This work demonstrates that a plasmid can function as an efficient biocatalyst in mediating the nitroaldol (Henry) reaction at high temperatures in ultrapure water. Compared with ssDNA, the plasmid displayed a remarkable catalytic efficiency (97% yield within 20 min). Aromatic aldehydes which bear strong or moderate electron-withdrawing groups reacted satisfactorily with nitromethane, which afforded the corresponding β-nitroalcohols in good yields within 2 h (up to 98%). By contrast, aliphatic and aromatic aldehydes with electron-donating groups did not react. Moreover, the yield significantly dropped when the size of the carbanion increased, and the yield was only 10% when nitropropane was used as the donor.

The one-to-one structural correspondence between any conjugated hydrocarbon CnHm and the borane BnHm+n is extended here, with the B3LYP/cc-pVDZ model, to pure conjugated carbon systems with the example of buckminsterfullerene C60 with the corresponding icosahedral isoelectronic system closo-borane B60H60, and the fluorine substituted systems B60F30H30 and B60F60 , all with icosahedral Ih symmetry. All systems correspond to energy minima in the potential energy hypersurface, except for B60(F30)in(H30)out . Selected electronic structure methods are used to characterize all systems: molecular electrostatic potentials (MEP), atomic charges, bond orders, and topological properties of the electron density within quantum theory of atoms-in-molecules (QTAIM) and electron-localization function (ELF) theory. In the particular case of B60H60 we use the recently developed Hückeloid model to characterize this system. The stability of the energy minimum icosahedral structure B60F60 could have an origin in F···F attractive interactions of the inner fluorine atoms of the cage.

In the past few decades, N-heterocyclic carbenes (NHCs) open the new field of organocatalysis in synthetic organic chemistry. This review highlights the dramatic progress in the NHC-catalyzed C−O bond formation based on the activation of aldehyde C(sp2)−H bonds. The oxidative and redox transformations for the synthesis of various molecules with structural diversity and complexity are summarized. Furthermore, new methods and strategies for NHC catalysis are emerging continuously; thus, cooperative catalysis with Brønsted acid, hydrogen-bonding catalyst, transition-metal catalyst, and photocatalyst is also described.

A enantioselective tandem transformation concerning asymmetric allylic decarboxylative addition and cyclization of N-nosylimines with vinylethylene carbonates (VECs) in the presence of [Rh(C2H4)2Cl]2, chiral sulfoxide-N-olefin tridentate ligand has been developed. The reaction of VECs with various substituted N-nosylimines proceeded smoothly under mild conditions, giving highly functionalized oxazolidine frameworks in good to high yields with good to excellent enantioselectivity.

A series of MgAl-layered double hydroxide (MgAl-HT), the calcined form at 500^oC (MgAlO_x) and the re-hydrated one at 25^oC (MgAl-HT-RH) were synthesized. Physicochemical properties of the catalysts were characterized by x-ray diffraction (XRD), scanning electron microscopy (SEM). Surface area of the as-synthesized, calcined and re-hydrated catalysts was determined by N₂ physisorption at -196^oC. CO₂-teperature programmed desorption (CO₂-TPD) was applied to determine the basic sites of catalysts. The catalytic test reaction was carried out using benzaldehyde and their derivatives with nitromethane and their derivatives. The Henry products (1-15) were obtained in a very good yield using MgAl-HT-RH catalyst either by conventional method at 90^oC in liquid phase, or under microwave irradiation method. The mesoporous structure and basic nature of re-hydrated solid catalyst were responsible for their superior catalytic efficiency. The robust nature was determined by using the same catalyst for five times, where the product % yield was almost unchanged significantly.

Various factors, such as uncertainty of component parameters and uncertainty of sensor meas-urement values, contribute to the difficulty of fault detection in the landing gear retrac-tion/extension hydraulic system. In this paper, we introduce linear fractional transformation technology and uncertainty analysis theory for the construction of the diagnostic bond graph of the landing gear retraction/extension hydraulic system. In this way, interval analytical redundancy relations and fault signature matrix can be derived. Using the fault signature matrix, existing faults of the system can be preliminarily detected and isolated. Additionally, interval analytical re-dundancy relations can be used to detect system faults in detail, and cases analysis can be carried out to determine if the actuator is externally or internally leaky, and if the landing gear selector valve is reversing stuck. Compared to the traditional analytical redundancy relations, this method takes into account the negative factors of uncertainty; and compared to the traditional absolute diagnostic threshold, the interval diagnostic threshold is more accurate and sensitive.

This article aims to solve the problem of robust supervision of a reverse osmosis desalination system (RO-DS) with two models, external model and bond graph model. The structure of an industrial system from the point of view of the external model operates according to several modes of operation (degraded and normal). For this external model, we cannot locate the faults since we are talking about a global operation of the system. The possible solution for the development of research was to use the multidisciplinary model called bond graph. This model by its graphic nature and using a unified language makes it possible to model the industrial system element by element from where it helps the user not only to detect the faults but also to locate them when they appear in the system. The results suggest that the use of the bond graph model for alarm 02 is a reverse osmosis error (RO1); these phenomena are readable on the bond graph model and can be quantified by equations. The equation of the model of this reverse osmosis (RO1) is found in the residual equations (r5, r6 and r7), so that these residues will be sensitive to this rupture. The possible solution during research development was to use the bond graph model to supplement information with physical knowledge and to locate faults. This article also describes the operating safety (by minimizing false alarms and non-detections as well as delays in fault detection) of the desalination system by using the bond graph model described in Linear Fractional Transformation (LFT) form for enable it to manage the robust supervision of a desalination system. An approach based on (LFT-BG) is developed to monitor tank leakage (Cu) and reverse osmosis (RO1 and RO2) faults or valve level (V1 and V2) closures and membrane clogging reverse osmosis (Rm1 and Rm2) that can occur in the reverse osmosis desalination system (RO-DS).

The current study explores the problem of illiquidity in the corporate bond market and examines a broad set of liquidity proxies through empirical investigation. Purpose: The purpose of this paper is to give solution to the global issue of illiquidity in the corporate bond market. The problem is identified by many researchers and this paper attempts to find out the viable solution of the "fungibility route" as an alternative to the "liquidity route". Design/ Methodology: An Analysis of a sample size of 2,34,772 trade data of corporate bonds and a sample size of 2,00,607 trade data of G-securities is done to identify the problem. Findings / Solution proposed: A mathematical model based on credit risk differential and sensitivity differential is proposed to find out the fair value at which an illiquid bond can be swapped by a liquid bond. To arrive at the fair value of the illiquid bond, we have calculated risk adjusted discount rate using modified duration and credit risk differential. With our solution, it is possible to enhance the liquidity of the bond not directly but through fungibility route. Originality: the research is first of its kind in which solution is given to the global problem of corporate bond illiquidity. To execute the trade in the fungibility route, proposed parties involved are the Fungibility platform, the initiator, and the bidder. The derived fair value would facilitate trade and serve as an exit strategy for illiquid bond holders worldwide.

The hybrid bond graph has been studied in depth for scalar bond graphs, but how does this translate to the multi-bond graph? Here, the controlled junction – used to model structural switching such as contact – is extended to the multi-bond case. This is a simple process, assuming that all bonds switch simultaneously (which makes physical sense). A controlled 0-junction is applied to multi-bond graph of a car, which can lose contact with the ground in cornering. Dynamic causality features, but this can be accommodated using an equational submodel in 20-Sim (in a manner similar to that used with scalar bond graphs). The junction is proposed for subsequent work to develop a validated multi-body dynamics car model in cornering.

Carbon fiber reinforced polymer (CFRP) has been used widely in strengthening of steel structures. Steel/CFRP systems subjected to elevated temperatures is realistic in a summer climate event in many countries where the temperature in steel may approach 50 °C or even higher, which will lead to the degradation of the bond performance between CFRP and steel. Therefore, predicting the bond behavior of the CFRP/steel system under elevated temperature is critical. This paper investigated the mechanical performance of CFRP/steel adhesively-bonded double strap joints at elevated temperatures. Thirty CFRP-steel double strap joints were tested to failure under temperatures between 10 °C and 90 °C. It was found that the joint failure mode changed from adherend failure to debonding failure as the temperature approached T_g. In addition, the ultimate load and joint stiffness decreased significantly at temperatures near to and greater than T_g. Based on the experimental results, a model is proposed to predict the bond stress of the CFRP/steel at different temperatures.

Atoms in Molecules (AIM), Natural Bond Orbital (NBO), and normal coordinate analysis have been carried out at the global minimum structures of TH₅⁺ (T = C/Si/Ge). All these analyses lead to a consistent structure for these three protonated TH₄ molecules. The CH₅⁺ has a structure with three short and two long C-H covalent bonds and no H-H bond. Hence, the popular characterization of protonated methane as a weakly bound CH₃⁺ and H₂ is inconsistent with these results. However, SiH₅⁺ and GeH₅⁺ are both indeed a complex formed between TH₃⁺ and H₂ stabilized by a tetrel bond, with the H₂ being the tetrel bond acceptor. The three-center-two-electron bond (3c-2e) in CH₅⁺ has an open structure, which can be characterized as a V-type 3c-2e bond and that found in SiH₅⁺ and GeH₅⁺ is a T-type 3c-2e bond. This difference could be understood based on the typical C-H, Si-H, Ge-H and H-H bond energies. Moreover, this structural difference observed in TH₅⁺ can explain the trend in proton affinity of TH₄. Carbon is selective in forming a ‘tetrel bond’ and when it does, it might be worthwhile to highlight it as a ‘carbon bond’.

The state of knowledge of properties of the Andromeda Galaxy (also known as M31) is reviewed. The spatial structure of the Andromeda Galaxy, its main source populations and the properties of its gas and dust are discussed. To understand the formation history of the Andromeda Galaxy, the critical issues of its star formation history and the gas streams and dwarf galaxies in its surrounding environment are reviewed. Emphasis is on recent studies with important earlier work described in the references provided here. It is important to understand the Andromeda Galaxy because it is the nearest large external galaxy and is close enough for high resolution studies. This allows the Andromeda Galaxy to be used as a template to understand more distant and less resolved galaxies in the universe.

Quasicrystals are a class of ordered solids made of typical metallic atoms but they do not exhibit the physical properties usually signaling the presence of metallic bonding and their electrical and thermal transport properties resemble a more semiconductor-like than metallic character. In this paper I first review a number of experimental results and numerical simulations suggesting that the origin of the unusual properties of these compounds can be traced back to two main features. For one thing, we have the formation of covalent bonds among certain atoms grouped into clusters at a local scale. Thus, the nature of chemical bonding among certain constituent atoms should play a significant role in the onset of non-metallic physical properties of quasicrystals bearing transition-metal elements. On the other hand, the self-similar symmetry of the underlying structure gives rise to the presence of an extended chemical bonding network due to a hierarchical nesting of clusters. This novel structural design leads to the existence of quite diverse wave functions, whose transmission characteristics range from extended to almost localized ones. Finally, the potential of quasicrystals as thermoelectric materials is discussed on the basis of their specific transport properties.

Theoretical approaches to calculate pKa values for Brønsted acids is a challenging task that, most of the time, involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, by considering the electrostatic potential on acidic hydrogen atoms in a similar fashion that a σ–hole is defined, we calculated the maximum surface potential, V_S,max, and used it as a descriptor to correlate it with experimental acidity constants. These values were calculated using the CPCM implicit solvent model (water) with six different methods: five density functionals and the Møller–Plesset second order perturbation theory. Six different basis sets were combined with each method in order to benchmark a total of thirty-six levels of theory. Overall, 1080 calculations were performed and found to correlate with experimental data. The ωB97X-D/6-31+G(d,p) level of theory stands as the best one for consistently reproduce the reported pKa values.

MP2/aug-cc-pVTZ calculations were carried out for the ZFH₃-B complexes (Z = C, Si, Ge, Sn and Pb; B = C₂H₂, C₂H₄, C₆H₆ and C₅H₅^-; relativistic effects were taken into account for Ge, Sn and Pb elements). These calculations are supported by other approaches; the decomposition of the energy of interaction, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) method. The results show that tetrel bonds with π-electrons as Lewis bases are classified as Z…C links between single centers (C is an atom of the π-electron system) or as Z…π interactions where F-Z bond is directed to the mid-point (or nearly so) of the CC bond of the Lewis base. The analogues systems with Z…C/π interactions were found in the Cambridge Structural Database (CSD). It was found that the strength of interaction increases with the increase of the atomic number of the tetrel element and that for heavier tetrel elements the ZFH₃ tetrahedral structure is more deformed towards the structure with the planar ZH₃ fragment. The results of calculations show that the tetrel bond is sometimes accompanied by the Z-H…C hydrogen bond or even sometimes the ZFH₃-B complexes are linked only by the hydrogen bond interaction.

