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We present a theoretical study of transport properties of a liquid comprised of particles uist1:/home/sokrates/egorov/oldhome/Pap41/Submit > m abs.tex We present a theoretical study of transport properties of a liquid comprised of particles interacting via Gaussian Core pair potential. Shear viscosity and self-diffusion coefficient are computed on the basis of the mode-coupling theory, with required structural input obtained from integral equation theory. Both self-diffusion coefficient and viscosity display anomalous density dependence, with diffusivity increasing and viscosity decreasing with density within a particular density range along several isotherms below a certain temperature. Our theoretical results for both transport coefficients are in good agreement with the simulation data.
Using the molecular dynamics simulations we investigate properties of velocity autocorrelation function of Lennard-Jones fluid at long and intermediate time scales in wide ranges of temperature and density. We show that the amplitudes of the leading
As liquids approach the glass transition temperature, dynamical heterogeneity emerges as a crucial universal feature of their behavior. Dynamic facilitation, where local motion triggers further motion nearby, plays a major role in this phenomenon. He
To study the possibility of a fluid-fluid phase transition, we analyze a three-dimensional soft-core isotropic potential for a one-component system. We utilize two independent numerical approaches, (i) integral equation in the hypernetted-chain appro
Within the mode-coupling theory (MCT) of the glass transition, we reconsider the numerical schemes to evaluate the MCT functional. Here we propose nonuniform discretizations of the wave number, in contrast to the standard equidistant grid, in order t
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable qualitative descri