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Electrocatalysts are extensively employed to suppress the shuttling effect in lithium-sulfur (Li-S) batteries. However, it remains challenging to probe the sulfur redox reactions and mechanism at the electrocatalyst/LiPS interface after the active sites are covered by the solid discharge products Li2S/Li2S2. Here, we demonstrate the intrinsic autocatalytic activity of the Li2S (100) plane towards lithium polysulfides on single-atom nickel (SANi) electrocatalysts. Guided by theoretical models and experimental data, it is concluded that LiPS dissociates into Li2S2 and short-chain LiPS on the Li2S (100) plane. Subsequently, Li2S2 undergoes further lithiation to Li2S on the Li2S (100) surface, generating a new Li2S (100) layer, thus enabling the autocatalytic formation of a new Li2S (100) surface. Benefiting from the autocatalytic growth of Li2S, the concentration of LiPS in the electrolyte remains at a lower level, enabling Li-S batteries under high loading and low electrolyte conditions to exhibit superior electrochemical performance. This study reveals the autocatalytic growth of Li2S crystals at the solid-liquid interface in lithium-sulfur batteries enabling good electrochemical performance under high loading and low electrolyte conditions. [ABSTRACT FROM AUTHOR]

In this study, the combined effect of gelatin hydrolysate (GH) and cellulose nanofibers (CNF) on the quality parameters of frozen potatoes with and without temperature fluctuation was evaluated. Potatoes were cut, blanched, impregnated with different concentrations of GH (0.08 to 4.32% w/w) and CNF (0.08 to 4.32% w/w) combined in a central composite rotational design and frozen with and without temperature fluctuation. Bleached samples without impregnation were used as controls. Electrophoresis and FTIR analyses indicated the presence of polypeptides in the gelatin hydrolysate, and electron microscopy indicated that cellulose nanofibers have nanometric diameters (20 to 90 nm); these characteristics influence the freezing of water. The solution containing 2.20% w/w GH and 2.20% w/w CNF showed a lower freezable water content by DSC analysis (92.49 ± 0.42%), indicating greater interaction of the compounds with water in this condition. When impregnated in potato cuts, this solution promoted lower losses of fluid (19.06 ± 0.51% and 28.71 ± 0.21%, respectively) and texture (23.30 ± 0.54% and 41.95 ± 0.55%, respectively) when subjected to storage without and with temperature fluctuations, thus delaying the recrystallization of the ice. Furthermore, smaller losses in the microstructure and color of the plant tissue were observed when using this treatment. A reduction in the freezing temperature of the impregnated samples was also observed (temperatures lower than the control − 0.615 °C). The results indicated that GH and CNF have effective cryopreservation potential. [ABSTRACT FROM AUTHOR]

Single crystals of (benzene-1,2-dicarboxylic acid-κO)(2-carboxybenzoato-κO) caesium(I), also known as caesium trihydrodiphthalate (CsADP), were successfully synthesized through a controlled hydrothermal reaction between caesium sulfate and phthalic acid in a 1:2 molar ratio. The resulting crystals, grown over 26–28 days, were analyzed using various techniques. FT-IR spectroscopy revealed characteristic vibrational bands, while powder XRD and single-crystal XRD confirmed phase purity and structural properties. CsADP crystallizes in the orthorhombic system with a centrosymmetric space group (Pbcn). The caesium ion is coordinated by ten oxygen atoms, with Cs···O bond lengths ranging from 3.085 to 3.610 Å, forming a distorted bicapped square antiprism geometry. Thermal analysis indicated stability up to 240 °C, while UV–Vis spectroscopy demonstrated transparency, with a bandgap of 4.17 eV. Nonlinear optical (NLO) properties were investigated using Z-scan techniques, revealing reverse saturation absorption and a strong third-order susceptibility, highlighting CsADP as a promising candidate for NLO applications. Hirshfeld surface analysis identified dominant O···H/H···O interactions, contributing to its NLO behaviour. Additionally, molecular electrostatic potential and Mulliken population analysis provided insights into the charge distribution within the structure. [ABSTRACT FROM AUTHOR]

A new variational theory of the growth of particles of a new phase in supercooled multicomponent melts is developed. The crystallization of supercooled metal melts is characterized by various nonlinear effects on the surface of a growing crystal. A new variational means of nonequilibrium thermodynamics is developed to consider such effects, based on the principle of minimum entropy production. The approach allows the growth of an embryo of a new phase to be considered by allowing for the interrelated influence of thermal and diffusion processes, along with non-stationary effects associated with deviations from the local equilibrium on the surface of the growing embryo. The transfer of components across the phase boundary is described in the form of chemical reactions. An advantage of the theory is the possibility of obtaining a generalized theoretical description of nonlinear effects on the crystal's surface. Expressions of crystal growth are given for different types of multicomponent metal systems to demonstrate the use of the approach. [ABSTRACT FROM AUTHOR]

Controlling crystal growth alignment in low-dimensional perovskites (LDPs) for solar cells has been a persistent challenge, especially for low-n LDPs (n < 3, n is the number of octahedral sheets) with wide band gaps (>1.7 eV) impeding charge flow. Here we overcome such transport limits by inducing vertical crystal growth through the addition of chlorine to the precursor solution. In contrast to 3D halide perovskites (APbX3), we find that Cl substitutes I in the equatorial position of the unit cell, inducing a vertical strain in the perovskite octahedra, and is critical for initiating vertical growth. Atomistic modelling demonstrates the thermodynamic stability and miscibility of Cl/I structures indicating the preferential arrangement for Cl-incorporation at I-sites. Vertical alignment persists at the solar cell level, giving rise to a record 9.4% power conversion efficiency with a 1.4 V open circuit voltage, the highest reported for a 2 eV wide band gap device. This study demonstrates an atomic-level understanding of crystal tunability in low-n LDPs and unlocks new device possibilities for smart solar facades and indoor energy generation. Controlling crystal growth alignment in wide bandgap low-dimensional perovskites has been a persistent challenge. Here, authors induce vertical crystal growth through the addition of chlorine to precursor solution, giving rise to a record power conversion efficiency of 9.4% for 2 eV bandgap devices. [ABSTRACT FROM AUTHOR]

Crystals can be found in many shapes but do not usually grow as spirals. Here we show that applying a non-uniform layer of a polymer blend onto slender centimeter-size organic crystals prestrains the crystals into hybrid dynamic elements with spiral shapes that respond reversibly to environmental variations in temperature or humidity by curling. Exposure to humidity results in partial uncurling within several seconds, whereby a logarithmic-type spiral crystal is transformed into an Archimedean one. Conical helices obtained by lateral pulling of the spirals can wind around solid objects similar to plant tendrils or lift suspended objects with a positive correlation between the actuator's elongation and the cargo mass. The morphological, kinematic, and kinetic attributes turn these hybrid materials into an attractive platform for flexible sensors and soft robots, while they also provide an approach to morph crystalline fibers in non-natural spiral habits inaccessible with the common crystallization approaches. The growth of crystals as spirals is unusual and this morphology can be applied to the development of flexible sensors and soft robots when the crystals respond to external stimuli. Here, the authors report the incorporation of a non-uniform layer of a polymer blend onto slender centimeter-size organic crystals to produce crystals having spiral shapes that respond reversibly to environmental variations. [ABSTRACT FROM AUTHOR]

