Crystal Research and Technology最新文献

The slow evaporation process is utilized to create an elevated quality grown crystal of 4-nitroaniline 4-aminopyridine (4NA4AP). A single crystal XRD measurement reveals that the crystal system has a monoclinic formation corresponding to the centro-symmetric space group P21/c. The powder XRD patterns confirm the generated crystal's high degree of crystallinity. In order to identify the distinct forms of vibration caused by the diverse functional groups contained in the crystal. UV–vis–NIR spectrometer display that the lower cut-off wavelength is 260 nm and bandgap energy value is 4.59 eV. The emission of wavelength 744 nm reveals near infrared color, examined with the aid of fluorescence investigations. The mechanical characteristics are strong-minded by a micro-hardness tester, which falls under the type of soft materials. TG-DSC studies are utilized to investigate the thermal stability of 4NA4AP crystal, and the DSC curve shows the crystal melting point at 340 °C. The molecular arrangement of the produced crystals is well-known through ¹H and ¹³C NMR spectroscopy. Particle size is examined by utilizing the DLS study. Make use of z-scan techniques, the third order optical property of the 4NA4AP crystal is examined. The developed 4NA4AP NLO single crystal is recommended for optoelectronic LEDs applications.

One of the non-essential amino acids, L-Glutamic Acid Hydrochloride (LGH) and Succinic acid (SA) doped L-Glutamic Acid Hydrochloride (LGH) is grown by the slow evaporation method. The grown, uncanny LGH and SA: LGH crystal is put through some characterizations like X-ray diffraction (XRD), UV–vis spectroscopy, Fourier transform infrared (FTIR) spectroscopy, Thermal Gravimetric Analysis (TGA) and Differential Thermal Analysis (DTA) and antimicrobial activity. The successfully grown L-Glutamic Acid Hydrochloride (LGH) and Succinic acid (SA) doped L-Glutamic Acid Hydrochloride (LGH) crystal's structure and space group are determined by X-ray diffraction. From Fourier transform infrared (FTIR) spectroscopy, the fundamental functional group can validated. The optical energy band gap of the semi-organic crystal of Pure LGH and SA: LGH is calculated by UV–vis spectroscopy. The thermal behavior of the grown crystals are interpreted by Thermal Gravimetric Analysis (TGA) and Differential Thermal Analysis (DTA). An antimicrobial appraisal reveals that the peculiar pure LGH and SA: LGH crystal is used to act against bacterial infections. Grown pure and SA: LGH crystal shows well resisting activity against various fungus such that Candida albicans, Candida parapsilosis,Aspergillus flavus. Eventually, Simple Harmonic Efficiency (SHG) is estimated with KDP crystal.

Additives play a pivotal role in enhancing the pharmaceutical crystallization by improving the properties of active pharmaceutical ingredients (APIs), such as crystal habit, crystal shape, particle size, and dissolution rates. This review explores the impact of Tween 80, a non-ionic surfactant, on the crystallization behavior of various APIs, focusing on its ability to optimize drug formulations. The study highlights that Tween 80 significantly influences crystal morphology, transforming irregular or needle-like crystals into more compact, uniform forms, improving flowability and tabletability. Additionally, Tween 80 effectively reduces particle size, enhancing the rate of dissolution of poorly soluble APIs, thereby improving bioavailability. When crystallized in the presence of Tween 80, most of the compounds do not exhibit any polymorphic transition, maintaining their original crystal forms. Being non-ionic in nature, Tween 80 doesn't produce the strongest of the interaction with the functionalities on the crystal facets, which results in it being unable to drastically affect morphology, growth rate and dissolution profile, in comparison to other additives like sodium lauryl sulphate (SLS), Polyvinylpyrrolidone (PVP) K-30, Polyethylene glycol (PEG) 4000, etc. Furthermore, the paper also highlights the importance of optimizing additive concentrations and explores spherical crystallization technique of quasi-emulsion solvent diffusion (QESD) for its role in forming spherical agglomerates, which display improved powder properties and processability. Computational studies utilizing molecular dynamics simulations, BFDH (Bravais-Fridel, Donnay-Harker) morphology predictions, and attachment energy models offered valuable insights into the molecular-level interactions between Tween 80 and APIs, clarifying its role in shaping crystal morphology and controlling growth patterns.

This study systematically investigates the influence of twin boundaries on dislocation motion, strength response characteristics under different strain rates, and the regulatory effects of twin density and distribution on macroscopic mechanical properties using molecular dynamics (MD) simulations. The results reveal that the high yield strength of the {11-21}<11-26> nanotwin model arises from the combined effects of strong interfacial obstruction, slip system restriction, full dislocation-dominated deformation mechanisms, and polycrystalline synergy. At room temperatures, reduced thermal vibrational energy requires dislocations to overcome higher local atomic stress barriers. Elevated temperatures induce atomic stress relaxation and interfacial softening, leading to reduced average stress. Under high strain rates, stress distribution diffuses into grain interiors, whereas low strain rates concentrate atomic stress peaks at twin boundaries and dislocation pileup fronts. These findings provide theoretical insights for designing high-strength, high-toughness titanium alloys and advance nanotwin engineering in extreme-environment materials.