Linear-width is a well-regarded width parameter in graph theory. The constructs of linear loose tangle and linear tangle present obstacles to attaining linear-width. In this succinct paper, our primary focus will be the exploration of maximal linear loose tangles.

The continental shale layers are more complex in matrix pore-microfracture interactions and connectivity characteristics under the influence of tuff devitrification, which limits the explicit understanding of the coupling relationship between wettability and pore structure, as well as hydrocarbon flow behavior. Therefore, the influence of tuffaceous components on the reservoir formation mechanism and oil-rich effect of the continental shale formation system is a critical issue to be solved. The Upper Triassic Yanchang Formation tuffaceous shale in Ordos Basin and the Middle Permian Jingjingzigou Formation tuffaceous shale in the southern margin of Junggar Basin is taken as the research objects, using whole-rock mineral composition analysis, FE-SEM observation and digital image processing and extraction, as well as wettability angle determination and spontaneous imbibition experiments to illustrate the influence of the difference of devitrification extent on reservoir pore connectivity and interfacial wettability in two different environments of freshwater and saline lacustrine basins, and summarize the reservoir formation differential pattern under the influence of devitrification. The results show that the saline lacustrine is significantly modified by devitrification. The pore plane porosity of the devitrified tuffaceous shales in the saline lacustrine is higher than that of the tuffaceous shales in the freshwater; the oleophilic of the saline lacustrine tuffaceous shales is better than that of the tuffaceous shales in the freshwater, moreover, the pore connectivity of the saline lacustrine tuffaceous shales is better than that of the tuffaceous shales in the freshwater. Wettability and connectivity control the storage performance of shale oil in the tuffaceous shales formation system. The more oleophilic the reservoir wettability is, the better the pore connectivity is, and the better the reservoir of tuffaceous shale formation system is. According to the different extents of devitrification, two different reservoir formation models of freshwater and saline lacustrine are established, which are of great theoretical and practical significance to enrich the theory of shale oil enrichment and reservoir formation in the continental shale formation system and to guide the exploration of continental shale oil benefits.

Azapeptides have gained much attention due to their ability to enhance the stability and bioavailability of peptide drugs. Their structural preferences, essential to understanding their function and potential applica-tion in the peptide drug design, remain largely unknown. In this work, we systematically investigated the conformational preferences of three azaamino acid residues in tripeptide models, Ac-azaXaa-Pro-NHMe [Xaa= Asn (4), Asp (5), Ala (6)], using the popular DFT functionals, B3LYP and B3LYP-D3. A solvation model density (SMD) was used to mimic the solvation effect on the conformational behaviors of azapep-tides in water. During the calculation, we considered the impact of the amide bond in the azapeptide mod-els on the conformational preferences of models 4-6. We analyzed the effect of the hydrogen bond be-tween the side-chain main chain and main-chain main-chain on the conformational behaviors of azapep-tides 4-6. We found that the predicted lowest energy conformation for the three models differs depending on the calculation methods. In the gas phase, B3LYP functional indicates that the conformers tttANP-1 and tttADP-1 of azapeptides 4 and 5 correspond to the type I of -turn, the lowest energy conformation with all-trans amide bonds, respectively. Considering the dispersion correction, B3LYP-D3 functional predicts the conformers tctANP-2 and tctADP-3 of azapeptide 4 and 5, which contain the cis amide bond preceding the Pro residue, as the lowest energy conformation in the gas phase. The results imply that azaAsx and Pro residues may involve cis-trans isomerization in the gas phase. In water, the predict-ed lowest energy conformer of azapeptides 4 and 5 differs from the gas phase results and depends on the calculational method. For azapeptide 6, regardless of calculation methods and phases, tttAAP-1 (-I turn) is predicted as the lowest energy conformer. The results imply that the effect of the side chain that can form hydrogen bonds on the conformational preferences of azapeptides 4 and 5 may not be negligible. We compared the theoretical results of azaXaa-Pro models with those of Pro-azaXaa models, showing that in-corporating azaamino acid residue in peptides at different positions can significantly impact the folding patterns and stability of azapeptides.

The purpose of this study is to check out the involvement of entropy in Mpemba effect. Provided that preheating of the water the cooling duration is reduced, we theoretically show that water gains more entropy when warmed and re-cooled to the original temperature.

The structural performance of reinforced concrete relies heavily on the bond between reinforcement and concrete. In nonlinear finite element analyses, bond is either modelled by merged, also called perfect bond, or coincident with slip, also called bond-slip, approaches. Here, the performance of these two approaches for the modelling of failure of reinforced concrete was investigated using a damage-plasticity constitutive model in LS-DYNA. Firstly, the influence of element size on the response of tension-stiffening analyses with the two modelling approaches was investigated. Then, the results of the two approaches were compared for plain and fibre reinforced tension stiffening and a drop weight impact test. It was shown that only the coincident with slip approach provided mesh insensitive results. However, both approaches were capable of reproducing the overall response of the experiments in the form of load and displacements satisfactorily for the meshes used.

Three ternary mixtures composed by choline chloride (ChCl), ethylene glycol (EG) and a second hydrogen bond donor (HBD) as ethanol (A), 2-propanol (B), and glycerol (C) were studied in terms of composition related to the band gap energy (BGE). A Design of Experiments (DoE) approach, and in particular a Simple Lattice three-components design, was employed for determining the variation of the BGE upon the composition of each system. UV-VIS analysis and subsequent Tauc plot methodology provided the data requested from the DoE and multivariate statistical analysis revealed a drop of the BGE in correspondence to specific binary compositions for systems A and B. In particular, a BGE of 3.85 eV was registered for the mixtures ChCl/EtOH (1:1), and ChCl/2-propanol (1:1), which represents one of the lowest values ever observed for these systems.

Formation avoidance is one of the critical technologies for autonomous underwater vehicle (AUV) formations. To this end, a cooperative obstacle avoidance algorithm based on an improved artificial potential field and a consistency protocol is proposed in this paper. A cooperative obstacle avoidance algorithm based on the improved artificial potential field method and consistency protocol is proposed for the local obstacle avoidance problem of AUV formation. Firstly, for the disadvantage that the traditional artificial potential field method is easy to fall into local minima, an auxiliary potential field perpendicular to the AUV moving direction is designed to solve the problem that AUVs are easy to have zero combined force in the potential field and local minima. Secondly, the control law of AUV formation that keeps the speed and position consistent is designed for the problem that the formation will change during the local obstacle avoidance of the formation system. The control conflict problem of the combined algorithm of the artificial potential field law and the consistency protocol is solved by adjusting the desired formation of the consistency protocol through the potential field force. Finally, the bounded energy function demonstrates system convergence's stability. The simulation verification confirmed that the AUV formation could achieve the convergence of the formation state under local obstacle avoidance.

H-bonding, including H-bond donor (HBD) with electron-rich part of a substrate and H-bond acceptor (HBA) with electron-deficient part of a substrate, has achieved massive success. Faster transformation often correlates with more donicity of HBD. Besides the positive charge are employed to enhance the donicity of HBD, the electron withdrawing groups become a dissimilar approach for increasing the donicity of HBD. We describe newly designed H-bond donor catalysts, tris(monoalkylamino)cyclopropenium, implemented by vicinal positive charged on the cyclopropenium core. The counter anion became potential HBA to activate the electron-deficient part of a substrate. The tris(phenylamino)cyclopropenium chloride (TPAC·Cl) as a representative catalyst was applied in Friedel–Crafts alkylation of indoles with nitroalkenes. X-ray analyses of a single crystal of TPAC·Cl described the 3D architecture and the delocalized cationic charge in the solid state. Unit formal positive charge turned N–H moieties into H-bond donor (HBD) and the counter chloride anion exhibited potential H-bond acceptor (HBA). The HBD and HBA displayed cooperative organocatalysis in Friedel–Crafts alkylation of indoles with nitroalkenes. A new class of hydrogen bonding catalysis and working mechanism were proposed.

Increased traffic in combination with growing environmental impacts, have led to accelerated degradation of the built infrastructure. In reinforced concrete structures, the corrosion of steel reinforcement is the predominant cause of deterioration. Thus, over the last years the use of glass fiber reinforced polymer (GFRP) composites as internal reinforcement bars (rebars) for concrete structures was evaluated, and has been proved to be a viable alternative to traditional steel reinforcement mainly due to its tensile strength and non-corrosive nature. However, thus far, the GFRP rebar market is diverse and manufacturers around the world produce GFRP rebar types with different surface enhancement to improve the bond to concrete characteristics. In this study, the bond performance of three dissimilar GFRP rebar types (sand coated, helically grooved and with surface lugs) was evaluated over time in seawater environments, with a focus on the bond strength. Accordingly, specimens were expose to seawater in circulating chambers, at three different temperatures (23 °C, 40 °C and 60 °C) for multiple time periods (60 and 120 days). To evaluate the bond performance, pullout tests were conducted according to ASTM D7913 [1]. The results showed that the bond strength varies with surface enhancement features. However, the bond strength didn’t vary significantly with exposure time and temperature for all three evaluated rebar types.

The aim of this study was to using a lignin based resin (LB) to improve the performance of the soy flour based adhesive. Soy flour (SF), polyamidoamine-epichlorohydrin (PAE), LB was used to develop a plywood adhesive. The solid content and viscosity of the adhesive, functional groups, thermo-stability, and crystallinity of the cured adhesive were characterized and the performance of the resultant adhesive was evaluated by fabricating three-ply plywood. Results showed using LB and PAE mixture to modify SF adhesive improves dry and wet bond strength by 66.3 and 184.2%. PAE contributed more for the wet bond strength improvement and the LB contributed more for the dry bond strength. The improvement was attributed to: 1) LB/PAE reacted with the functions of the soy protein and form a cross-linking network; 2) Polycondensation reaction between LB molecules further improved crosslinking density of the adhesive and formed a interpenetration structure with crosslinked protein; 3)The easy penetration of LB on wood surface and formed more interlock with wood. The denser structure created by LB and PAE mixture improved the thermal stability and decreased the crystallinity of cured adhesive. The usage of the LB and PAE mixture increased solid content by 35.5%, meanwhile, makes its viscosity acceptable for the industrial application.

Motivated by the fact that the restrictive conditions for a Turing instability are relaxed in sub- diffusive regime, we investigate the effects of subdiffu- sion in the predator−prey model with toxins under the homogeneous Neumann boundary condition. First, the stability analysis of the corresponding ordinary differ- ential equation is carried out. From this analysis, it fol- lows that stability is closely related to the coefficient of toxicity. In addition, the temporal fractional derivative does not systematically widen the range of parameters to maintain a point in the stability domain. Further- more, we derive the condition which links the Turing instability to the coefficient of toxicity in the subdif- fusive regime. System parameters are varied in order to test our mathematical predictions while comparing them to ecological literature. It turns out that the mem- ory effects, linked to the transport process can, depend- ing on the parameters, either stabilize an ecosystem or make a completely different configuration.

For a nonzero normed linear space X‎, ‎we will define some different classes of fuzzy norms on X generated by linear and bounded linear functionals‎. ‎Also separate continuity of the elements of each class are investigated‎. ‎The aim of this research is to introduce a source of examples and counterexamples in the field of fuzzy normed spaces‎.

The treatment of the bulky Rind-based dibromosilanes, (Rind)2SiBr2 (2) [Rind = 1,1,7,7-tetra-R1-3,3,5,5-tetra-R2-s-hydrindacen-4-yl: EMind (a: R1 = Et, R2 = Me) and Eind (b: R1 = R2 = Et)], with two equivalents of tBuLi in Et2O at low temperatures resulted in the formation of blue solutions derived from the diarylsilylenes, (Rind)2Si: (3). Upon warming the solutions above −20 °C, the blue color gradually faded, accompanying the decomposition of 3 and yielding the cyclic hydrosilanes (4) via intramolecular C−H bond insertion at the Si(II) center. The molecular structures of the bulky Eind-based 3b and 4b were confirmed by X-ray crystallography. Thus, at −20 °C, blue crystals were formed (Crystal-A), which were identified as mixed crystals of 3b and 4b. Additionally, colorless crystals of 4b as a singular component were isolated (Crystal-B), whose structure was also determined by an X-ray diffraction analysis. Although the isolation of 3 was difficult due to their thermally-labile nature, their structural characteristics and electronic properties were discussed based on the experimental findings complemented by computational results. We also examined the hydrolysis of 3b to afford the silanol, (Eind)2SiH(OH) (5b).