Salt efflorescence is one of the major hazards to cultural heritages, masonries, and highways etc. It is now generally accepted that damages caused by salt efflorescence are mainly due to continuous cycles of salt crystallization/dissolution or hydration/dehydration in confined spaces. The position where salt efflorescence occurs and its type are closely related to the degree of damages caused by salt efflorescence. It is known that water is the key environmental factor determining the salt crystallization position. But influence of the correlation between water supply and evaporation on the position of salt crystallization is still not clearly understood. In this work, a set of experiments are designed to investigate salt efflorescence in porous matrix. It is found that the types and positions of salt efflorescence have little to do with nucleation, but are mainly governed by crystal growth, which is controlled by the rates of water evaporation, water and salt supply, capillary forces and surface properties of the porous matrices. [ABSTRACT FROM AUTHOR]

Five types of glass microspheres with alumina and 40–80 mol.% Y3Al5O12 were prepared using solgel Pechini and flame synthesis techniques. Glass thermal behavior was analyzed using DSC/TG, XRD and SEM, and the JMAK model was applied to study crystallization kinetics and determine prevailing mechanisms. All samples, except the one with 80 mol.% YAG, had two exothermic effects in their DSC curves. The first appeared between 937 and 950 °C, while the second was observed between 958 and 1102 °C. XRD analysis of crystallized microspheres confirmed the presence of YAG and various forms of alumina phases in the samples with lower YAG/higher Al2O3 content (40 and 50 mol.%). The sample with the highest YAG content showed the strongest tendency to crystallize in the kinetics study. The value of apparent activation energy (Eapp) of this sample was 987.3 ± 13.0 kJ mol−1. For the remaining samples, the values of Eapp were higher and ranged from 1215.1 ± 10.6 to 1847.5 ± 9.3 kJ mol−1, indicating the lowest ability of these compositions to crystallization. The growth of three-dimensional (3-D) YAG crystals was predominant in glasses with the highest (80 mol.%) YAG content. One-dimensional (1-D) growth of γ-Al2O3 crystals and 3-D growth of YAG crystals was predominant in glasses with the lowest (40 mol.%) YAG content. [ABSTRACT FROM AUTHOR]

This study examines limestone properties and calcination process to enhance product quality. Limestone burning produces lime (CaO, calcium oxide) and carbon dioxide (CO2). Lime is a substance highly reactive and turns into slaked lime (Ca(OH)2, calcium hydroxide) when exposed to water. Six limestone samples from Tuscan Nappe sedimentary sequence, outcropping in the Monti d'Oltre Serchio area (NW Tuscany, Italy), were selected and calcined at different temperatures (800, 900, 1000 and 1100 °C). The obtained lime was slaked, and chemical, mineralogical and petrographic analyses were conducted to study its reactivity during slaking process. Key factors influencing lime reactivity were identified: calcination temperature/time and limestone characteristics (chemical and mineralogical composition). The lime reactivity was measured through the rate of lime hydration reaction. Results showed that higher reactivity in lime, lower calcination temperature. The increase in temperature and time leads to an increase of CaO grain size and, consequently, to a decrease in reactivity. Temperature increase has a more significant effect on the increasing of grain size and reactivity than time. The optimal calcination temperature was found to be 900 °C, like that of ancient limekilns. The study emphasized the close link between lime reactivity and chemistry/mineralogy of limestone. Overall, the research provides insights for improving limestone calcination processes and obtaining superior products. [ABSTRACT FROM AUTHOR]

A new derivative of mono-cyclopentyl-substituted 1,3,4-thiadiazole-2,5-dithiol (DMTD) was prepared by a telescopic synthesis procedure via the formation of the potassium 1,3,4-thiadiazole-2,5-dithiolate followed by a nucleophile attack on chlorocyclopentane. The pure product obtained in needle-like colorless crystals by recrystallization. The product was characterized by melting point, and FTIR, NMR, and mass spectra, and single-crystal X-ray diffraction. A comparative FTIR study on DMTD, mono- and bis-cyclopentyl-substituted DMTD showed the characteristic vibrational mode to differentiate thiol and thione structures. The crystallography analysis demonstrated the existence of thione tautomer, having C=S and C–N–H in [1,3,4]thiadiazole ring, with a possible hyper-conjugation between the S–H and double bond of C=N. Moreover, the TGA/DTA and DSC of DMTD, bis-cyclopentyl-substituted, and mono-cyclopentyl-substituted DMTD were studied to find a relationship between their thermal behavior and chemical structure. Then, DMTD, bis- and mono-cyclopentyl-substituted DMTD pharmaceutical activities were screened by the SwissADME tool. Moreover, they were evaluated in vitro for their antibacterial activity against the gram-negative (Escherichia coli ATCC 25922) and gram-positive (Staphylococcus aureus ATCC 25923) bacterial species by the disk diffusion method. [ABSTRACT FROM AUTHOR]

Undoped and Cr doped β-Ga2O3 (100) single crystals are grown by optical floating zone method. The full width at half maximum of rocking curve is found to be 106 arc.sec for undoped β-Ga2O3 crystals whereas the 100 and 200 ppm of Cr doped β-Ga2O3 crystals display multiple rocking curves with large peak widths indicating the presence of structural defects. Raman measurements reveal broadening in the vibrational mode of ~ 350 cm− 1 with a shoulder peak indicating the Cr3+ dopants preferentially substitute for Ga3+ at the octahedral sites. Further, the Cr doped β-Ga2O3 crystals display strong optical absorption bands about 420 and 597 nm in the UV-Vis spectroscopy. Moreover, the observation of sharp characteristic photoluminescence emission lines at 690 and 697 nm also confirms the Cr substitution in the doped crystals. The indentation hardness increases nearly linear from 13.0 ± 0.6 to 17.9 ± 0.4 GPa whilst the indentation modulus decreases from 224.9 ± 21.4 to 202.4 ± 11.9 GPa upon Cr doping of 200 ppm in β-Ga2O3. The structural defects caused by the Cr doping interrupt the movement of indentation induced dislocations that results in the increase of hardness of the Cr doped β-Ga2O3 (100) single crystals. [ABSTRACT FROM AUTHOR]

Transition metal sulfides (TMSs) such as NbSe2 and TaS3, with their exfoliable layered structures, exhibit novel physical properties arising from dimensionality effects with the reduced thickness, including changes in superconducting transition temperature (Tc). Exploring lower-dimensional TMSs has become a research focus. However, fabricating 2D-TMSs into 1D structures using micro-nano machining may bring lattice imperfections and dislocations. Here, we report the synthesis of superconducting NbSe2 and TaS3 nanowires. The characterization shows that the NbSe2 and TaS3 nanowires with high crystallinity have Tc = 6.98 K and 3.80 K, respectively. Our work provides a simple method for realizing 1D TMSs superconductors. [ABSTRACT FROM AUTHOR]

