相关论文: Diffusion coefficient and shear viscosity of rigid…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
We present a critical comparison of the dielectric properties of three models of water - TIP4P/2005, TIP4P/2005f and TTM3F. Dipole spatial correlation is measured using the distance dependent Kirkwood function along with one dimensional and…
The role of macromolecular crowding in living systems is widely appreciated, but artificial crowders used to model these effects in vitro are often inadequately characterized. In this work, we examine density, viscosity, polymer…
We study a fully discrete finite element approximation of a model for unsteady flows of rate-type viscoelastic fluids with stress diffusion in two and three dimensions. The model consists of the incompressible Navier--Stokes equation for…
We calculate the pair diffusion coefficient D(r) as a function of the distance r between two hard-sphere particles in a dense monodisperse suspension. The distance-dependent pair diffusion coefficient describes the hydrodynamic interactions…
We present results on tagged particle diffusion in a meso-scale lattice model for sheared amorphous material in athermal quasi-static conditions. We find a short time diffusive regime and a long time diffusive regime whose diffusion…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Fundamental thermodynamical concepts and a solid-state point defect elastic model are used to formulate a diffusivity-density scaling function for viscous liquids. It is proved in a straightforward manner that the scaling exponent…
We investigate the experimental limits of validity of the Stokes-Einstein equation. There is an important difference between diffusion and self-diffusion. There are experimental evidences, that in the case of self-diffusion the product D /T…
The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasi- elastic neutron scattering techniques. The aim is to evaluate the effect of…
A new diffuse interface model for a two-phase flow of two incompressible fluids with different densities is introduced using methods from rational continuum mechanics. The model fulfills local and global dissipation inequalities and is also…
The shear viscosity coefficient and the corresponding relaxation time for causal dissipative hydrodynamics are calculated based on the microscopic formula proposed in [T. Koide and T. Kodama, Phys. Rev. \textbf{E 78}, 051107 (2008)]. Here,…
Large scale simulations of two-dimensional bidisperse granular fluids allow us to determine spatial correlations of slow particles via the four-point structure factor $S_4(q,t)$. Both cases, elastic ($\varepsilon=1$) as well as inelastic…
We study many-particle diffusion in 2D colloidal suspensions with full hydrodynamic interactions through a novel mesoscopic simulation technique. We focus on the behaviour of the effective scaled tracer and collective diffusion coefficients…
The pressure and the viscosity in two-dimensional sheared granular assemblies are investigated numerically. The behavior of both pressure and viscosity is smoothly changing qualitatively when starting from a mono-disperse hard-disk system…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
Following a fairly comprehensive study on popular interaction potentials of water (Pusztai et al., J. Chem. Phys., 2008, 129, 184103), here two more recent polarizable potential sets, SWM4-DP (Lamoureux et al., Chem. Phys. Lett., 2006, 418,…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
The paper is devoted to a detailed analysis of the two important transport processes - the kinematic shear viscosity and the self-diffusion - for all states of liquid water from the triple point to the critical point. Our approach to the…