The reaction between 5-acetylbarbituric acid and 4-dimethylthiosemicarbazide or 4-hexamethyleneiminyl thiosemicarbazide produces 5-acetylbarbituric-4-dimethylthiosemicarbazone (H2AcbDM) and 5-acetylbarbituric-4N-hexamethyleneiminyl thiosemicarbazone (H2Acbhexim). Eight new complexes with different cooper (II) salts have been prepared and characterized using elemental analysis, molar conductance, UV–vis, ESI-HRMS, FT-IR, magnetic moment, EPR and cyclic voltammetry. In addition, three-dimensional molecular structures of [Cu(HAcbDM)(H2O)2](NO3)·H2O (3a), [Cu(HAcbDM)(H2O)2]ClO4 (4), and [Cu(HAcbHexim)Cl] (6) were determined by single crystal X-ray crystallography, and was carried out an analysis of their supramolecular structure. The H-bonded assemblies were further studied energetically using DFT calculations, MEP surface and QTAIM analyses. In these complexes, the thiosemicarbazone coordinates to the metal ion in an ONS-tridentate manner, in the O-enolate/S-thione form. The electrochemical behavior of the thiosemicarbazones and their copper(II) complexes has been investigated at room temperature using the cyclic voltammetry technique in DMFA. The Cu(II)/Cu(I) redox system was found to be consistent with the quasi-reversible diffusion-controlled process.

Tellurium exhibits exceptional intrinsic electronic properties. However, investigations into the modulation of tellurium's electronic properties through physical modification are notably scarce. Here, we present a comprehensive study focused on the evolution of the electronic properties of tellurium crystal flakes under plasma irradiation treatment by employing conductive atomic force microscopy and Raman spectroscopy. The plasma-treated tellurium experienced a process of defect generation through lattice broken. Prior to the degradation of electronic transport performance due to plasma irradiation treatment, a remarkable observation emerged: in the low-energy region of hydrogen plasma-treated tellurium, a notable enhancement in conductivity was unexpectedly detected. The mechanism underlying this enhancement in electronic transport performance was thoroughly elucidated by comparing it with the electronic structure induced by argon plasma irradiation. This study not only fundamentally uncovers the effects of plasma irradiation on tellurium crystal flakes, but also unearths an unprecedented trend of enhanced electronic transport performance at low irradiation energies when utilizing hydrogen plasma. This abnormal trend bears significant implications for guiding the prospective application of tellurium-based 2D materials in the realm of electronic devices.

Research on titanium oxo complexes (TOCs) are usually focused on their structure and photocatalytic properties. Findings from these investigations spurred our interest in exploring also their potential biological activities. In this study, we focused on the synthesis and structure of a compound with the general formula [Ti8O2(OiPr)20(man)4] (1), which was isolated from the reaction mixture of titanium(IV) isopropoxide with mandelic acid (Hman) in a molar ratio of 4:1. The structure (1) was determined using single-crystal X-ray diffraction, while spectroscopic studies provided insights into its physicochemical properties. To assess the potential practical applications of (1), its microcrystals were incorporated into a polymethyl methacrylate (PMMA) matrix, yielding composite materials of the type PMMA + (1) (2 wt.%, 5 wt.%, 10 wt.%, and 20 wt.%). The next stage of our research involved the antimicrobial activity evaluation of the obtained materials. Investigations carried out demonstrated antimicrobial activity of pure (1) and its composites (PMMA + (1)) against both Gram-positive and Gram-negative strains. Furthermore, MTT tests conducted on the L929 murine fibroblast cell line confirmed the lack of cytotoxicity of these composites. Our study identified (1) as a promising antimicrobial agent, also for producing composite coatings.

Recently perovskite solar cells have been paying attention of researchers. This comes from their high efficiency and stability. In this work, the change of some Optical and Electrical Properties of BaxFe(1-x)TiO4 thin films due to the change of the nanocrystal spacing and size were studied. A simple theoretical model based on the string theory was utilized to explain some of these empirical relations. The empirical results obtained indicated that an increase in the efficiency of the nano solar cell requires the energy gap to be narrow. Decreasing the nanocrystal size and spacing caused the energy gap to become narrower. The energy gap decreases also upon increasing the absorption coefficient and decreasing the transmission. This also requires increasing the conductivity and the magnetic permeability. The increase of the nanocrystal spacing decreases the absorption coefficient, electrical conductivity, and magnetic permeability, while it causes the transmission to increase. All these changes are explained using a simple string model beside Newton's laws. The capability of the string theory to explain this Nano quantum behavior comes from the fact that the string theory, like quantum theory, recognizes both the particle and the wave nature of the Nano system.

: 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 technique was employed. Pre-crystallization was achieved by annealing the 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 dissolve the perovskite film. Subsequently, residual solvent was removed through spin coating. The mor-phological analysis of the perovskite film surface after recrystallization at temperatures 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 confirmed by the peaks observed in the X-ray diffraction patterns.

This work proposes a hollow-core photonic crystal fiber-based edible oil sensor in the terahertz (THz) range (e.g., 1.0THz ≤ f ≤ 3.0THz) and different sensing characteristics are numerically analyzed. The suggested sensor’s performance was assessed by means of COMSOL Multiphysics, a commercial program that uses the finite element approach. The computational results indicate that the relative sensitivity is 85.591%, 84.648%, 82.625%, 82.683%, and 79.161%, respectively, at f = 2.2 THz, for several types of sunflower oil, mustard oil, coconut oil, olive oil and palm oil; and the corresponding effective areas are 7.22×10-8 um2, 7.09×10-8 um2, 6.83×10-8 um2,7.09×10-8 um2, 6.5231 ×10-8 um2. In addition, the effective material loss for sunflower oil, muster oil, coconut oil, olive oil, and palm oil has been found to be 0.02561 cm-1, 0.027054 cm-1, 0.030322 cm-1, 0.028854 cm-1 ,0.035427cm-1 respectively. Moreover, the proposed sensor also has low confinement loss are 1.55×10-8 dB/m, 1.63×10-8 dB/m, 1.31×10-8 dB/m, 1.99×10-8 dB/m, 4.0345×10-8 dB/m.This proposed sensor can be fabricated using extrusion and 3D-printing technologies, and due to its augmented detecting capabilities, it can be a vital part of oil sensing devices implemented in real life such as industry fields.