This article reports the successful synthesis of single crystalline two-dimensional thin flakes of NbSe2. The XRD (X-ray diffraction) pattern of the grown crystal ensured its crystallization in a single phase with a hexagonal structure. The EDAX (energy dispersive X-ray analysis) endorsed the stoichiometry of the as-grown sample. To study the vibrational modes, the Raman spectra were recorded, which exhibited the expected four Raman active modes. The resistance vs temperature measurement showed a well-established superconducting transition (Tc) at 7.3 K. The ZFC (zero-field cooled) and FC (field cooled) magnetization curves, as well as the isothermal M−H (magnetization vs field) measurements, have been performed for both in-plane and out-of-plane H directions. Distinct anisotropy is observed in both magnetization and magneto-transport measurements with field direction, leading to different critical fields (Hc). Out-of-plane magneto-transport data hints towards the existence of a filamentary state. The density functional theory (DFT) has been used to study the band structure of NbSe2. Although the bulk band structure confirmed metallic behavior, the same of mono-layers of NbSe2 within the GGA+U framework showed a band gap of 1.17 eV. The article addresses the anisotropy in the electronic and magneto-transport of 2D superconductor NbSe2. [ABSTRACT FROM AUTHOR]

This article reports the successful synthesis of single crystalline two-dimensional thin flakes of NbSe2. The XRD (X-ray diffraction) pattern of the grown crystal ensured its crystallization in a single phase with a hexagonal structure. The EDAX (energy dispersive X-ray analysis) endorsed the stoichiometry of the as-grown sample. To study the vibrational modes, the Raman spectra were recorded, which exhibited the expected four Raman active modes. The resistance vs temperature measurement showed a well-established superconducting transition (Tc) at 7.3 K. The ZFC (zero-field cooled) and FC (field cooled) magnetization curves, as well as the isothermal M−H (magnetization vs field) measurements, have been performed for both in-plane and out-of-plane H directions. Distinct anisotropy is observed in both magnetization and magneto-transport measurements with field direction, leading to different critical fields (Hc). Out-of-plane magneto-transport data hints towards the existence of a filamentary state. The density functional theory (DFT) has been used to study the band structure of NbSe2. Although the bulk band structure confirmed metallic behavior, the same of mono-layers of NbSe2 within the GGA+U framework showed a band gap of 1.17 eV. The article addresses the anisotropy in the electronic and magneto-transport of 2D superconductor NbSe2. [ABSTRACT FROM AUTHOR]

Bridgman grown CsPbBr3 single crystals have demonstrated γ-ray spectra with a high resolution, making them a highly promising competitor for the current benchmark room-temperature radiation detector Cd1−xZnxTe. However, CsPbBr3 crystal growth is a very slow process that oftentimes results in cracked ingots due to phase transitions from cubic to orthorhombic crystal systems. In this report, we demonstrate the stabilization of a room-temperature cubic phase in Cs(Pb1−xSnx)(Br3−yCly) solid solutions to overcome this issue. Cs(Pb0.75Sn0.25)(Br1.00Cl2.00) was identified as the most promising composition and grown as a crack-free ingot using Bridgman growth in around one week. [ABSTRACT FROM AUTHOR]

δ-MnO2 is an important component of environmental minerals and is among the strongest sorbents and oxidants. The crystalline morphology of δ-MnO2 is one of the key factors affecting its reactivity. In this work, δ-MnO2 was initially synthesized and placed in an acidic environment to react with Mn2+ and undergo a crystalline transformation. During the transformation of crystalline δ-MnO2, kinetic sampling was conducted, followed by analyses of the structures and morphologies of the samples. The results showed that at pH 2.5 and 4, δ-MnO2 nanoflakes spontaneously self-assembled into nanoribbons via edge-to-edge assembly in the initial stage. Subsequently, these nanoribbons attached to each other to form primary nanorods through a face-to-face assembly along the c-axis. These primary nanorods then assembled along the (001) planes and lateral surfaces, achieving further growth and thickening. Since a lower pH is more favorable for the formation of vacancies in δ-MnO2, δ-MnO2 can rapidly adsorb Mn2+ directly onto the vacancies to form tunnel walls. At the same time, the rapid formation of the tunnel walls leads to a quick establishment of hydrogen bonding between adjacent nanoribbons, enabling the assembly of these nanoribbons into primary nanorods. Therefore, in a solution with the same concentration of Mn2+, the structure transformation and morphology evolution of δ-MnO2 to α-MnO2 occur faster at pH 2.5 than at pH 4. These findings provide insights into the mechanism for crystal growth from layer-based to tunnel-based nanorods and methods for efficient and controlled syntheses of nanomaterials. [ABSTRACT FROM AUTHOR]

The emergence of a crystal nucleus from disordered states is a critical and challenging aspect of the crystallization process, primarily due to the extremely short length and timescales involved. Methods such as liquid-cell or low-dose focal-series transmission electron microscopy (TEM) are often employed to probe these events. In this study, we demonstrate that ion mobility spectrometry-mass spectrometry (IMS-MS) offers a complementary and insightful perspective on the nucleation process by examining the sizes and shapes of small clusters, specifically those ranging from n = 2 to 40. Our findings reveal the significant role of sulfate ions in the growth of adeninediium sulfate clusters, which are the precursors to the formation of single crystals. Specifically, sulfate ions stabilize adenine clusters at the 1:1 ratio. In contrast, guanine sulfate forms smaller clusters with varied ratios, which become stable as they approach the 1:2 ratio. The nucleation size is predicted to be between n = 8 and 14, correlating well with the unit cell dimensions of adenine crystals. This correlation suggests that IMS-MS can identify critical nucleation sizes and provide valuable structural information consistent with established crystallographic data. We also discuss the strengths and limitations of IMS-MS in this context. IMS-MS offers rapid and robust experimental protocols, making it a valuable tool for studying the effects of various additives on the assembly of small molecules. Additionally, it aids in elucidating nucleation processes and the growth of different crystal polymorphs. [ABSTRACT FROM AUTHOR]

The crystal 1H-imidazole-1-methanol (HIM) was thoroughly investigated using density functional theory (DFT) to optimize its vibrational, natural bonding orbital (NBO), geometrical, Hirshfeld surface analysis properties, as well as electronic, linear, and nonlinear optical properties. Geometrical parameters and vibrational frequencies were obtained from the B3LYP/6–311++G(d,p) level of theory, and the obtained values for the geometrical parameters were found to be in good agreement with experimental values. The potential energy distribution (PED) for the vibrational FT-IR frequencies was compared to experimental results. Additionally, a time-dependent DFT approach was used to determine the excitation energies, oscillator strengths, and UV–Vis spectra of water, dimethyl sulfoxide (DMSO), and gas. The NBO analysis of the compound involved analyzing atom hybridization and electronic structure. Reactivity of the molecule was studied using the Molecular Electrostatic Potential (MEP), Fukui function, and Local Reactivity Descriptors. Furthermore, calculations were performed to determine the molecular nonlinear optical (NLO) characteristics, including static dipole moment, polarizability, and first-order hyperpolarizability. The compound's multiwave functions, such as the localized orbital locator (LOL) and electron localization function (ELF), were also determined. Finally, Hirshfeld surface analysis was conducted to investigate the interactions within and between molecules of the title compound. [ABSTRACT FROM AUTHOR]