The chemical reaction of 7-acetyl-6-hydroxy-3-mercapto-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with N-(naphthalene-1-yl)-2-chloroacetamide in ethanol in the presence of anhydrous sodium acetate results in the synthesis of a 5,6,7,8-tetrahydroisoquinoline derivative with name 7-Acetyl-4-cyano-1,6-dimethyl-6-hydroxy-8-phenyl-3-[N-(naphthalen-1-yl)carbamoylmethylthio]-5,6,7,8-tetrahydroisoquinoline (ACCT). The synthesized compound is characterized by FT-IR, ¹H, and ¹³C NMR spectroscopy. Furthermore, the crystal structure is verified by single crystal X-ray diffraction (XRD), which shows that the molecular configuration of ACCT is stabilized by N─H $�\text{…}$ N bonding. Infinite C(11) molecular chains are formed by O─H $�\text{…}$ O bonding that runs along the b-axis, and consecutive chains are further interlinked by C─H $�\text{…}$ O bonding. Hirshfeld surface analysis reveals the role of intermolecular interaction in crystal packing, where H $�\text{…}$ H and C—H $�\text{…}$ O interactions have notable percentage contributions. Dispersioninteractions provides the dominant stabilization for supramolecular assembly, followed in significance by electrostatic interactions. Electronic structure calculations and aromaticity analysis reveal the reactivity of the synthesized compound at the M062x/def2tzvp method. With the help of DFT simulations, the crucial role of van der Waals forces and charge transfer in modifying optical and non-linear optical (NLO) properties has been underscored. Ab initio molecular dynamics study reveals the thermodynamic and kinetic behavior at room temperature.

This study systematically investigates the impact of varying Pd content (0 at% to 50 at%) on the mechanical stability, elastic properties, and electronic structure of PdCu alloys using first-principles calculations based on density-functional theory. The results reveal that increasing Pd content leads to a linear increase in lattice constant and a decrease in structural stability, as indicated by binding energy and enthalpy of formation. Elastic modulus variations with Pd content are nonlinear, with distinct trends at low (<20 at%), intermediate (20–40 at%), and high (>40 at%) Pd contents. The electronic structure analysis shows that the bonding electrons are mainly concentrated between -5 and 0 eV, with resonance peaks contributed by Cu 3d and Pd 4d orbitals. Increasing Pd content elevates the density of states at the Fermi level, correlating with reduced structural stability. These findings provide insights into the composition–structure–performance relationships of PdCu alloys, crucial for their application in extreme environments.

Density functional theory (DFT) is employed by using Perdew–Burke–Ernzerhof (PBE) function in the generalized gradient approximation (GGA) framework to investigate the thermodynamic, electronic, mechanical, structural, elastic, and optical properties of the Dion Jacobson (DJ) family member (LiBiNb₂O₇ and FrBiNb₂O₇) compounds. Thermodynamic properties have been determined by using the density function perturbation theory (DFPT) technique. In thermodynamic properties of LiBiNb₂O₇ and FrBiNb₂O₇, distinct zero-point energies 1.4025 and 1.2032 eV, respectively, are computed. For both compounds at 600 K, the heat capacity (Cv) approaches the Dulong-Petit limit values. The compounds have presented the indirect band gaps of 2.548 and 2.563 eV, respectively, indicating a semiconductor nature, which are ideal for optoelectronic applications. Highest peak values of optical conductivity (6–7 fs⁻¹), absorption coefficient (10⁵ cm⁻¹), dielectric function (5–10), and refractive index (3–3.5) are reported in visible and near UV regions. Elastic constants are used to calculate mechanical properties, which further confirm the mechanical stability of these compounds by Born stability criteria and have predicted the ductile nature of these compounds by B/G > 1.75. Moreover, the mechanical properties show their applicability for flexible optoelectronic applications. This article provides useful information about the strategy and advancement of compounds appropriate for next-generation solar cell devices.

The inverse design of materials represents a pivotal technology in the domains of materials science and information engineering. It facilitates the prediction of material properties and structures from desired functionality, thereby accelerating the development of new materials. Nevertheless, conventional material design methodologies frequently necessitate the utilization of extensive computational simulations and experiments, which are inherently time-consuming and resource-intensive. A novel approach to materials inverse design is put forth, namely a rotationally invariant crystallographic representation (RICR) coupled with a variational autoencoder (VAE) generative model. The RICR effectively encapsulates the salient features of the crystal structure while preserving rotational invariance through the incorporation of rotational coordinate features. By conducting inverse design experiments on data from the Materials Project database, new crystal materials with user-specified band gaps and formation energies are successfully design and validated. The results demonstrate that RICR achieves improvements in reconstruction accuracy, performance in mapping regression branch attributes, and the success rate of generating target crystal designs. These findings indicate the effectiveness of RICR in inverse materials design and suggest that this method can provide robust theoretical support for inverse design across diverse materials, thereby advancing the development and innovation of materials science.