The structure of arylpiperazine moieties as an important pharmacophore could generate wide pharmacological activities．Arylpiperazine derivatives referred in this paper possessed antitumor activity. The title compounds were crystallized by slow evaporation. 2-(4-(2-(4-Phenylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione(1), 2-(4-(2-(4-(4-Bromophenyl)piperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione (2) and 2-(4-(2-(4-(4-Chlorophenyl)piperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione (3) crystallizes in the triclinic space group P-1 with two molecules in the unit cell. The unit cell parameters for 1 are a = 6.9159(14) Å, b = 9.999(2) Å, c = 16.925(3) Å, α = 88.25(3)°, β = 85.14(3) °, γ = 79.22(3) °. The unit cell parameters for 2 are a = 6.9995(14) Å, b = 9.919(2) Å, c = 17.671(4) Å, α= 97.55(3)°, β = 92.19(3) °, γ = 102.23(3) °. The unit cell parameters for 1 are a = 6.9872(14) Å, b = 9.863(2) Å, c = 17.557(4) Å, α=96.81(3)°, β = 91.89(3) °, γ = 101.74(3) °. Pi-pi interactions were observed between molecules, and compound 2 and 3 showed halogen interactions between molecules nearby, which was different from compound 1.

In this article, we first present and discuss eighteenth-century descriptions of minerals that contributed decisively to the development of crystallography. Remarkably, these old crystallographic descriptions included morphologies with symmetries incompatible with an internal periodic order of atoms, which, however, have been recognised to be characteristics of quasicrystals. Moreover, we also review a number of studies of minerals with aperiodic crystal structures, including recently reported natural quasicrystals of extra-terrestrial origin. Finally, we discuss the current investigations addressing the search for new quasicrystalline minerals in nature.

Inteins are prevalent among extremophiles. Mini-inteins with robust splicing properties are of particular interest for biotechnological applications due to their small size. However, biochemical and structural characterization has still been limited to a small number of inteins, and only a few inteins serve as widely used tools in protein engineering approaches. We determined the crystal structure of a naturally-occurring Pol-II mini-intein from Pyrococcus horikoshii and compared it with two other natural mini-inteins from Pyrococcus horikoshii. Despite the similar sizes, the comparison revealed distinct differences in insertions and deletions, implying specific evolutionary pathways from distinct ancestral origins. Our studies suggest that sporadically distributed mini-inteins might be more promising for further protein engineering applications than the highly conserved mini-inteins. Structural investigations of more inteins could guide the shortest path to finding novel robust mini-inteins suitable for protein engineering purposes.

Graph theory plays a crucial role in modeling and designing of chemical structure or chemical network. Chemical Graph theory helps to understand the molecular structure of molecular graph. The molecular graph consists of atoms as vertices and bonds as edges. Topological indices capture symmetry of molecular structures and give it a mathematical language to predict properties such as boiling points, viscosity, the radius of gyrations etc. In this article, we study the chemical graph of carbon Crystal structure of graphite and cubic carbon and compute several degree-based topological indices. Firstly we compute M-Polynomials of these structures and then from these M-polynomials we recover nine degree-based topological indices.

Titanium dioxide (TiO₂) micro and nano architectures have been intensively studied in the past years because of many varied applications in environmental, energy conversion, and storage fields, such as heterogeneous catalysis, dye-sensitized solar cells, lithium/sodium ion batteries, lithium-sulfur (Li-S) batteries, and bio-nanotechnology, etc. Especially the surface and interface structures in the TiO₂ structures play important roles in those applications. This mini review article focuses on TiO₂ micro and nano architectures with the prevalent crystal structures (anatase, rutile, brookite, and TiO₂(B)), and summarizes major advances in the surface and interface engineering and applications in environmental and electrochemical applications. We present the principles and growth mechanisms of TiO₂ nanostructures via different strategies, with an emphasis on rational control of the surface and interface structures. We further discuss the applications of TiO₂ micro and nano architectures in photocatalysis, lithium/sodium ion batteries, and Li-S batteries. Throughout the discussion, the relationship between the device performance and the surface structures of TiO₂ micro/nano structures will be highlighted. Then we discuss the phase transitions of TiO₂ nanostructures and possible strategies of improving the phase stability. The review concludes with a perspective on the current challenges and future research directions.

The two-component compound formed by codeine and cyclopentobarbital was produced by grinding techniques and by evaporation from alcoholic solutions. The cocrystal nature of this phase was established unequivocally by single crystal X-ray structure determination. The asym-metric unit contains one formula unit. In the cyclopentobarbital molecule, the cyclopentenyl ring is disordered over two positions related by a rotation of approximately 180° about its C‒C bond to the pyrimidine ring. The two NH groups of the cyclopentobarbital molecule form N—H···N and N—H···O bonds to piperidine and hydroxyl groups, respectively, belonging to different codeine molecules. In addition, the hydroxyl and methoxy groups of neighboring codeine molecules are linked by O—H···O interactions, resulting H-bonded framework structure of codeine and cyclo-pentobarbital molecules. The cocrystal was also characterized by thermal analysis, X-ray powder diffraction and IR spectroscopy.

The crystallization conditions from the solution play an important role in determining the mor-phology, phase composition, and photovoltaic properties of perovskite films. Post-processing of the obtained films can have a crucial role in increasing the grain size of perovskite and enhancing its crystallinity. It has been shown that the formation of crystal nuclei can be utilized to accelerate crystallization. In this case, crystallization occurs through the growth of seed crystals created in the solution, enabling the formation of relatively large crystals. For the deposition of CH3NH3PbI3 hybrid halide perovskite films from a solution of the perovskite in dimethylformamide the spin coating echnique was employed. Pre-crystallization was achieved by heating films at a temperature of 100 or 110 °C. The dissolution process involved adding a drop of dimethylformamide onto the substrate surface and allowing it to partially dis-solve the perovskite for 30-40 seconds. Subsequently, residual solvent was removed through spin coating. The recrystallization process was carried out by heating films at the temperature range of 80 to 130 °C. The morphological analysis of the perovskite film surfaces after recrystallization at tem-peratures ranging from 80 to 130 °C was performed. The infrared transmission spectra of the obtained perovskite films were investigated, and their light absorption characteristics were studied through transmission spectra. The perovskite structure in the obtained films was con-firmed by the peaks observed in the X-ray diffraction patterns.

The crystal structure of Pb₁₀(PO₄)₆O, the proposed matrix for the potential room-temperature superconductor LK-99, Pb_10-xCu_x(PO₄)₆O (x = 0.9-1.0), has been reinvestigated by single-crystal X-ray diffraction using crystals prepared by Merker and Wondratschek (The crystal structure is trigonal, P, a = 9.8109(6), c = 14.8403(12) Å, V = 1237.06(15), R₁ = 0.0413 using 3456 unique observed reflections. The crystal structure of Pb₁₀(PO₄)₆O is a superstructure with regard to the ‘standard’ P6₃/m apatite structure type. The doubling of the c parameter is induced by the ordering of ‘additional’ O’ atoms within the structure channels running parallel to the c axis and centered at (00z). The O’ atoms form short bonds to the Pb1 atoms, resulting in splitting the Pb1 site into two, Pb1A and Pb1B. The structural distortions are further transmitted to the Pb phosphate framework formed by four Pb2 sites and PO₄ groups. The structure data previously reported by Krivovichev and Burns (Z. Kristallogr. 2003, 218, 357-365) may either correspond to the Pb₁₀(PO₄)₆O_x(OH)_2-x (x ~ 0.4) member of the Pb₁₀(PO₄)₆O - Pb₁₀(PO₄)₆(OH)₂ solid solution series, or to the high-temperature polymorph of Pb₁₀(PO₄)₆O (with the phase with doubled c parameter being the low-temperature polymorph).

Precipitates are the primary source of strength for the Al-Mg-Si alloy. Aluminum alloy in the peak-aged state mainly contain β'' and β' precipitates. In the past, most of the literature only considered the strengthening effect of β''. Here we develop a single crystal intensity model including both precipitate enhancement effects for the first time. This model was subsequently implemented into a crystal plastic finite element method to model the uniaxial tensile process of a polycrystalline aggregate model of Al-Mg-Si alloy. The simulation results for uniaxial stretching are in good agreement with the experimental results, confirming that the constitutive parameters used for the single crystal strength model with two precipitates are based on realistic physical implications. Furthermore, by comparing the uniaxial tensile simulation results of a peak-aged alloy considering the actual precipitated phase composition of the alloy with those assuming that the precipitated phase is only the β'' phase, the predicted tensile strength of the former is around 5.65% lower than that of the latter, suggesting that the two kinds of precipitation should be considered separately when simulating the mechanical response of Al-Mg-Si alloy. It is highly expected that the present simulation strategy is not limited to the Al-Mg-Si alloys, and it can be equally applied to the other age-enhanced alloys.

Synthesis of ZSM-5 zeolite from OSDA-free systems has been a very interesting alternative method because it can avoid the usage of organic templates and consequent calcination step. However, in opened reports, organic substance such as alcohol is more or less involved. In the present work, a calcined commercial ZSM-5 zeolite was used as a seed, sodium aluminate as an aluminum source, silica sol as a silicon source, which ensures that there is no any organics (template) in the synthesis system, and polycrystalline ZSM-5 aggregates consisting of rod-like nanocrystals are successfully prepared in a completely OSDA-free system. The effects of seed (chemical component, dosage) and crystallization conditions on the synthesis of ZSM-5 were systematically investigated. The results show that highly crystallinity ZSM-5 aggregate consisting of primary nano-sized crystals with a size of less than 100 nm can be yielded from a gel precursor with 5.6 wt.% seed after hydrothermal treatment for 48 h. The results also shows that the chemical composition of the seeds had little effect on the topological structure and pore structure of the synthesized samples, but the seed with a low Si/Al ratio is more conducive to the rapid crystallization of zeolite and to the improvement of the acid, especially the strong acid centers of the catalyst.

Two solvated rhenium(IV) complexes with formula [ReCl4(bpym)]·MeCN (1) and [ReCl4(bpym)]·CH3COOH·H2O (2) [bpym = 2,2'-bipyrimidine] have been prepared and characterized by means of Fourier transform infrared spectroscopy (FT–IR), scanning electron microscopy and energy dispersive X-ray analysis (SEM–EDX), single-crystal X-ray diffraction (XRD) and SQUID magnetometer. 1 and 2 crystallize in the monoclinic system with space groups P21/n and P21/c, respectively. In both compounds, the Re(IV) ion is six-coordinate and bound to four chloride ions and two nitrogen atoms of a 2,2’-bipyrimidine molecule forming a distorted octahedral geometry around the metal ion. In the crystal packing of 1 and 2, intermolecular halogen⋯halogen and π⋯halogen type interactions are present. Hydrogen bonds take place only in the crystal structure of 2. Both compounds exhibit an akin crystal framework based on halogen bonds. Variable-temperature dc magnetic susceptibility measurements performed on microcrystalline samples of 1 and 2 show a similar magnetic behavior for both compounds, with antiferromagnetic exchange between the Re(IV) ions connected mainly through intermolecular Re-Cl···Cl-Re interactions.