The successful growth of 2-Methylbenzimidazolium 4-nitrobenzoate 4-nitrobenzoic acid (MINB) from a solution of ethyl and methyl alcohol using the solvent evaporation solution technique (SEST). The MINB crystal belongs to the triclinic crystal system and possesses a centrosymmetric P-1 space group, maintained by N–H...O and O–H...O interactions. Proton configuration confirmation was achieved through 1H-NMR analysis, while FTIR and Raman studies identified functional groups and vibrational frequencies. Optical transmission analysis revealed exceptional transparency (> 90%), along with a cut-off wavelength at 400 nm and Eg = 2.91 eV. The crystal's thermal behaviour was studied using thermogravimetric and differential thermal analysis, etching studies assessed crystal perfection, Vicker's microhardness test determined load-dependent hardness, and dielectric properties (ε′, δ) were measured at 313 K with the frequency range of 50 Hz to 5 MHz. Nonlinear optical characteristics were explored using Q-switched Nd:YAG laser with a wavelength of 532 nm, exhibits Reverse saturable absorption (RSA) has been triggered by Two-Photon Absorption (2PA). The nonlinear absorption coefficient (β) of MINB crystal increased with concentration of solution, while the optical limiting threshold decreased with higher MINB concentrations, showcasing its intriguing properties and potential applications. We exploited First-principles density functional theory and ab-initio molecular dynamics simulations to investigate the electrical and optical characteristics of the MINB material. We establish that this material exhibits semiconductor properties, characterized by an energy band gap of 2.86 eV and notable absorption in the Ultraviolet (UV) light spectrum. [ABSTRACT FROM AUTHOR]

A single crystal of L-Alanine hydrogen ortho borate measuring 7 × 13 × 20 mm3 was successfully grown using slow solvent evaporation method at room temperature. Structural characterization of the grown crystal was determined by single crystal X-ray diffraction. The chemical composition of the grown crystal was identified by EDAX analysis. The functional groups were identified using FTIR spectroscopy. UV–Vis–NIR spectral studies were carried out to analyze the optical absorption, revealing low absorption in the wavelength region 212–1000 nm. The crystal exhibited excellent transparency throughout the visible region, with an optical band gap of 5.8 eV. The grown crystal of L Alanine hydrogen ortho borate crystal displayed good second-order nonlinear optical susceptibilities, indicating the non-centrosymmetric nature of the crystal. Z-scan analysis revealed saturation absorption. Various parameters such as nonlinear refractive index, absorption coefficient and non-linear optical susceptibility were calculated, demonstrating excellent third order susceptibilities. The thermal behavior of the grown crystal was analyzed by TG/DSC that shows the grown crystal was thermally stable up to 255 °C. The laser damage threshold value of L-Alanine hydrogen ortho borate was found to be 42 mV for 1.2 mJ/pulse. These crystals exhibit exceptional nonlinear optical characteristics, making them ideal candidates towards advanced optical applications in mere future. [ABSTRACT FROM AUTHOR]

The Na3Nd(BO3)2-NdBO3 phase diagram was investigated by the solid-state synthesis and DSC methods. Na3Nd(BO3)2, Na3Nd2(BO3)3 and NdBO3 were grown by spontaneous crystallization from the Na2O-B2O3-NaF flux. Typical Nd3+ luminescence of 4F3/2 → 4I9/2 and 4F3/2 → 4I11/2 electron transitions at 875 nm and 1054 nm were registered. Maximum integral intensity of the luminescence was observed for Na3Nd2(BO3)3 crystals, more than twice that of NdBO3, Na3Nd(BO3)2. [ABSTRACT FROM AUTHOR]

Bis-[2-(3,4-dihydroxyphenyl)-4,5-diphenyl-1H-imidazol-3-ium] Oxalate ethanol solvate crystal has been isolated from slow solvent evaporation method and the structure was characterized by FT-IR, NMR and Single crystal XRD. The compound crystallizes in the triclinic space group P 1 ¯ with a = 7.7925(16), b = 10.716(3), c = 13.952(3), α = 106.545(5), β = 97.514(5), γ = 110.152(5), V = 1014.0(4) Å3 and Z = 1. The single crystal X-ray data of the compound confirms two proton transfers from an oxalic acid to the pyrimidine-type-nitrogen of two separate imidazole rings. The structure and symmetry of the Imidazolium Oxalate is dictated by N–H⋯O and O–H⋯O hydrogen bonding interactions and are confirmed by hydrogen bonding analysis and hirshfeld surface analysis. The partial double bond character in the imidazolium ring confirms delocalization across the molecular framework. The partial double bond character of the C–O bonds also confirms delocalization in the oxalate anion. The crystal is 3-dimensional structure, with crystal growth in all the crystallographic axis. Computational analysis [DFT, B3LYP/6-311G(d,p)] reveals close correlation of the constrained optimized structure with the experimental data. Imidazolium oxalate crystal form by the protonation of Imidazole compound and complex formation with oxalate ion. [ABSTRACT FROM AUTHOR]

In vitro biomineralization, carried out under laboratory conditions, provides scope for highly controlled crystallization events, at different stages of the formation reaction. This crystallization control is exerted using foreign substances or additives, which are usually organic compounds. Here, we have shown how with the use of homeopathic medicine Symphytum Q, the morphology of calcium carbonate is changed from its rhombohedral, the most stable morphology to spherical morphology, while the phase remains the same. A study has also been done on the formation of gypsum with varying parameters. [ABSTRACT FROM AUTHOR]

Monopotassium orthophosphate (MPOP) crystals in pure form and monopotassium orthophosphate crystals in doped form with non-essential amino acid L-serine (LSMPOP) are obtained by implementing slow evaporation solution growth techniques. The peaks of powder XRD graphical output, while comparing with the powder XRD pattern of pure MPOP, is found that 2θ values shifted slightly for L-serine-doped MPOP and this suggests that the formation of parent material is slightly disturbed by the dopant L-serine. The lattice constant and other crystal characteristics like volume, space group crystal system were analysed in detail by single crystal X-ray diffraction investigations and it is found that it belongs to I-42d space group and tetragonal structure. The infra-red Fourier transforms' spectral studies give information about the functional groups present in the pure and L-serine-doped parent material MPOP. The properties like optical energy gap, lower cut-off wavelength and transmittance were given by ultraviolet visible spectral inspections and the cut-off wavelength is found to be 382 nm for MPOP and 385 nm for LSMPOP, the band gap is found to be 2.85 eV for MPOP and 3.03 eV for LSMPOP. The microhardness of the title materials are calculated by Vickers microhardness studies. The electrical behaviours of MPOP and LSMPOP, such as dielectric constant, ac conductivity, impedance spectroscopy, activation energy are diagnosed and calculated by dielectric analysis. [ABSTRACT FROM AUTHOR]