If "quantization is an art" then it can be greatly rened by adopting cyclic time formalism. In past papers we have proven the effectiveness of a formulation of physics based on cyclic relativistic time. Now we can demonstrate in a general way, by using theorems of Geometric Quantization, that the Poisson brackets of intrinsically cyclic time dynamics directly imply the ordinary canonical commutation relations and the other Dirac's rules of canonical Quantum Mechanics. In other words, according to our result, canonical quantization is an implicit way of imposing intrinsically cyclic time dynamics without explicitly saying that time is a cyclic dimension.

A systematic study has been conducted on barbiturate complexes of all five alkali metals Li–Cs prepared from the metal carbonates or hydroxide in aqueous solution without other potential ligands present, varying the stoichiometric ratio of metal ion to barbituric acid (BAH). Eight polymeric compounds (two each for Na, K, and Rb and one each for Li and Cs) have been characterised by single-crystal X-ray diffraction. All contain some combination of barbiturate anion BA− (necessarily in a 1:1 ratio with the metal cation M+), barbituric acid, and water. All organic species and water molecules are coordinated to the metal centres via oxygen atoms as either terminal or bridging ligands. Coordination numbers range from 4 (for the Li complex) to 8 (for the Cs complex). Extensive hydrogen bonding plays a significant role in all the crystal structures, almost all of which include pairs of N–H…O hydrogen bonds linking BA− and/or BAH components into ribbons extending in one dimension. Factors influencing the structure adopted by each compound include cation size and reaction stoichiometry as well as hydrogen bonding.

Reactions of Co(OAc)24H2O, N‚N'-bis(3-pyridylmethyl)oxalamide (L) and 4,4’-sulfonyldibenzoic acid (H2SDA) afforded four coordination polymers with the same mixed ligands, {[Co(L)(SDA)(H2O)2]·H2O·CH3OH}n, 1, {[Co(L)0.5(SDA)]·2H2O·0.5L}n, 2, {[Co(L)1.5(SDA)(H2O)]·H2O}n, 3, and {[Co2(L)1.5(SDA)2(H2O)2]·4H2O}n, 4, which have been structurally characterized by using single crystal X-ray crystallography. Complexes 1 – 4 are 2D layers, revealing the topologies of sql, 2,6L1, (4,4)Ia and 6L12, respectively, and demonstrating that the metal to ligand ratio, solvent system and reaction temperature are important in determining the structural diversity. Immersion of these complexes into various solvents show that the structural types govern the chemical stabilities of 1 – 4. Reversible structural transformation can be shown for complexes 1 and 2 upon solvent removal and adsorption, while those of 3 and 4 are irreversible.

In this review, we summarize recent progress in crystal growth and understanding the influence of crystal structure on the superconductivity in pure and Pb-doped Bi2Sr2CuOy (Bi-2201) materials belonging to the overdoped region of high temperature cuprate superconductors. The crystal growth of Bi-2201 superconductors faces challenges due to intricate materials chemistry and lack of knowledge of corresponding phase diagrams. Historically, a crucible-free floating zone method has emerged as the most promising growth approach for these materials, resulting in high-quality single crystals. This review outlines the described in the literature and the authors' synthesis endeavors, encompassing Pb-doped Bi-2201 crystals, detailed structural characterization of as-grown and post-growth annealed samples, and highlights optimal growth conditions that yield large-size, single-phase, and compositionally homogeneous Bi-2201 single crystals.

This work is concerned with studying the change of some Optical and Electrical Properties of Ba_xFe_(1-x)TiO₄ thin films due to the change of the nano crystal size. Simple theoretical explanation based on the string theory was developed. The empirical results obtained indicated that the absorption coefficient, electrical conductivity, and the magnetic permeability increase upon decreasing the nano crystal size. However, the transmission coefficient, and the refractive index increase upon increasing the nano crystal size. All these changes are explained using a simple string model with the aid of Newton's laws. The capability of the string theory to explain this nano quantum behavior comes from the fact that the string theory recognize both the particle and the wave nature of the nano system. This is similar of course to the quantum approach which is based mainly on the dual wave particle nature of atomic systems and entities.

Cancer is a devastating disease with female breast cancer becoming the leading cause of global cancer morbidity. Herein we report the design and synthesis of a sorafenib analog 1A and its base-promoted arranged compound 1A2. Their in vitro cytotoxicity and potencies in EFGR inhibition study revealed that compound 1A displayed good antiproliferative activity in MDA-MB-231 (breast) cells with an IC50 value of 16.18±1.42 μM. Crystallization 1A2 affored 1A2a as a solvate with dichloromethane which was explicitly confirmed by the single crystal X-ray diffraction analysis.

A survey of the trends in metal-ligand coordination and hydrogen bonding has been carried out on complexes of singly deprotonated cyanuric acid CY− and alkaline earth metals, synthesised from aqueous solution and characterised by X-ray crystallography. Involvement of cyanurate in the metal coordination increases from Mg through Ca and Sr to Ba relative to coordination by water, in parallel with the increasing ionic radius and coordination number. The incidence of bridging of metal centres by both water and cyanurate also increases in this series. The Mg complex contains hexaaqua-coordinated cations, uncoordinated CY− anions, and additional water molecules. Ca and Sr complexes feature polymeric chains of coordinated metal ions, the Ca complex with uncoordinated anions and the Sr complex with all potential ligands coordinated. The Ba complex has a two-dimensional coordination network. Extensive hydrogen bonding plays a key role in generating a three-dimensional network in all four structures. The competition between cyanurate and water for coordination to the alkaline earth metal cations, and that between coordination and hydrogen bonding propensities of the cyanurate anion, appear to be finely balanced, with the structural outcomes depending on the relative sizes and degrees of hardness of the four cations of the group.

