Related papers: Diffusion coefficient and shear viscosity of rigid…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in $P-\rho-T$ space along which the behavior of the…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
A recent experiment has considered the effective permeability of two-phase flow of air and a water-glycerol solution under steady-state conditions in a two-dimensional model porous medium, and found a power law dependence with respect to…
Experimental work has shown that non-equilibrium concentration fluctuations arise during free diffusion in fluids and theoretical analysis has been carried on. The results show that, in usual three-dimensional fluids, the phenomenon is…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…
Within the framework of the effective potential theory of the structural glass transition, we calculate for the p-spin model a static nonlinear susceptibility related to a four-point density correlation function, and show that it grows and…
We study the scale dependence of effective diffusion of fluid tracers, specifically, its dependence on the P\'{e}clet number, a dimensionless parameter of the ratio between advection and molecular diffusion. Here, we address the case that…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
Fundamental thermodynamic concepts and an earlier elastic solid-state point defect model are employed to formulate an analytical second-order olynomial function describing the density scaling of the diffusion coefficient in viscous liquids.…
The long wavelength diffusion coefficient of a critical fluid confined between two parallel plates separated by a distance L is strongly affected by the finite size. Finite size scaling leads us to expect that the vanishing of the diffusion…
We numerically investigate the self-diffusion coefficient and correlation length of the rigid clusters (i.e., the typical size of the collective motions) in sheared soft athermal particles. Here we find that the rheological flow curves on…
We measured electron paramagnetic resonance (EPR) spectra of 14N- and 15N-labeled perdeuterated TEMPONE radicals in normal and supercooled water at various radical concentrations. By fitting the EPR spectra to spectral shape functions based…
We investigate the upscaling of diffusive transport parameters as function of pore scale material structure using a stochastic framework. We focus on sub-REV (representative elementary volume) scale where the complexity of pore space…
Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic…
This work aims to develop a method based on a structurally reliable ice model and a statistically and physico-chemically robust approach for BE distribution inference, with the aim to be applicable to various relevant interstellar species.…
A diffusive lattice gas is characterized by the diffusion coefficient depending only on the density. The Green-Kubo formula for diffusivity can be represented as a variational formula, but even when the equilibrium properties of a lattice…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
A reliable model of viscosity in liquids using a dual liquid model framework is developed. The analytical expression arrived at exhibits the correct T-dependence Arrhenius-like. It is compared with the values of viscosity for water with…
Major drawback of studying diffusion in multi-component systems is the lack of suitable techniques to estimate the diffusion parameters. In this study, a generalized treatment to determine the intrinsic diffusion coefficients in…