Scalable deposition of high-efficiency perovskite solar cells (PSCs) is critical to accelerating their commercial applications. However, a significant number of defects are distributed at the buried interface of perovskite film fabricated by scalable deposition, exhibiting much negative influence on the efficiency and stability of PSCs. Herein, 2-(N-morpholino)ethanesulfonic acid potassium salt (MESK) is incorporated as the bridging layer between the tin oxide (SnO2) electron transport layer (ETL) and the perovskite film deposited via scalable two-step doctor blading. Both experiment and simulation results demonstrate that MESK can passivate the trap states of Sn suspension bonds, thereby enhancing the charge extraction and transport of the SnO2 ETL. Meanwhile, the strong interaction with uncoordinated Pb ions can modulate the crystal growth and crystallographic orientation of perovskite film and passivate buried defects. With employing MESK interface bridging, PSCs fabricated via scalable doctor blading in ambient condition achieve a power conversion efficiency (PCE) of 24.67%, which is one of the highest PCEs for doctor-bladed PSCs, and PSC modules with an active area of 11.35 cm2 achieve a PCE of 19.45%. Furthermore, PSCs exhibit excellent long-term stability, and the unpackaged target device with a storage of 1680 h in ambient condition (25 °C and humidity of 30% relative humidity (RH)) can maintain more than 90% of the initial PCE. The research provides a strategy for constructing a high-performance interface bridge between SnO2 ETL and perovskite film, and achieving efficient and stable large-area PSCs and modules fabricated via scalable doctor-blading process in ambient condition. [ABSTRACT FROM AUTHOR]

Mechanisms relating to growth and/or compositional modification of zircon occur at the atomic scale. For felsic igneous systems, processes responsible for growth patterns in zircon have previously remained elusive as the volume of material needed to analyze these compositional features using traditional in-situ methods is considerably larger than the typical sub-micron scale distribution of trace elements. To illuminate some of these driving forces, we characterize and quantify minor and trace element concentrations in igneous zircon grains by combining methods of cathodoluminescence (CL) imaging, electron microprobe microanalysis (EMPA) elemental maps for Hf, Y, Yb and U or Th, and atom probe tomography (APT). We focus on igneous zircon from the Chon Aike Silicic Large Igneous Province (Patagonia) that provide novel insights into (1) dissolution and re-crystallization during crustal anatexis, (2) crystallization to produce oscillatory zonation patterns that are typical of igneous zircons, and (3) the incorporation of trace element impurities (e.g., P, Be, and Al) at the nanoscale. Significantly, these APT volumes provide nanoscale sampling of boundaries between oscillatory growth zones in an igneous zircon to reveal compositional zoning of Y and, to a lesser extent P, which appear as high-angle, planar features. These concentration boundaries measured on the order of 10 to 12 nm are difficult to reconcile with proposed mechanisms for generating fine-scaled oscillations. Lastly, we fit diffusional profiles to measured Y concentrations to provide an estimate on the maximum timescales of zircon growth prior to eruption, as a function of the temperature at which diffusion occurred. When combined with known pressure-temperature-time paths for the magmatic system considered, these extremely short diffusion profiles that are resolvable by APT provide a powerful method to constrain timescales of crystal growth. [ABSTRACT FROM AUTHOR]

A single crystal of L-lysine iodide (LLI) was created by utilizing a room-temperature slow evaporation approach. The monoclinic of the crystal lattice system was confirmed by estimating the lattice parameters of the synthesized single crystals using single crystal X-ray diffraction analysis. The crystalline structure and planar indexing were confirmed by powder XRD. In order to confirm that the produced LLI crystals included functional groups, the FT-IR spectra were analyzed. Spectra of visible, near-infrared, and ultraviolet light (ranging from 200 to 1100 nm) were analyzed and the cutoff wavelength of 268 nm. Vickers microhardness tester was used to find out how strong the formed crystal was mechanically stable. From 50 Hz to 3 MHz, the dielectric response of the manufactured crystal was studied at different temperatures. Thermogravimetric analysis used to look at the thermal characteristics. Human pathogens were the primary focus of antimicrobial research. Using scanning electron microscopy (SEM), the surface characteristics of the generated crystal were examined. The produced LLI crystal was recommended for use in opto-electronic and biological applications. [ABSTRACT FROM AUTHOR]

Organic solvents host the synthesis of high-value crystals used as pharmaceuticals and optical devices, among other applications. A knowledge gap persists on how replacing the hydrogen bonds and polar attraction that dominate aqueous environments with the weaker van der Waals forces affects the growth mechanism, including its defining feature, whether crystals grow classically or nonclassically. Here we demonstrate a rare dual growth mode of etioporphyrin I crystals, enabled by liquid precursors that associate with crystal surfaces to generate stacks of layers, which then grow laterally by incorporating solute molecules. Our findings reveal the precursors as mesoscopic solute-rich clusters, a unique phase favored by weak bonds such as those between organic solutes. The lateral spreading of the precursor-initiated stacks of layers crucially relies on abundant solute supply directly from the solution, bypassing diffusion along the crystal surface; the direct incorporation pathway may, again, be unique to organic solvents. Clusters that evolve to amorphous particles do not seamlessly integrate into crystal lattices. Crystals growing fast and mostly nonclassically at high supersaturations are not excessively strained. Our findings demonstrate that the weak interactions typical of organic systems promote nonclassical growth modes by supporting liquid precursors and enabling the spreading of multilayer stacks. Organic solvents are used to produce high-value crystals such as pharmaceuticals, organic semiconductors, and optical devices, but our understanding of the fundamental processes of crystal growth from organic solutions is limited. Here, the authors use time-resolved in situ atomic force microscopy to show a nonclassical, dual growth mode of etioporphyrin I crystals from mesoscopic solute-rich clusters. [ABSTRACT FROM AUTHOR]

Microscopic evaluation is one of the most effective methods in materials research. High-quality images are essential to analyze microscopic images using artificial intelligence. To overcome this challenge, we propose the machine learning of "fake micrographs" in this study. To verify the effectiveness of this method, we chose to analyze the optical microscopic images of the crystal growth process of a Ge thin film, which is a material in which it is difficult to obtain a contrast between the crystal and amorphous states. By learning the automatically generated fake micrographs that mimic the crystal growth process, the machine learning model can now identify the low-resolution real micrographs as crystalline or amorphous. Comparing the three types of machine learning models, it was found that ResUNet ++ exhibited high accuracy, exceeding 90%. The technology developed in this study for the automatic and rapid analysis of low-resolution images is widely helpful in material research. [ABSTRACT FROM AUTHOR]

In this paper, the N,N′-dicyclohexylterephthalamide (DCHT) with various morphologies and sizes was prepared by antisolvent precipitation at room temperature, and DCHT single crystals were also grown. Among them, DCHT crystals precipitated from deionized water (H2O), alcohol (C2H5OH) and N′N-dimethylformamide (DMF) are particle-like crystallites (DCHT-H2O), cuboid (DCHT-C2H5OH) and large rectangular crystals (DCHT-DMF), respectively. The powder XRD results show that the (002) plane is the dominant growth plane of the DCHT crystals, and the diffraction peak intensity of (100) plane is negatively correlated with the size of the DCHT crystals. The single-crystal XRD results show that the minimum distance between the two nearest DCHT molecules is the hydrogen bond distance (2.21 Å), and the (100) crystal plane is the plane of hydrogen bonding between DCHT molecules. Thus, it is speculated that the hydrogen bonding interaction is the main driving force for the growth of DCHT crystals. Further, the effect of different morphologies and sizes of DCHT on isotactic polypropylene (iPP) crystallization was investigated. Non-isothermal crystallization studies revealed that the DCHT size plays a decisive role in increasing the crystallization temperature of iPP. Through isothermal crystallization, it was found that the upper critical temperature of β-α growth "transition" of iPP could be related to the morphology of DCHT. Finally, the iPP film was attached to the surface of DCHT single crystal, and its crystallization behavior was studied. It is confirmed that the (001) plane is the epitaxial plane of DCHT to the β-iPP molecular chain, while the epitaxial plane of β-iPP is the (110) plane. [ABSTRACT FROM AUTHOR]