A problem of efficacy of crystal growth methods for crystallization from solution or melt has been investigated. Axial vibrational control (AVC) technique was considered as a perspective method to manage both heat-mass transfer and chemical component composition of the melts in the case of crystallization of complex chemical compounds. Numerical modeling and the search for generalized dependencies made it possible to predict the AVC parameters that provide optimal heat and mass transfer modes for creating flat liquid-solid interfaces, as well as the component composition of dissociated melts of various chemical compounds – Ge, NaNO3, CdTe.

In the paper the experimental methodology for the single-crystal circular plate deformation measurement and subsequent procedure for mechanical properties quantitation are developed. The procedure is based on a new numerical-analytical solution of nonlinear boundary-value problem for finite deformations of a circular anisotropic plate. Using the developed method, a study of the deformation of single-crystal circular plates formed on the basis of a silicon-on-insulator structure was carried out. The values of residual stresses are determined and it is shown that the presence of these stresses increases the flexural rigidity of the plate in several times.

The poor solvent crystallization of carbapenem CS-023 has been performed at 25 °C. The following results have been obtained: 1) A solvate crystal Form A (5/2 Ethanol·1/2 H2O) is recovered from 80 v/v% ethanol solution, 2) Form A transforms to Form H (4H2O) by the solid-phase transition through the solvate-free polymorph, Form A-2, and Form A also transformed to Form C (1Ethanol·3H2O) by the solvent-mediated transformation. In the present study, we found that Form C also transforms to Form H by the solid-phase transition through the solvate-free polymorph, Form C-2. The three polymorphs, Form A, H, and C, were composed of the helical-chain structures, respectively. However, there was an incomprehensible affair in the solid phase transition among the three polymorphs. Namely, Form A comprised a left-handed helix.On the other hand, Form C and Form H’s helix chains were in a left- and right-handed helix complex. The solid-phase transition of Form A into Form H suggested the switch of helicity in the solid. We attempted to explain the helicity change in the solid phase transition. As a result, it was suggested that the over-absorption of water of Form A-2 at high humidity plays a vital role in the helicity change.

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

The problem of intensification of melt crystal growth process has been analyzed using CdTe as an actual material. Numerical simulation of 100 mm diameter CdTe crystal growth by VGF technique has been carried out. The heat-mass transfer was controlled by introducing of low-frequency oscillating baffle into the melt, so called axial vibrational control (AVC) technique. The baffle configuration has been optimized to destroy solid «tails», which were formed near the crucible walls at high cooling rates due to the low thermoconductivity and the corresponding latent heat. Analysis of CdTe homogeneity range showed that during fast crystal cooling Te micro precipitations were formed resulting from decay of oversaturated Cd-riched nonstoichiometric solid solution at Bridgman crystal growth technique. A VGF grown CdTe crystal after full crystallization stays inside the phase field of the high temperature wurtzite polymorph. This makes it possible to go through the polymorph transition without Te micro-precipitating using the advantages of VGF specific feature of very slow cooling.

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.

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.

Nonlinear properties of zinc germanium diphosphide (ZGP) crystals enable their ap-plications in powerful mid-IR optical parametric oscillators and second-harmonic generators. This paper summarizes mechanisms of the laser induced damage (LID) in high-purity ZGP crystals under periodically pulsed nanosecond irradiation by a Ho3+:YAG laser at 2.1 μm. The ZGP samples were manufactured by “LOC” Ent., Tomsk, Russia, or Harbin Institute of Technology, China. The impact of processing techniques and the post-growing methods for polishing and anti-reflection coating on the LID threshold are discussed. The importance of the defect structure of the crystal lattice and the parameters of transparent coatings for increasing the LID threshold is discussed. The impact of the test laser parameters on the LID threshold is analyzed. The transient area near the LID threshold obtained using digital holography is ana-lyzed. Influence of the pre-damage processes on the optical parametric oscillations is reported. Prospects for improving ZGP crystals to further increase the LID threshold are discussed.

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.

The synthesis and characterization of the multicomponent crystals formed by 2,2’-thiodiacetic acid (H2tda) and 2,6-diaminopurine (Hdap) or N9-(2-hydroxyethyl)adenine (9heade) are reported. The crystals are in the salt rather than cocrystal form, as witnessed by single crystal X-ray diffractometry where a structural analysis revealed their ionic nature, confirming the proton transfer from the 2,2’-thiodiacetic acid to the basic groups of the coformers. The new multicomponent crystals have molecular formulas [(H9heade+)(Htda)] (1) and [(H2dap+)2(tda2)]·2H2O (2), and were also characterized by FTIR, elemental analysis as well as thermogravimetric/differential scanning calorimetry (TG/DSC) analyses. In the crystal packing the ions interact with each other via O–H···N, O–H···O. N–H···O and N–H···N hydrogen bonds generating cyclic hydrogen bonded motifs with graph-set notation of R22(16), R22(10), R32(10), R33(10), R22(9), R32(8) and R42(8), to form different supramolecular homo- and hetero-synthons. In addition, in the crystal packing of 2, pairs of diaminopurinium ions display an strong anti-parallel ,-stacking interaction, with short inter-centroids and interplanar distances (3.39 and 3.24 Å respectively) and fairly tight angle (17.5°). These assemblies have been further analyzed energetically by using DFT calculations, MEP surface analysis and QTAIM characterization.