Concrete cracks and local damage can affect the bond performance between concrete and steel bars, thereby reducing the durability of reinforced concrete structures. Compared with general concrete crack repair methods, biomineralization repair not only has effective bonding capabilities but is also particularly environmentally friendly. In view of this, this study aimed to apply biomineralization technology to repair damaged fiber-reinforced lightweight aggregate concrete (LWAC). Two groups of LWAC specimens were prepared. The control group used lightweight aggregates (LWAs) without bacterial spores and nutrient sources, and the experimental group used LWAs containing bacterial spores and nutrient sources. These specimens were first subjected to compression tests and pull-out tests, respectively, and thus were damaged. After the damaged specimen healed itself in different ways for 28 days, secondary compression and pull-out tests were conducted. The self-healing method of the control group involved placing the specimens in an incubator. The experimental group was further divided into experimental group I and experimental group II. The self-healing method of experimental group I was the same as that of the control group. The self-healing method of experimental group II involved soaking the specimen in a mixed solution of urea and calcium acetate for two days, and then taking it out and placing it in an incubator for two days, with a cycle of four days. The test results showed that, compared with the control group specimens, the relative bond strength ratio of the experimental group II specimens increased by 17.9%. Moreover, the EDS and XRD analysis results confirmed that the precipitate formed at the crack was calcium carbonate, which improved the compressive strength and bond strength after self-healing. This indicates that the biomineralization maintenance method used in experimental group II is more effective.

2,3,5,6-Tetramethyl-1,4-diisocyanobenzene (1), 1,4-diisocyanobenzene (2), and 1,4-dicyanobenzene (3) were co-crystallized with 1,3,5-triiodotrifluorobenzene (1,3,5-FIB) to give three cocrystals, 1·1,3,5-FIB, 2·2(1,3,5-FIB), and 3·2(1,3,5-FIB), which were studied by XRD. Common feature of the three structures is the presence of I···Cisocyanide or I···Nnitrile HaBs occurred between an iodine -hole and the isocyanide C- (or the nitrile N-) atom. The diisocyanide and dinitrile cocrystals, 2·2(1,3,5-FIB) and 3·2(1,3,5-FIB), are isostructural thus providing a basis for accurate comparison of the two types of noncovalent linkages of CN/NC groups in the composition of structurally similar entities and in one crystal environment. The bonding situation was studied by a set of theoretical methods. Diisocyanides are more nucleophilic than the dinitrile and they exhibit stronger binding to 1,3,5-FIB. In all structures, the HaBs are mostly determined by the electrostatic interactions, but the dispersion and induction components also provide a noticeable contribution and make the HaBs attractive. Charge transfer has a small contribution (<5%) to the HaB and it is higher for the diisocyanide than for the dinitrile systems. At the same time, diisocyanide and dinitrile structures exhibit typical electron-donor and -acceptor properties in relation to the HaB donor.

In this paper, a quick and efficient method for preparation of scopolamine hydrobromide with high purity was introduced, named as magnetic field induced crystallization. Based on the solubility difference between scopolamine and scopolamine hydrobromide, salifying crystallization was selected and then treated with the synergistic effect of magnetic field to achieve the aim of scopolamine purification. The effects of crystallization solvents and magnetic field intensity on the crystallization process of scopolamine hydrobromide, as well as the influnence of magnetic field on the crystal growth direction were investigated. The results revealed that after treatment under magnetic field, the shortened induction time (25.64%-75.46%), the increased purity of crystals (0.95%-2.92%) and the improved recovery rate (4.51%-10.78%) were achieved. Furthermore, we also found that magnetic field could destroy the hydrogen bond in the solution, and change the physical properties of the mother liquid, so as to promote the nucleation formation and crystal growth. The above experiments suggested that the external magnetic field has the potential to be a feasible method for scopolamine preparation.

The bond index is an indicator of the grindability of the material and is widely used in the preparation of mineral raw materials and the cement industry. Paper offers new, abbreviated and simplified procedure to determine Bond work index that relies on first-order kinetics law and can be performed with any number of grinding cycles, depending on the desired accuracy of the required data. The parameters G and P80 of each grinding cycle are multiplied by the newly founded coefficients giDT and piDT to obtain values approximately equal to these parameters of the last grinding cycle when the equilibrium state is reached in the standard test. The paper presents comparative results obtained by standard Bond and new shortened procedure on individual samples of andesite, limestone, copper-ore and smelter slag and on composite samples of andesite from limestone and copper-ore with smelter slag in different mass ratios. As the number of grinding cycles increases, the precision of the shortened procedure increases, and the mean square error decrease 3.59%, 2.61% and 1.74% for two, three and four grinding cycles.

Let $n \geq 2$ be a fixed integer and $\mathcal{A}$ be a $C^*$-algebra. A permuting $ n $-linear map $ \mathcal{G} : \mathcal{A} ^{n} \rightarrow \mathcal{A} $ is known to be symmetric generalized $n$-derivation if there exists a symmetric $n$-derivation $ \mathfrak{D} : \mathcal{A} ^{n} \rightarrow \mathcal{A} $ such that $ \mathcal{G} \left(x_{1}, x_{2}, \ldots, x_{i} x_{i}^{\prime}, \ldots, x_{n}\right)= \mathcal{G} \left(x_{1}, x_{2}, \ldots, x_{i}, \ldots, x_{n}\right) x_{i}^{\prime}+x_{i} \mathfrak{D} (x_{1}, x_{2},\ldots, x_{i}^{\prime}, \ldots, x_{n})$ holds for all $x_{i}, x_{i}^{\prime} \in \mathcal{A} $. In this paper, we investigate the structure of $C^*$-algebras involving generalized linear $n$-derivations. Moreover, we describe the forms of traces of linear $n$-derivations satisfying certain functional identity.

In this paper, a 3 DOF gyrscope position control have been designed and controlled using optimal control theory. An input torque has been given to the first axis and the angular position of the second axis have been analyzed while the third axis are kept free from rotation. The system mathematical model is controllable and observable. Linear Quadratic Integral (LQI) and Linear Quadratic State Feedback Regulator (LQRY) controllers have been used to improve the performance of the system. Comparison of the system with the proposed controllers for tracking a desired step and random angular position have been done using Matlab/Simulink Toolbox and a promising results has been analyzed.

This paper presents the application of optimal control problem in modeling of stirred tank heater temperature control. The analysis of the open loop system shows that the system is not efficient without a controller. Linear Quadratic Gaussian (LQG) and Linear Quadratic Integral (LQI) controllers are used to increase the performance of the system. Comparison of the closed loop system with the proposed controllers have been done with Matlab/Simulink Toolbox and a promising results have been analyzed.

The observation of the S-star orbits has established the existence of a supermassive compact object at the galactic centre. However, the G2 gas cloud orbit and absence of observations on event horizon-scale distances have challenged the central black hole model. In addition, the Planck Legacy 2018 (PL18) release has preferred a positively curved early Universe with a confidence level greater than 99%. In this study, the formation of a galaxy from the collapse of a supermassive gas cloud in the early Universe is modelled based on interaction field equations as a 4D relativistic cloud-world that flows and spins through a 4D conformal bulk of a primordial positive curvature considering the preference of the PL18 release. Owing to the curved background, this scenario of galaxy formation reveals that the core of the galaxy undergoes a forced vortex formation with a central event horizon leading to opposite vortices (traversable wormholes) that spatially shrink through evolving in the conformal time. It indicates that the galaxy and its core are formed at the same process where the surrounding gas clouds form the spiral arms due to the frame-dragging induced by the fast-rotating core. Accordingly, the G2 gas cloud that only faced the drag effects could be explained if its orbit is around one of the traversable wormholes but at a distance from the central event horizon. Further, the simulation of the cloud-world flow through a positively curved early bulk demonstrates the fast orbital speed of outer stars owing to external fields exerted on galaxies as they have travelled through conformally curved spacetimes. These findings could elucidate the fast orbital speed of outer stars in galaxies while the formation of a galaxy and its core simultaneously could explain the supermassive compact galaxy core growth to a mass of ~10⁹ M_⊙ at just 6% of the current Universe age.

Sea fog event over the Eastern Yellow Sea on 15–16 April 2012 was reproduced in the Weather Research and Forecasting (WRF) simulation with high-resolution to investigate the roles of phys-ical processes and synoptic-scale flows on advection fog with sea surface warming. Initially, longwave radiative cooling (LRC) with negative sensible heat flux (SHF) due to the turbulence af-ter sunset triggered a formation of cloud at the surface under the moist advection with a southerly wind. This is a conventional type of advection fog. At night, continuous cooling due to longwave radiation and SHF near the surface modulated the change of the SHF from negative to positive, resulting in a drastic increase in the latent heat flux (LHF) that provided sufficient moisture at lower atmosphere (self-moistening). This is a favorable condition for advection fog with sea sur-face heating (ssH), and this transition represents advection fog with ssH. Enhanced turbulent mixing driven by a buoyancy force increased the depth of the sea fog with a gradual rise in the marine atmospheric boundary layer (MABL) height, even at nighttime. In addition, cold advec-tion with a prevailing northerly wind at the top of the MABL led to a drastic increase in turbulent mixing and the MABL height, which resulted in rapid growth of the height of sea fog due to ver-tical diffusion. After sunrise, shortwave radiative warming in the fog layers offsetting the LRC near the surface weakened thermal instability, which contributed to the reduction in the MABL height, even during the daytime. In addition, dry advection of northerly wind induced dissipa-tion of the fog via evaporation. An additional sensitivity test of sea surface salinity showed weaker and shallower sea fog than the control due to the decrease in both the LHF and local self-moistening.

Development encompasses processes that occur at multiple length-scales, includ- ing gene regulatory interactions, cell movements and reorganisation, cell signalling and growth. It is essential that the timing of events in all of these different processes are coordinated to generate well patterned tissues and organs. However, how the timing of intrinsic cell state changes is coordinated with events at the multi-tissue and whole organism level is unknown. Here, we argue that an important mechanism which accounts for integration of timing across levels of organisation is provided by tissue tectonics: i.e. how morphogenetic events driving tissue shape change result in the relative displacement of signalling and responding tissues and coordinate devel- opmental timing across scales. In doing so, tissue tectonics provides a mechanism by which the cell specification events intrinsic to cells can be modulated by the temporal exposure to extracellular signals. This exposure is in turn regulated by higher-order properties of the embryo such as their physical properties, rates of growth and the combination of dynamic cell behaviours impacting tissue morphogenesis. Tissue tec- tonics creates a downward flow of information from higher to lower levels of biological organisation, providing an instance of downward causation in development.

Based on the marine natural products piperafizine B, X334 and our previously reported compound 4m, fourteen novel 3,6-diunsaturated 2,5-diketopiperazine (2,5-DPK) derivatives (1-2, 4-6, 8-16), together with two known ones (3 and 7), were designed and synthesized as anticancer agents against cell lines A549 and Hela. The MTT assay results showed that the derivatives 6, 8-12 and 15 had moderate to good anticancer capacities with the IC50 values ranging from 0.7 to 8.9 μM. Among them, compound 11 with naphthalen-1-ylmethylene and 2-methoxybenzylidene functions at the 3- and 6-positions of 2,5-DPK ring, respectively, displayed good inhibitory activities to both cancer cells A549 (IC50 = 1.2 μM) and Hela (IC50 = 0.7 μM). It could also induce apoptosis and obviously block the cell cycle progression at G2/M phase in both cells at 1.0 μM. The electron withdrawing functions might not be favorable for the derivatives with high anticancer activities. Additionally, compared to piperafizine B and X334, these semi-N-alkylated derivatives have high liposolubilities (&gt; 1.0 mg•mL-1). Compound 11 can be further developed aiming to the discovery of novel anticancer candidate.

Herdsmen use different techniques, as per varying geographies and cultures, to keep the cohesion within herds and avoid animals getting lost or predated. However, there is no study on the social behaviour of yaks and on herdsmen management practices. Therefore, this ethology study was initiated by ethnographic inquiries. In Manang, the success of the shepherd is dictated by his personal attribute of “Khula man” or open-heartedness. This attribute refers to good intentions and emotions such as empathy that allows the shepherd to focus more on others than on ownself. This cultural method of assessing the skills required to become a successful and knowledgable shepherd guided us to study the effect of cultural values on the herd’s social behavior. We collected data from two herds living at the same settlement (Yak kharka, 4,100 m altitude, Nepal) by equipping them with loggers. One of the herdsman used the tether rope while other did not. Moreover, the Thaku herd had a more proactive shepherd than the Phurba one. In each herd, 17 animals were equipped with one actigraph wgt3x-BT to measure activity using accelerometer and spatial associations using proximity recorder. One of the herds was equipped with GPS (N=11) as well. Using GPS locations and activity, we showed that the two herds were cohesive and synchronised their activities but the herd with the tether rope was more cohesive. The shepherds also have personal knowledge of the social relationships of their herds and use these relationships to keep the group cohesive and to well manage cattle.

