Metastability in liquids is at the foundation of complex phase transformation dynamics such as nucleation and cavitation. Intermolecular interaction details, beyond the equation of state, and thermal hydrodynamic fluctuations play a crucial role. However, most numerical approaches suffer from a slow time and space convergence, thus hindering the convergence to the hydrodynamic limit. This work shows that the Shan-Chen lattice Boltzmann model has the unique capability of simulating the hydrodynamics of the metastable state. The structure factor of density fluctuations is theoretically obtained and numerically verified to a high precision, for all simulated wave vectors, reduced temperatures, and pressures, deep into the metastable region. Such remarkable agreement between the theory and simulations leverages the exact implementation at the lattice level of the mechanical equilibrium condition. The static structure factor is found to consistently diverge as the temperature approaches the critical point or the density approaches the spinodal line at a subcritical temperature. Theoretically predicted critical exponents are observed in both cases. Finally, the phase separation in the unstable branch follows the same pattern, i.e., the generation of interfaces with different topology, as observed in molecular dynamics simulations.
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http://dx.doi.org/10.1103/PhysRevE.109.045304 | DOI Listing |
Bioinspir Biomim
January 2025
Chongqing Jiaotong University, No. 66, Xuefu Avenue, Nanan District, Chongqing City, Chongqing, Chongqing, 400074, CHINA.
The study of fish swimming behaviours and locomotion mechanisms holds significant scientific and engineering value. With the rapid advancements in artificial intelligence, a new method combining deep reinforcement learning (DRL) with computational fluid dynamics (CFD) has emerged and been applied to simulate the autonomous behavior of higher organisms like fish. However, the scale of this cross-disciplinary method is directly affected by the efficiency of the DRL model.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
College of Material, Chemistry and Chemical Engineering, Hangzhou Normal University, Hangzhou 311121, P. R. China.
Thermoelectric technology enables the direct and reversible conversion of heat into electrical energy without air pollution. Herein, the stability, electronic structure, and thermoelectric properties of methoxy-functionalized MC(OMe) (M = Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, and W) were systematically investigated using first-principles calculations and semiclassical Boltzmann transport theory. All MXenes, except those with M = Cr, Mo, and W, can be synthesized by substituting Cl- and Br-functionalized MXenes with deprotonated methanol, with stability governed by the M-O bond strength.
View Article and Find Full Text PDFPNAS Nexus
January 2025
Université Paris Cité, CNRS, Laboratoire de Biochimie Théorique, 13 rue Pierre et Marie Curie, Paris 75005, France.
The driving mechanisms at the base of the clearance of biological wastes in the brain interstitial space (ISS) are still poorly understood and an actively debated subject. A complete comprehension of the processes that lead to the aggregation of amyloid proteins in such environment, hallmark of the onset and progression of Alzheimer's disease, is of crucial relevance. Here we employ combined computational fluid dynamics and molecular dynamics techniques to uncover the role of fluid flow and proteins transport in the brain ISS.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
Marine Engineering College, Dalian Maritime University, Dalian 116026, China.
Proton exchange membrane fuel cells (PEMFCs) are being pursued for applications in the maritime industry to meet stringent ship emissions regulations. Further basic research is needed to improve the performance of PEMFCs in marine environments. Assembly stress compresses the gas diffusion layer (GDL) beneath the ribs, significantly altering its pore structure and internal transport properties.
View Article and Find Full Text PDFJ R Soc Interface
December 2024
Université Grenoble Alpes, CNRS, LIPhy, Grenoble 38000, France.
Nitric oxide (NO) is an important vasodilator responsible for maintaining vascular tone in the human body. Its production in endothelial cells (ECs) is regulated by the rise of cytoplasmic Ca concentration and shear stress perceived by blood flow. The increase in cytoplasmic Ca concentration is mainly activated by adenosine triphosphate (ATP) released from red blood cells (RBCs) and ECs.
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