Vanadium(IV) chalcogenide materials are of increasing interest for use in catalysis and energy conversion-related applications. Since no ternary compounds are yet known in the V–Se–Te system, we studied ternary VwSeyTe2–y (w = 1.10, 1.13; y = 0.42, 0.72) phases crystallizing in space group P3m1 (no. 164). Two single-crystal specimens with differing compositions of a solid solution were obtained using the ceramic method. All products were characterized by either single-crystal or powder X-ray diffraction. The lattice parameters increase with rising tellurium content in accordance to the larger ionic radius of the tellurium anion compared to selenium. The chemical compositions were confirmed by energy dispersive X-ray spectroscopy. Further, magnetic measurements revealed mostly antiferromagnetic properties. Simultaneous differential scanning calorimetry/thermogravimetric analyses in nitrogen atmosphere showed endothermic decomposition accompanied by the formation of VN. The results of this work can serve as a basis for the synthesis of new phases in the V–Se–Te and related vanadium chalcogenide systems.

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.

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.

Hexakis(2-alkoxy-1,5-phenyleneimine) macrocycles were synthesized using a simple one−pot procedure through by precipitation−driven cyclization. The acetal−protected AB−type monomers, 2-alkoxy-5-aminobenzaldehyde diethyl acetals, underwent polycondensation in water or acid−containing tetrahydrofuran. The precipitation−driven cyclization based on imine dynamic covalent chemistry and π−stacked columnar aggregation played a decisive role in the one−pot synthesis. The progress of the reaction was analyzed by MALDI−TOF mass spectrometry. The macrocycles with alkoxy chains were soluble in specific organic solvents such as chloroform, allowing their structures to be analyzed by NMR. The shape−anisotropic, nearly planar, and persistent macrocycles aggregated into columnar assemblies in polymerization solvents, driven by aromatic π−stacking. The octyloxylated macrocycle OcO−Cm6 exhibited an enantiotropic columnar liquid crystal−like mesophase between 165°C and 197°C. In the SEM image of (S)-(−)-3,7-dimethyloctyloxylated macrocycle (−)BCO-Cm6, columnar substances with a diameter of 100−200 nm were observed. The polymerization solution for 2-(2-methoxyethoxy)ethoxy)ethoxylated macrocycle (TEGO−Cm6) gelled and showed thixotropic properties by forming a hydrogen bond network.

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.

The (benzylthio)acetic acid (HBTA) and some aminopyrimidines, namely 2-aminopyrimidine (2-AP), 5-aminopyrimidine (5-AP), 2-amino-4,6-dimethylpyrimidine (2-A-4,6-DMP) and 2,4,6-triaminopyrimidine (2,4,6-TAP), were successfully embodied as structural units into the construction of a total of four novel supramolecular organic frameworks. The received crystalline solids were inspected by single crystal X-ray diffraction (SC XRD) in order to obtain insight into the structural and supramolecular facets. The SOFs deriving from 2-AP, 5-AP as well as 2-A-4,6-DMP crystallize in the form of true co-crystals (1-3), while the one originating from 2,4,6-TAP crystallizes as salt solvate (4). The SC XRD results indicated the different contents of structural residues present in the asymmetric units of the crystals 1-4 despite the using the same molar ratio of molecular co-formers in each case. The molecular structures of co-crystals 1-3 consist of either one neutral residue of each starting components (1 and 3) or a half nonionized residue of aminopyrimidine ingredient and one neutral residue of acidic specie (2). The asymmetric unit of salt solvate 4 is composed of two ionized residues of each co-former (two 2,4,6-TAP+ cations and two BTA- anions) and one MeOH solvent molecule. The most extensive H-bonding network is observed in the crystal structure of salt solvate 4. The relevant molecular ingredients in co-crystals 1-3 are mainly hold together by the neutral Ocarboxylic–H···Npyrimidine and Namine–H···Ocarboxylic H-bonds. In the case of aggregate 4, the corresponding ionic residues are predominantly sustained by the charged-assisted Npyrimidinium–H···Ocarboxylate and Namine–H···Ocarboxylate hydrogen interactions. The MeOH solvent incorporated into the crystal lattice of adduct 4 is also involved in H-bonding by simultaneously serving as the single donor in OMeOH–H···S and the single acceptor in Namine–H···OMeOH H-bonds afforded the structural diversity within the 2,4,6-TAP+ cations and BTA- anions. Other weaker sets of additional non-covalent contacts existing in the crystal structures of analyzed conglomerates are involved in the self-assembly, stabilization and expansion of total supramolecular organic frameworks. The fact of the formation of non-covalent bonded supramolecular organic frameworks in question is also reflected in corresponding results obtained through elemental analysis (EA), Fourier transform infrared spectroscopy (FT−IR) and thermal analysis (TG/DSC).

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.

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.

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.

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.

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.

Single crystals of quaternary adamantine type Cu•GaGeS4 were grown by chemical vapor transport technique using iodine as transport agent. Dark red transparent crystals grew in a temperature gradient of dT = 900–750 °C. Chemical characterization by X-ray fluorescence showed an off-stoichiometric composition of the Cu•GaGeS4 crystals, in particular a slight Ge-deficit. By X-ray diffraction, Cu•GaGeS4 was found to adopt the chalcopyrite-type structure with the space group I-42d. The cation distribution in this structure was analyzed by multiple energy anomalous synchrotron X-ray diffraction and it was found that Cu and vacancies occupy the 4a site, whereas Ga and Ge occupy the 4b site. The band gap energies of several off-stoichiometric Cu•GaGeS4 crystals were determined by UV-Vis spectroscopy and are in the range of 2.1 to 2.4 eV. A non-linear correlation of the band gap energy with the Ge-content of the compound follows the usual bowing behaviour of semiconductor alloys with a bowing parameter of b = 1.45(0.08).

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.