Considering Cu(tda) chelate is a receptor for adenine and related 6-aminopurines, now we report the synthesis, molecular and crystal structures, thermal stability, spectral properties and DFT calculations on the [Cu(tda)(9heade)(H2O)]•2H2O (1). N7 is found to be the preferred donor atom of 9heade, that can favor the cooperation of a Cu-N7(9heade) bond and an (9heade)N6-H•••O(tda) interligand interaction. But unprecedentedly, the Cu(tda)-9heade molecular recognition in 1 is essentially featured the Cu-N1(9heade), without any N6-H•••O(carboxyl tda) interligand interaction. Nevertheless, being N1 the most basic donor for N9-substituted adenines, this Cu-N1 bond is now assisted by an O2-water mediated interaction (N6-H•••O2 and O2•••Cu weak contact). Also in the crystal packing, the O-H(ol) of 9heade interacts with its own adenine moiety by an O3-water mediated interaction (O(ol)-H•••O3 plus O3-H36•••π(adenine moiety). In turn these water-mediated interactions seems to be responsible to serious alterations on the physical properties of crystalline or grounded samples. Density functional theory calculations were used to evaluate the interactions energetically. Moreover, the quantum theory of atoms-in-molecules (QTAIM) in combination with the noncovalent interaction plot (NCIPlot) were used to analyze the interactions and rationalize the existence and relative importance of hydrogen bonding, chalcogen bonding and π-stacking interactions.

In this paper we demonstrate first ever dual-period diffraction gratings that do not require electrical tuning to obtain the effect of period change. Our method allows for multiplication of the base period by proper modification of the subsequent slits of the grating. The proposed elements are fabricated by selective photopolymerization of a composite based on nematic liquid crystal. The gratings are formed by polymer stabilization of liquid crystal in different orientations of the molecules in selected grating slits to allow for period manipulation. The operating principle is based on changing the phase delay introduced by the slits depending on polarization direction of incident light with respect to the director in each type of slit, which allows to change the grating’s period. The proposed technique was successfully utilized to obtain diffraction gratings with either doubling or tripling of the period.

The simplest possible structural transition that an electronic system can undergo is Wigner crystallization. The aim of this short review is to discuss the main aspects of three recent experimets on the one dimensional Wigner molecule, starting from scratch. To achieve this task, the Luttinger liquid theory of weakly and strongly interacting fermions will be shortly addressed, together with the basic properties of carbon nanotubes that are require. Then, the most relevant properties of Wigner molecules will be addressed, and finally the experiments will be described.

The influence of the film thickness and the substrate’s refractive index on the surface mode at the superstrate is an important study step that may help clearing some of the misunderstandings surrounding their propagation mechanism. A single sub-wavelength slit perforating a thin metallic film is among the simplest nanostructure capable of launching Surface Plasmon Polaritons on its surrounding surface when excited by an incident field. Here, the impact of the substrate and the film thickness on surface waves is investigated. When the thickness of the film is comparable to its skin depth, SPP waves from the substrate penetrate the film and emerge from the superstrate, creating a superposition of two SPP waves, that leads to a beat interference envelope with well-defined loci which are the function of both the drive frequency and the dielectric constant of the substrate/superstrate. As the film thickness is reduced to the SPP’s penetration depth, surface waves from optically denser dielectric/metal interface would dominate, leading to volume plasmons that propagate inside the film at optical frequencies. Interference of periodic volume charge density with the incident field over the film creates charge bundles that are periodic in space and time.

This case report describes a 71-year-old female with multiple comorbidities who presented with symptoms suggestive of stroke and was subsequently found to have severe acute kidney injury (AKI) due to acute interstitial nephritis (AIN). The patient has normal kidney function at baseline. She has been on hydrochlorothiazide and metoprolol succinate for hypertension for several years. Due to severe acute kidney injury, a kidney biopsy was performed, revealing severe Acute Interstitial Nephritis secondary and multiple intratubular oxalate crystals. The patient's renal function improved after withdrawing HCTZ, volume repletion and initiating prolonged prednisone taper. We attempt to provide some insights through our paper into the mechanism of acute renal failure from crystal nephropathy and its management.

In this paper, the sol−gel method was used to synthesize powders of LaMnO3 (LMO), La0.85Ca0.15MnO3 (LCM), and La0.85Sr0.15MnO3 (LSM). We investigated the impact of substituting Ca and Sr at the A−site on the perovskite crystal structure and electrochemical capabilities of LMO. LCM retained its orthogonal structure in comparison to the parent LMO components, whereas LSM transitioned to a rhombic structure. At 0.5 A/g, the specific capacitance of LCM and LSM electrodes is 185.5 F/g and 248 F/g, respectively.The specific capacitance of LCM was more three times than that of the LMO electrode. Among the three samples (LMO, 22.25 m2 g−1; LSM, 31.56 m2 g−1), the LCM sample exhibited the highest specific surface area of 38.79 m2 g−1. The charge transfer resistances of the LMO, LCM, and LSM are 0.48 Ω, 0.36 Ω, and 0.38 Ω, correspondingly. The LCM electrode exhibits the greatest capacitance performance due to its more refined morphology, increased concentration of oxygen vacancy, and more complete utilization of the perovskite bulk structure. The above results demonstrate that Ca or Sr substitution of A−site compounds has great potential for supercapacitor applications.

In this article, we show theoretically and experimentally the formation of spin-waves band gaps in a magnonic crystal that was implemented by the deposition of periodic micro-structured strips of magnetite nanoparticles. A theoretical model describing the spectra of the transmitted spin-waves bandgaps is proposed. This is achieved using a simple model based on microwave transmission line theory and considering the presence of micro-structured strips of magnetite nanoparticles on the surface. Such magnonic crystal of equally spaced micro-structured strips of magnetite nanoparticles on the surface of an yttrium iron garnet thin film has been implemented and measured. The periodic micro-structured nanoparticles are deposited on the surface of such yttrium iron garnet single-crystal film grown on a gallium-gadolinium garnet substrate via dip-coating technique. Propagation of magnetostatic surface spin-waves is studied and it is shown that the presence of such periodic structure leads to the formation of spin-wave band gaps in the transmission characteristics. The spin-wave detection has been carried out using a pair of microwave antennas and a vector network analyzer. The results show that the periodic structure formed by the magnetite strips modifies the spectra of the transmitted spin waves producing band gaps.

Graphite nanoplatelets (GNPs) were produced from flake graphite that had been immersed in isopropyl alcohol solution (70%) and converted to powder form in an ultrasonic bath (5 h, room temperature). Scanning and transmission electron microscopy, X-ray diffractometry, and Raman spectroscopy identified 120-nm-thick GNP crystallites and 0.5–21 µm plates with different areas and shapes. Extensive exfoliation was observed by transmission electron microscopy with abundant multilayer and some monolayer GNPs. X-ray diffractometry confirmed 43 GNP layers along the c-axis. Raman spectroscopy indicated well-defined GNPs with few defects and no oxide content. Rietveld analysis indicated a GNP crystal lattice with stacks of parallel two-dimensional graphene layers and tightly bound hybridized carbon atoms stacked in a translational …ABAB… sequence in hexagonal rings.

The development of solid-state forms of drugs is an effective mean of solubility enhancement. In this study, two polymorphs named form C, form D, and two co-crystals of sorafenib (SF) with oxalic acid (SF-OA) and malonic acid (SF-MA), by evaporation and slurry method, have been developed and characterized. The single-crystal X-ray diffraction results showed that the structure of form C was similar to of form I. It had similar cellular parameters, but different arrangement of stacking due to π-π conjugation. The drug molecules in SF-OA underwent torsional folding through four hydrogen bonds of intermolecular and intramolecular. The solubility performance of solid-state forms improved significantly. Compared with form I, form C and form D were 1.59, 1.49 times at pH 1.2 HCl, 1.59, 1.87 fold at pH 6.8 PBS. In particular, the SF-OA and SF-MA increased the apparent solubility of SF at pH 1.2 by 8.3 and 6.4 times, at pH 6.8 by 4.0 and 4.5 times respectively. The dissolution mechanisms were analyzed. New solid-state forms showed strong stability at storage conditions of 40 °C/75% RH and 60 °C/0% RH. Notably, the crystal of SF preferred to transform in mixed solvents, and the formation of co-crystals confirmed the ∆pKa rule.

We fabricated high-quality MAPbBr3 single crystals (SC) by introducing moderate amount electron-rich poly(propylene glycol bis(2-aminopropyl ether) (PEA) additives with an inverse temperature crystallization (ITC) method. The intramolecular vibrations and defective states of prepared MAPbBr3 single crystals were systemically studied by the in situ variable-temperature Fourier Transform Infrared (FTIR) Spectroscopy, X-ray photoelectron spectroscopy (XPS), and the synchrotron-based X-ray absorption near edge structure (XANES), et al. We infer that the proper amount of PEA additives would prevent the formation of intermediate states and crystal boundaries, passivating the density of defective states. The X-ray detection properties of single-crystal MAPbBr3 crystals were investigated, using both high dose and low dose X-ray photons at 40keV in synchrotron beamlines. The photocurrent of optimized PEA-treated MAPbBr3 single crystals demonstrate better performance compared with the as-prepared single crystals. Meanwhile, the decay time of MAPbBr3 single crystal is decreased from 460 ns to 210 ns by Time-resolved photoluminescence (TRPL) decay measurement, owing to the defect passivation by 0.5wt% PEA additives. The PEA-treated single crystals possess much faster decay time than the commercialized Ce:YAG scintillator (>500ns). These results help elucidate the passivation of defective states and contribute paths to manufacture high-quality single crystal perovskites for next-generation optoelectronic devices.

The first single crystal structure of the homoleptic copper (II) ML2 complex (M=Cu (II), L=curcumin) was obtained and its structure was elucidated by X-ray diffraction showing a square planar geometry. The supramolecular arrangement is supported by C-H···O interactions and the solvent (MeOH) plays an important role in stabilizing the crystal packing. The cytotoxic activity of the complex against six cancer cell lines substantially surpasses that of curcumin itself, and it is particularly selective against leukemia (K562) and human glioblastoma (U251) cell lines with similar antioxidant activity to BHT. This constitutes the first crystal structure of pristine curcumin complexed with a metal ion.

The reaction of [Co2(CO)8] with an equimolar amount of P(OPh)3] in toluene solution yields in situ generated [Co2(CO)7{P(OPh)3}] 1. Subsequent heating of 1 provides in a condensation reaction an alternative synthetic access to the tetranuclear cluster [{Co4(μ2-CO)3(CO)8{P(OPh)3}] 2. Compound 2 has been characterized by IR and 31P NMR spectroscopy, the tetranuclear cluster framework has be ascertained by a single-crystal X-ray diffraction study performed at 100 K.

The aim of this paper is to create a sensor model based on optical crystal fibers (PCF). The aim of this model is to find and identify zinc cadmium. This thesis looked at three different categories of concentrations. For sensor architecture, PCF was generated using single-mode fiber-to-end split fusion (SM-PCF-SM). In this experiment, a specific wavelength spectrum was used to alter the concentration of materials covering the fiber in order to demonstrate the fiber's sensing capability. The 550nm wavelength has been used as the optical source for the fiber. The change in the output power of the external light was monitored and changes were observed for each concentration of the concentrations around the fiber. It has been found that the fiber is sensitive to small changes in concentrations. The absorption of the fiber has been calculated for the incoming capacity, as well as the losses in the capacity outside the fiber.