In recent years, various optical measurement technologies such as far-infrared spectroscopy, low-frequency Raman spectroscopy, optical Kerr effect spectroscopy, and two-dimensional Raman-terahertz spectroscopy have developed vigorously. By comparing the complementary aspects detected by various linear and nonlinear spectroscopic techniques, a coherent picture emerges from studies of dynamics in water. Numerous molecular dynamics experiments and theoretical investigations have demonstrated low-frequency molecular motions in liquid water. For example, intermolecular hydrogen bond vibration, molecular reorientation motion, and the interaction between molecule/ionic solute and hydrogen bond all occur in the THz region, which are closely related to their physical/chemical properties and structural dynamics. However, precise probing of various modes of motion is difficult due to the complexity of the collective and cooperative motion of molecules and the spectral overlap of related modes. With the development of THz optical technology, current state-of-the-art THz sources can generate pulsed electric fields with peak intensities on the order of ~MV/cm. Such strong fields make it possible to use THz waves as the driving light source for nonlinear polarization of the medium, which in turn leads to the development of the emerging terahertz Kerr effect (TKE) spectroscopy technique. Many low-frequency molecular motion modes, such as the collective directional motion of molecules and the cooperative motion under the constraint of weak intermolecular interactions, are resonantly excited to unprecedentedly strong amplitudes driven by the THz electric field. Thereby the collected responses are increased. The TKE technique thus creates an interesting prospect for investigating low-frequency dynamics in these media. In view of this, this paper firstly summarizes the research work on the measurement mechanism of TKE spectroscopy by taking the solid material without low-frequency molecular dynamics process as an example. Starting from the principle of TKE technology and the exploration of the properties of solid matter using this technology, its application in the exploration of low-frequency molecular dynamics of liquid water and aqueous solutions is introduced. Liquid water is considered the building block of life and possesses many extraordinary physical and biochemical properties. Its hydrogen bonding network plays a crucial role in these properties. It is generally believed that the ability of water to form complex hydrogen-bonding networks is the main reason for its various kinetic and thermodynamic properties that are different from other liquids. However, the exact structure of the hydrogen-bonding network, the spatial extent of its existence, and the associated timescale are not known. And the relevant spectral information of the basic properties of the reaction water is still not known. Therefore, it is of great significance to evaluate the hydrogen bond-related kinetic properties of liquid water by optical means.

A facile solid-phase synthetic method for incorporating the imidazoline ring motif, a surrogate for a trans peptide bond, into bioactive peptides is reported. The example described is the synthesis of an imidazoline peptidomimetic analog of an insect pyrokinin neuropeptide via a cyclization reaction of an iminium salt generated from the preceding amino acid and 2,4-diaminopropanoic acid (Dap).

The Langmuir isotherm is a widely used model for analyzing adsorption equilibrium data. This study evaluated the efficiency and accuracy of all four linear forms of the Langmuir isotherm and its non-linear form using 67 experimental data sets selected from the literature. The results showed that only if all four linear forms simultaneously show high accuracy, then the non-linear form also shows high accuracy, and therefore it can be said that the process probably follows the Langmuir isotherm. On the contrary, when at least one of the four linear forms of the Langmuir isotherm has low accuracy, it means that the non-linear form also has low accuracy, and it can be concluded that this process does not follow the Langmuir isotherm. This research suggests that all four linear forms of the Langmuir isotherm should be evaluated simultaneously to conclude whether the studied system follows the Langmuir isotherm or not. In other words, relying on only one of the four linear forms of the Langmuir isotherm to model adsorption and calculate the Langmuir constant and maximum adsorption capacity is an incomplete approach, contrary to the conventional approach.

Siliceous sandstones used in Khmer temples such as the Prasat Basset, Wat Ek Phnom, Phnom Banan temples in Battambang Province, Phnom Chisor and Ta Prohm temples in Ta Keo Province, and Wat Nokor Bachey temple in Kampong Cham Province in Cambodia were investigated in this study. Chemical composition analyses and magnetic susceptibility measurements were conducted for the sandstone blocks used in these temples. Siliceous sandstone is a primary construction material in all investigated temples. Two types of siliceous sandstone, pale brown and red, were found. Pale brown siliceous sandstone was used for the construction of all the investigated temples. In contrast, red siliceous sandstone was found only in the Wat Ek Phnom, Prasat Basset, and Phnom Banan temples. It is suggested that the pale brown siliceous sandstone originated from the Phra Wihan Formation within the Khorat Group. Based on the chemical composition analysis, the pale brown siliceous sandstone in the Ta Prohm temple at Tonle Bati and the Wat Nokor Bachey temple may have been sourced from the lower level of the Phra Wihan Formation. In contrast, the pale brown siliceous sandstone used in the Prasat Basset, Wat Ek Phnom, and Phnom Banan temples was likely sourced from the upper level. The origin of the red siliceous sandstone is proposed to be from the Sao Khua Formation, which is situated above the Phra Wihan Formation.

Depressions containing partially molten rocks were investigated in Quaternary pebbly sedi-ments in Alpine foreland in Bavaria, Germany. Ruins of limekilns from 18-19th centuries are abundant around Seeshaupt. They are usually associated with earthworks for fuel feeding and protection from wind. Depressions contain partially molten stones from furnace walls, with lime and burnt loam remnants. On the surface of pebbles (typically gneisses), green glass formed with chemical composition possibly affected by moderately volatile components of wood biomass, mainly K and Cu. Thermoplastic deformation of pebbles is limited and the sur-face melt deformation points to slow flow. At Emmerting, on the other hand, two walled circu-lar depressions which lack additional earthworks have been identified as possible impact cra-ters. Thermally affected pebbles show much more intense deformation. Colorless to greenish glass, also K and Cu enriched, usually forms only thin surface coatings, in places covered by younger melt extruded from pebble interior. Burnt loam is missing. At Grabenstätt-Kaltenbach, a depression of unclear origin was investigated. Morphologically, it matches craters rather than limekilns, but anthropogenic contamination (brick-like material) is probable. The rare molten samples do not display extreme deformation features. The thermally affected stones, mainly those from Emmerting, have elevated magnetic susceptibility.

The nature abundant sodium metal is proposed as ideal anode materials for advanced batteries due to its high specific capacity of 1166mAh g-1 and low redox potential of -2.71V. However, the uncontrollable dendritic Na formation and low coulombic efficiency are still major obstacles for applications. Notably, the unstable and inhomogeneous solid electrolyte interphase (SEI) is recognized to be the root cause. As SEI layer plays a critical role in regulating uniform Na deposition and improving cycling stability, researches on SEI modification, especially the artificial SEI modifications has been extensively investigated recently. In this regard, we discussed the advances on artificial interface engineering from the aspects of inorganic, organic and hybrid inorganic/organic protective layers. Finally, we also highlighted the conclusions and key prospects for further investigations. We hope this review can provide a new insight for sodium metal protection.

Biofilms are usually defined as surface-associated microbial communities, surrounded by an extracellular polymeric substance matrix. There are three major steps that are observed in biofilm formation: initial attachment events, microcolony formation and construction of mushroom-like structure with secretion of extracelluar polymeric substances. These substances can be considered a mechanism to protect the bacterial community from external insults.Biofilms, significantly increase the ability of the pathogen to evade both host defenses and antibiotics and they are being implicated in the pathogenesis and also clinical manifestation of several infections. They cause a variety of persistent infections, such as native valve endocarditis, osteomyelitis, dental caries, middle ear infections, ocular implant infections, urinary tract infections and cystic fibrosis. Established biofilms can tolerate antimicrobial agents at concentrations of 10–1000-times that needed to kill genetically equivalent planktonic bacteria, and are also resistant to phagocytosis, making biofilms extremely difficult to eradicate from living hosts. Consequently, biofilm-related infections that appear to respond to a therapeutic course of antibiotics may relapse weeks or even months later, making surgical removal and replacement of the infected tissue or medical device a frequent and unfortunate necessity.Several pathogens associated with chronic infections, including Pseudomonas aeruginosa in cystic fibrosis pneumonia, Haemophilus influenzae and Streptococcus pneumoniae in chronic otitis media and Enteropathogenic Escherichia coli in recurrent urinary tract infections, are linked to biofilm formation.

Amylin, also known as islet amyloid polypeptide (IAPP), is a metabolic homeostasis-related hormone that is produced and released by the β cells of the pancreas, the same cells that produce insulin. Insulin-degrading enzyme (IDE) is a protease enzyme that plays an essential role in the breakdown and degradation of various peptides, including insulin and amylin. Direct binding & interaction between amylin and IDE is inextricably linked to the degradation of amylin, and research and development effort in this area is crucial to understand the potential therapeutic implications of disrupting the IDE-amylin interaction in the context of conditions where metabolic homeostasis needs to be regulated, such as diabetes and obesity. Here, this article incorporates currently available experimental complex structure of amylin and IDE, and delves deep into the interstructural biophysics underlying the binding interface of the two interacting partners. With a set of comprehensive structural biophysical analysis, this article identified an intriguing region of high electrostatic potential indicative of strong binding sites between the first N-terminal lysine (Lys1, K1) residue of amylin and Glu341 (E341) of IDE. This unique electrostatic hotspot presented herein paves the way for the rational design of drug-like small molecules that can selectively disrupt this interaction, offering a targeted therapeutic strategy for improved metabolic homeostasis, particularly for patients with diabetes and obesity.

In this study, seven mortar mixes were prepared by replacing natural sand by crumb rubber ,CR, (10%, 25%, 50%, 60%, 75% and 100%). The properties of mortars, both in their fresh and hardened states, were studied. Key characterisitcs, including density, water absorption coefficient, porosity, thermal conductivity, heat capacity, shrinkage/swelling, elastic modulus, compressive strength, flexure strength, fracture energy and performance after exposure to heat, were evaluated. The results obtained showed that as the CR fraction increased, density, initial setting time, and workability decreased but mortars with CR fractions ranged between 25% and 50% are lightweight and can be used for repairing as they fulfill satndards. It was observed that strengths and stiffness decreased with higher CR content while shrinkage increased for CR percentage higher than 60%. However, up to 50% of CR content the mortars obey to the standards for repair. Interestingly, incorporating up to 50% waste tires proved to improve comfort and thermal resistance without affecting thermal inertia. A slight increase in the mass loss is observed when mortars are exposed to high temperatures. Mortars containing CR between 25% and 50% can be classified as lightweight and thermally insulating mortars, suitable for repairing concrete structures in accordance with industry standards.

This study aimed to use biomineralization technology to improve the bond strength of fiber-reinforced lightweight aggregate concrete (LWAC) after exposure to temperatures of 300 °C and 500 °C. The specimens of a control group (Group A) and two experimental groups (Group B and Group C) were prepared. These specimens healed themselves in different ways after exposure to high temperatures and pull-out tests. The self-healing method of Group A involved placing the specimen into an incubator. The self-healing method of Group B was the same as that of Group A. The self-healing method of Group C involved immersing the specimen in a mixed solution of urea and calcium acetate for two days, then taking it out and placing it in an incubator for two days. A cycle of four days was undertaken until the desired age was reached. After the specimens were healed to the planned age, the first and secondary pull-out tests and repair compound identification were carried out. After exposure to a temperature of 300 °C and self-healing for 90 days, compared with the specimens in Group A, the relative bond strength ratios of the secondary pull-out tests of the specimens in Group C increased by 20.3%. This indicates that biomineralization can effectively improve the bond strength of LWAC after high-temperature damage.

Bond Properties were performed on Ag-2.35Au-0.7Pd-0.2Pt-0.1Cu alloy wire with a diameter of 25 µm under different process parameters. Effects of electrical flaming off (EFO) current and EFO time on deformability of the free air ball (FAB) were investigated using scanning electron microscopy (SEM) as well as the effects of ultrasonic power and bonding force on the bond characteristic. The experimental results showed that, FAB grows from a preheated tip to a small ball, a regular ball and finally to a golf ball with increasing either the EFO current or the EFO time, and the FAB presented optimal shape at 25 mA and 650 μs. Moreover, a nonlinear relationship between FAB diameter and EFO time is obtained at the EFO current of 25 mA, which could be expressed by a cubic equation. Further, at a constant bonding force, as the ultrasonic power increased, the mashed ball diameter grew larger and larger, the capillary hole imprint became more and more obvious, and the tail width also increased larger and larger, and vice versa. The optimal ultrasonic power and bonding force are 70 mW and of 45 gf for ball bond and 90 mW and 75 gf for wedge bond, respectively. Finally, for all the bonded wire samples prepared under optimal process parameters, no ball and wedge bond lifts happened after destructive pull test, and full intermetallic compound coverage with perfect morphology occurred on the bond pad after ball shear test, which meant that the bonded wire samples have high bond strength, and hence improved the reliability of microelectronic products.