In the theoretical treatment of crystallization it is commonly assumed that relaxation processes of the liquid proceed fast as compared to crystal nucleation and growth processes. Actually, it is supposed that the liquid is located always in the metastable state corresponding to the current values of pressure and temperature. However, near and below the glass transition temperature, Tg, this condition is commonly not fulfilled. In such cases, in the treatment of crystallization, deviations of the state of the liquid from the respective metastable equilibrium state have to be accounted for in determining the kinetic coefficients governing the crystallization kinetics, the thermodynamic driving force of crystallization, and the surface tension of the aggregates of the newly evolving crystal phase including the surface tension of critical clusters affecting considerably the crystal nucleation rate. These factors may considerably influence the course of the overall crystallization process. A theoretical analysis of the resulting effects is given in the present paper by numerical solutions of the J(ohnson)–M(ehl)–A(vrami)–K(olmogorov)–equation employed as the tool to model the overall crystallization kinetics and by analytical estimates of the crystallization peak temperatures in dependence on cooling and heating rates. The results are shown to be in good agreement with experimental data. Possible extensions of the theory to be explored in future analysis are anticipated.

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.

In this work, a novel single crystal (3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)methyl benzenesulfonate has been synthetized via a one-pot sequential strategy under sonication. A single crystal X-ray diffraction analysis was reported. In the crystal, a layer structure is generated by C—H···O and C—H···N hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H···H (28.9%), H···O/O···H (26.7%) and H···C/C···H (15.8%) interactions. The optimized structure calculated using density functional theory at the B3LYP/6–311 G+(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.6548 eV.

In this work, we report on the first attempt using size-controlled ZnO nanoparticles (NPs) to analyze role of thioacetamide (TAA) in forming ZnS nanostructures from ZnO. The size-controlled B(blue)_, G(green)_, Y(yellow)_ZnO QDs, and NC (nanocrystalline)_ZnO NPs were synthesized by sol-gel process as well as hydrothermal method, respectively and then reacted with an ethanolic TAA solution as sulfur source. After reacting with TAA, the formation of ZnS QDs was observed over time. The chemical reactions were identified using X-ray diffraction (XRD), Transmission Electron Microscope (TEM), UV-vis spectroscopy, and Photoluminescence (PL). All results indicate that ZnS formation is due to direct crystal growth and/or chemical conversion of ZnO to ZnS. Our results enable a broader understanding of the synthetic mechanisms involved in the use of TAA as a sulfur source in forming ZnS nanostructures from ZnO.

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.

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.

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.

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.

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.

The reaction of 2-bromo-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (1) with 4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazole-3-thiol (2) in absolute ethanol in the presence of triethyl amine as catalyst gave 2-((4-amino-5-((2,4-dichlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-1-(5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-one (3) in 73% yield. The structure of the title heterocycle (3) was confirmed by X-ray single crystal diffraction and spectral analyses (NMR and IR).

Recent simulation studies have revealed a wealth of distinct crystal polymorphs encountered in the self-organization of polymer systems driven by entropy or free energy. The present analysis, based on the concept of self-avoiding random walks on crystal lattices, is useful to calculate upper bounds for the entropy difference of the crystals that are formed during polymer crystallization and thus provide predictions on polymorph thermodynamic stability. Here, we compare two pairs of crystals sharing the same coordination number, ncoord: hexagonal close packed (HCP) and face centered cubic (FCC), both having ncoord = 12 and the same packing density, and the less dense hexagonal (HEX) and body centered cubic (BCC) lattices, with ncoord = 8. In both cases, once a critical step length is reached, one of the crystals shows a higher number of SAWs compatible with the crystal. We explain the observed trends in terms of the bending and torsion angles corresponding to the different chain geometry as imposed by the geometric constraints of the crystal lattice.

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).

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.

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 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 silicon single crystals for semiconductor application is usually grown by Czochralski (CZ) method. This paper researches 300mm silicon Czochralski (CZ) crystal growth with CUSP magnetic field for IGBTs substrate application. The different positions of Zero-Gauss plane (ZGP) under CUSP magnetic field are simulated and compared to numerical analysis, investigated melt convection, melt flow velocity near to quartz crucible wall, diffusion boundary layer and effect of initial oxygen concentration in the silicon crystal, and the shape of solid/liquid interface was discussed. The results show that the change of the ZGP of the CMF mainly affects the convection in the melt, which leads to the difference of the thickness of the boundary layer near to the wall of the quartz crucible, and was found to be the key to reduce the oxygen dissolution from the crucible wall and oxygen diffuse into the crystal, along with the differences in the shape of the crystal-melt interface. In addition, we have carried out actual industrial single crystal production under the three configurations. The results show that the experimental data of oxygen content and shape of the crystal-melt interfaces in silicon crystal are consistent with the numerical results.

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.

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.

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 report the use of four-layer graphene (4LG) as a highly reliable transparent conductive electrode (TCE) for polymer-dispersed liquid crystal (PDLC)-based smart window devices. The adhesion between 4LG and the substrate was successfully improved through a water-induced interface-cleaning (WIIC) process. We compared the performance of a device with a WIIC-processed 4LG electrode with that of devices with a conventional Indium tin oxide (ITO) electrode and a 4LG electrode without a WIIC. With the application of the WIIC process, the PDLC smart window with a 4LG electrode exhibited reduced turn-on voltage and haze compared to 4LG without the WIIC process and characteristics comparable to those of the ITO electrode. Based on our observations, we conclude that 4LG with WIIC is a promising TCE for flexible smart windows.

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 correspondence between classical and quaternion quantum equations, permits considering the universe (vacuum) as an ideal elastic solid. Elementary particles would have to be standing or soliton-like waves. Tension induced by the compression and twisting of the elastic medium would increase the energy density, consequently generate a gravity forcing and affect the wave speed. Consequently the gravity could be described by an index of refraction. Theory was created by combining the Cauchy model of the elastic continuum with the Planck-Kleinert crystal hypothesis. The quaternion-imaginary Lagrange’an, the quaternion motion equation and the quaternionic oscillator allowed deriving: - The Schrödinger equation from the functional integral, which identifies the quaternion-imaginary quantum Hamiltonian. - The 2nd order wave equation system describing both the bosons and the gravity in terms of quaternionic Poisson equation. - The first order quaternionic wave equation system. - The family of the second order wave equation systems describing both the particles and the generated quaternionic force-fields (four-potentials). - The fundamental Planck and gravity constants. - The quaternionic continuity equation in an ideal elastic solid.