Bubble (point defect) – a precursor of fuzz or under dense nanostructure formation is crystal lattice defect. Suitable selection of crystal lattice which inhibit Frenkel pair generation and intrinsically promotes self- interstitial solid solution strengthening contributes effectively towards making plasma facing material. For this, interstitial sites, their size, amount / fraction, positions, tendency of occupation and diffusion parameters (e.g. activation energies (Q), activation volumes) are determined. Fcc iron carbon alloys (austenitic stainless steels AISI / SAE 321, fcc structure, Pearson code cF4, space group Fm3̅m) are proposed as suitable candidates. Along with their room temperature fcc structure having 12 interstitial positions (4 octahedral, 6 coordination sites and 8 tetrahedral, 4 coordination sites / unit cell) to allow insertion of self (iron) atoms, they have excellent corrosion resistance, thermal conductivity, and non- magnetic properties. After their melting, casting, and machining to required dimensions and geometry, stabilizing heat treatment is applied to precipitate all carbon as TiC and prevent formation of Cr23C6 (sensitization). This resist heat and surface degradation and yield excellent architecture which not onlyinhibit Frankel pair generation but will also allow bulk assimilation or surface annihilation (loop punching) of this lattice point defect. A superior thermal, fluid, and structural design augment above. A second choice is presented as Co base superalloys owing to same fcc crystal structure and excellent properties (such as strength, dimensional stability, oxidation resistance) at high temperature.

Phononic crystals are periodic composite structures with specific resonant features that are gaining strength in the field as liquid sensors. The introduction of a structural defect in an otherwise periodic regular arrangement can generate a resonant mode, also called defect mode, inside the characteristic band gaps of phononic crystals. The morphology, as well as the frequency in which these defect modes appear, can give useful information on the composition and properties of an analyte. Currently, only gain, and frequency measurements are performed using phononic crystal sensors. Other measurements like the transient response have been implemented in resonant sensors such as quartz microbalances showing great results and proving to be a great complimentary measure to the gain and frequency measurements. In the present paper, a study of the feasibility of using the transient response as a measure to acquire additional information about the analyte is presented. Theoretical studies using the transmission line model were realized to show the impact of variations in the concentration of an analyte, in this case, lithium carbonate solutions, in the transient time of the system. Experimental realizations were also performed showing that the proposed measurement scheme presents significant changes in the resulting data, indicating the potential use of this measure in phononic crystal sensors. This proposed measure could be implemented as a stand-alone measure or as a compliment to current sensing modalities.

In aqueous solution planar bis(1,2-dithiooxalato)nickelates(II), [Ni(dto)2]2- react with lanthanide ions (Ln3+) to form pentanuclear, hetero-bimetallic complexes of the general composition [{Ln(H2O)n}2{Ni(dto)2}3] · x H2O (n = 4 or 5; x = 9 - 12). Two complexes of this series, [{Pr(H2O)5}2{Ni(dto)2}3] · 11 H2O, Pr2Ni3 1 and [{Gd(H2O)5}2{Ni(dto)2}3] · 11 H2O, Gd2Ni3 2 were synthesized and characterized by single crystal X-ray structure analysis, X-ray powder diffraction, and IR spectroscopy. All Ln2Ni3 complexes crystallize as monoclinic crystals in the space group P21/c.

Crystal structures of simple metals and binary alloy phases based on the face-centered cubic (fcc) structure are analyzed within the model of Fermi sphere – Brillouin zone interactions to understand the stability of original cubic structure and derivative structures with distortions, superlattices and vacancies. Examination of the Brillouin-Jones configuration in relation to the nearly-free electron Fermi sphere for several representative phases reveals significance of the electron energy contribution to the phase stability. Representation of complex structures in the reciprocal space clarifies their relationship to the basic cubic cell.

A new mesogenic non-symmetric dimeric monomer with a terminal olefin function, forming a twist bend nematic (Ntb) as well as a nematic (N) phase was synthesized, using an enhanced synthetic methodology, which avoids isomerization of the terminal double bond in the preparation of the dimer. This monomer was attached to a pentamethyldisiloxane group, resulting in SmA LC phase behaviour of the ensuing material. Linking the monomer to a siloxane main chain resulted in nematic phase behaviour. Detailed studies with the Ntb phase forming dimer DTC5C7 show full miscibility of the dimer and the new LC polymer in the LC state, suggesting that the side-chain LC polymer forms a Ntb phase as the low temperature nematic phase. Copolymerizing the monomer with a cyanobiphenyl based monomer allows to tune the glass transition and phase behavior further.

Present work investigates, in photon energy domains of specific interest for medical imaging, the effect of the escape of X-ray fluorescence from the scintillator materials on the energy resolution of scintillation detector itself. Monolithic as well as pixelated crystals differently sized are considered, in the case of the NaI because it is the gold standard in the field. The volumetric ratio is introduced, as a figure of merit, taking into account, alongside the surface-to-volume ratio, the geometric shape, the elemental composition and also the mean-free-path for the given scintillator and energy. The inter-crystal XRF escape is finally suggested to be considered among the effects producing image blurring in segmented scintillatros due to the spread of events between the primary pixel and the first neighbors ones.

Reactions of N‚N'-bis(3-methylpyridyl)oxalamide (L1), N,N’-bis(3-methylpyridyl)adipoamide (L2) and N,N’-bis(3-methylpyridyl)sebacoamide (L3) with tricarboxylic acids and Cu(II) salts afforded {[Cu(L1)(1,3,5-HBTC)]·H2O}n (1,3,5-H3BTC = 1,3,5-benzenetricarboxylic acid), 1, {[Cu1.5(L2)1.5(1,3,5-BTC)(H2O)2]·6.5H2O}n, 2, [Cu(L2)0.5(1,3,5-HBTB)]n (1,3,5-H3BTB = 1,3,5-tri(4-carboxyphenyl)benzene), 3, [Cu4(L3)(OH)2(1,3,5-BTC)2]n, 4, {[Cu3(L3)2(1,3,5-BTB)2]·2.5MeOH·2H2O}n, 5, and {[Cu3(L3)2(1,3,5-BTB)2 ]·DMF·2H2O}n, 6, which have been structurally characterized by using single crystal X-ray crystallography. Complexes 1 – 4 form a 2D layer with the {44.62}-sql topology, a 2D layer with the (4.62)2(42.62.82)-bex topology, a 3-fold interpenetrated 3D net with the (412.63)-pcu topology and a 3D framework with the (410.632.83)(42.6)2(43.63) topology, respectively, whereas 5 and 6 are 3D frameworks with the (63)2(64.82)(68.85.102) topology. Complex 5 shows a better iodine-adsorption factor of 290.0 mg g-1 at 60 oC for 360 minutes than the other ones, revealing that the flexibility of the spacer ligand governs the structural diversity and the adsorption capacity.

This work aimed to synthesize new N-rich triazole compounds. In this article we describe the synthesis of three different 1,2,4-triazole-based systems starting from 1,3-diaminoguanidine hydrochloride monohydrate. The structure of the obtained crystals was established by single-crystal X-Ray diffraction. The high nitrogen content of the synthetized compounds makes them building blocks for the application in the High-Energy-Density material science.

An atomic-scale approach is employed to simulate the formation of precipitates with different lattice misfits in the early stages of aging of supersaturated aluminum alloys. Simulation results reveal that the increase of lattice misfit could significantly promote the nucleation rate of precipitates, which results in a larger number and smaller size of the precipitates. The morphologies of the precipitates also vary with the degree of lattice misfit. Moreover, the higher the lattice misfit, the earlier the nucleation of the second phase occurs, which can substantially inhibit the movement of dislocations. The research on the lattice misfit of precipitation can provide theoretical guidance for the design of high-strength aluminum alloy.

Fe[C5H5N]2[N(CN)2]2 (1) was synthesized from a reaction of stoichiometric amounts of NaN(CN)2 and FeCl2·4 H2O in a methanol/pyridine solution. Single-crystal and powder diffraction show that 1 crystallizes in the monoclinic space group I2/m (no. 12), different from Mn[C5H5N]2[N(CN)2]2 (P21/c, no. 14) due to tilted pyridine rings, with a = 7.453(7) Å, b = 13.167(13) Å, c = 8.522(6) Å, β = 114.98(6)° and Z = 2. ATR-IR, AAS, and CHN measurements confirm the presence of dicyanamide and pyridine. Thermogravimetric analysis shows that π-stacking interactions of the pyridine rings play an important role in structural stabilization. Based on DFT-optimized structures, a chemical bonding analysis was performed using a local-orbital framework by projection from a plane-wave basis. The resulting bond orders and atomic charges are in good agreement with the expectations based on the structure analysis. SQUID magnetic susceptibility measurements show a high-spin state FeII compound with predominantly antiferromagnetic exchange interactions at lower temperatures.

In this paper, a range-gated lidar system utilizing an LN crystal as the electro-optical switch and a SCMOS (Scientific Complementary Metal Oxide Semiconductor) imaging device is designed. To achieve range-gated, we utilize two polarizers and a LN (LiNbO3) crystal to form an electro-optical switch. The optical switch is realized by applying a pulse voltage at both ends of the crystal due to the crystal's conoscopic interference effect and electro-optical effect. The advantage of this system is that low-bandwidth detectors such as CMOS and CCD (Charge-coupled Device) can be used to replace conventional high-bandwidth detectors such as ICCD (Intensified Charge Coupled Device), and time it has better imaging performance under specific conditions at the same. However, after using an electro-optical crystal as an optical switch, a new inhomogeneity error will be introduced due to the conscopic interference effect of the electro-optical crystal, resulting in range error of the lidar system. To reduce the influence of inhomogeneity error on the system, this paper analyzes the sources of inhomogeneity error caused by the electro-optical crystal and gives the crystal inhomo-geneity mathematical expression. A compensation method is proposed based on the above inho-mogeneity mathematical expression. An experimental lidar system is constructed in this paper to verify the validity of the compensation method. The experimental results of the range-gated lidar system show that in a specific field of view (2.6mrad), the lidar system has a good imaging per-formance, its ranging standard deviation is 3.86cm and further decreased to 2.86cm after com-pensation, which verifies the accuracy of the compensation method.

A total internal reflection photonic crystal fiber (PCF) based on hexagonal core is proposed for gas sensing in a specific wavelength range. The higher sensitivity and lower confinement loss were realized by the structure of the proposed PCF consists of two layers with circular holes rotated hexagonally around a core region and six slotted air-hole in the cladding based on numerical analysis. The simulation results show that the enhancement of the relative sensitivity has been done by enhancing the diameter of the hexagonal shape air-hole cladding (d1) and the hexagonal arranged holes around the central solid core (d0) in this design. Also, the confinement loss has been reduced by enhancing the ratio of length to width of slotted holes (l/w) and decreasing the cladding air-hole diameters (d1). As the refractive index increases, the wavelength shifts toward the long wavelength. And in a certain temperature range, the transmission characteristics of the device does not change with the temperature. The results are helpful for designing high performance PCF for gas sensing applications.

In order to investigate the coordination chemistry of O-alkyl N-aryl thiocarbamate ligands, BiI3 has been reacted with two equivalents of MeOC(=S)N(H)Ph in MeCN solution to afford the dinuclear title compound complexes [{I2Bi(μ2-I)2BiI2}{1-MeOC(=S)N(H)Ph}4] 1. Compound 1 has been characterized by IR, UV and NMR spectroscopy, the dinuclear framework has be ascertained by a single-crystal X-ray diffraction study performed at 100 K.

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.

Doped copper overpacks are planned to be utilized in the spent nuclear fuel repositories in Finland and in Sweden. The assessment of long-term integrity of the material is a matter of importance. Grain structure variations, segregation and any possible manufacturing defects in microstructure are relevant in terms of susceptibility to creep and damage from the loading evolution imposed by its operating environment. This work focuses on studying the microstructure level length-scale dependent deformation behavior of the material, of particular significance with respect to accumulation of plasticity over the extensive operational period of the overpacks. Reduced micromorphic crystal plasticity model, which is similar to strain gradient models, is used in this investigation. Firstly, the model’s size dependent plasticity effects are evaluated. Secondly, different microstructural aggregates presenting overpack sections are analyzed. Grain size dependent hardening responses, i.e., Hall-Petch like behavior, can be achieved with the enhanced hardening associated with the micromorphic model at polycrystalline level. It was found that the nominally large grain size in the base material of the overpack shows lower strain hardening potential than the fine grained region of the welded microstructure with stronger strain gradient related hardening effects. Size dependent regularization of strain localization networks is indicated as a desired characteristics of the model. The findings can be utilized to provide an improved basis for modeling the viscoplastic deformation behavior of the studied copper alloy and assess the microstructural origins of any integrity concerns explicitly by way of full field modeling.

