A nonequilibrium method for calculating the shear viscosity is presented. It reverses the cause-and-effect picture customarily used in nonequilibrium molecular dynamics: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rate, is obtained from the simulation. It differs from other Norton-ensemble methods by the way in which the steady-state mo...

A stochastic model of the revised Enskog equation is considered. A choice of the smearing function suggested by the work of Leegwater ([1]) is used to apply the model to the repulsive part of the Lennard-Jones potential and the inverse-power soft-sphere potential. The virial coefficients obtained from the equilibrium properties of the models are in excellent agreement with the known exact coeff...

A generic history-penalized metabasin escape algorithm that contains no predetermined parameters is presented in this work. The spatial location and volume of imposed penalty functions in the configurational space are determined in self-learning processes as the 3N-dimensional potential energy surface is sampled. The computational efficiency is demonstrated using a binary Lennard-Jones liquid s...

We studied the possibility to approximate a Lennard-Jones interaction by a pairwise contact potential. First we used a Lennard-Jones potential to design off-lattice, protein-like heteropolymer sequences, whose lowest energy (native) conformations were then identified by molecular dynamics. Then we turned to investigate whether one can find a pairwise contact potential, whose ground states are t...

The generic square-gradient density-functional model with triple-parabolic free energy is used to study the stability of a cavity introduced into the stretched liquid. The various properties of the critical cavity, which is the largest stable cavity within the liquid, are compared with those of the critical bubble of the homogeneous bubble nucleation. It is found that the size of the critical c...

The approach of generalized collective modes is applied to the study of dispersion curves of collective excitations along isothermal lines of supercritical pure Lennard-Jones fluid. An effect of structural relaxation and other nonhydrodynamic relaxation processes on the dispersion law is discussed. A simple analytical expression for the dispersion law in the long-wavelength region of acoustic e...

Lockhart-Mummery HE, Morson BC. Crohn's disease (regional enteritis) of the large intestine and its distinction from ulcerative colitis. Gut 1960;1 :87-105. 2 Goodman Mi, Sparberg NA. Ulcerative colitis. New York: John Wiley, 1978. ' Johnson WD, Roth JLA. Diagnosis and differential diagnosis of chronic ulcerative colitis and Crohn's colitis. In: Kirnser JB, Shorter RG, eds. Itnflammniatory bozv...

It is a deep fact that the homotopy classification of topological manifolds is convariantly functorial. In other words, a map M → N of topological manifolds naturally induces a map S(M) → S(N) of their structure sets. We extend the fact to the isovariant structure set SG(M, rel Ms) of G-equivariant topological manifolds isovariantly homotopy equivalent to M and restricts to homormorphism on the...

We present a general algorithm for calculating the spatial variation of the shear viscosity and thermal conductivity through an equilibrium solid-liquid interface using the zero-flux version of the boundary fluctuation theory. In the case of an equilibrium interface between a high melting point Lennard-Jones solid and a low melting point Lennard-Jones liquid, we find that the transport coeffici...

We propose a parameter-free algorithm for the identification of nearest neighbors. The algorithm is very easy to use and has a number of advantages over existing algorithms to identify nearest-neighbors. This solid-angle based nearest-neighbor algorithm (SANN) attributes to each possible neighbor a solid angle and determines the cutoff radius by the requirement that the sum of the solid angles ...