In this study, the influence of graphene oxide nanoparticles on the bond-slip behavior of fiber and fly ash based geopolymer paste was examined. Geopolymer paste incorporating graphene oxide nanoparticles solution was cast in half briquetted specimens and embedded with a fiber. Three types of fibers were used: steel, polypropylene, and basalt. The pullout test was performed at two distinct speeds: 1 mm/second and 3 mm/second. Results showed that the addition of graphene oxide increased the compressive strength of geopolymer by about 7%. The bond-slip responses of fibers embedded in geopolymer mixed with graphene oxide exhibited higher peak stress and toughness as compared to those embedded in normal geopolymer. Each fiber type also showed different mode of failure. Both steel and polypropylene fibers showed full bond-slip responses due to their high ductility. Basalt fiber, on the other hand, because of its brittleness, failed by fiber fracture mode which showed no-slip in pull out responses. Both bond strength and toughness were found to be rate sensitive. The sensitivity was higher in graphene oxide/geopolymer than in conventional geopolymer.

β-cyclodextrin-based star polymers have attracted much interest because of their unique structures and potential biomedical and biological applications. Herein, we synthesized well-defined folic acid (FA)-conjugated and disulfide bond-linked star polymer ((FA-Dex-SS)-βCD-(PCL)14) acted as theranostic nanoparticles for tumor-targeted magnetic resonance imaging (MRI) and chemotherapy. Theranostic nanoparticles were obtained by loading doxorubicin (DOX) and superparamagnetic iron oxide particles (SPIO) were loaded into the star polymer nanoparticles to obtain ((FA-Dex-SS)-βCD-(PCL)14@DOX/SPIO) theranostic nanoparticles. In vitro drug release studies showed that approximately 100% of the DOX was released from disulfide bond-linked theranostic nanoparticles within 24 h under a reducing environment in the presence of 10.0 mM GSH. DOX and SPIO could be delivered into HepG2 cells efficiently, owing to folate receptor-mediated endocytosis process of the nanoparticles and GSH triggered disulfide-bonds cleaving.Moreover, (FA-Dex-SS)-βCD-(PCL)14@DOX/SPIO showed strong MRI contrast enhancement properties. In conclusion, folate-decorated reduction-sensitive star polymeric nanoparticles are a potential theranostic nanoparticle candidate for tumor-targeted MRI and chemotherapy.

In the study of materials and macromolecules by first-principle methods, the bond order is a useful tool to represent molecules, bulk materials and interfaces in terms of simple chemical concepts. Despite the availability of several methods to compute the bond order, most applications have been limited to small systems because a high spatial resolution of the wave function and an all-electron representation of the electron density are typically required. Both limitations are critical for large-scale atomistic calculations, even within approximate density-functional theory (DFT) approaches. In this work we describe our methodology to quickly compute delocalization indices for all atomic pairs, while keeping the same representation of the wave function used in most compute-intensive DFT calculations on high-performance computing equipments. We describe our implementation into a post-processing tool, designed to work with Quantum ESPRESSO, a popular open-source DFT package. In this way we recover a description in terms of covalent bonds from a representation of wave function containing no explicit information about atomic types and positions.

A regularization approach to model selection, within a generalized HJM framework, is introduced which learns the closest arbitrage-free model to a prespecified factor model. This optimization problem is represented as the limit of a one-parameter family of computationally tractable penalized model selection tasks. General theoretical results are derived and then specialized to affine term-structure models where new types of arbitrage-free machine learning models for the forward-rate curve are estimated numerically and compared to classical short-rate and the dynamic Nelson-Siegel factor models.

Geometallurgy has become an important toll to predict the process behavior of the ores, and to decrease the production risks cause by variability of geological settings. In this paper geometallurgical index for grinding properties of the ore has investigated. In a comprehensive research at Sarcheshmeh porphyry copper mine, geological features, what were supposed to affect the main process responses including product’s grade-recovery, and plant’s throughput, were subjected to investigate as the possible geometallurgical indexes. The rock breakage variability, in terms of a ball mill grinding circuit and its effects on the plant throughput and energy consumption are presented. Ninety samples were collected based on geological features including lithology, hydrothermal alteration, and geological structures. The samples were characterized using XRD, XRF, and electron and optical microscopy. A simulated test method for Bond ball mill work index (BWI) was used to perform the comminution test. The results showed BWI values vary from 5.67 kWh/t to 20.21 kWh/t. Examination of the possible correlations between BWI and the geological features showed that the key geological feature related to comminution variability is lithology. In addition, the hydrothermal alteration would be an effective parameter in the period that the plant is fed with a single lithology

The development of a stationary phase material for high performance liquid chromatography based on a surface of silica hydride as opposed to silanols on ordinary silica is discussed including synthetic approaches, characterization and applications. There are several synthetic approaches available to create a silica hydride surface. Modification of the Si-H moiety on the silica surface can be accomplished through use of a hydrosilation reaction. Both the intermediate silica hydride and the material modified with an organic moiety can be characterized by a number of spectroscopic as well as a variety of other methods. Further insights into the retention mechanism are provide through chromatographic measurements. The ultimate utility of any chromatographic stationary phase material is determined by its success for solving challenging analytical problems. A broad range of applications are reviewed to illustrate the versatility and usefulness of silica hydride-based stationary phases.

It is always a difficult task to assign the peaks recorded from vibrational spectrum. Herein we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV and can be referenced as inelastic neutron scattering (INS), IR, and Raman experimental spectrum. The INS spectrum is proportional to phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with experimental data, we identified the relative frequency and made scientific assignments by normal vibration modes analysis. The debating two hydrogen bond (H-bond) peaks among ice phases from INS have been discussed and the dynamic process of H-bond vibrations were found to be classified into two basic modes. we deduce that two H-bond modes are a general rule among ice family and more works are ongoing to investigate this subject.

Quantum computing has attracted significant interest in the optimization community because it potentially can solve classes of optimization problems faster than conventional supercomputers. Several researchers proposed quantum computing methods, especially Quantum Interior Point Methods (QIPMs), to solve convex optimization problems, such as Linear Optimization, Semidefinite Optimization, and Second-order Cone Optimization problems. Most of them have applied a Quantum Linear System Algorithm at each iteration to compute a Newton step. However, using quantum linear solvers in QIPMs comes with many challenges, such as having ill-conditioned systems and the considerable error of quantum solvers. This paper investigates how one can efficiently use quantum linear solvers in QIPMs. Accordingly, an Inexact Infeasible Quantum Interior Point Method is developed to solve linear optimization problems. We also discuss how we can get an exact solution by Iterative Refinement without excessive time of quantum solvers. Finally, computational results with a QISKIT implementation of our QIPM using quantum simulators are analyzed.

Background: People with Down syndrome (DS) have a trisomy of chromosome 21 and marked deficits in verbal memory but relatively preserved visuospatial perception. Verbal memories are related to semantic knowledge. Little is known about the organization of semantic knowledge in people with DS, which was the aim of this study. Aims: The extent of false memory in people with DS was examined. Possible differences in the number of false memories induced by nominal and verbal themes were examined. Methods and Procedures: In the study phase, ten word lists with semantically related associates were presented. In the recognition phase, participants made judgments on whether each word had been represented previously as semantically related lures, old words, and semantically unrelated new words. Outcomes and Results: Differences in the processing of nominal and verbal theme-related lures were observed among people with DS. When processing nominal theme-related lures, people with DS showed delayed false positives. When processing verbal theme-related lures, people with DS showed no differences compared to controls. Similar patterns have been observed in people with DS when processing nominal theme-related associates and verbal theme-related associates. People with DS have delayed recognition of associates. When processing unrelated words, they showed significantly higher false positives than controls for both nominal and verbal eliciting themes. Further analyses of the themes revealed differences in false positives across syntactic categories among groups. Conclusions and Implications: People with DS showed a delayed recognition of associates and deviance in recognizing unrelated words in the nominal and verbal theme categories. People with DS were delayed in terms of nouns, but deviated with verbs in associated and unrelated words. Additionally, people with DS showed distinct patterns in processing five nominal lures and three verbal lures, suggesting that they formed false memories differently based on distinct syntactic categories. Thus, it was concluded that people with DS develop a deviant semantic structure. Category-based interventions for people with DS should be implemented in order to improve their semantic knowledge through lexical connections.

This research addresses the formidable challenge of achieving precise trajectory tracking for autonomous vehicle formations in uncertain environments. It introduces an adaptive control system tailored for autonomous vehicles, with a primary focus on ensuring prescribed performance in trajectory tracking within a leader-follower formation paradigm. The system incorporates a guidance law that allows the leader vehicle to dynamically adjust desired yaw angles and speeds for follower vehicles based on the established reference trajectory, enhancing tracking accuracy and responsiveness to environmental changes. To address practical external disturbances, the study utilizes Radial Basis Function Neural Networks (RBFNN) in conjunction with second-order filters for error approximation. This approach is further strengthened by a carefully formulated adaptive law. The innovative integration of a barrier Lyapunov function with the backstepping method significantly enhances the system’s adaptability and robustness, ensuring trajectory tracking performance meets predetermined standards. Simulation results illustrate the control system’s adept handling of various external disturbances, consistently maintaining trajectory tracking errors within predefined limits. This underscores the system’s potential to markedly enhance the operational reliability and efficiency of autonomous vehicle formations in unpredictable environmental conditions.

Background: Brain-derived neurotrophic factor (BDNF) has attracted increasing attention as a therapeutic agent because of its potentially biological activities, including osteogenesis. However, the molecular mechanisms involved in the osteogenic activity of BDNF have not been fully investigated. This study aimed to investigate the action of BDNF on the osteoblast differentiation in bone marrow stromal cells, and its influence on signaling pathways. Methods: Preosteoblast cells (MC3T3-E1), bone marrow-derived stromal cells (ST2), and a direct 2D co-culture system were treated with BDNF. The effect of BDNF on cell proliferation was determined using the CCK-8 assay. Osteoblast differentiation was assessed based on alkaline phosphatase (ALP) activity and staining and the protein expression of multiple osteoblast markers. Calcium accumulation was examined by Alizarin red S staining. Results: BDNF significantly increased ALP activity, calcium deposition, and the expression of osteoblast differentiation-related proteins, such as ALP, osteopontin, etc. in both ST-2 and the MC3T3-E1 and ST-2 co-culture system. Moreover, the effect of BDNF on osteogenic differentiation was diminished by blocking tropomyosin receptor kinase B as well as inhibiting c-Jun N-terminal kinase and p38 MAPK signals. Conclusion: Our study results showed positive effect of BDNF on osteogenesis. It provides essential evidence for clinical applications of BDNF in treating osteoporosis.

Abstract: In recent years, the concentration of fine particulate matter (PM2.5) in China has decreased significantly, whereas the concentration of surface ozone (O3) has increased. The formation regime of ozone is closely related to the ratio of volatile organic compounds (VOCs) to nitrogen oxides (NOx). To reveal the reasons for this increase in ozone, we determined the sensitivity of ozone generation by determining the regional threshold of the ratio of formaldehyde to nitrogen dioxide (HCHO/NO2) in the satellite troposphere. The different FNR(HCHO/NO2) ratio ranges indicate three formation regimes: VOC-limited, transitional, and NOx-limited. The range of the transitional regime plays a crucial role in identifying the regime of ozone formation. Currently, the key threshold for ozone generation in China remains unclear. Polynomial fitting models were used to determine the threshold range for the transitional regime in the BTH region [2.0,3.1]. The ozone formation regime in the BTH region mainly exhibited a transitional and NOx-limited regime, and the overall concentration changes of the HCHO and NO2 columns in the BTH region showed a fluctuating trend from 2019 to 2022. However, compared to 2019, the ozone precursors and FNR showed varying degrees of decline in 2022. The concentration changes of NO2 were high in winter and low in summer, whereas the trend of HCHO and FNR changes was the opposite to that of NO2, being high in summer and low in winter. The concentrations of HCHO and NO2 in the BTH region showed a trend of urban agglomeration areas>urban expansion areas>non-urban areas in different land types from 2019 to 2022, whereas the FNR showed an opposite trend in urban agglomeration areas<urban expansion areas<non-urban areas.