One new La (III) based coordination polymer , namely, [La(1,4-bdc)(H2O)].(H2O) (1) (tpa = terephthalic acid) has been synthesized through the solvothermal synthesis using terephthalic acid. Structural analysis reveals that compound 1 has a 3-D network with a cube topology. The solid state photolumienescence study shows that compound 1 has a strong emission peak at 680 nm upon excitation at 220 nm . The emission peak is characteristic of the red light emission in the visible region of the electromagnetic spectrum.

A novel 8-channel demux device based on multicore photonic crystal fiber (PCF) structures that operate at C-band range (1530-1565nm) has been demonstrated. The PCF demux design is based on replacing some air-holes areas with lithium niobate and silicon nitride materials over the PCF axis alongside with the appropriate optimizations of the PCF structure. The beam propagation method (BPM) combined with Matlab codes were used to modeled the demux device and to optimized the geometrical parameters of the PCF structure. Simulation results show that 8-channel can be demultiplexing after light propagation of 5 cm with large bandwidth (4.03-4.69nm) and crosstalk ((-16.88)-(-15.93) dB). Thus, the proposed device has a great potential to be integrated in dense wavelength division multiplexing (DWDM) technology for increasing performances in networking systems.

A good optical quality crystal of 2-aminopyridine (2AP) metal complex crystals was grown by slow evaporation technique at room temperature. The transparent and defect less bulk size of 2-aminopyridine potassium dihydrogen orthophosphate metal complex crystals have been grown by solution growth method. The molecular structure and morphology of grown crystals was drawn and planes are indexed using WINXMORPH software. A optical absorption spectrum, the UV cut-off wavelength, Band gap (Eg), Reflectance (R), Refractive Index (n), Extinction coefficient (K) and Electrical susceptibility (χc) are calculated for 2AP metal complex crystals.

We conducted an in-situ crystal structure analysis of ferroselite at non-ambient conditions. The aim is to provide a solid ground to further the understanding of the properties of this material in a broad range of conditions. Ferroselite, marcasite-type FeSe2, was studied under high pressures up to 46 GPa and low temperatures, down to 50 K using single-crystal microdiffraction techniques. High pressure and low temperatures were generated using a diamond anvil cell and a cryostat. We found no evidences of structural instability in the explored P-T space. The deformation of the orthorhombic lattice is slightly anisotropic. As expected, the compressibility of the Se-Se dumbbell, the longer bond in the structure, is larger than that of the Fe-Se bonds. Less obvious is the behavior of the octahedral bonds, the shorter bond is the most compressible determining a small increase in the octahedron distortion with pressure. We also achieved a robust structural analysis of ferroselite at low temperature in the diamond anvil cell. Structural changes upon temperature decrease are small but qualitatively similar to those produced by pressure.

Layered superconductors are attractive because some of them show high critical temperatures. While their crystal structures are similar, those compounds are composed of many elements. Compounds with many elements tend to be incongruent melting compounds, thus, their single crystals cannot be grown via the melt-solidification process. Hence, these single crystals have to be grown below the decomposition temperature, and then the flux method, a very powerful tool for the growth of these single crystals with incongruent melting compounds, is used. This review shows the flux method for single-crystal growth technique by self-flux, chloride-based flux, and HPHT (high-pressure and high-temperature) flux method for many-layered superconductors: high-T_c cuprate, Fe-based and BiS₂-based compounds.

Stable half-sandwich iron(II) dihalido complexes of the type [Fe(5-Cp’)X2] are extremely scarce, being limited to congeners containing the bulky C5H2-1,2,4-tBu3 ligand. We have extended this to homologues [Fe(5-Cp*)X2] (X = Cl – I) containing the particularly popular C5Me5 (Cp*) ligand. Corresponding ionic compounds ER4[Fe(5-Cp*)X2] are easily accessible from FeX2, MCp* (M = Li, K) and a suitable halide source R4EX (E = N, P) in THF. The new compounds NnPr4[Fe(5-Cp*)X2] (X = Cl, Br), NnPr4[Fe(5-Cp*)BrCl] and PPh4[Fe(5-Cp*)X2] (X = Cl, Br, I) have been structurally characterised by single-crystal X-ray diffraction. NnPr4[Fe(5-Cp*)Cl2] reacts readily with CO to afford [Fe(5-Cp*)Cl(CO)2], indicating the synthetic potential of ER4[Fe(5-Cp*)X2] in FeCp* half-sandwich chemistry.

Micro-gyroscopes based on the Coriolis principle are widely employed in inertial navigation, motion control, and vibration analysis applications. This paper presents our main contributions which include a novel dual-frame optomechanical gyroscope, a unique photonic crystal cavity design, and advanced numerical simulation and optimization methods. The proposed design utilizes an optical cavity formed between dual oscillating frames, whereby input rotation induces a measurable phase shift via optomechanical coupling. Actuation of the frames is achieved electrostatically via an interdigitated comb-drive design. Through theoretical modeling based on cavity optomechanics and finite element simulation, the operating principle and performance parameters are evaluated in detail. Results indicate an expected angular rate sensitivity of 22.8 mV/°/s and angle random walk of 7.1×10-5 °/h1/2, representing superior precision than to existing micro-electromechanical systems gyroscopes of comparable scale. Detailed analysis of the optomechanical transduction mechanism suggests this dual-frame approach could enable angular vibration detection with resolution exceeding state-of-the-art solutions.

New complexes of manganese(II) hexafluoroacetylacetonate [Mn(hfac)2] with 2-(1-R-3-pyrazol-4-yl)-4,4,5,5-tetramethyl-2-imidazoline-3-oxide-1-oxyl (R = CHF2, CH2CH2F, CH2CHF2 or CH2CF3) were synthesised and characterised structurally and magnetically. All complexes were prepared under similar conditions. Nonetheless, their crystal structures were considerably different. Depending on the structure of fluorinated alkyl substituent R, the complexation reaction led to complexes of three types: chain-polymeric complexes with the head-to-head or head-to-tail motif and complexes of molecular structure. All complexes show strong antiferromagnetic behaviour in a high-temperature region (150−300 K) and weak ferro- or antiferromagnetic exchange interactions at low temperatures. The stronger antiferromagnetic exchange, –101.7 ± 1.5 or –136 ± 10 cm–1, –82.3 ± 1.3 cm–1 and –87.4 ± 1.3 cm–1, was attributed to the magnetic interaction in three- or two-spin clusters: {>N∸O–Mn2+–O∸N<} or {>N∸O–Mn2+}, respectively. The weaker antiferromagnetic interaction, –0.005, between three-spin clusters or ferromagnetic interactions, 0.18–0.81 cm–1, between two-spin clusters are realised through the pyrazole ring or intermolecular contacts.

The protozoan parasite Plasmodium falciparum is the causative pathogen of the most severe form of malaria, for which novel strategies for treatment are urgently required. The primary energy supply for intraerythrocytic stages of Plasmodium is the production of ATP via glycolysis. Due to the parasite’s strong dependence on this pathway and significant structural differences of its glycolytic enzymes compared to their human counterpart, glycolysis is considered as a potential drug target. In this study, we provide the first three-dimensional protein structure of P. falciparum hexokinase (PfHK), containing novel information about the mechanisms of PfHK. We identified for the first time a Plasmodium-specific insertion which lines the active site. Moreover, we propose that this insertion plays a role upon ATP binding. Residues of the insertion further seem to affect the tetrameric interface and therefore suggest a special way of communication among the different monomers. In addition, we confirmed that PfHK is targeted and affected by oxidative posttranslational modifications (oxPTMs). Both Sglutathionylation and Snitrosation revealed an inhibitory effect on the enzymatic activity of PfHK.

The development of good conductivity p-type β-Ga2O3 is critical to realize its devices and applications. The nitrogen-doped p-type β-Ga2O3 films with enhanced conductivity characteristics were prepared through the thermal oxidation of GaN in the N2O atmosphere. Further measurements were performed on the oxidized films at 1000, 1050, and 1100 °C to have insight into the underlying mechanism of the thermally activated transformation process. The room temperature photoluminescence (PL) spectra demonstrated a moderate ultraviolet emission peak at 246 nm, confirming the generation of gallium oxide with a band gap of ~5.0 eV. The normalized X-ray diffraction (XRD), the high-resolution transmission electron microscopy (HRTEM), and the selected area electron diffraction (SAED) patterns were used to confirm the characteristic of polycrystalline and anisotropic growth. Then, the effects of the oxidation temperature on the amount of incorporated nitrogen were analyzed using secondary ion mass spectrometry (SIMS). Moreover, the ionization energy of the acceptor of films oxidized at 1000, 1050, and 1100 °C was calculated and analyzed using the temperature-dependent Hall test results. The results showed that nitrogen doping was the main contributor to p-type electrical properties. The activation energy of the polycrystalline β-Ga2O3 prepared through thermal oxidation of GaN in the N2O atmosphere was estimated to be 147.175 kJ·mol-1 using the Arrhenius plot, which was considerably lower than that of both dry and wet oxidations of GaN in O2 ambient, thus confirming the efficiency of thermal oxidation of GaN in N2O.

Three octahedral iron(III) nitrate complexes with dimethylated urea ligand isomers, [hexakis(N,N’-dimethylurea-O)iron(III)] nitrate (compound 1), trans-[diaquatetrakis(N,N-dimethylurea-O)iron(III)] nitrate (compound 2) and [hexakis(N,N-dimethylurea-O)iron(III)] nitrate trihydrate (compound 3) were prepared and characterized with single crystal X-ray diffraction, IR, Raman and UV-VIS methods. In compounds 1 and 3, six dimethylurea ligands coordinate to the central FeIII ion via the oxygen in octahedral geometry and the ligands are arranged in a propeller-like manner, dividing the complex cations into two sides. In compound 1, the dimethylurea propellers screw in the opposite direction on the two sides of the complex and in compound 3, they are arranged with the same handedness on the two sides. The complexes have helical chirality. The two sides of the complex cations differ not only in the rotation direction of the ligands but also in the hydrogen bond formation. On one side of the complex cation, the ligands form intermolecular hydrogen bonds only with the crystal waters, meanwhile on the other side of the complex, the ligands form hydrogen bonds only with the nitrate ions. In compound 2, [Fe(N,N-dimethylurea)4(H2O)2]3+ cations form layers that are separated by interconnected NO3- ions forming a hydrogen bonding system and connecting the complex cations A-s and B-s. The three crystallographically different nitrate ions each form four hydrogen bonds in a way that they have one bidentate O atom and two monodentate O atoms, however, the anions differ in their hydrogen bonding. The spectroscopic characteristics of compound 2 were determined by IR measurements on the deuterated compound 2 as well.