Rechargeable sodium-chlorine (Na-Cl2) batteries show high theoretical specific energy density and excellent adaptability for extreme environmental applications. However, the reported cycle life is mostly less than 500 cycles, and the understanding of battery failure mechanisms is quite limited. In this work, we demonstrate that the substantially increased voltage polarization plays a critical role in the battery failure. Typically, the passivation on the porous cathode caused by the deposition of insulated sodium chloride (NaCl) is a crucial factor, significantly influencing the three-phase chlorine (NaCl/Na+, Cl-/Cl2) conversion kinetics. Here, a self-depassivation strategy enabled by iodine anion (I-)-tuned NaCl deposition was implemented to enhance the chlorine reversibility. The nucleation and growth of NaCl crystals are well balanced through strong coordination of the NaI deposition-dissolution process, achieving depassivation on the cathode and improving the reoxidation efficiency of solid NaCl. Consequently, the resultant Na-Cl2 battery delivers a super-long cycle life up to 2000 cycles. An iodine-induced self-depassivation strategy extends Na-Cl2 battery life to 2000 cycles by forming high-reactivity NaCl and lowering the chlorine conversion polarization, which successfully solves a key failure mechanism for superior reversibility. [ABSTRACT FROM AUTHOR]

Crystallization occurs as dissolved substances gradually solidify into crystal layers within a liquid, which can increase the capability of fluids to transfer heat. In this study, the growth of crystal layer in nanofluids produced from carbon-based effervescent tablets was examined. The tablets were fabricated by combining multi-walled carbon nanotubes (MWCNTs), sodium dodecyl sulfate (SDS), sodium phosphate monobasic (NaH2PO4), and sodium carbonate (Na2CO3). The effervescent tablets were formulated with MWCNTs, NaH2PO4, and Na2CO3 at a weight ratio of 1:5.1:2.26, respectively. These tablets were then immersed in distilled water (DW) and seawater (SW) to produce 0.05 vol.% to 0.15 vol.% MWCNT suspensions. Then, the dispersion stability, thermal conductivity, and crystal layer growth of the nanofluids were characterized. The results showed that the DW-based nanofluids were more stable than their SW-based counterparts. Additionally, the 0.05 vol.% DW-based suspension exhibited greater long-term stability than those of the 0.15 vol.% suspensions, whereas the SW-based nanofluid exhibited the opposite behaviour. The greatest increases in thermal conductivity were 3.29% and 3.13% for 0.15 vol.% MWCNTs in DW and SW, respectively. The crystallization process occurred in nanofluids that contained more than 0.05 vol.% MWCNTs and exhibited a greater growth rate in SW-based suspensions with high effervescent agent concentrations. [ABSTRACT FROM AUTHOR]

The existence of cavitation zones on the faces of a growing lactose crystal and the driving role of cavitation in the crystal growth have been substantiated. It is shown that the most favorable conditions for the conversion of dissolved lactose into the crystalline state are formed around crystal edges in the phase transition zones. The size of the phase transition zone of the crystallizing substance is calculated and compared with the available data on the sizes of crystalline nuclei. The radii of the cavitation zones were found to be r2 ~ 7 nm (for a crystal with a size of 60.5 µm, at a temperature of 30°C and supersaturation of 0.55) and r2 ~ 30 nm (for a 84-µm crystal, at a temperature of 50°C and supersaturation of 1.88). A mathematical model of the growth rate of lactose crystal in a supersaturated solution is proposed. The possibility of studying the crystallization mechanisms and determining the growth rate of lactose crystals based on the theory of dynamic interaction bodies and liquids by A.Y. Milovich is substantiated. [ABSTRACT FROM AUTHOR]

The close intertwining of equilibrium and nonequilibrium thermodynamic representations and transitions between two limiting principles of thermodynamics: the second beginning and the principle of least coercion (minimum entropy production in the stationary regime) constitute the main content of the phenomenological theories of crystal growth. The difference of the basic postulates of two sections of thermodynamics forces to discuss the problems of reversibility and irreversibility of time, scales of observed phenomena, and rules of conjugation of thermodynamic forces and flows in theories of crystal growth. A variant of the solution of some conjugation problems is shown on the example of the fluctuation model of dislocation crystal growth, which is based on the stationary isothermal process of thermodynamic free energy fluctuations. In the case of the limiting mode of adsorption of impurities on the crystal face according to the Langmuir model, the free-energy fluctuations characterized by the absence of the memory effect make it possible to identify three chemical potentials of building particles, which determine the corresponding values of solution supersaturations realized at different scale levels at the growing crystal face containing a screw dislocation. The supersaturations control quasi-equilibrium and nonequilibrium thermodynamic processes that constitute a unified dislocation mechanism of crystal growth. [ABSTRACT FROM AUTHOR]

The results of the preparation and ground testing of the space experiment for growing Ge(Ga) crystals, planned on board the multifunctional laboratory module as a part of the ISS RS are reported. Under the conditions simulating microgravity, the features of the formation of concentration inhomogeneity in the form of striations when growing crystals under various thermal conditions (in the presence or absence of a free melt surface (Marangoni convection)), as well as when changing technological parameters (variations in growth rate) are investigated. Based on the obtained results of metallographic and electrophysical studies, conclusions are drawn on the peculiarities of the influence of the technological parameters of the crystallization process on the structural perfection of crystals grown under microgravity conditions. [ABSTRACT FROM AUTHOR]

Context: Ammonium perchlorate (NH4ClO4, abbreviated as AP) has the advantages of high oxygen content, high density, and good compatibility, and has significant application prospects in the field of energetic materials. The crystal morphology has a great influence on the properties and sensibility of energetic materials, and a single experimental means is difficult in exploring the crystals; therefore, the crystal morphology of AP is investigated using molecular dynamics simulation complemented with experiments, to theoretically analyze the differences in AP crystal habit and the interactions between solvent molecules and the main growing crystal surfaces of AP. The results show that AP crystal is mainly composed of five independent crystal surfaces (0 0 1), (0 1 0), (1 0 0), (1 0 1), and (1 0 −1) in vacuum using the BFDH laws, with (0 0 1) surface being the main growth crystal surface. In contrast, in H2O solvent, the (1 0 1) and (1 0 −1) surfaces disappear, and the AP mainly consists of (0 0 1), (0 1 0), and (1 0 0) surfaces with a rectangular shape. The crystal morphology obtained from theoretical prediction is in good agreement with that obtained from experimental culture. This paper can provide a new idea for the cultivation and preparation of AP large crystals, and promote the application of AP crystals in energetic materials. Methods: The crystal morphologies of AP in vacuum and H2O solvent under Dreiding force field were predicted based on attachment energy model by using molecular dynamics method in Materials Studio 2019 software. The entire molecular dynamics simulation was carried out under the NTV system, the temperature control method was selected as Anderson, and the system temperature was set to 298 K. The simulation time was set to 40 ps, the step size was set to 1 fs, and the data were outputted every 5000 steps. [ABSTRACT FROM AUTHOR]