Uranium (U) is enriched in the waters of the southern Colorado Plateau, including waters of the Navajo Nation. The region has naturally occurring U in rocks and a history of U mining which may increase U concentrations in waters. Despite prior research into the concentration of U in the waters of the Navajo Nation, a framework has not been established to understand the variation of U in the region’s groundwater. To this end, we examined data from five studies to establish where and why U is likely to be enriched in waters of the southern Colorado Plateau. We show that U concentrations are related to the presence of U-rich rock bodies, surface elevation, and local aquifer salinity. Additionally, we show that the distance to the nearest mine is a significant predictor of U in water sources. Our work can act as a guide for local water withdrawal, regional water remediation and mitigation efforts, and provides a means for understanding the geographical patterns of U concentration in waters of the southern Colorado Plateau.

Perovskite Solar Cell (PSC) is a third-generation photovoltaic device known for its rapid improvement in efficiency levels over the past decade. Moreover, the added benefits of abundant sourcing of raw materials, uncomplicated fabrication process, organic and inorganic device materials, and tuneable bandgaps make this technology a sustainable energy alternative. However, the efficiency values of these devices are subjected to variation depending on factors such as material compatibility, environmental conditions, energy band alignment of device components and stability characteristics to extrinsic and intrinsic factors. One such vital intrinsic factor is film morphology, homogenous and superior film quality formation and pinhole and trap-free films. In this study, we have investigated the formation of perovskite films on a qualitative basis using metal chloride washing of salts such as Erbium, Antimony, Cadmium and Chromium Chloride. The study aims to analyse the difference in film formation with various metal chloride washing and how this could potentially impact or contribute to photovoltaic performance if the devices are fabricated.

We summarise contributions made to the computational phase-field modelling of alloy solidification from the University of Leeds spoke of the LiME project. We begin with a general introduction to phase-field, and then reference the numerical issues that arise from solution of the model, before detailing each contribution to the modelling itself. These latter contributions range from controlling and developing interface-width independent modelling; controlling morphology in both single and multiphase settings; generalising from single to multi-phase models; and creating a thermodynamic consistent framework for modelling entropy flow and thereby postulate a temperature field consistent with the concepts of, and applicable in, multiphase and density-dependent settings.

The electromagnetic inference is an issue from decades, where working for a better shielding material is still on-going. The purpose of this study is to review the existing methods in the formation of graphene, metal and polymer-based composites. Study indicates that in graphene and metal-based composites, the utilization of alternating deposition method showed the highest shielding effectiveness, whereas, in polymer-based composite, the utilization of chemical vapor deposition method showed highest shielding effectiveness. However, this review reveals that still there is a gap in the literature in terms of the selection of the method. Although there are various available methods which researchers adopt as per their convenience, none of the studies makes a comparison of the methods to form a similar composite. Therefore, as a future gap researcher needs to adopt various methods to form a single composite and then make a comparison of shielding effectiveness. This act will be useful for future researchers to select the appropriate method.

Although the presence of dark energy is well established from various observations, its true nature is still not well understood. The cosmological constant term seems to be the preferred candidate. In earlier work we had a constant cosmological constant term to limit the sizes of large-scale structures at lower redshifts. In this work, we extend this to large scale structures at higher redshifts. Here we invoke a time varying cosmological constant to set constraints on sizes of galaxies at high redshifts and see that they are consistent with their observed sizes. The time-varying cosmological constant also provides a possible solution to the puzzle of structure formation of large disk galaxies (like the Wolfe disk) observed at very early stages of the Universe. Future observations of galaxies at even higher redshifts could support our approach.

In deep geological analysis of data, these are input data that are few and include a small set of data. In a small set of case data, it is necessary to obtain reliable data of individual geological variables from this type of data. The paper analyzes the possibility of applying the bootstrap method on variables that are important in the exploration and production of hydrocarbons. The variables analyzed were the following: porosity and total costs of disposal formation water. The case study was made on the data of reservoir "K", field "B" located in the western part of the Sava Depression. The analysis of the results showed the possibility of applying the bootstrap method in the analysis of deep geological data with the application of three different sizes of resampling dataset.

This study compared the Biodentine (BD) and MTA in repair of furcation perforation (FP) in a dog model in terms of inflammatory cell count and new hard tissue formation through histological and immunohistochemical evaluations. Ninety six teeth in six adult mongrel dogs were divided according to the time of repair into two groups (48 teeth/3 dogs each); immediate and delayed repair of the induced FP. Each group was divided into three subgroups (16 teeth each) according to the evaluation periods; 1, 2, and 3 months. Each subgroup was further subdivided into four subdivisions according to the material used; MTA (6 teeth), Biodentine (6 teeth), negative control (2 teeth) and positive control (2 teeth). In experimental and positive control samples, the teeth were instrumented and obturated then, a FP was performed. The perforations were sealed according to the groups and subdivisions. Histopathology and immunohistochemical analysis using Osteonectin antibodies were performed for assessment of the inflammatory cell count and new hard tissue formation. In all groups and subgroups, there were no significant differences between MTA and BD in the inflammatory cell count and new hard tissue formation (P>0.05). Biodentine can alternate the MTA as a FP repair material.

For the decontamination of surfaces in the food production industry, plasma generated compounds (PGCs) such as plasma-treated water (PTW) or plasma processed air (PPA) offer many promising possibilities for future applications. Therefore, the antimicrobial effect of water treated with microwave-induced plasma (MidiPLexc) on Pseudomonas fluorescens biofilms was investigated. 10 ml deionized water was treated with the MidiPLexc plasma source for 100 s, 300 s and 900 s (pre-treatment time) and the bacterial biofilms were exposed to the PTW for 1 min, 3 min and 5 min (post treatment time). To investigate the influence of PTW on P. fluorescens biofilms, microbiological assays (CFU, fluorescence and XTT assay) and imaging techniques (fluorescence microscopy, confocal laser scanning microscopy (CLSM), and atomic force microscopy (AFM)) were used. The CFU showed a maximum reduction of 6 log10 by using 300 s pre-treated PTW for 5 min. Additionally, a maximum reduction of 81 % for the viability of the cells and a 92 % reduction in the metabolic activity of the cells was achieved by using 900 s pre-treated PTW for 5 min. The microscopic images showed evident microbial inactivation within the biofilm even at the shortest pre treatment (100 s) and post-treatment (1 min) times. Moreover, reduction of the biofilm thickness and increased cluster formation within the biofilm was detected. Morphologically, the fusion of cell walls into a uniform dense cell mass. The findings correlated with a decrease in the pH value of the PTW, which forms the basis for the chemically active components of PTW and its antimicrobial effects. These results, provide valuable insights into the mechanisms of inactivation of biofilms by plasma generated compounds (PGCs) such as PTW and thus allow for further parameter adjustment for applications in food industry.

The potential of quantum computing for scientific and industrial breakthroughs is immense, however, we are still in the Noisy Intermediate-Scale Quantum (NISQ) era, where the currently available quantum devices contain small numbers of qubits, are very sensitive to environmental conditions and prone to quantum decoherence. Even so, existing NISQ computers have already been shown to outperform conventional computers on specific problems and the key question is how to make use of today’s NISQ devices to achieve quantum advantage in the field of computational science and engineering (CSE). In this direction, this work proposes a hybrid computing formulation by combining quantum computing with machine learning for accelerating the solution of parameterized linear systems in NISQ devices. In particular, it focuses on the Variational Quantum Linear Solver (VQLS), which is a hybrid quantum- classical algorithm for solving linear systems of equations. VQLS employs a short-depth quantum circuit to efficiently evaluate a cost function related to the system solution. The algorithm’s circuit consists of a quantum gate sequence (unitary operators) that involves a set of tunable parameters. Then, well-established classical optimizers are utilized to tune the parameters of the sequence in order to minimize the cost function, which is equivalent to finding the system solution at an acceptable level of accuracy. In this work, it is demonstrated that machine learning tools such as feed-forward neural networks and nearest-neighbor interpolation techniques can be successfully employed to accelerate the convergence of the VQLS algorithm towards the optimal values for the circuit parameters when applied to parameterized linear systems that need to be solved for multiple parameter instances.

Present research focus on the effect of different processing routes on physical and mechanical properties of nano Ti(CN) based cermet’s with metallic binders. Tungsten carbide (WC) is added as secondary carbide and Ni-Co are added as metallic binders in nano Ti(CN) based cermet processed via Conventional and Spark Plasma Sintering (SPS). Systematic comparison of composition and sintering conditions for different cermet’s’ systems is done to design the novel composition and sintering conditions. Nano TiCN powder was prepared by 30hr of ball milling. Highest density of >98.5% percent was achieved for SPS processed cermet’s sintered at 1200°C and 1250°C for 3 min. at 60 MPa pressure in comparison to conventionally sintered cermet’s at 1400°C for 1hr with two stage compaction process, uniaxially at 150 MPa and isostatically at 300 MPa pressure respectively. Comparison of XRD analysis of milled powders of different time intervals was done to understand the characteristics of the as received and milled powders. Peak broadening was observed after 5 hr. of ball milling, and it increased till 30hr. Also, peak broadening and refined carbide size was observed in XRD and SEM micrograph of SPS processed cermet. TEM analysis of milled powder showed internal structure having regular periodic arrangement of planes. SEM (BSE) images of all cermets primarily showed three major microstructural phases of core-rim-binder with black, grey and white contrast respectively. In the present sintering conditions high hardness of ~16 GPa and fracture toughness of ~9 MPa m1/2 was obtained for SPS processed cermets sintered at higher temperature.

Collagen is a triple-helical protein unique to the extracellular matrix, conferring rigidity and stability to tissues such as bone and tendon. For the [(PPG)10]3 collagen-mimetic peptide at room temperature, our molecular dynamics simulations show that these properties result in a remarkably ordered first hydration layer, of water molecules hydrogen-bonded to the backbone-carbonyl (bb-CO) oxygen atoms. This originates from the following observations. The radius of gyration attests that the PPG triplets are organized along a straight line, so that all triplets (excepting the ends) are equivalent. The solvent accessible surface area (SASA) for the bb-CO oxygens shows a repetitive regularity for every triplet. This leads to bb-CO⋯HOH occupancy following a similar regularity, similar also to the crystal-phase 0-2-1 water occupancy in the P-P-G triplet. The regularity is maintained in spite of the sub-nsec water exchange rate, because the bb-CO sites rarely remain vacant. The manifested ordered first-shell water molecules are expected to produce a cylindrical electrostatic potential around the peptide, that might guide cation diffusion in its vicinity.

The triangulation process represents a violation of the boundary between parental and child relational subsystems which, in turn, affects family dynamics and relationships. The paper, with distinct reference to marital conflict and divorced couples, describes the main causes of the triangulation process and its impact on children (and adolescents) as significant third participants within the parental conflict. Besides, it fo-cuses on long-term consequences associated with triangulation process to parental conflict exposure, that can adversely affect the well-being of children during their life-cycle, and even into adulthood. A data-search was carried out for articles to be included in the review and articles were retrieved from different electronic databases (first: Scopus and Web of Science, then: PsychINFO, Google Scholar, EBSCO and ScienceDirect,). After having initially considered 152 articles, 58 studies were selected for this research. A qualitative analysis was conducted on selected studies, focusing on: (1) different types of triangulation commonly used in intergenerational family relationships; (2) an updated summary of the research around the impact of triangulation on the well-being of children and the parent-child conflict; and (3) the main characteristics of successful intervention of preventative and psychotherapeutic treatments. In conclusion, the results, examining the long-term effects of the triangulation process, highlight the developmental paths of children that are more exposed and at risk, and focuses on the importance of preventing the intergenerational transmission of marital conflict, as a way to reduce mental health costs and to improve the well-being of children and families who are all involved in these conflicting and destructive dynamics.

Hydrogen-bond (H-bond) energies in 310-helices of short alanine peptides were systematically examined by precise DFT calculations with the negative fragmentation approach (NFA), a modified method based on the molecular tailoring approach. The contribution of each H-bond was evaluated in detail from the 310-helical conformation of total energies (whole helical model; WH3-10 model), and the results were compared with the property of H-bond in a-helix from our previous study. The H-bond energies of the WH3-10 model exhibited tendencies different from those exhibited by the -helix, in that they depended on the helical position of the relevant H-bond pair. H-bond pairs adjacent to the terminal H-bond pairs were observed to be strongly destabilized. The analysis of electronic structures indicated that structural characteristics cause the destabilization of the H-bond in 310-helices. We also found that the longer the helix length, the more stable the H-bond in the terminal pairs of the WH3-10 model, suggesting the action of H-bond cooperativity.