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.

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.

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.

A new Pd(II) complex of the previously reported ligand N,N′-bis[(2,2′-dihydroxybiphen-3-yl)methyl]-N,N′-dimethylethylenediamine (L) was obtained from a DMF/H2O mixture. It differs from a Pd(II) complex of L previously obtained by sole DMF. The roles in the solid state assembly of solvent molecules and molecular conformation (driven by specific transition metal ions) were studied by comparing six complexes of L containing different metal centers (Ni(II), Cd(II), Cu(II), Pd(II)). Hirshfeld surface analysis, 2D fingerprint plots and energy frameworks calculations were used to investigate the intermolecular interactions within the crystal packing of the six complexes. As suggested by interaction energies, Pd(II) and Ni(II) complexes arrange to form ribbons, while Cd(II) and Cu(II) complexes form 3D networks. Interactions between complexes and solvent molecules in the previous Pd(II) complex are replaced by complex-complex interactions in the new Pd(II) complex, while BuOH and MeOH are interchangeable in the interactions within the crystal packing of the two Ni(II) complexes. Finally, solvent molecules are not involved in the crystal packing of the Cu(II) complex. The present study suggested that the solid state assembly of these systems is mainly driven by the molecular conformation, that depends in turn by the metal ion involved, while the solvent only plays a minor role.

Management of calcium and phosphate in biofluids is key to maintaining physiological mineral homeostasis (i.e., appropriate mineralization of hard tissues and an absence of mineral deposition in soft tissues). This review describes and contrasts the ways vertebrates manage calcium phosphate in two biological fluids (breast milk and serum) and illustrates the benefits of mineral sequestration by proteins. In milk, phosphoprotein-sequestered calcium magnesium phosphates provide nutritional support, whereas in serum, protein-sequestered calcium phosphates control transport and delivery of calcium and phosphate to tissues for biological function or excretion. In addition, subsets of sequestered phosphates in serum have been identified as culprits underlying ectopic deposition of calcium phosphates and toxicity.

The 11 system in iron-based superconducting family has become one of the most extensively studied materials in the research of high-temperature superconductivity due to their simple structure and rich physical properties. However, the research on 11 iron-based superconductors faces numerous obstacles, mainly stemming from the challenges associated with producing high-quality single crystals. Since the discovery of FeSe superconductivity in 2008, researchers have made significant progress in crystal growth, overcoming the hurdles that initially impeded their studies. Consequently, they have successfully established the complete phase diagrams of 11 iron-based superconductors, including FeSe1-xTex, FeSe1-xSx and FeTe1-xSx. In this paper, we aim to provide a comprehensive summary of the preparation methods employed for 11 iron-based single crystals over the past decade. Specifically, we will focus on hydrothermal, chemical vapor transport (CVT), self-flux, and annealing methods. Additionally, we will discuss the quality, size, and superconductivity properties exhibited by single crystals obtained through different preparation methods. By exploring these aspects, we can gain a better understanding of the advantages and limitations associated with each technique.

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.

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.

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.

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.

The preparation of transition metal salt ammine complexes having oxidizing anions is a great challenge due to the reaction between the ammonia and oxidizing anions during the synthesis of these materials. However, they have an important role in the development of new oxidants in organic chemistry and especially as precursors in the preparation of mixed metal oxides and alloys in controlled temperature thermal decomposition reactions. Therefore, the synthetic procedures to prepare the complexes of transition metal permanganate, pertechnetate, and perrhenate (VIIB group tetraoxometallates) salts with ammonia as ligand or co-ligand have been comprehensively reviewed. The available data about the structure and spectroscopic properties of these compounds, including the hydrogen bonds that act as redox reaction centers under their thermal decomposition are given and evaluated. Their thermal decomposition processes and products have been summarized. The available pieces of information about their role in organic oxidation reactions like the oxidation of benzyl alcohols, and regeneration of oxo-compounds from oximes and phenylhydrazones including the kinetics of these processes have also been collected.

Alunogen, Al2(SO4)3·17H2O, occurs as an efflorescent in acid mine drainage, low-temperature fumarolic or pseudofumarolic (at coal fires) terrestrial environments. It is considered as one of the main Al-sulfates of Martian soils demanding comprehensive crystal chemical data of natural terrestrial samples. However, structural studies of natural alunogen were carried out in 1970s without localization of H atoms and have not previously been performed for samples from geothermal fields, despite the fact that these environments are considered as proxies of the Martian conditions. The studied alunogen sample comes from Verkhne-Koshelevsky geothermal field (Koshelev volcano, Kamchatka, Russia). Its chemical formula is somewhat dehydrated, Al2(SO4)3×15.8 H2O. The crystal structure was solved and refined to R1 = 0.068 based on 5112 unique observed reflections with I > 2σ(I). Alunogen crystalizes in P-1 space group, a = 7.4194(3), b = 26.9763(9), c = 6.0549(2) Å, α = 90.043(3), β = 97.703(3), γ = 91.673(3) °, V = 1200.41(7) Å3, Z = 2. The crystal structure consists of isolated SO4 tetrahedra, Al(H2O)6 octahedra and H2O molecules connected by hydrogen bonds. The structure refinement includes Al, S and O positions that are similar to previous structure determinations and thirty-four H positions localized for the natural sample first. The study also shows the absence of isomorphic substitutions in the composition of alunogen despite the iron-enriched environment of mineral crystallization. The variability of the alunogen crystal structure is reflected in the number of “zeolite” H2O molecules and their splitting. The structure complexity of alunogen and its modifications ranges from 333-346 bits/cell for models with non-localized H atoms to 783-828 bits/cell for models with localized H atoms. The higher values correspond to higher hydration state of alunogen.

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.

