Related papers: A Thermostat for Molecular Dynamics of Complex Flu…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
This paper presents a molecular dynamics simulation of an inelastic gas, where collisions between molecules are characterized by a coefficient of restitution less than unity. The simulation employs an event-driven algorithm to efficiently…
We construct a discrete model of fluid particles according to the GENERIC formalism. The model has the form of Smoothed Particle Hydrodynamics including correct thermal fluctuations. A slight variation of the model reproduces the…
We consider a class of non-standard, two-dimensional (2D) Hamiltonian models that may show features of active particle dynamics, and therefore, we refer to these models as active Hamiltonian (AH) systems. The idea is to consider a spin…
We discuss the transient and steady state fluctuation relation for a mechanical system in contact with two deterministic thermostats at different temperatures. The system is a modified Lorentz gas in which the fixed scatterers exchange…
We study the dynamics of an ensemble of non-interacting harmonic oscillators in a nonlinear dissipative environment described by the Nos\'e - Hoover model. Using numerical simulation we find the histogram for total energy, which agrees with…
A very simple explicit integrator for the rotational motion of rigid linear molecules is presented which can preserve the rigidity of the molecules without requiring any constraint force. The integrator is time-reversible and symplectic,…
The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational…
A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nos\`e-Hoover chain (constant temperature)…
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…
A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
In this work we compare and characterize the behavior of Langevin and Dissipative Particle Dynamics (DPD) thermostats in a broad range of non-equilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion,…
We investigate the ergodicity and "hot solvent/cold solute" problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nos\'e--Hoover methods improve the ergodicity of a harmonic-oscillator system, both methods…
We consider a stochastic heat conduction model for solids composed by N interacting atoms. The system is in contact with two heat baths at different temperature $T_\ell$ and $T_r$. The bulk dynamics conserve two quantities: the energy and…
We review all the calculations necessary for the construction of a Lyapunov like functional for nonlinear stability analysis of steady states in thermodynamically isolated/open systems composed of compressible heat conducting fluids.
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics.…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
A simple proof and detailed analysis on the non-ergodicity for multidimensional harmonic oscillator systems with Nose-Hoover type thermostat are given. The origin of the nonergodicity is symmetries in the multidimensional target physical…