Hybrid halide perovskites (HHPs) are very promising absorber materials for solar cells due to their high power conversion efficiency and the low-cost solution-based processing methods. We applied small angle X-ray scattering to MAPbI3, FAPbI3 and MAPbBr3 precursor solutions in different solvents (GBL, DMF, and mixtures) to gain a deeper understanding of the building blocks during the early stage of HHP formation. We present a core–shell model where the core is formed by [PbX6] octahedra surrounded by a shell of solvent molecules, which explains the arrangement of the precursors in solution and how the solvent and the halide influence such arrangement. [ABSTRACT FROM AUTHOR]

Context: Ammonium perchlorate (NH4ClO4, abbreviated as AP) has the advantages of high oxygen content, high density, and good compatibility, and has significant application prospects in the field of energetic materials. The crystal morphology has a great influence on the properties and sensibility of energetic materials, and a single experimental means is difficult in exploring the crystals; therefore, the crystal morphology of AP is investigated using molecular dynamics simulation complemented with experiments, to theoretically analyze the differences in AP crystal habit and the interactions between solvent molecules and the main growing crystal surfaces of AP. The results show that AP crystal is mainly composed of five independent crystal surfaces (0 0 1), (0 1 0), (1 0 0), (1 0 1), and (1 0 −1) in vacuum using the BFDH laws, with (0 0 1) surface being the main growth crystal surface. In contrast, in H2O solvent, the (1 0 1) and (1 0 −1) surfaces disappear, and the AP mainly consists of (0 0 1), (0 1 0), and (1 0 0) surfaces with a rectangular shape. The crystal morphology obtained from theoretical prediction is in good agreement with that obtained from experimental culture. This paper can provide a new idea for the cultivation and preparation of AP large crystals, and promote the application of AP crystals in energetic materials. Methods: The crystal morphologies of AP in vacuum and H2O solvent under Dreiding force field were predicted based on attachment energy model by using molecular dynamics method in Materials Studio 2019 software. The entire molecular dynamics simulation was carried out under the NTV system, the temperature control method was selected as Anderson, and the system temperature was set to 298 K. The simulation time was set to 40 ps, the step size was set to 1 fs, and the data were outputted every 5000 steps. [ABSTRACT FROM AUTHOR]

The nucleation and growth mechanism of nanoparticles is an important theory, which can guide the preparation of nanomaterials. However, it is still lacking in direct observation on the details of the evolution of intermediate state structure during nucleation and growth. In this work, the evolution process of bismuth nanoparticles induced by electron beam was revealed by in-situ transmission electron microscopy (TEM) at atomic scale. The experimental results demonstrate that the size, stable surface and crystallographic defect have important influences on the growth of Bi nanoparticles. Two non-classical growth paths including single crystal growth and polycrystalline combined growth, as well as, corresponding layer-by-layer growth mechanism along {012} stable crystal plane of Bi nanoparticles with dodecahedron structure were revealed by in-situ TEM directly. These results provide important guidance and a new approach for in-depth understanding of the nucleation and growth kinetics of nanoparticles. [ABSTRACT FROM AUTHOR]

Triglycine sulfate (TGS) crystals are pyroelectric crystals that exhibit ferroelectricity in a room-temperature environment. They have application as infrared detector elements. In this study, it was found that irradiation with 40-GHz electromagnetic waves accelerates the growth of TGS crystals, with a growth rate about 2.2 times faster than that without irradiation. This leads to a reduction in process time and therefore crystals that will be used as elements in the production of detectors can be obtained more quickly. The TGS crystals were irradiated with a CO2 laser at a wavelength of 10.6 μm. The maximum voltage value obtained was about 0.24 V, the photosensitivity was 24.7 V/W, and the noise equivalent power (NEP) was 2.7 × 10−8 W/Hz½. In addition, it was confirmed that the sensitivity increased with decreasing area of the crystal. These results show that TGS crystals grown under electromagnetic irradiation can be used as infrared detector elements. [ABSTRACT FROM AUTHOR]

In recent years, Sn-Bi solder has been widely used in the electronic packaging industry due to its low melting point. However, the segregation and coarsening of Bi will degrade the mechanical properties of solder joints. In this paper, the shear strength of Sn-Bi/(111)Cu joints is enhanced by refining the distribution of Bi in the composite solder. Bi diffuses in the Sn-Sn58Bi layered composite structure in the reflow process, resulting in inhibition of coarsening. In addition, the growth behavior and orientation of Cu6Sn5 in Sn58Bi/(111)Cu and Sn-Sn58Bi/(111)Cu solder joints are also investigated. [ABSTRACT FROM AUTHOR]

V2O5–TeO2 glass–ceramics (VTGC) were prepared by controlled annealing of the V2O5–TeO2 glass (VTG), which illustrates a parent glass matrix with a single charge carrier. The annealing proceeded at six temperatures selected between the glass transition and the maximum of the first crystallization process to obtain various nanocrystallite sizes. Heat treatment caused an increase in DC conductivity by 2.5–3.5 (250–285 °C) order of magnitude. Using thermal analysis, the crystal growth process was determined to be 1D. Structural studies show that the obtained materials are partially amorphous and polycrystalline with nanometer-sized crystallites. Subtle thread-like structures were observed using conductive AFM. The activation energy of the conduction process decreased from 0.38 eV in VTG to 0.18–0.11 eV (250–285 °C) in VTGC. The radii of crystallites were calculated based on the theoretical model of electron hopping between connected semiconducting nanocrystallites and vary between 1.7 and 2.8 nm (250–285 °C). Thermoelectric studies indicate constant carrier concentration. Features characteristic of small polaron hopping-governed materials were observed. We suggest V3O7 nanocrystals as conductive media in VTGC. [ABSTRACT FROM AUTHOR]

The lithium niobate–lithium tantalate solid solution's phase diagram was investigated using experimental data from differential thermal analysis (DTA) and crystal growth. We used XRF analysis to determine the elemental composition of the crystals. The Neumann–Kopp rule provided essential data for the end members lithium niobate (LN) and lithium tantalate (LT). The heats of fusion of the end members, given by DTA measurements, are 103 kJ/mol at 1531 K for LN and 289 kJ/mol at 1913 K for LT. These values were used as input parameters to generate the data. This data served as the basis for calculating a phase diagram for LN-LT solid solutions. Finally, based on the experimental data and a thermodynamic solution model, the Calphad Factsage module optimized the phase diagram. We also generated thermodynamic parameters for Gibbs' excess energy of the solid solution. A plot of the segregation coefficient as a function of Ta concentration was derived from the phase diagram. [ABSTRACT FROM AUTHOR]

This paper explores the optimization of critical parameters in the Czochralski (CZ) crystal growth process, a key technique in semiconductor device manufacturing. The CZ system involves the melting of high-purity polycrystalline silicon and controlled growth of a single-crystal ingot. This process relies on key variables such as the thermal shield thickness, shield gap size, cooling jacket length, crucible dimensions, and rotation speed. A computational model was applied to simulate heat transfer, fluid flow, and radiation heat exchange within the CZ system. The model was validated using experimental data, which demonstrated its precision in predicting crystal-front deflection and heater power. The results highlight the substantial impact of increasing the thermal shield thickness on the crystal-pulling speed and uniformity. Greater cooling jacket lengths increased the cooling rate, which increased the pulling speed, although more heater power was required. The shield gap size had negligible effects, and variations in the heater power ratio showed minimal impact. The optimal combination of parameters led to significantly improved crystal-pulling speed and reduced power consumption, making it a compelling choice for enhanced CZ crystal growth in semiconductor manufacturing. [ABSTRACT FROM AUTHOR]

