A novel non-equilibrium method for calculating transport coefficients is presented. It reverses the experimental cause-and-effect picture, e.g. for the calculation of viscosities: 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 Nortonensemble methods by the way, in which the stead...

We present an algorithm to correct molecular dynamics non–equilibrium simulations based on the knowledge of time–dependent experimental data. This is inspired by a similar scheme used for equilibrium simulations, and is based on the principle of maximum caliber that guarantees that as little subjective information as possible is added to a model, besides the available experimental data. We also...

The shear viscosity of a two-dimensional (2D) liquid was calculated using equilibrium molecular dynamics simulations with a Yukawa potential. The shear viscosity has a minimum, at a Coulomb coupling parameter Γ of about 17, arising from the temperature dependence of the kinetic and potential contributions. Previous calculations of 2D viscosity were less extensive, and for a different potential....

The stress± stress correlation function and the viscosity of a united-atom model of liquid decane are studied by equilibrium molecular dynamics simulation using two diŒerent formalisms for the stress tensor : the atomic and the molecular formalisms. The atomic and molecular correlation functions show dramatic diŒerence in short-time behaviour. The integrals of the two correlation functions, how...

We examine nonequilibrium features of collapse behavior in model polymers with competing crystallization and glass transitions using extensive molecular dynamics simulations. By comparing to ‘‘colloidal’’ systems with no covalent bonds but the same non-bonded interactions, we find three principal results: (i) Tangent-sphere polymers and colloids, in the equilibrium-crystallite phase, have nearl...

In this study, we develop a multiscale method to study intrinsic damping in nano-structure. Vibrational frequencies in the range of few GHz are considered. Deformation of the structure, at such high rates of vibration, results in a nonequilibrium phonon distribution. The condition of local equilibrium, as is often used in the existing mutli-scale approaches, no longer remains valid. The nonequi...

We have performed large-scale molecular dynamics simulations of coexisting solid and liquid phases using 4e(s/r) interactions for n59 and n512, and for Lennard-Jones systems, in order to calculate the equilibrium melting curve. The coexisting systems evolve rapidly toward the melting temperature. The P – T melting curves agree well with previous calculations, as do the other bulk phase properti...