Related papers: Three Lectures: Nemd, Spam, and Shockwaves

We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

This thesis is devoted to the study of physical systems embedded within the field of non-equilibrium statistical mechanics. Specifically, the state of the systems of interest constitutes a stochastic process that can be externally driven by…

A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…

Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…

We use particle-in-magnetohydrodynamics-cells to model particle acceleration and magnetic field amplification in a high Mach, parallel shock in three dimensions and compare the result to 2-D models. This allows us to determine whether 2-D…

We begin with the theoretical study of spectral energy cascade due to the propagation of high amplitude sound in the absence of thermal sources. To this end, a first-principles-based system of governing equations, correct up to second order…

We establish a correspondence between two very general paradigms for systems that persist away from thermal equilibrium. In the first paradigm, a nonequilibrium steady state (NESS) is maintained by applying fixed thermodynamic forces that…

This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…

In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…

Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…

Smoothed Dissipative Particle Dynamics (SDPD) is a mesoscopic method which allows to select the level of resolution at which a fluid is simulated. The aim of this work is to extend SDPD to chemically reactive systems.To this end, an…

Strong non-relativistic shocks are known to accelerate particles up to relativistic energies. However, for Diffusive Shock Acceleration electrons must have a highly suprathermal energy, implying a need for very efficient pre-acceleration.…

Unlike equilibrium statistical mechanics, with its well-established foundations, a similar widely-accepted framework for non-equilibrium statistical mechanics (NESM) remains elusive. Here, we review some of the many recent activities on…

We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…

The main subject of the thesis is the study of stationary nonequilibrium states trough the use of microscopic stochastic models that encode the physical interaction in the rules of Markovian dynamics for particles configurations. These…

The engineering problems involving clay under non-isothermal conditions (e.g., geothermal energy harvest, landfill cover system, and nuclear waste disposal) are multiscale and multiphysics by nature. The nanoscale hydrodynamics of clay at…

We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…

These lectures start with the mean field theory for a symmetric binary fluid mixture, addressing interfacial tension, the stress tensor, and the equations of motion (Model H). We then consider the phase separation kinetics of such a…