The crystal structure of quintinite, Mg4Al2(OH)12(CO3)·3H2O, from Jacupiranga alkaline complex (Cajati, São Paulo, Brazil) has been refined for two samples (91002 and C7029) using single-crystal X-ray diffraction data. The mineral crystallizes in the P-3c1 space group, a = 5.246/5.298, c = 15.110/15.199 Å for the samples 91002/C7029. The crystal structure consists of octahedral sheets with Mg and Al ordering according to the 3 × 3 superstructure. The Mg and Al atoms are coordinated by six hydroxylated oxygen atoms each with the average <Mg–O> and <Al–O> bond distances being in the ranges 2.022–2.053 Å and 1.974–1.978 Å, respectively. The interlayer structures are identical (in contradiction to the previous assumptions) and compose from disordered (CO3)2- groups and (H2O)0 molecules. The samples from Jacupiranga can be identified as quintinite-2T that is the second find of the polytype after the Kovdor alkaline complex (Kola peninsula, Russia). The powder X-ray diffraction pattern of quintinite-2T contains weak superstructure reflection at 4.57 Å (010) indicative of Mg and Al ordering. An important crystal-chemical criterion of quintinite is the interlayer distance (d00n-value) of ~ 7.56 Å, which is steady for natural specimens from various findings worldwide.

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.

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.

With simple but rigorous arguments we prove that the ordinary second quantization of bosonic and fermionc fields is formally equivalent to constraining the elementary degrees of freedom of the classical fields to have intrinsically periodic dynamics in time. This result confirms and extends the formal equivalence obtained in previous papers for general Hamiltonian systems in terms of canonical quantization, for elementary relativistic particles also in terms of the Feynman Path Integrals, as well as other remarkable correspondences of both phenomenological and theoretical fundamental interest.

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.

The review starts by highlighting the significance of nuclear power plants in contemporary world, especially its indispensable role in the global efforts to reduce CO2 emissions. Then, it describes the impact of irradiation on microstructure and mechanical properties of reactor structural materials. The main part provides the reader with a thorough overview of crystal plasticity models developed to address the irradiation effects so far. All three groups of most important materials are included. Namely, the Zr alloys used for fuel cladding, austenitic stainless steels used for reactor internals and ferritic steels used for reactor pressure vessel. Other materials, especially those considered for construction of future fission and fusion nuclear power plants, are also mentioned. The review pays also special attention to ion implantation and instrumented nanoindentation which are a common way to substitute costly and time-consuming neutron irradiation campaigns.

The availability of sufficient amounts of form I of benzocaine has led to the investigation of its phase relationships with the other two existing forms II and III using adiabatic calorimetry, powder X-ray diffraction, and high-pressure differential thermal analysis. The latter two forms were known to have an enantiotropic phase relationship with form III stable at low-temperature and high-pressure, while form II is stable at room temperature. Using adiabatic calorimetry data, it can be concluded, that form I is the stable low-temperature, high-pressure form, which also happens to be stable at room temperature; however, form II, due to its persistence at room temperature, is still the most convenient polymorph to use in formulations. Form III presents a case of overall monotropy and does not possess any stability domain in the pressure-temperature phase diagram. Heat capacity data for benzocaine have been obtained by adiabatic calorimetry from 11 K up to 369 K above its melting point, which can be used to compare to results from in-silico crystal structure prediction.

Bacterial nitroreductase enzymes that convert prodrugs to cytotoxins are valuable tools for creating transgenic targeted ablation models to study cellular function and cell-specific regeneration paradigms. We recently engineered a nitroreductase (“NTR 2.0”) for substantially enhanced reduction of the prodrug metronidazole, which permits faster cell ablation kinetics, cleaner interrogations of cell function, ablation of previously recalcitrant cell types, and extended ablation paradigms useful for modelling chronic diseases. To provide insight into the enhanced enzymatic mechanism of NTR 2.0, we have solved the X-ray crystal structure at 1.85 Angstroms resolution and compared it to the parental enzyme, NfsB from Vibrio vulnificus. We additionally present a survey of reductive activity with eight alternative nitroaromatic substrates, to provide access to alternative ablation prodrugs, and explore applications such as remediation of dinitrotoluene pollutants. The predicted binding modes of four key substrates were investigated using molecular modelling.

The crystal structure of a polymorph of Glycyl-L-alanine HI.H2O was synthesized from chiral cyclic Glycyl-L-alanine dipeptide, known to show molecular flexibility in different environments. The space group is polar (P21) and therefore pyroelectricity and optical second harmonic generation properties are allowed by symmetry. We report a pyroelectric coefficient as high as 45 µC/m2K occurring at 345 K, one order of magnitude smaller than the semi-organic ferroelectric Triglycine Sulphate (TGS) crystal. Furthermore, the polymorph displays a nonlinear optical effective coefficient of 0.14 pm/V, around 14 times smaller than the value from a phase-matched inorganic Barium Borate (BBO) single crystal.

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.

Pairs of pyrrolysyl-tRNA synthetase (PylRS) and tRNAPyl from Methanosarcina mazei and Methanosarcina barkeri are widely used for site-specific incorporations of non-canonical amino acids into proteins (genetic code expansion). Previously, we achieved full productivity of cell-free protein synthesis for bulky non-canonical amino acids, including Ne-((((E)-cyclooct-2-en-1-yl)oxy)carbonyl)-L-lysine (TCO*Lys), by using Methanomethylophilus alvus PylRS with structure-based mutations in and around the amino acid binding pocket (first-layer and second-layer mutations, respectively). Recently, the PylRS•tRNAPyl pair from a methanogenic archaeon ISO4-G1 was used for genetic code expansion. In the present study, we determined the crystal structure of the methanogenic archaeon ISO4-G1 PylRS (ISO4-G1 PylRS) and compared it with those of structure-known PylRSs. Based on the ISO4-G1 PylRS structure, we attempted the site-specific incorporation of Ne-(p-ethynylbenzyloxycarbonyl)-L-lysine (pEtZLys) into proteins, but it was much less efficient than that of TCO*Lys with M. alvus PylRS mutants. Thus, the first-layer mutations (Y125A and M128L) of ISO4-G1 PylRS, with no additional second-layer mutations, increased the protein productivity with pEtZLys up to 578% of that with TCO*Lys, at high enzyme concentrations in the cell-free protein synthesis.

