In Laue's dynamical theory of diffraction, the boundary conditions claim to introduce a mathematical plane instead of the discrete atomic surface of the crystal. This assumption is analysed from the point of view of Ewald's theory based on the microscopic discrete model of a crystal, where no boundary conditions are needed.
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http://dx.doi.org/10.1107/s0108767301012697 | DOI Listing |
Sci Rep
January 2025
Department of Oral & Maxillofacial Surgery and Diagnostic Sciences, Faculty of Dentistry, Taif University, 21944, Taif, Saudi Arabia.
This study investigates the use of machine learning models to predict solubility of rivaroxaban in binary solvents based on temperature (T), mass fraction (w), and solvent type. Using a dataset with over 250 data points and including solvents encoded with one-hot encoding, four models were compared: Gradient Boosting (GB), Light Gradient Boosting (LGB), Extra Trees (ET), and Random Forest (RF). The Jellyfish Optimizer (JO) algorithm was applied to tune hyperparameters, enhancing model performance.
View Article and Find Full Text PDFTalanta
January 2025
Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia.
Annealing plays a crucial role for in enhancing the gas sensing properties of MOF-derived TiO (MIL-125). Generally, TiO transforms into different polymorphs (anatase, rutile, and brookite) during annealing, each with unique crystal structures and gas sensing properties. The aim of this research was to investigate the impact of annealing (500-650 °C) on the properties of MIL-125, which had not been previously studied.
View Article and Find Full Text PDFMikrochim Acta
January 2025
Department of Biology, Faculty of Natural Sciences, University of Tabriz, Tabriz, Iran.
MILs (Materials Institute Lavoisier), as nanocarriers based on metal-organic frameworks (MOFs), are one of the most advanced drug delivery vehicles that are now a major part of cancer treatment research. This review article highlights the key features and components of MIL nanocarriers for the development and improvement of these nanocarriers for drug delivery. Surface coatings are one of the key components of MIL nanocarriers, which play the role of stabilizing the nanocarrier, pH-dependent drug release, increasing the half-life of the drug, and targeting the carrier.
View Article and Find Full Text PDFNat Commun
January 2025
State Key Laboratory of Advanced Design and Manufacturing Technology for Vehicle, College of Mechanical and Vehicle Engineering, Hunan University, Changsha, China.
Electrostriction is an important electro-mechanical property in poly (vinylidene fluoride) (PVDF) films, which describes the proportional relation between the electro-stimulated deformation and the square of the electric field. Generally, traditional methods to improve the electrostriction of PVDF either sacrifice other crystalline-related key properties or only influence minimal regions around the surface. Here, we design a unique electret structure to fully exploit the benefits of internal crystal in PVDF films.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Civil and Environmental Engineering, Rice University, Houston, TX, USA.
Gypsum (CaSO·2HO) plays a critical role in numerous natural and industrial processes. Nevertheless, the underlying mechanisms governing the formation of gypsum crystals on surfaces with diverse chemical properties remain poorly understood due to a lack of sufficient temporal-spatial resolution. Herein, we use in situ microscopy to investigate the real-time gypsum nucleation on self-assembled monolayers (SAMs) terminated with -CH, -hybrid (a combination of NH and COOH), -COOH, -SO, -NH, and -OH functional groups.
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