NASA/ESA/CSA joint venture James Webb Space Telescope is about to be launched. It is hypothesized to operate in near-infrared range. It is also hypothesized to unveil early star formation, galaxies, and universe due to its orbit, point in orbit and orbital motion. It has been under manufacturing for over 20 years at a staggering cost of 10 billion US dollars (most expensive scientific experiment in history). Beryllium (Be) is chosen to be element for construction of its main mirrors due to its high stiffness, low density, low linear coefficient of thermal expansion (α) in cryogenics and high thermal conductivity. It is followed by gold (Au) layer deposition on its (Be) surface to enhance its sensitivity towards infrared radiation as later is hypothesized to bear superior properties. However, serious mistakes have been made in selecting this material for this application. Owing to its crystal structure (hexagonal close packed (hcp)), slip planes (basal, prismatic and pyramidal) and mechanisms of their activation, Be necessitates easy fracture at cryogenic temperature. It has anisotropic properties and prone to transverse fracture under tensile loading. Furthermore, its ductile to brittle transition temperature is very low making it entirely unsuitable for such an application. It is one of most expensive metals on planet. This study constitutes revisiting these fundamental properties and mechanisms which were entirely ignored during materials selection thus rendering whole project useless.

A Weyl semimetal is a novel crystal with low-energy electronic excitations that behave as Weyl fermions. It has received worldwide interest and was believed to have opened the next era of condensed matter physics after graphene and three-dimensional topological insulators. Howev-er, it is not easy to obtain a single large-size crystal because there are many nucleations in the preparation process. Here, a bottom-seed CVT growth method is proposed in this paper, and we acquired the large-size, high-quality NbAs single crystals up to 5x4x4 mm3 finally. X-ray diffrac-tion and STEM confirmed that they are tetragonal NbAs, which the key is to use seed crystal in vertical growth furnace. Notably, the photoelectric properties of the crystal are obtained under the existing conditions, which paves the way for the follow-up work.

Capacitance measurements have been extensively used to measure the anchoring extrapolation length L at a nematic-substrate interface. These measurements are extremely delicate because the value found for L often critically depends on the sample thickness and the voltage range chosen to perform the measurements. Several reasons have been proposed to explain this observation, such as the presence of inhomogeneities in the director distribution on the bounding plates or the variation with the electric field of the dielectric constants. In this paper I propose a new method to measure Lp that takes into account this second effect. This method is more general than that proposed in Murauski et al. Phys. Rev. E 71, 061707 (2005) because it does not assume that the anchoring angle is small and that the anchoring energy is of the Rapini-Papoular form. This method is applied to a cell of 8CB treated for planar unidirectional anchoring by photoalignment with the azobenzene dye Brilliant Yellow. The role of flexoelectric effects and the shape of the anchoring potential are discussed.

Two types of trenches cross-section in conventional vertical and brand new reverse-V-shape have fabricated on SCD substrate by micro-jet water-assist laser, the epitaxial lateral overgrowth technique has applied by microwave plasma chemical vapor deposition system in forming multiple micrometer-size channels. Raman and SEM techniques have applied in analyze both types growth layer characterization. Optical microscope has used to test microchannels hollowness. As a result, with the brand new reverse-V-shape trench, epitaxial lateral overgrowth layer reaches higher SCD surface morphology and crystal quality.

Increasing the quality factor (Q) of an optical resonator device has been a research focus to be utilized in various applications. Higher Q-factor means light is confined in a longer time which will produce a shaper peak and higher transmission. In this paper, we introduce a novel technique to increase further the Q-factor of a one-dimensional photonic crystal (1D PhC) cavity device by using an end loop-mirror (ELM). The technique utilizes and recycles the light transmission from the conventional 1D PhC cavity design. The design has been proved to work by using the 2.5D FDTD simulation with Lumerical FDTD and MODE softwares. By using the ELM technique, the Q- factor of a 1D PhC design has been shown to have increased up to 79.53 % from the initial Q value without the ELM. This novel design technique can be combined with any high Q-factor and very high Q-factor designs to increase more the Q-factor value of a photonic crystal cavity devices or any other suitable optical resonator devices. The experimental result shows that the device is measurable by adding a Y-branch component to the one-port structure and able to get the high-Q result.

Hyperuricemia is a risk factor for gout. It has been well observed that a large proportion of hyperuricemia individuals have never had a gout attack(s), while some patients with gout can have a normuricemia. This raises a puzzle of the real role of serum uric acid (SUA) in the occurrence of gout attacks. As the molecule of uric acid has its dual effects in vivo with antioxidant property as well as being an inflammatory promoter, it has been placed in a delicate position in balancing metabolisms. Gout seems to be a multifactorial metabolic disease and its pathogenesis should not rely solely on hyperuricemia or MSU crystal. This critical review aims to unfold the mechanisms of the SUA role participating in gout development. It also discusses some key elements which are prerequisite for the formation of gout in association with the current therapeutic regime. The compilation should be helpful in precisely fighting for a cure of gout clinically and pharmaceutically.

For crystal periodic structure prediction, a new and concise approach based on the principles of statistical physics was employed to derive a new form of the equation to determine their period vectors (cell edge vectors), under general external stress. Then the new form is applicable to both classical physics and quantum physics. It also turned out to be the equation of state and the mechanical equilibrium condition for crystals under external stress and temperature. It should be helpful in piezoelectric and piezomagnetic studies, as the period vectors were changed by the external stress. For linear elastic crystals, it is actually also the microscopic but temperature-dependent form of the generalized Hooke's law, then can be used to calculate the corresponding elastic constants of the law, for given temperatures.

In-plane electro-optical switching (IPS) is a natural feature of a conventional planar aligned display cell based on deformed helix ferroelectric liquid crystal effect (DHFLC-effect) with sub-wavelength helix pitch if the tilt angle close to 40 degrees.

This work aims to investigate the effect of Pt concentration on crystal growth mechanism of Platinum-Palladium (Pt-Pd) binary alloy system during the annealing process starting from amorphous phase until some definite temperatures. The calculations have been performed by using molecular dynamic (MD) simulations. Interatomic interactions are described by on Sutton-Chen type Embedded Atom Potential Energy function. In order to understand the main structural properties at the stable and unstable phases, changes in RDF curves versus time have been analysed for different annealing temperatures. Crystalline type bonded pairs have been determined using MD calculations which is required for the computation of Avrami coefficients and for understanding crystal growth mechanism. The results demonstrate that the increase in concentration of Pt during annealing leads to migration of atoms in the crystal lattice points, elimination of dislocations and formation of perfect crystal structure.

Carbon nanotubes are hybridized with metal crystals to impart multifunctionality into the nanohybrids (NHs). Simple but effective synthesis techniques are desired to form both zero-valent and oxides of different metal species on carbon nanotube surfaces. Sol-gel technique brings in significant advantages and is a viable technique for such synthesis. This study probes the efficacy of sol-gel process and aims to identify underlying mechanisms of crystal formation. Standard electron potential (SEP) is used as a guiding parameter to choose the metal species; i.e., highly negative SEP (e.g., Zn) with oxide crystal tendency, highly positive SEP (e.g., Ag) with zero-valent crystal-tendency, and intermediate range SEP (e.g., Cu) to probe the oxidation tendency in crystal formation are chosen. Transmission electron microscopy and X-ray diffraction are used to evaluate the synthesized NHs. Results indicate that SEP can be a reliable guide for the resulting crystalline phase of a certain metal species, particularly when the magnitude of this parameter is relatively high. However, for intermediate range SEP-metals, mix phase crystals can be expected. For example, Cu will form Cu₂O and zero-valent Cu crystals, unless the synthesis is performed in a reducing environment.

Tsygankoite, ideally Mn8Tl8Hg2(Sb21Pb2Tl)Σ24S48, is a new sulfosalt discovered at the Vorontsovskoe gold deposit, Northern Urals, Russia. It occurs as lath-like elongated crystals up to 0.2 mm embedded in calcite-dolomite-clinochlore matrix. The associating minerals also include aktashite, alabandite, arsenopyrite, barite, cinnabar, fluorapatite, orpiment, pyrite, realgar, routhierite, sphalerite, tilasite, titanite, etc. The new mineral is non-fluorescent, black, opaque with a metallic lustre and black streak. It is brittle with an uneven fracture and no obvious parting and cleavage. Its Vickers hardness (VHN10) is 144 kg/mm2 (range 131–167) and its calculated density is 5.450 g cm-3. In reflected light tsygankoite is white; between crossed polars it is dark-grey to black. It is strongly anisotropic: rotation tints vary from light-grey to dark-grey to black. Pleochroism and internal reflections are not observed. The chemical composition of tsygankoite (wt.%, electron-microprobe data) is: Mn 6.29, Fe 0.02, Cu 0.02, Ag 0.01, Hg 5.42, Tl 26.05, Pb 5.84, As 3.39, Sb 30.89, S 21.87, Se 0.01, total 99.81. The empirical formula, calculated on the basis of 90 atoms pfu, is: Mn8.06Tl8.00(Hg1.90Fe0.03Cu0.02Ag0.01)Σ1.96(Sb17.85As3.18Pb1.98Tl0.97)Σ23.98(S48.00Se0.01)Σ48.01. Tsygankoite is monoclinic, space group C2/m, a = 21.362(4) Å, b = 3.8579(10) Å, c = 27.135(4) Å, β= 106.944(14)°, V = 2139.19(17) Å3 and Z = 1. The five strongest diffraction peaks from X-ray powder pattern [listed as (d,Å(I)(hkl)] are: 3.587(100)(112), 3.353(70)(-114), 3.204(88)(405), 2.841(72)(-513) and 2.786(99)(-514). The crystal structure of tsygankoite was refined from single-crystal X-ray diffraction data to R = 0.0607 and consists of an alternation of two thick layer-like arrays, one based on PbS-archetype and second – on SnS-archetype. Tsygankoite has been approved by the IMA-CNMNC under the number 2017-088. It is named for Mikhail V. Tsyganko, mineral collector from Northern Urals, who collected the samples where the new mineral was discovered.

Legionella pneumophila RpoS (LpRpoS) is an alternative sigma factor of RNA polymerase (RNAP) essential for virulence and stress resistance. To investigate the mechanism of RpoS in the intracellular pathogen L. pneumophila, we determined the high-resolution crystal structure of the LpRpoS (residues 95-194) containing a partial region 1.2 and region 2. The structure of LpRpoS (residues 95-194) reveals that the conserved residues are critical for promoter melting, DNA and core RNAP binding. The differences in regulatory factor binding site between Escherichia coli RpoS and LpRpoS suggest that LpRpoS may employ a distinct mechanism to recruit alternative regulatory factors controlling transcription initiation.

Slow growth of calcite in confinement is abundant in Nature and man made materials. There is ample evidence that such confined growth may create forces that fracture solids. The thermodynamic limits are well known but since confined crystal growth is transport limited and difficult to control in experiment we have almost no information on the mechanisms or limits of these processes. We present a novel approach to in situ study of confined crystal growth using microfluidics for accurate control of the saturation state of the fluid and interferometric measurement of the topography of the growing confined crystal surface. We observe and explain the diffusion limited confined growth structures observed and can measure the crystal "floating" on a fluid film of 10-40~nm thickness due to the disjoining pressure. We find that there are two end member behaviours: smooth or intermittent growth in the contact region, the latter being faster than the former.

Growing crystals of nickel niobate (NiNb2O6), we noticed that changing growth conditions allowed our material to enter different areas of the phase diagram. In particular, we found that excess material accumulated within and above the liquid zone. Analysis showed that this was an unincorporated constituent. Changing the ratio of the constituent oxides - an excess of ~4% of either NiO or Nb2O5 gave us the opportunity to investigate changes in zone stability, melting temperature and quality of the resulting crystal. We found that a small excess of nickel oxide decreases the melting temperature significantly, and created the best pseudo-rutile NiNb2O6 crystal studied, while higher amounts of niobium oxide allowed us to stabilize the NiNb2O6 columbite phase. This research reinforces the idea that self-flux as a travelling solvent can significantly impact crystal growth parameters and quality.