Droplet encapsulations using liquid or solid shells are of significant interest in microreactors, drug delivery, crystallization, and cell growth applications. Despite progress in droplet-related technologies, tuning micron-scale shell thickness over a large range of droplet sizes is still a major challenge. In this work, we report capillary force assisted cloaking using hydrophobic colloidal particles and liquid-infused surfaces. The technique produces uniform solid and liquid shell encapsulations over a broad range (5–200 μm shell thickness for droplet volume spanning over four orders of magnitude). Tunable liquid encapsulation is shown to reduce the evaporation rate of droplets by up to 200 times with a wide tunability in lifetime (1.5 h to 12 days). Further, we propose using the technique for single crystals and cell/spheroid culture platforms. Stimuli-responsive solid shells show hermetic encapsulation with tunable strength and dissolution time. Moreover, scalability, and versatility of the technique is demonstrated for on-chip applications. Encapsulated liquids are important for several microreactor applications, including (bio)chemistry in confined spaces. Here, the authors report on oil-infused particle shells that allow control of shell thickness, stability, and permeability for applications in crystal growth and cell cultivation. [ABSTRACT FROM AUTHOR]

Purpose: Employing polymer additives is an effective strategy to realize the manipulation of polymorphic transformation. However, the manipulation mechanism is still not clear, which limit the precise selection of polymeric excipients and the development of pharmaceutical formulations. Methods: The solubility of cimetidine (CIM) in acetonitrile/water mixtures were measured. And the polymorphic transformation from CIM form A to form B with the addition of different polymers was monitored by Raman spectroscopy. Furthermore, the manipulation effect of polymers was determined based on the results of experiments and molecular simulations. Results: The solubility of form A is consistently higher than that of form B, which indicate that form B is the thermodynamically stable form within the examined temperature range. The presence of polyvinylpyrrolidone (PVP) of a shorter chain length could have a stronger inhibitory effect on the phase transformation process of metastable form, whereas polyethylene glycol (PEG) had almost no impact. The nucleation kinetics experiments and molecular dynamic simulation results showed that only PVP molecules could significantly decrease the nucleation rate of CIM, due to the ability of reducing solute molecular diffusion and solute–solute molecular interaction. A combination of crystal growth rate measurements and calculations of the interaction energies between PVP and the crystal faces of CIM indicate that smaller molecular weight PVP can suppress crystal growth more effectively. Conclusion: PVP K16-18 has more impact on the stabilization of CIM form A and inhibition of the phase transformation process. The manipulation mechanism of polymer additives in the polymorphic transformation of CIM was proposed. [ABSTRACT FROM AUTHOR]

The second formation stage of a surface martensite (SM) crystal is associated with a layer-by-layer extension of its faces. A dynamic pattern of every layer formation is similar to a rapid crystal growth in the first stage. The role of dislocation nucleation centers belongs to the dislocations framing the crystal-face surfaces. By the example of the (10-1) face it is shown that the proposed dynamic mechanism is compatible with the observed polar growth of the SM crystal trace on the (100) surface of the sample and the range of its visually observed growth. [ABSTRACT FROM AUTHOR]

In this paper, the melting memory effect generated by a novel cyclic thermal treatment protocol with form II as "seeds" on the polymorphic transformation in isotactic polybutylene-1(iPB-1) was investigated. Polar Optical Microscope (POM), wide angle X-ray diffraction (WAXD) and Fourier transform infrared spectroscopy (FTIR) were used to study the changes of morphology and crystal form II → I transition during aging. Selected crystallization temperature (Tsc) and melting temperature (Tsm) were applied to generate residual nuclei of form II. Both cycled and uncycled samples were analyzed to demonstrate the formation of crystal I and polymorphic transformation. The results indicate that the melting memory has a significant effect on tetragonal modification, leading to an increased nucleation density and an accelerated nucleation speed. The ordered chain sequences in crystal II initiated the formation of crystal nuclei of form I, resulting in a rapid conversion and increased transition degree during the hexagonal crystal growth. Form I was found to have two formation pathways, including the transformation of the unstable crystal form II and the direct formation from residual crystal and melt, which have been rarely discussed before and may shed light on understanding of crystal formation mechanism in polymorphism polybutene-1. [ABSTRACT FROM AUTHOR]

Features of the crystallization of various compounds on the Nafion polymer substrate from supersaturated aqueous solutions is studied by XRD. The solutions are prepared from natural deionized and deuterium-depleted water. It was earlier established that the swelling of Nafion in natural deionized water clearly demonstrates effects caused by the partial uncoiling of polymer fibers into the liquid volume, but no such effects were observed in deuterium-depleted water. The ab initio calculations performed in the present work show that the uncoiling of lateral Nafion chains with terminal –SO3H groups and the dissociation of these groups with subsequent formation of hydronium ions and structural anionic residues are energetically favorable in the case of the contact with a sufficient amount of water molecules. The influence of these factors on the process of crystal formation on polymer substrates is studied. It is established that the effect of partial uncoiling of polymer chains indeed affects the crystallization, and does it in different ways, depending on the crystal structure. Thus, no differences between XRD patterns of crystals grown on smooth and polymer substrates are observed for the monoclinic lattice of sodium acetate trihydrate. In the case of copper sulfate (with either CuSO4·5H2O pentahydrate crystals (triclinic crystal system) or CuSO4·3H2O trihydrate crystals (monoclinic crystal system)), copper sulfate trihydrate and pentahydrate are formed on the polymer and smooth substrates, respectively. None of the studied crystals exhibited differences between smooth and polymer substrates for the supersaturated solutions based on deuterium-depleted water, and in both cases a triclinic crystal system of the CuSO4·5H2O pentahydrate precipitate is identified for the CuSO4 aqueous solution. For sucrose, the precipitate amorphization upon the deposition onto the Nafion plate is detected. A theoretical model is proposed to explain the effect of partial polymer chain uncoiling on the growth of crystals, depending on their crystal system, unit cell parameters, and the volumetric ratio of hydrophilic and hydrophobic fragments in the molecular structure. [ABSTRACT FROM AUTHOR]

We study the single crystal growth and the electronic properties of TbIrIn5. The single crystals of TbIrIn5 were grown using the flux method. The analysis of the X-ray diffraction pattern shows high-quality single crystals formed in a tetragonal crystal structure. A trace of In-flux was also found in the data. Temperature and field-dependent magnetic measurements exhibit strong anisotropy and antiferromagnetic ordering with a Néel temperature of 43.2 K. The estimated Tb-moment from the data in the paramagnetic regime is found to be close to its free ion value. A strong diamagnetic behaviour and sharp resistivity drop typical of the superconducting phase is observed below 2.6 K which may have a link to the trace of indium present in the system. Further studies are required to ascertain this finding. [ABSTRACT FROM AUTHOR]