Minerals are the chief constituents of rocks and they have varied properties such as surface area, surface charge, site densities etc. Hence, numerous interactions are bound to occur in the reservoir during rock-fluids (i.e., rock, crude oil and brine) interactions. This study seeks to assess the role of mineralogical composition on the wettability of Sandstone Rocks (SR) and Mineral Mixture (MM) using both Surface Complexation Modelling (SCM) and flotation test. From the considered sandstone rocks, both the experimental results and its simulated counterpart revealed that, the SR were preferentially hydrophilic. For the MM, when the mass fraction of the hydrophobic mineral was increased, the affinity of the MM became slightly hydrophobic and vice-versa. For the dominant sandstone reservoir rock minerals with predominantly negatively charged surfaces, negligible oil adsorption took place due the interfacial repulsive forces at the oil-brine and mineral-brine interfaces. For the MM with low calcite content, the wetting preference was influenced by the mineral with prominent surface area. Our developed model portrayed that the main mechanism for oil adhesion onto sandstone minerals was divalent cations bridging. Nonetheless, adhesion of carboxylate (&gt;COO-) onto the illite, montmorillonite and calcite sites also took place with the latter being more pronounced.

This paper provides a proof of concept for a linear electric generator that can be used to harvest energy from various sources of linear motion, such as vibrations, free-piston engines and wave energy. The generator can be used to power small electronic devices, such as sensors, or charge household batteries. Literature was reviewed to develop an understanding about the applications, control methods, excitation methods and mechanics of rotating and linear electric machines. A bidirectional, two-sided linear machine was designed with two stator cores and a single mover core. The stator windings and mover winding can be independently excited, allowing for three modes: no mover excitation, DC excited mover, and AC excited mover. Simulations results showed that the magnetic flux generated by DC excited stator cores were concentrated in the centre of the mover core. The use of two stator cores eliminates lateral flux in the mover core when it is not excited, minimising attraction and repulsion forces. Parametric analysis showed that flux cutting occurred in all operation modes, verifying that the generator will produce power when operating. Hardware tests produced an output current when the machine is electrically and mechanically excited, verifying the proposed design.

We present a new perspective of the link between QED and Maxwell's equations. We demonstrate that the interpretation of $\mathbf{D}=\varepsilon_{0} \mathbf{E}$ as vacuum polarization is consistent with QED. A free electromagnetic field polarizes the vacuum, but the polarization and magnetization currents cancel giving zero source current. The speed of light is a universal constant, while the fine structure constant, which couples the electromagnetic field to matter, runs as it should.

Our results demonstrated that SWT stimulates osteoblastogenesis and increase the cell number of osteoblasts, suggesting positive regulatory effects on osteoblast differentiation. However, the effect of SWT on bone formation need further examination, since the expression of alp gene is downregulated. On the other hand, SWT appears to negatively regulate osteoclast differentiation and bone resorption, as number of osteoclasts and the expression of critical bone resorptive genes are all downregulated. Collectively, SWT might change the equilibrium of bone remodeling and increase the bone mass. Our data provided supportive evidences that this medicine formulation can be applied to treat osteoporosis or bone destructive diseases.

The ADP-ribosylation factor 6 (Arf6), as the only member of the Arf family III protein, has been extensively studied for its diverse biological functions in animals. Previously, the Arf6 protein in Magnaporthe oryzae was found to be crucial for endocytosis and polarity establishment during asexual development. However, its role remains unclear in Sclerotinia sclerotiorum. Here, we identified and characterized SsArf6 in S. sclerotiorum using a reverse genetic approach. Deletion of SsArf6 impaired hyphal growth and development, and produced more branches. Interestingly, knockout of SsArf6 enhanced the tolerance of S. sclerotiorum to oxidative stress but the sensitivity to osmotic stress, and increased melanin accumulation, indicative of different roles of SsArf6 in various stress responses. Moreover, the appressorium formation was severely impaired, and fungal virulence to host plants was significantly reduced. Overall, our findings demonstrate the essential role of SsArf6 in hyphal development, stress responses, appressorium formation, and fungal virulence to host plants.

The detrital compositions in sandstone are important recorders of sedimentary provenance and transport, both of which have significant implications for the lithology, age and tectonic evolution of provenance. Through detailed identification and analysis, a high content of volcanogenic compositions (27.6%) was discovered in Shanxi formation of Daniudi Gas Field, Ordos Basin, which is much higher than that of the previous study. The volcanogenic compositions include volcanogenic quartz, lava fragments (dominated by various kinds of rhyolite fragments), tuff fragments, and tuffaceous matrix. In addition, at least 2 volcanic ash layers were discovered. Although the metamorphic rocks of the Precambrian succession in the ancient land of Yin Mountain are usually considered the primary source of the Shanxi formation, it is most likely that the volcanogenic compositions were derived from intermediate-acidic volcanic materials that accumulated in the Daqingshan area during the Late Carboniferous to Early Permian. Those volcanogenic compositions are mainly transported by flowing water rather than by air from provenance to basin. And the accumulation of volcanic materials in the Daqingshan area was controlled by volcanic eruptions occurring solely in this area, rather than by the Inner Mongolia Orogenic Belt. Those volcanic eruptions related to the southward subduction of the Paleo-Asian Ocean Plate beneath the northern margin of the North China Plate in Late Carboniferous to Early Permian. The active continental margin related to the subduction of the Paleo-Asian Ocean Plate lasted until at least the Early Permian, and the closure of the Paleo-Asian Ocean must have occurred later than the Early Permian.

The development of cost-effective methods for estimating hydraulic conductivity profiles has been an ongoing effort in the field of engineering practice, which can be used to increase availability to clarify the hydrogeological complexity of fractured rock aquifers for the aid of solving groundwater-related problems. A methodology is presented, which combines electrical well logs, fluid conductivity logs, double packer hydraulic tests, Archie’s law, and the Kozeny-Carman-Bear equation to investigate relations between formation factor and hydraulic conductivity. This method was applied to develop hydraulic conductivity profiles based on the data collected from 88 boreholes in Taiwan's mountainous areas. The investigation results include: (1) Well logging signals were suggested to be categorized by rock types to establish effective relationships with hydraulic conductivity. (2) Removing the mud-bearing section data with two proposed data clustering techniques could effectively enhance the correlation between the formation factor and hydraulic conductivity. (3) The predictive models for estimating hydraulic conductivity have been developed for sandstone, schist, and slate. (4) The prevalence of clay content in most of Taiwan's mountainous rock formations has been found, which implies that careful consideration of clay-related issues in complex geologic formations is essential while applying Archie's law theory.

To solve the problem of deformation and stress in segments when a full-face hard rock tunnel boring machine (TBM) tunnel for an urban subway passes through existing buildings, a three-dimensional mechanical calculation model of TBM tunneling under existing buildings was established based on numerical analysis to comprehensively study the spatial attributes of tunnel segments during TBM tunneling. The Qingdao Metro Line 1 TBM tunnel in the hard rock stratum of Xiaobei District passes through existing buildings. The results indicated that (1) the stress and deformation of the segments were different at different positions. The horizontal and vertical stress and displacement of the segments in front of the building were significantly affected by the building. When the segment was not in the area below the horizontal plane of the building, the vertical stress of the segment was significantly greater than the two stresses in the horizontal direction. (2) The vertical displacements of the vault and the arch bottom were the largest, and the influence of vertical accessories was stronger when the segment was closer to the building.(3) When the tunnel was excavated to approximately one tunnel diameter in front of the building, the building was affected. If the surrounding rock is unstable, the excavation face may collapse and the ground surface may sink, possibly leading to inclination, cracking, and uneven settlement of the building.

Nowadays, cyber-physical systems (CPSs) are composed of more and more agents and the demand for designers to develop ever larger multi-agent systems is a fact. When the number of agents increases, several challenges related to control or communication problems arise due to the lack of scalability of existing solutions. It is important to develop tools that allow control strategies evaluation of large-scale systems. In this paper, it is considered that a CPS is a heterogeneous robot multi-agent system that cooperatively performs a formation task through a wireless network. The goal of this research is to evaluate the system's performance when the number of agents increases. To this end, two different mixed reality frameworks developed with the open-source tools Gazebo and Webots are used. These frameworks enable combining both real and virtual agents in a realistic scenario allowing scalability experiences. They also reduce the costs required when a significant number of robots operate in a real environment, as experiences can be conducted with a few real robots and a higher number of virtual robots by mimicking the real ones. Currently, the frameworks include several types of robots being the aerial robot Crazyflie 2.1 and differential mobile robots Khepera IV those used in this work. To illustrate the usage and performance of the frameworks, an event-based control strategy for rigid formations varying the number of agents is analyzed. The agents should achieve a formation defined by a set of desired Euclidean distances to their neighbors. To compare the scalability of the system in the two different tools, the following metrics have been used: formation error, CPU usage percentage, and the ratio between the real-time and the simulation time. The results show the feasibility of using Robot Operating System (ROS) 2 in distributed architectures for multi-agent systems in mixed reality experiences regardless of the number of agents and their nature. However, the two tools under study present different behaviors when the number of virtual agents grows in some of the parameters, and such discrepancies are analyzed.

Information cascades (tree-like structures formed by posts, comments, likes, replies, etc.) constitute the spine of the public online information environment, reflecting its various trends, evolving with it and, importantly, affecting its development. While users participate in online discussions, they display their views and thus contribute to the growth of cascades. At the same time, users’ opinions are influenced by cascades’ elements. The current paper aims to advance our knowledge regarding this social phenomenon by developing an agent-based model in which agents participate in a discussion around a post on the Internet. Agents display their opinions by writing comments on the post and liking them (i.e., leaving positive assessments). The result of these processes is dual: on the one hand, agents develop an information cascade; on the other hand, they update their views. Our purpose is to understand how agents’ activity, openness to influence, and cognitive constraints (that condition the amount of information individuals are able to proceed with) affect opinion dynamics. We also control for social contagions (when people’ perception of a message may depend not only on the message’s opinion, but also on how other individuals perceive this object, with more positive evaluations increasing the probability of adoption) and ranking algorithms that steer the order in which agents learn new messages. Among other things, we demonstrated that replies to disagreeable opinions are extremely effective for promoting your own position. In contrast, likes have a tiny effect on this issue.

Background: Implant surface topography is a key element in achieving osseointegration. Nanostructured surfaces have shown promising results in accelerating and improving bone healing around dental implants. The main objective of the present clinical and histological study is to compare, at 4 and 6 weeks, (w) bone-to-implant contact in implants having either machined surface (MAC), SLA medium roughness surface or a Nanostructured Calcium-Incorporated sur-face (XPEED®). Methods: 35 mini-implants with 3 different surface treatments (XPEED® (n=16) – SLA (n=13) – Machined (n=6), were placed in the posterior maxilla of 11 patients then, retrieved at either 4 or 6w in a randomized split-mouth study design. Results: The BIC rate measured at 4 and 6w respectively, was: 16.8 % (±5.0) and 29.0 % (±3.1) for MAC surface; 18.5 % (±2.3) and 33.7 % (±3.3) for SLA surface; 22.4 % (±1.3) and 38.6 % (±3.2) for XPEED® surface. In all types of in-vestigated surfaces, the time factor appeared to significantly increase the BIC rate (p < .05). XPEED® surface showed a significantly higher values when compared to both SLA and MAC values at 4w (p < .05). Also, at 6w, both roughened surfaces (SLA and XPEED® ) showed signifi-cantly higher values (p < .05) than turned surface (MAC). Conclusion: Nanostructured Calcium titanate coating is able to enhance bone deposition around implants at early healing stages.

Throughout the eukaryotic tree of life, amoeboid organisms have evolved that aggregate upon starvation and form multicellular fruiting bodies, consisting of a ball of spores atop a stalk. This chapter discusses the remarkable convergent evolution of a stalked fruiting body in these different taxa. It then discusses a well-studied group of aggregative fruiters, the cellular slime molds, in more detail. These organisms exhibit substantial variation in their stalk formation and composition, which allows a better understanding of the evolution, maintenance and possible functions of stalked fruiting bodies, but also points to potential costs and benefits of different types of stalks.

Diamond is a material with excellent performances which attracts the attention from researchers for decades. Pt (111), owing to its catalytic activity on diamond synthesis, is regarded to be a candidate for diamond hetero-epitaxity, which can enhance nucleation density. Molten surface at diamond growth temperature can also improve mobility and aggregation capability of primitive nuclei. Generally, (100)-oriented is welcomed for the achivement of high quality and large size diamond, since the formation of defects and twins are prevented. First-principle calculations and experimental researches were carried out for the study of transformation of orientation. The transformation from {111} to {100}-oriented diamond has been observed on Pt (111) substrate, which can be promoted by the increase of carbon source concentration and substrate temperature. The process is energetic favorable, which may provides a way towards large-scale (100) diamond films.