The chiral optical Tamm state (COTS) is a special localized state at the interface of a handedness-preserving mirror and a structurally chiral medium such as a cholesteric liquid crystal or a chiral sculptured thin film. The spectral behavior of COTS, observed as reflection resonances, is described by the temporal coupled-mode theory. Mode coupling is different for two circular light polarizations because COTS has a helix structure replicating that of the cholesteric. The mode coupling for co-handed circularly polarized light exponentially attenuates with the cholesteric layer thickness since the COTS frequency falls into the stop band. Cross-handed circularly polarized light freely goes through the cholesteric layer and can excite COTS when reflected from the handedness-preserving mirror. The coupling in this case is proportional to anisotropy of the cholesteric and theoretically it is only anisotropy of magnetic permittivity that can ultimately cancel this coupling. These two couplings being equal results in a polarization crossover (the Kopp--Genack effect) for which a linear polarization is optimal to excite COTS. The corresponding cholesteric thickness and scattering matrix for COTS are generally described by simple expressions.

The phosphogypsum (PG) pile of solid waste is of immense proportions and poses a grave threat to the ecological environment, with its reserves steadily increasing year after year. The urgent need for large-scale consumption and high-quality utilization of PG in industrial production has become apparent. The present study provides a comprehensive analysis of the correlation be-tween the macroscopic mechanical properties and microstructure of PG, elucidating the crystal morphology characteristics in different phases and outlining the crystallization preparation pro-cess. By integrating the physical and chemical properties of diverse PG phases with the intricacies associated with its preparation process, it is imperative to explore avenues for its high-value utili-zation, investigate possibilities for industrial-scale production, and analyze and predict the appli-cation trends and developmental directions in comprehensive PG utilization. These endeavors hold immense significance in guiding the realization of resource utilization potential inherent in PG.

A new copper(I) complex, [Cu2(L)2dppm](PF6)2 (1) [L = 3-(2-Pyridyl)-5,6-diphenyl-1,2,4-triazine and dppm: Bis(diphenylphosphino)methane] was prepared and characterized by IR, 1H-NMR, 31P-NMR spectroscopy, elemental and thermogravimetric analysis, and single-crystal X-ray diffraction technique. Complex 1 is a dinuclear compound, showing that L and dppm act as tridentate and bidentate chelating ligands, respectively. The two Cu(I) atoms exhibit a distorted tetrahedral coordination sphere embedded in N3P environments. The supramolecular interactions in the solid-state structure are characterized by C−H···N, C−H···F, C-H···π and π···π intermolecular interactions that were analyzed by inspection of the Hirshfeld surface and fingerprint plots. Additionally, the complex was studied experimentally in solution by UV–Vis spectroscopy and cyclic voltammetry; also, theoretical studies with Time-Dependent Density Functional Theory (TD-DFT) were performed. Moreover, the optical and electrochemical properties have been studied, focusing on the band gap. Compound 1 has been used as a co-sensitizer in a dye-sensitized solar cell, showing good activity.

In this paper, a sensitivity sensor of dual-core photonic crystal fiber (DC-PCF) filled with magnetic liquid is introduced and investigated by the finite element method (FEM). To regulate the energy coupling involving the two cores, the magnetic fluid is filled into the pore between the two cores. To adjust the coupling between the supermodes in the DC-PCF, the refractive index of the magnetic fluid-filled air hole may change due to the external magnetic field. This specifically created a magnetic fluid-filled DC-PCF, the magnetic fluid-filled hole is not used as the core for energy transmission, thus avoiding transmission loss. The dip wavelength and the magnetic field displayed an excellent linear connection between 80 and 260 Oe, depending on the numerical data. The detection sensitivity of the magnetic field reached 515.75 pm/Oe at a short fiber length of 482 m. The designed magnetic fluid-filled DC-PCF has high sensitivity and small volume and has great application prospects in medical and industrial field magnetic field detection.

2,7-bis(pyridin-4-ylethynyl)-9H-carbazole (1) was synthesized by reacting 4-ethynylpyridine hydrochloride with 2,7-dibromo-9H-carbazole. The full characterization of compound 1 is presented, and the crystal structure of its monohydrate co-crystal was determined by single-crystal XRD analysis.

Quartz Crystal Microbalance (QCM) is a well-known method to measure the mass of ligands bound to receptor-covered surfaces in various fields, ranging from materials science to biology. Actin molecule is essential in various cellular processes through its function of monomer-to-filament polymerization, forming a double-stranded filament with a 75 nm pitch. In this study, QCM was applied to measure the physical properties of actin, finding that the frequency shifted negatively when monomeric actin bound to the QCM surface, whereas the frequency shifted positively when filaments bound. Using fluorescence light microscopic observations, we have examined whether negative and positive frequency shifts originated from their length. In order to control this process, a severing protein, fragmin was used to change the length of actin filament. When the average length of filaments shortened, the magnitude of positive shift decreased in a concentration-dependent manner. However, shorter filaments showed a negative frequency shift depending on their concentration, showing that the weight derived from the loaded concentration and the function derived from actin polymerization dynamics are detectable. Interestingly, the transition from positive to negative occurred when the average length of actin was ~33 nm, or approximately equal to the half-pitch of filaments. Thus, actin filaments can serve as an excellent standard to measure the mechanical properties of biopolymers. Our results show that the QCM sensor could be both a "weight" and a "function" sensor of biomolecules in vitro.

In contemporary science and technology, photonic sensors are essential. They may be made to be extremely resistant to some physical parameters while also being extremely sensitive to other physical variables. Most photonic sensors may be incorporated on chips and operate with CMOS technology, making them suitable for use as extremely sensitive, compact, and affordable sensors. Photonic sensors can detect electromagnetic (EM) wave changes and convert them into an electric signal due to the photoelectric effect. Depending on the requirements, scientists have found ways to develop photonic sensors based on several interesting platforms. In this work, we extensively reviewed the most generally utilized photonic sensors for detecting vital environmental parameters and personal healthcare. These sensing systems include optical waveguides, optical fibers, plasmonics, metasurfaces, and photonic crystals. Various aspects of light are used to investigate photonic sensors' transmission or reflection spectra. In general, resonant cavity or grating-based sensor configurations that work on wavelength interrogation methods are preferred, so these sensor types are mostly presented. We believe this paper will provide insight into the novel types of available photonic sensors.

It is at the chemistry-biology interface that this work that we have carried out takes place. Indeed, the expected goal is to develop simple molecules, capable of activating the catalytic action of certain metalloenzymes such as tyrosinase. The official name of an enzyme includes the type of reaction catalyzed, the name of the substrates involved. In this work, we carried out the study of the catalytic activity of the complexes of organotin carboxylates synthesized vis-à-vis the oxidation of 3,5-di-tert-butylcatecchol. The results obtained show that the various complexes exhibit good catalytic activity for the oxidation of 3,5-di-tert-butylcatecchol under mild conditions. The complexes that showed good catalytic activity are the compounds C1 and C2.

Native reactive electrophile species (RES) are long-recognized regulators of pathophysiology; yet, knowledge surrounding how RES regulate context-specific biology remains limited. The latest technological advances in profiling and precision decoding of RES sensing and signaling have begun to bring about improved understanding of localized RES regulatory paradigms. However, studies in purified systems—prerequisites for gaining structure/function insights—prove challenging. We here introduce emerging chemical biology tools available to probe RES signaling, and the new knowledge that these tools have brought to the field. We next discuss existing structural data of RES-sensor proteins complexed with electrophilic metabolites or small molecule drugs (limited to < 300 Da), including challenges faced in acquiring homogenous RES-bound proteins. We further offer considerations that could promote enhanced understanding of RES regulation derived from three-dimensional structures of RES-modified proteins.

Current generation witnesses a huge interest in optical waveguide due to their salient feature such as low cost, immune to electromagnetic interference, easy to multiplex, compact size, etc. These features of the optical fibers makes it an useful tool for various sensing applications including medicine, automotive, biotechnology, food quality control, aerospace, physical and chemical monitoring etc. Among all the reported application, the device has been widely exploited to measure the physical and chemical variation in surrounding environment. Optical fiber based temperature sensor plays a crucial role in this decade to detect high fever and tackle COVID like pandemic. Recognizing the major developments in the field of the optical fibers, this article aims to provide recent progress in temperature sensor utilizing several sensing configuration including standard fiber, photonic crystal fiber, and Bragg grating fibers. Additionally, the article also highlights the advantages, limitations, and future possibilities in this area.

Two mononuclear Ru(III) complexes of formula trans-[RuCl4(Hgua)(dmso)]·2H2O (1) and trans-[RuCl4(Hgua)(gua)]·3H2O (2) [Hgua = protonated guanine (gua), dmso = dimethyl sulfoxide] have been synthesized and characterized magnetostructurally. Compounds 1 and 2 crystallize in the monoclinic system with space groups P21/n and Pc, respectively. Each Ru(III) ion in 1 and 2 is six-coordinate and bonded to four chloride ions and one (1) or two (2) nitrogen atoms from guanine molecules and one sulfur atom (1) of a dmso solvent molecule, generating quasi regular octahedral geometries in both cases. In their crystal packing, the Ru(III) complexes are self-assembled mainly through an extended network of N-H⋯Cl hydrogen bonds and π⋯Cl type intermolecular interactions, forming novel supramolecular structures based on this paramagnetic 4d metal ion. Variable-temperature dc magnetic susceptibility measurements performed on microcrystalline samples of 1 and 2 show a different magnetic behavior. While 1 is a ferromagnetic compound at low temperature, 2 exhibits a behavior typical of noninteracting mononuclear Ru(III) complexes with S = 1/2. Ac magnetic susceptibility measurements reveal slow relaxation of the magnetization in the presence of external dc fields only for 2, hence indicating the occurrence of field-induced single-ion magnet (SIM) phenomenon in this mononuclear guanine-based Ru(III) complex.

β-Ga2O3 crystal have attracted great attentions in the fields of photonics and photoelectronics because of its ultra wide-band gap and high thermal conductivity. Here, pure β-Ga2O3 crystal was successfully grown by optical floating zone (OFZ) method, and used as saturable absorbers to realize a passively Q-switched all-solid-state 1μm laser for the first time. By placing the as-grown β-Ga2O3 crystal into the resonator of Nd:GYAP solid-state laser, a Q-switched pulses at the center wavelength of 1080.4 nm are generated under a output coupling of 10%. The maximum output power is 191.5 mW while the shortest pulse width is 606.54 ns, and the maximum repetition frequency is 344.06 kHz. The maximum pulse energy and peak power are 0.567 μJ and 0.93 W, respectively. Our experimental results show that β-Ga2O3 crystal has great potential in the development of all-solid-state 1μm pulsed laser.

Herein, we offer a numerical study on the devising of a unique 2D-heterostructure Photonic crystal (PC) that can split two orthogonally polarized light waves. The analysis is performed via a two-dimensional finite element method (2D-FEM) by utilizing COMSOL Multiphysics software. The device consists of two discrete designs of PC formation. The first PC formation is optimized so that it permits both TE and TM-polarization of light to transmit through it. Whereas the second PC formation possesses a Photonic Bandgap (PBG) only for TE-polarized light. These two formations are combined at an angle of 45 degrees, resulting in a reflection of self-collimated TE-polarized light at an angle of 90 degrees owing to the PBG present in the second PC formation. While permitting the self-collimated TM-polarized light wave to travel uninterrupted. The proposed device has a small footprint of ~10.5 μm2 offering low transmission loss and high polarization extinction ratio which makes it an ideal candidate to be employed as an on-chip polarization division multiplexing system.