The effect of elastic constants, cij, on the nature (easy or difficult) of a cleavage system in YBa2Cu3O7−δ is investigated, by employing a novel three-dimensional eigenfunction expansion technique, based in part on separation of the thickness-variable and partly a modified Frobenius type series expansion technique in conjunction with the Eshelby-Stroh formalism. Out of the available three complete sets of elastic constants, the first constitutes an estimate, while the second assumes tetragonal symmetry. This leaves only the experimental measurements by resonant ultrasound spectroscopy, despite reported values of c12 and to a lesser extent, c66, being excessively high. The present investigation considers six through-thickness crack systems weakening orthorhombic YBCO mon-crystalline plates. More important, the present approach predicts whether a crack would propagate in its original plane/direction or deflect to a different one. This fracture mechanics criterion is then employed for accurate determination of the full set of elastic constants of mono-crystalline YBCO. Finally, generally unavailable results, pertaining to the through-thickness variations of stress intensity factors and energy release rates for a crack corresponding to symmetric and skew-symmetric hyperbolic cosine loads that also satisfy the boundary conditions on the bounding surfaces of an orthorhombic monocrystalline plate bridge a longstanding gap in the field.

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 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.

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.

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.

The local and global order in dense packings of linear, semi-flexible polymers of tangent hard spheres are studied by employing extensive Monte Carlo simulations at increasing volume fractions. Chain stiffness is controlled by a tunable harmonic potential for the bending angle whose intensity dictates the rigidity of the polymer backbone as a function of the bending constant and equilibrium angle. The studied angles range from acute to obtuse ones, reaching the limit of rod-like polymers. We analyze how packing density and chain stiffness affect the ability of chains to self-organize at the local and global levels. The former corresponds to crystallinity as quantified by the Characteristic Crystallographic Element (CCE) norm descriptor, while the latter is computed through the scalar orientational order parameter. In all cases, we identify the critical volume fraction for the phase transition and gauge the established crystal morphologies, developing a complete phase diagram as a function of packing density and equilibrium bending angle. A plethora of structures is obtained, ranging from random hexagonal closed packed morphologies of mixed character and almost perfect face centered cubic (FCC) and hexagonal close-packed (HCP) crystals at the level of monomers, to nematic mesophases, with prolate and oblate mesogens at the level of chains. For rod-like chains, hysteresis is observed between the establishment of long-range nematic order and crystallization, while for right-angle chains both transitions are synchronized. A comparison is also provided against the analogous packings of monomeric and fully flexible chains of hard spheres.

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.

We present results on the spontaneous crystallization of freely-jointed polymers of hard spheres obtained in an unprecedentedly long Monte Carlo (MC) simulation on a system of 54 chains of 1000 monomers. Starting from a purely amorphous configuration and after a transitory dominance of the hexagonal closed packed (HCP) polymorph, the system crystallizes in a final, stable, face centered cubic (FCC) crystal of very high perfection. Through refined metrics we gauge the degree of ordering and identify the regions of the phase transition and the corresponding morphologies. An analysis of chain conformational characteristics, of the spatial distribution of monomers and of the volume accessible to them shows that the phase transition is caused by an increase in translational entropy that is larger than the loss of conformational entropy of the chains in the crystal compared to the amorphous state. Polymer chains in the crystal adopt ideal random walk statistics as their great length renders local conformational details, imposed by the geometry of the FCC crystal, irrelevant.

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.

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.

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.

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.

For many decades, X-ray diffraction (XRD) has been used for material characterization. With the recent development in material science understanding and technology, various new materials are being developed, which requires upgrading the existing analytical techniques such that intricate problems can be solved. Although, XRD is a well-established non-destructive technique, it still requires further improvements in its characterization capabilities, especially when dealing with complex mineral structures. The present review conducts comprehensive discussions on atomic crystal structure, XRD principle, its applications, uncertainty during XRD analysis, and required safety precautions, all in one place. It further discusses the future research directions, especially the use of artificial intelligence and machine learning tools for improving the effectiveness and accuracy of XRD technique for mineral characterization. It has been focused that how XRD patterns can be utilized for a thorough understanding of the crystalline structure, size, and orientation, dislocation density, phase identification, quantification, and transformation, information about lattice parameters, residual stress, and strain, and thermal expansion coefficient of materials. All these important discussions on XRD for mineral characterization are compiled in this short yet comprehensive review that would benefit specialists and engineers in the chemical, mining, iron, metallurgy, and steel industries.

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

The crystals, C11H4BrF5N2S, (I), 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine and C12H6BrF5N2S, (II), 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine are molecules with two rings and hydrazone part like a centre of the molecule. The compounds have been synthesized and characterized by elemental, spectroscopic (¹H-NMR) analysis. The crystal structures of the solid phase were determined by single crystal X-ray diffraction method. They crystallize in the monoclinic space group with Z = 4 and Z = 2 molecules per unit-cell. The compound (I) crystallizes as a racemate in the centrosymmetric space group and the compound (II) crystallizes as a non-racemate in the non-centrosymmetric space group. The “absolute configuration and conformation for bond values” were derived from the anomalous dispersion (ad) for (II). The crystal structures are revealed diverse non-covalent interactions such as intra- and interhydrogen bonding, π-ring···π-ring, C-H···π-ring and they were investigated. The expected stereochemistry of hydrazones atoms C7, N2 and N1 were confirmed for (I) and (II). The hole molecule of the (I), and (II) possesses “a boat conformation” like a 6-membered ring. The results of the single crystal studies are reproduced with the help of Hirshfeld surface study and Gaussian software.