Using the Jacobian matrix, we obtain a theoretical expression of rigidity and the density of states of two-dimensional amorphous solids consisting of frictional grains in the linear response to an infinitesimal strain, in which we ignore the dynamical friction caused by the slip processes of contact points. The theoretical rigidity agrees with that obtained by molecular dynamics simulations. We confirm that the rigidity is smoothly connected to the value in the frictionless limit. We find that there are two modes in the density of states for sufficiently small k_{T}/k_{N}, which is the ratio of the tangential to normal stiffness. Rotational modes exist at low frequencies or small eigenvalues, whereas translational modes exist at high frequencies or large eigenvalues. The location of the rotational band shifts to the high-frequency region with an increase in k_{T}/k_{N} and becomes indistinguishable from the translational band for large k_{T}/k_{N}.
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http://dx.doi.org/10.1103/PhysRevE.107.054902 | DOI Listing |
Nat Commun
January 2025
Institute for Materials Science, University of Stuttgart, D-70569, Stuttgart, Germany.
The knowledge of diffusion mechanisms in materials is crucial for predicting their high-temperature performance and stability, yet accurately capturing the underlying physics like thermal effects remains challenging. In particular, the origin of the experimentally observed non-Arrhenius diffusion behavior has remained elusive, largely due to the lack of effective computational tools. Here we propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at the density-functional-theory level.
View Article and Find Full Text PDFBMC Chem
January 2025
Energy Systems Engineering Department, Engineering Faculty, Adana Alparslan Türkeş Science and Technology University, 01250, Adana, Türkiye.
Although the antiallergic properties of compounds such as CAPE, Melatonin, Curcumin, and Vitamin C have been poorly discussed by experimental studies, the antiallergic properties of these famous molecules have never been discussed with calculations. The histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediate allergies and other pathophysiological diseases. In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing 100083, China; State Key Laboratory of Efficient Production of Forest Resources, Beijing Forestry University, Beijing 100083, China. Electronic address:
Due to the emphasis on the environmental and health issues caused by petroleum-based plastics, renewable lignocellulosic materials emerge as promising substitutes. However, their practical application remains hindered by unsatisfactory properties such as fragility and sensitivity to water. Dealing with the challenge of non-thermal processing of xylan and addressing the issue of performance degradation resulting from the hygroscopicity of materials.
View Article and Find Full Text PDFEur J Pharmacol
January 2025
State Key Laboratory of Frigid Zone Cardiovascular Diseases (SKLFZCD), Department of Pharmacology, College of Pharmacy, and Department of Cardiology, the Second Affiliated Hospital, Harbin Medical University, Harbin 150081, China; State Key Labratoray-Province Key Laboratories of Biomedicine-Pharmaceutics of China, and Key Laboratory of Cardiovascular Research, Ministry of Education, College of Pharmacy, Harbin 150081, China; Research Unit of Noninfectious Chronic Diseases in Frigid Zone (2019RU070), Chinese Academy of Medical Sciences, Harbin 150081, China. Electronic address:
Hyperlipidemia is a major risk factor for hypertension, coronary heart disease, diabetes and stroke, triggering an intensified research efforts into its prevention and treatment. Tetrahydroberberrubine (THBru) is a derivative of berberine (BBR) that has been shown to have higher bioavailability and lower toxicity compared to its parent compound. However, its impact on hyperlipidemia has not been fully explored.
View Article and Find Full Text PDFJ Chromatogr A
December 2024
Downstream Processing, Bioprocessing Technology Institute (BTI), Agency for Science, Technology and Research (A*STAR), 20 Biopolis Way, Centros #06-01 138668, Singapore. Electronic address:
Given the complexities of continuous bioprocessing, it is critical to thoroughly investigate the process parameters unique to multi-column chromatography (MCC) and their potential impacts. However, existing studies have focused on either loading densities or residence time at steady states only, and their combined impact on critical quality attributes (CQAs) especially during transient phases were less known. In this study, we investigated the impact of critical process parameters during both steady-state and transient phases (start-up, close-down, and intermediate perturbation) through full factorial design.
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