Based on the sensitive sum frequency generation cross-correlation frequency-resolved optical gating (SFG-XFROG) measurement setup, besides the pulse broadening, blue shift, red shift and obvious pulse acceleration, we observed the soliton evolution when the low energy soliton pulse with wavelength of 1555nm transmit through the Si photonic crystal waveguide. The measurements were nicely matched with the simulation results, which are achieved with an optimized nonlinear Schrödinger equation (NLSE) modeling. The effects of various parameters of the silicon photonic crystal waveguides and the incident pulses on the pulse transmission were also analyzed, including the nonlinear effects and dispersion such as the self-phase modulation (SPM), self-steepening (SS) and intra-pulse Raman scattering(IRS). The results help us understand further the ultra-fast nonlinear dynamics of soliton in silicon-based waveguides, and even open a novel way for soliton-based functional elements in CMOS-compatible platforms.

Research on piezo-composite actuators has been actively conducted over the past two decades as a response to strong demand for light, compact actuators to replace electro-magnetic motor actuators in micro robots, small flying drones, and compact missile systems. Layered piezo-composite unimorph actuators have been studied to provide active vibration control of thin-walled aerospace structures, control the shapes of aircraft wing airfoils, and control the fins of small missiles, because they require less space and provide better frequency responses than conventional electro-magnetic motor actuator systems. However, based on the limited actuation strains of conventional piezo-composite unimorph actuators with poly-crystalline piezoelectric ceramic layers, they have not been implemented effectively as actuators for small aerospace vehicles. In this study, a lightweight piezo-composite unimorph actuator (LIPCA-S2) was manufactured and analyzed to predict its flexural actuation displacement. It was found that the actuated tip displacement of a piezo-composite cantilever could be predicted accurately using the proposed prediction model based on the nonlinear properties of the piezoelectric strain coefficient and elastic modulus of a piezoelectric single crystal.

A powder synthesis of PbMoO₄ from ancient lead (Pb) and deeply purified commercial MoO₃ powders was performed using a wet chemistry technique to achieve the low radioactivity scintillator for neutrinoless double beta decay search in ¹⁰⁰Mo. The synthesized powders were used to grow single crystals of PbMoO₄ by a Czochralski technique in Ar environment. The luminescence and scintillation properties were measured with excitations using UV, X- and γ-rays in temperature range of 10-300 K. Annealing of the grown PMO crystal in air atmosphere enhanced the scintillation light yield by ~3 orders of magnitude compared to that measured before annealing. The scintillation light yield of grown PMO crystal at 10 K is found to be 127% to that of a reference PMO crystal under 662 keV γ-rays excitation from a ¹³⁷Cs source. The background measurement of the grown crystal performed at 50 K shows negligible activity from ²¹⁰Pb compared to that of reference PMO crystal. These preliminary performances show that the PMO crystal grown from ancient Pb and deeply purified MoO₃ powders has the great potential to be used as cryogenic scintillator for the neutrinoless double beta decay search in ¹⁰⁰Mo.

One ambitious objective of Integrated Computational Materials Engineering (ICME) is to shorten the materials development cycle by using computational materials simulation techniques at different length scales. In this regard, the most important aspects are the prediction of the microstructural evolution during material processing and the understanding of the contributions of microstructural features to the mechanical response of the materials. One possible solution to such a challenge is to apply the Phase Field (PF) method because it can predict the microstructural evolution under the influence of different internal or external stimuli, including deformation. To accomplish this, it is necessary to take into account plasticity or, specifically, non-homogeneous plastic deformation, which is particularly important for investigating the size effects in materials emerging at the micron length scale. In this work, we present quasi-2D simulations of plastic deformation in a face centred cubic system in a finite strain formulation. Our model consists of dislocation-based strain gradient crystal plasticity implemented into a PF code. We apply this model to study the influence of grain size on the mechanical behavior of polycrystals, which includes dislocation storage and annihilation. Furthermore, the initial state of the material before deformation is also considered. The results show that a dislocation-based strain gradient crystal plasticity model can capture the Hall-Petch effect in many aspects. The model reproduced the correct functional dependence of the flow stress of the polycrystal on grain size without assigning any special properties to the grain boundaries. However, the predicted Hall-Petch coefficients are significantly smaller than those found typically in experiments. In any case, we found a good qualitative agreement between our findings and experimental results.

In a depolarizing instrument, such as a broadband imaging spectrometer, the depolarizers are placed on the system for stabilization the optical signal. They are also used to reduce measurements offsets due to strong polarization dependence, which produce drastic deterioration of the signal to noise ratio. Dynamic depolarizer with a controllable degree of polarization is also required to study the effect of noise on quantum information. The article described a new instrument for characterization the variable depolarizer with features which make it different from a polarimetric system. The analysing system based on the simple structural design and has good stability for real-time measurement. A practical application of the described interferometer system for variable depolarizer characterization is also presented.

Bio-based glass-forming materials are now considered for thermal energy storage in building applications. Among them, Xylitol appears as a biosourced seasonal thermal energy storage material with high potential. It has a high energy density, a high and stable undercooling allowing storing solar energy at ambient temperature thus, reducing thermal losses and the risk of spontaneous nucleation (i.e., the risk of losing the stored energy). Generally when the energy is needed, the discharge triggering of the storage system is very difficult as well as reaching a sufficient power delivery. Both are indeed the mains locks for the use of pure Xylitol in seasonal energy storage. Different techniques have been hence considered to crystallize highly undercooled Xylitol. Nucleation triggering of highly undercooled pure Xylitol by using an air lift reactor has been proven here. This method should allow reaching performances matching with building applications (i.e., at medium temperatures, below 100 °C). The advantages of this technique compared to other existing techniques to activate the crystallization are discussed. The mechanisms triggering the nucleation are investigated. The air bubble generation, transportation of nucleation sites and subsequent crystallization are discussed to improve the air injection operating conditions.

A series of Cu(II)-thiocyanato complexes derived from sterically hindered N-donors diamines were synthesized and characterized: catena-[Cu(Me₃en)(μ-NCS)(NCS)] (1), catena-[Cu(NEt₂Meen)(μ-NCS)(NCS)] (2), catena-[Cu(N,N,2,2-Me₄pn)(μ-NCS)(NCS)] (3), the dimeric: [Cu₂(N,N′-isp₂en)₂(μ-NCS)₂(NCS)₂] (4) and the monomeric complex [Cu(N,N′-t-Bu₂en)(NCS)₂] (5), where Me₃en = N,N,N′-Trimethylethylenediamine, NEt₂Meen = N,N-diethyl-N′-methylethylenediamine, N,N,2,2-Me₄pn = N,N,2,2-tetramethylpropylenediamine, N,N′-isp₂en = N,N′-diisopropylethylenediamine and N,N′-t-Bu₂en = N,N′-di(tert-butyl)ethylenediamine. The complexes were characterized by elemental microanalyse, IR and UV-Vis spectroscopy and single crystal X-ray crystallography. Density Functional Theory was used to evaluate the role of steric effects in compounds 4 and 5 and how this may affect the adaption of a specific geometry, NCS-bonding mode and the dimensionality of the resulting complex.

The spectral properties of a one-dimensional photonic crystal bounded by a resonant absorbing nanocomposite layer with the near-zero permittivity have been studied. The problem of calculating the transmittance, reflectance, and absorptance spectra of such structures at the normal and oblique incidence of light has been solved. It is shown that, depending on the permittivity sign near zero, the nanocomposite is characterized by either metallic or dielectric properties. For the first time, the possibility of simultaneous formation of the Tamm plasmon polariton at the photonic crystal/metallic nanocomposite interface and the localized state similar to the defect mode with the field intensity maximum inside the dielectric nanocomposite layer is demonstrated. Specific features of field localization at the Tamm plasmon polariton and defect mode frequencies are analyzed.

Nickel nitrate diammine, Ni(NH₃)₂(NO₃)₂, can be synthesised from the thermal decomposition of the nickel nitrate hexammine, Ni[(NH₃)₆](NO₃)₂. The hexammine decomposes in 2 distinct steps; the first releases 4 equivalents of ammonia while the second involves the release of NO_x, N₂ and H₂O to yield NiO. The intermediate diammine compound can be isolated following the first deammoniation step or synthesised as a single phase from the hexammine under vacuum. Powder X-ray diffraction (PXD) experiments have allowed the structure of Ni(NH₃)₂(NO₃)₂ to be solved for the first time. The compound crystallises in orthorhombic space group Pca2₁ (a = 11.0628 (5) Å, b = 6.0454 (3) Å, c = 9.3526 (4) Å; Z = 4) and contains 11 non-hydrogen atoms in the asymmetric unit. Fourier Transform Infrared (FTIR) spectroscopy demonstrates that the bonding in the ammine is consistent with the structure determined by PXD.

In this article we review the advances that have been made on the understanding of the high-pressure structural, vibrational, and electronic properties of wolframite-type oxides since the first works in the early 1990s. Mainly tungstates, which are the best known wolframites, but also tantalates and niobates, with an isomorphic ambient-pressure wolframite structure, have been included in this review. Apart from estimating the bulk moduli of all known wolframites; the cation-oxygen bond distances and their change with pressure have been correlated with their compressibility. The composition variations of all wolframites have been employed to understand their different structural phase transitions to post-wolframite structures as a response to high pressure. The number of Raman modes and band gap energy changes have been also analyzed in the basis of these compositional differences. The reviewed results are relevant for both fundamental science and for the development of wolframites as scintillating detectors. The possible next research venues of wolframites have also been evaluated.

Two novel inorganic–organic hybrid supramolecular assemblies, namely, (4-HNA)(18-crown-6)(HSO₄) (1) and (4-HNA)₂(18-crown-6)₂(PF₆)₂(CH₃OH) (2) (4-HNA = 4-nitroanilinium), were synthesized and characterized by infrared spectroscopy, single X-ray diffraction, differential scanning calorimetry (DSC), and temperature-dependent dielectric measurements. The two compounds underwent reversible phase transitions at about 255 K and 265 K, respectively. These phase transitions were revealed and confirmed by the thermal anomalies in DSC measurements and abrupt dielectric anomalies during heating. The phase transition may have originated from the [(4-HNA)(18-crown-6)]⁺ supramolecular cation. The inorganic anions tuned the crystal packings and thus influenced the phase-transition points and types. The variable-temperature X-ray diffraction data for crystal 1 revealed the occurrence of a phase transition in the high-temperature phase with the space group of P2₁/c and in the low-temperature phase with the space group of P2₁/n. Crystal 2 exhibited the same space group P2₁/c at different temperatures. The results indicated that crystals 1 and 2 both underwent an iso-structural phase transition.

A single-crystal of ytterbium-doped “mixed” yttrium-lutetium aluminium garnet with a stoichiometric composition of (Y0.601Lu0.233Yb0.166)3Al5O12 was grown by the Czochralski method and its structure, vibronic, spectroscopic and laser properties were studied. The stimulated-emission cross-section for Yb3+ ions was maximized to 2.53×10-20 cm2 at 1031 nm, the emission bandwidth is ~8 nm and the reabsorption-free luminescence lifetime of the 2F5/2 state is 1.063 ms. Pumped at 941 nm, the Yb-laser generated a maximum output power of 1.04 W at 1.03 and 1.05 μm with a high slope efficiency of 76.4% and a laser threshold of 76 mW. A continuous wavelength tuning over a range of 51.6 nm (1026.4 - 1078.0 nm) was also achieved. Power scaling is achieved using a 969 nm-diode pumped microchip cavity. A maximum output power of ~9 W is obtained at 1.05 μm with a slope efficiency of 76% and with an almost circular laser beam profile.