The paper deals with the navigation data exchange between two satellites moving in a swarm. It is focused on reduction of the inter-satellite demanded communication channel capacity taking into account dynamics of the satellites relative motion and possible erasing in the channel the navigation data. The feedback control law is designed ensuring regulation of the relative satellites motion. The adaptive binary coding/decoding procedure for the satellites navigation data transmission over the limited capacity communication channel is proposed and studied for the cases of ideal and erasure channels. Dependence of the regulation time on the data transmission rate is numerically evaluated. Results of the numerical study of the closed-loop system performance and accuracy of the data transmission algorithm on the communication channel bitrate and erasure probability are obtained based on the extensive simulations. These results provide dependence of the required load of the communication channel on the desired quality of the regulation process. It is shown that both data transmission error and regulation time depend inversely proportional on the communication rate, and that for the significantly high data transmission rate erasure of data in the channel with probability up to 0.3 does not make an effect on the regulation time.

A new disease causing the tan to light brown blighted stems and pods has occurred in 2.6% pea (Pisum sativum L.) plants with an average disease severity rating of 3.7 in Chapainawabganj district, Bangladesh. A fungus with white appressed mycelia and large sclerotia was consistently isolated from symptomatic tissues. The fungus formed funnel-shaped apothecia with sac-like ascus and endogenously formed ascospores. Healthy pea plants inoculated with the fungus produced typical white mold symptoms. The internal transcribed spacer sequences of the fungus were 100% similar to that recovered from an epitype of Sclerotinia sclerotiorum, considering the fungus to be the causative agent of white mold. Mycelial growth and sclerotial development of S. sclerotiorum were favored at 20°C and pH 5.0. Glucose was the best carbon sources to support hyphal growth and sclerotia formation. Bavistin and Amistar Top inhibited the radial growth of the fungus completely at the lowest concentration. In planta, foliar application of Amistar Top showed the considerable potential to control the disease at 1.0% concentration until 7 days after spraying, while Bavistin prevented infection significantly until 15 days after spraying. A large majority (70.93%) of genotypes including tested released pea cultivars were susceptible, while six genotypes (6.98%) appeared resistant to the disease. These results could be important for management strategies aiming to control the incidence of S. Sclerotinia and eliminate yield loss in pea.

Pseudomonas aeruginosa (P. aeruginosa) produces a suite of virulence factors that are coordinated by Quorum Sensing (QS) contributing to its disease-causing ability in aquaculture. The present study is first of its kind to obtain information regarding the presence and distribution of five QS genes, three virulence genes viz: lasI, lasR, rhlI, rhlR, rhlAB, toxA, aprA and plcH and seven of the Extended-spectrum βlactamases (blaVEB, blaPER, blaTEM,, blaSHV, blaCTX-M1, blaCTX-M2 and blaCTX-M3) of Pseudomonas species isolated from fish meat by direct PCR. Bacterial identification was based mainly on conventional biochemical techniques using the Vitek 2, automated system. Phenotypic sensitivity of antibiotics was established by the agar disc diffusion technique through 16 various antimicrobial drugs. Quantification of their in vitro production of numerous virulence genes outside the cell that are QS dependent namely, pyocyanin, elastase, alkaline protease, biofilm and cytotoxicity of Vero cell was as well executed. Fifteen genes demonstrated an enormous variety in their association. The total number of Pseudomonas species isolates were 30/100 to be identified by the API 20NE system as P. aeruginosa 12/30 (40%), P. fluorescens 8/30 (27%), P. putida 6/30 (20%) and P. alkylphenolia 4/30 (13%). The outcomes of this study have great significance for the strategic designation of QS quenching.

Evidence has been accumulated demonstrating that heavy metals may accumulate in various organs leading to tissue damage and toxic effects in mammals. In particular, the Central Nervous System (CNS) seems to be particularly vulnerable to cumulative concentrations of heavy metals, though the pathophysiological mechanisms is still to be clarified. In particular the potential role of oligodendrocyte dysfunction and myelin production after exposure to subtoxic concentration of heavy metals is to be better assessed. Here we investigated on the effect of sub-toxic concentration of several essential (Cu^{2 +}, Cr³⁺, Ni²⁺, Co²⁺) and non-essential (Pb²⁺, Cd²⁺, Al³⁺) heavy metals on MO3.13 and SHSY5Y human oligodendrocyte and neuronal cell lines (grown individually or in co-culture). In particular, exposure of both cell lines to heavy metals produced a reduced cell viability of co-cultured cell lines compared to cells grown separately. This effect was more pronounced in neurons which were more sensitive to metals than oligodendrocytes when the cells were grown in co-culture. On the other hand, a significant reduction of lipid component in cells occurred after their exposure to heavy metals, an effect accompanied by substantial reduction of the main protein that makes up myelin (MBP) in co-cultured cells. Finally, the effect of heavy metals in oligodendrocytes were associated to imbalanced intracellular calcium ion concentration as measured through the fluorescent Rhod-2 probe, thus confirming that heavy metals, even used at subtoxic concentrations, lead to dysfunctional oligodendrocytes. In conclusion, our data show, for the first time, that sub-toxic concentrations of several heavy metals lead to dysfunctional oligodendrocytes, an effect highlighted when these cells are co-cultured with neurons. The pathophysiological mechanism(s) underlying this effect is to be better clarified. However, imbalanced intracellular calcium ion regulation, altered lipid formation and, finally, imbalanced myelin formation seem to play a major role in early stages of heavy metal-related oligodendrocyte dysfunction.

Recent studies on the image of the Turin Shroud (TS) lead to think it could have been formed through a not well-identified mechanism of energy radiation. In order to remove some lacunas about this imaging process, a reverse engineering method has been applied to it, arriving to exclude some possible mechanisms. The image formation of a human face wrapped on a cloth by using an ad-hoc developed software has been simulated. The results of different kinds of the radiation depending from different parameters have been simulated, each one connected with accredited hypotheses. On the basis of the comparison among the different images produced by the software and the TS Face, some useful information both about the kind of radiation and the cloth wrapping conditions have been obtained. The effect of image distortion of a cloth wrapped around a face has been discussed too by defining the best laws of radiation and of their attenuation with distance. A Lambertian law is not compatible with the TS image. A vertical radiation shows a problem in reproducing the requested resolution. A radiation perpendicular to the emitting surface, like that produced by an electric field appears promising to explain the TS Face.

Cyclin E2, a member of the cyclin family, is a key cell cycle-related protein. This protein plays essential roles in cancer progression, and as such, an inhibitor of cyclin E2 has been approved to treat several types of cancers. Even so, mechanisms underlying how to regulate cyclin E2 expression in cancer remain largely unknown. The current study found that miR-3687 is up-regulated in clinical bladder cancer (BC) tumor tissues, TCGA database and human BC cell lines. Inhibition of miR-3687 expression significantly reduces human BC cell proliferation in vitro and tumor growth in vivo, which are concurrently with the induction of G0/G1 cell cycle arrest and downregulation of cyclin E2 protein expression. Interestingly, overexpression of cyclin E2 reversed the inhibition of BC proliferation induced by miR-3687. Mechanistic studies suggest that miR-3687 could bind to the 3'-UTR of foxp1 mRNA, downregulates FOXP1 protein expression, and in turn promotes the transcription of cyclin E2, thereby promoting the growth of BC cells. Collectively, the current study not only establishes a novel regulatory axis of miR-3687/FOXP1 in regard to regulation of cyclin E2 expression in BC cells, but also provides strong suggestive evidence that miR-3687 and FOXP1 may be potentially promising targets in therapeutic strategies of human BC.

The static formation temperature (SFT) is required to determine the thermophysical properties and production parameters in geothermal and oil reservoirs. However, the SFT is not easy to be obtained by both experimental and physical methods. In this paper, a mathematical approach to predicting SFT based on a new model describing the relationship between bottom hole temperature (BHT) and shut-in time was proposed. The unknown coefficients of the model were derived from least squares fit by Particle Swarm Optimization (PSO) algorithm. Besides, the ability to predict SFT based on a few BHT data (such as first 3, 4, or 5 ones of a data set) was evaluated. The accuracy of the proposed method to predict SFT was testified with a deviation percentage less than ±4% and high values of regression coefficient R² (>0.98). The proposed method could be used as a practical tool to predict SFT in both geothermal and oil wells.

The aim of the study was to examine the influence of different irrigation protocols on the shear bond strength (SBS) of self-adhesive resin composite cement (SARC) to primed radicular dentin. Radicular dentin slabs (N=58) were sectioned from extracted intact third molars, embedded in acrylate, polished, and randomly assigned to five experimental groups (N=8-12) and one control group, CG (N=8). Irrigation solutions used were sodium hypochlorite (H), ethylene-diamine-tetra acetic acid (EDTA), etidronic acid with hypochlorite (HEDP), saline solution (SS), and chlorhexi-dine (CHX). Each experimental group underwent different irrigation protocol for two minutes: 1) H/EDTA/H, 2) HEDP, 3) H/EDTA/CHX, 4)H/EDTA/SS, and 5) HEDP/SS. The CG samples were not treated with any irrigation solution. After drying, adhesive enhancing primer (AEP) and du-al-curing SARC were applied to the radicular dentin using molds corresponding to the Ultra Tester. Specimens were stored at 37°C in distilled water and fractured in shear mode after 10 days. The results were analyzed using the ANOVA statistical test and Post-hoc Games-Howell test, α=0.05. CG exhibited the highest SBS. Except for HEDP and HEDP/SS, all experimental groups showed significantly lower SBS compared to the control group (p< 0.05). HEDP seems to be ad-equate solution for root canal cleaning before dentin priming and fiber post cementation with self-adhesive resin cement. Cleaning protocols with H, EDTA and CHX cause a significant de-crease in bond strength.

Sumatriptan is a serotonin receptor agonist approved by FDA in 1992 to treat migraines. Its’ solid form used in commercially available drugs Imitrex, Treximet, Onzetra Xsail and Zembrace symtouch is sumatriptan succinate. Herein we report on crystal structure of sumatriptane succinate hemi(ethanol solvate), HSum+·HSucc–·0.5EtOH, its comparison with previously reported solids containing derivatives of sumatriptan.

The aim of this study was to investigate the effect of laser irradiation to computer-aided de-sign/computer-aided fabrication (CAD/CAM) resin blocks coated with a silane coupling agent on the bond strength between the resin blocks and composite resin. The CAD/CAM resin blocks used in this study were Cerasmart 300 (GC) and Vita Enamic (Vita); they were cut into plates and then subjected to a series of treatments. After processing with a silane coupling agent, treatment with a semiconductor laser was performed at 3.0, 5.0, and 7.0 W, followed by the bonding procedures. The control group included those exposed to silane and bonded without laser application. After bonding, a mold with a simulated cavity was formed on the specimen and filled with flowable composite resin, and they were stored for 24 h or stressed by thermal cycling for subsequent testing that assessed the shear bond strength (n = 10). The results revealed that the bond strength was significantly enhanced by laser irradiation after applying a silane coupling agent, whereas significant effect was not detected between the materials. Particularly, 7 W laser irradiation had a significant effect on the bond strength between the composite resin and Cerasmart block after thermal cycling.

A mixture of nonlabeled (14N2H4) and 15N labeled hydrazine (15N2H4) in an aqueous solution is oxidized to 15N2, 14N2, and 14N15N molecules, indicating the intermediate existence of the 14NH2-14NH-15NH-15NH2 with subsequent hydrogen transfers and splitting of side N-N bonds. Structures, thermodynamics, and electron characteristics of various N4H6 molecules in aqueous solutions are investigated using theoretical treatment at the CCSD/cc-pVTZ level of theory to explain the crucial part of the hydrazine oxidation reaction. Most N4H6 structures in aqueous solutions are decomposed during geometry optimization. Splitting the bond between central nitrogen atoms is the most frequent, but the breakaway of the side nitrogen is energetically the most preferred. The N-N fissions are enabled by suitable hydrogen rearrangements. Gibbs free energy data indicate the dominant abundance of NH3... N2... NH3 species. The side N atoms have very high negative charges, which should support hydrogen transfers in aqueous solutions. The only stable cyclo-(NH)4…H2 structure has a too high Gibbs energy and breaks the H2 molecule. The remaining initial cyclic structures are split into hydrazine and HN≡NH or H2N≡N species, and their relative abundance in aqueous solutions is vanishing.