相关论文: A Size-Dependent Ideal Solution Model for Liquid-S…
Entropy solutions have been widely accepted as the suitable solution framework for systems of conservation laws in several space dimensions. However, recent results in \cite{CDL1,CDL2} have demonstrated that entropy solutions may not be…
We present results for the kinetics of phase separation in solid binary mixtures ($A_1+A_2$) from Monte Carlo simulations of the Ising model in two dimensions. The simulation results are understood via appropriate application of the…
Recently, an analytical expression for the system size dependence and direction-dependence of self-diffusion coefficients for neat liquids due to hydrodynamic interactions has been derived for molecular dynamics (MD) simulations using…
Glass-to-glass and liquid-to-liquid phase transitions were observed many years ago in bulk and confined water with or without applied pressure. It is shown that they result from the competition of two-liquid phases separated by an enthalpy…
The development of reliable methods for estimating microcanonical averages constitutes an important issue in statistical mechanics. One possibility consists of calculating a given microcanonical quantity by means of typical relations in the…
A generic property of a first-order phase transition in equilibrium, and in the limit of large entropy per unit of conserved charge, is the smallness of the isentropic speed of sound in the ``mixed phase''. A specific prediction is that…
The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fractionation between complex minerals and fluids at…
In a recent work [Reible et al., Phys. Rev. Res. 5, 023156, 2023], it has been shown that the mean particle-particle interaction across an ideal surface that divides a system into two parts, can be employed to estimate the size dependence…
Proceeding from the Clausius-Clapeyron equation, the relation is derived that establishes a correlation between the partial enthalpy of evaporation from binary solutions, concentrations of components, and equilibrium vapor pressures. The…
Quasi-equilibrium approximation is a widely used closure approximation approach for model reduction with applications in complex fluids, materials science, etc. It is based on the maximum entropy principle and leads to thermodynamically…
Accurate determination of the equation of state of dense hydrogen is essential for understanding gas giants. Currently, there is still no consensus on methods for calculating its entropy, which play a fundamental role and can result in…
We simulate the space-time dynamics of high-energy collisions based on a microscopic kinetic description, in order to determine the range of applicability of an effective description in relativistic viscous hydrodynamics. We find that…
For the inertial Qian-Sheng model of nematic liquid crystals in the $Q$-tensor framework, we illustrate the roles played by the entropy inequality and energy dissipation in the well-posedness of smooth solutions when we employ energy…
We present a hybrid computational method for simulating the dynamics of macromolecules in solution which couples a mesoscale solver for the fluctuating hydrodynamics (FH) equations with molecular dynamics to describe the macromolecule. The…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
A Modified Associate Formalism is proposed for thermodynamic modelling of solution phases. The approach is free from the entropy paradox described by L\"{u}ck et al. (Z. Metallkd. 80 (1989) pp. 270--275). The model is considered in its…
Microscopic formula to describe the entropy of biomolecular solutions are derived based on the Gibbs formula of entropy, and the generalized Langevin theory combined with the RISM/3D-RISM theory. Two formula are derived: one is concerned…
Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…
A modified ideal Bose gas model is proposed as an approach for liquid helium at the lambda point. The decisive modification of the ideal Bose gas model is the use of phase ordered single particle functions. The entropy due to this phase…
Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on…