TmMgB5O10 spontaneous crystals were synthesized via flux-growth technique from a K2Mo3O10-based solvent. The crystal structure of the compound was solved and refined within the space group P21/n. The first principles calculations of the electronic structure reveal that TmMg-pentaborate is an insulator with an indirect energy band gap of approximately 6.37 eV. Differential scanning calorimetry measurements and powder X-ray diffraction studies of heat-treated solids show that TmMgB5O10 is an incongruent melting compound. A characteristic band of Tm3+ cation corresponding to the 3H6 → 1D2 transition is observed in the photoluminescence excitation spectra of TmMg-borate. The as-obtained crystals exhibit intense blue emission with the emission peaks centered at 455, 479, 667 and 753 nm. The most intensive band corresponds to the 1D2 3F4 transition.

The study of photonic crystals has emerged as an attractive area of research in nanoscience in the last years. In this work we study the properties of a two-dimensional photonic crystal composed of dielectric rods. The unit cell of the system is composed of six rods organized on the sites of a C6 triangular lattice. We induce a topological phase by introducing an angular perturbation ϕ in the pristine system. The topology of the system is then determined by using the so-called k.p perturbed model. Our results show that the system presents a topological and a trivial phases, depending on the sign of the angular perturbation ϕ. The topological character of the system is probed by evaluating the electromagnetic energy density and analyzing its distribution in the real space, in particular on the maximal Wyckoff points. We also find two edge modes at the interface between the trivial and topological photonic crystals, which present a pseudospin topological behavior. By applying the Bulk-Edge correspondence, we study the pseudospin edge modes and conclude that they are robust against defects, disorder and reflection. Moreover, the localization of the edge modes leads to the confinement of light and the interface behaves as a waveguide for the propagation of electromagnetic waves. Finally, we show that the two edge modes present energy flux propagating in opposite directions, which is the photonic analogue of the quantum spin Hall effect.

We present a theoretical modeling of a cylindrical tunable liquid crystal lens based on the modulation of the anchoring energy. This latter can be easily obtained by means of photoaligning techniques. The liquid crystal cell we propose exhibits strong anchoring at the top substrate and an anchoring energy with parabolic profile at the bottom substrate. The model describes the dependence of the focal length on the applied voltage and presents a theoretical study of lens aberrations. The results obtained are of general relevance and can be used to optimize the performances of every kind of liquid crystal lens with parabolic profile.

This study aims to theoretically address the design and analysis of an efficient pressure sensor designed by using a polymer-based defective 1D annular photonic crystal (APC). The 1D APC comprises an alternate arrangement of Si and SiO2 in a cylindrical fashion, incorporating a central defect layer. The investigation of the reflectance characteristics of the proposed structure is conducted by separately considering the polystyrene (PS) and the polymethyl methacrylate (PMMA) polymer materials as the defect layer. The pressure-sensitive refractive index of the polymers and the constituent materials of the APC plays a vital role in envisaging the pressure-sensing application. The cornerstone of this study is represented by the shift analysis in the wavelength of the defect mode inside the band gap using different applied pressures by employing the modified transfer matrix method (MTMM). Various geometrical parameters like the defect polymer layer’s thickness and the APC period were carefully optimized to achieve higher sensing performance. The proposed design demonstrated a remarkable pressure sensitivity and FoM of 51.29 nm/GPa and 301.7 GPa-1, respectively, which is considerably high in the current research scenario. It is believed that the proposed structure can be an apt candidate as an innovative high-performance pressure sensor, and it can play a key role in photonic integrated circuits.

Single-Molecule Magnets (SMMs) have attracted much interest because of their spin properties and potential technological applications. Besides, a great effort has been devoted to their functionalization, which is made with functional groups convenient to connect suitable SMMs to junction devices or to perform their grafting on surfaces of different substrates. We have synthesized and characterized two lipoic acid-functionalized and oxime-based MnIII compounds, of formula [Mn6(μ3-O)2(H2N-sao)6(lip)2(MeOH)6][Mn6(μ3-O)2(H2N-sao)6(cnph)2(MeOH)6]}·10MeOH (1) and [Mn6(μ3-O)2(H2N-sao)6(lip)2(EtOH)6]·EtOH·2H2O (2) [H2N-saoH2 = salicylamidoxime, lip = lipoate anion, cnph = 2-cyanophenolate anion]. 1 crystallizes in the triclinic system with space group Pī and 2 crystallizes in the monoclinic system with space group C2/c. In their crystal packing, adjacent Mn6 complexes are connected through non-coordinating solvent molecules, which are H-bonded to N atoms of –NH2 groups of salicylamidoxime ligand. In addition, Hirshfeld surfaces of 1 and 2 were calculated to study the variety of intermolecular interactions and different level of importance that take place in their crystal lattice, this type of computed study being the first time performed on Mn6 molecules. The study of the magnetic properties of 1 and 2 through dc magnetic susceptibility measurements reveals the coexistence of ferro- and antiferromagnetic exchange couplings between the Mn(III) metal ions in both compounds, the latter being the predominant magnetic interaction. A ground state spin value of S = 4 was obtained through isotropic simulations of the experimental magnetic susceptibility data for both 1 and 2. Ac magnetic susceptibility measurements show the occurrence of slow relaxation of the magnetization in 1 and 2, which indicate that SMM behavior take place in both compounds.

Luminescent properties of epitaxial Cu2O thin films were studied in 10-300 K temperature range and compared with luminescent properties of Cu2O single crystals. Cu2O thin films were deposited epitaxially by the electrodeposition method on either Cu or Ag substrates at different processing parameters, which determined the epitaxial orientation relationships and encapsulated surface. Cu2O (100) and (111) single crystal samples were cut from a crystal rod grown by the floating zone method. Luminescence spectra of thin films contain the same emission bands as single crystals around 720, 810 and 910 nm, characterizing VO2+, VO+ and VCu defects, correspondingly. Additional emission bands, whose origin is under discussion, are observed around 650-680 nm, while the exciton features are negligibly small. The relative mutual contribution of the emission bands varies depending on the particular thin film sample. Existence of the domains of crystallites with different orientation determines the polarization of luminescence. PL of both Cu2O thin films and single crystals is characterized with negative thermal quenching in the low temperature region, the reason of this phenomenon is discussed.

We evaluated hexadecyltrimethylammonium bromide (HTAB) for use in radio frequency (RF) applications in which liquid crystals (LCs) are used in layered structures that have various cell gap conditions. HTAB is a surfactant that can self-align vertically on the surface of indium tin oxide (ITO) substrates, and can induce homeotropic alignment of the LCs. For implementing RF devices with HTAB and LCs, we should consider limitations caused by the design conditions which are different from conventional liquid crystal displays such as cell gap. We quantified the concentration of HTAB ([HTAB]) that is necessary to form and maintain a sufficiently dense vertical alignment of 5CB (4-Cyano-4'-pentylbiphenyl). The required [HTAB] for full-homeotropic alignment was proportional to the cell gap until it was too large to support the transfer of the surface alignment to the LC, due to the weak anchoring nature of HTAB. We also showed the phase-change characteristic of the LC mixture depended on [HTAB] for the design of RF devices driven by light or heat. This work may help to guide the development of new approaches to designing efficient RF devices that use LCs.

The paramagnetic gadolinium(III) ion is used as contrast agent in magnetic resonance (MR) imaging to improve the lesion detection and characterization. It generates a signal by changing the relaxivity of protons from associated water molecules and creates a clearer physical distinction between the molecule and the surrounding tissues. New gadolinium-based contrast agents displaying larger relaxivity values and specifically targeted might provide higher resolution and better functional images. We have synthesized the gadolinium(III) complex of formula [Gd(thy)2(H2O)6](ClO4)3·2H2O (1) [thy = 5-methyl-1H-pyrimidine-2,4-dione or thymine], which is the first reported compound based on gadolinium and thymine nucleobase. 1 has been characterized through vis-IR, SEM-EDAX and single-crystal X-ray diffraction techniques, and its magnetic and relaxometric properties have been investigated by means of SQUID magnetometer and MR imaging phantom studies, respectively. On the basis of its high relaxivity values, this gadolinium(III) complex can be considered a suitable candidate for contrast enhanced magnetic resonance imaging.

In the application of classical nucleation theory (CNT) and all other theoretical models of crystallization of liquids and glasses it is always assumed that nucleation proceeds only after the supercooled liquid or the glass have completed structural relaxation processes towards the metastable equilibrium state. Only employing such assumption, the thermodynamic driving force of crystallization and the surface tension can be determined in the way it is commonly performed. The present paper is devoted to the theoretical treatment of a different situation when nucleation proceeds concomitantly with structural relaxation. To treat the nucleation kinetics theoretically for such cases, we need adequate expressions for the thermodynamic driving force and the surface tension accounting for the contributions caused by the deviation of the supercooled liquid from metastable equilibrium. In the present paper, such relations are derived. They are expressed via deviations of structural order parameters from their equilibrium values. Relaxation processes result in changes of the structural order parameters with time. As a consequence, the thermodynamic driving force and surface tension, and basic characteristics of crystal nucleation, such as the work of critical cluster formation and the steady-state nucleation rate, also become time-dependent. We show that this scenario may be realized in the vicinity and below the glass transition temperature, and it may occur only if diffusion (controlling nucleation) and viscosity (controlling the alpha-relaxation process) in the liquid decouple. Analytical estimates are illustrated and confirmed by numerical computations for a model system. The theory is successfully applied to the interpretation of experimental data. Several further consequences of this newly developed theoretical treatment are discussed in detail. In line with our previous investigations, we reconfirm that only when the characteristic times of structural relaxation are of similar order of magnitude or longer than the characteristic times of crystal nucleation, elastic stresses evolving in nucleation may significantly affect this process. Completing the analysis of elastic stress effects, for the first time expressions are derived for the dependence of the surface tension of critical crystallites on elastic stresses. As the result, a comprehensive theoretical description of crystal nucleation accounting appropriately for the effects of deviations of the liquid from the metastable states and of relaxation on crystal nucleation of glass-forming liquids, including the effect of simultaneous stress evolution and stress relaxation on nucleation, is now available. As one if its applications, this theoretical treatment provides a new tool for the explanation of the low-temperature anomaly in nucleation in silicate and polymer glasses (the so-called \breakdown" of CNT at temperatures below the temperature of the maximum steady-state nucleation rate). We show that this anomaly results from much more complex features of crystal nucleation in glasses caused by deviations from metastable equilibrium (resulting in changes of the thermodynamic driving force, the surface tension, and the work of critical cluster formation, in the necessity to account of structural relaxation and stress effects) than assumed so far.

We present a high-throughput nanoindentation study of in-situ bending effects on incipient plastic deformation behavior of polycrystalline and single-crystalline pure aluminum and pure copper at ultra-nano depths (<200nm). We find that hardness displays a statistically inverse dependence on in-plane stress for indentation depths smaller than 10nm, and the dependence disappears for larger indentation depths. In addition, plastic noise in the nanoindentation force and displacement displays statistically robust noise features, independently of applied stresses. Our experimental results suggest the existence of a regime in FCC crystals where ultra-nano hardness is sensitive to residual applied stresses, but plasticity pop-in noise is insensitive to it.

Synthesis and characterization of anhydrous LiZn(IO₃)₃ powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by scanning electron microscopy and energy dispersive X-ray measurements. The synthesized powders exhibit a needle-like morphology after annealing at 400°C. A crystal structure for the synthesized compound has been proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and beta = 120.93(4)º. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected and the vibrations associated to the different modes discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO₃)₃, the characteristics of its infrared absorption spectrum, and the observed second harmonic generation suggest a promising infrared non-linear optical material.