相关论文: A Thermostat for Molecular Dynamics of Complex Flu…

We derive the pressure tensor and the heat flux to accompany the new macroscopic conservation equations that we developed previously in a volume-based kinetic framework for gas flows. This kinetic description allows for expansion or…

We describe the thermodynamic state of a single-phase fluid confined to a porous medium with Hill's thermodynamics of small systems, also known as nanothermodynamics. This way of defining small system thermodynamics, with a separate set of…

The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…

In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…

We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…

We propose the concept of global temperature for spatially non-uniform heat conduction systems. With this novel quantity, we present an extended framework of thermodynamics for the whole system such that the fundamental relation of…

Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present…

We consider a dilute gas of inelastic hard spheres enclosed in a slab under the action of gravity along the longitudinal direction. In addition, the gas is subject to a white-noise stochastic force that mimics the effect of external…

The local equilibrium thermodynamics is a basic assumption of macroscopic descriptions of the out of equilibrium dynamics for Hamiltonian systems. We numerically analyze the Hamiltonian Potts model in two dimensions to study the violation…

We consider the Navier--Stokes equations for compressible heat-conducting ideal polytropic gases in a bounded annular domain when the viscosity and thermal conductivity coefficients are general smooth functions of temperature. A…

Thermostats models in space dimension d=1,2,3 for nonequilibrium statistical mechanics are considered and it is shown that, in the thermodynamic limit, the evolutions admit infinitely many constants of motion: namely the intensive…

We consider a one-dimensional chain of coupled oscillators in contact at both ends with heat baths at different temperatures, and subject to an external force at one end. The Hamiltonian dynamics in the bulk is perturbed by random exchanges…

We study numerically and analytically the properties of the stationary state of a particle moving under the influence of an electric field $\bE$ in a two dimensional periodic Lorentz gas with the energy kept constant by a Gaussian…

We investigate the hydrodynamic properties of a fluid simulated with a mesoscopic solvent model. Two distinct regimes are identified, the `particle regime' in which the dynamics is gas-like, and the `collective regime' where the dynamics is…

We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…

The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…

We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…

We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…

We model thermostatic devices using a stochastic hybrid description, and introduce an external actuation mechanism that creates random switch events in the discrete dynamics. We then conjecture the form of the Fokker-Planck equation and…

Condensed matter is thermodynamically unstable in a vacuum. That is what thermodynamics tells us through the relation showing that condensed matter at temperatures above absolute zero always has non-zero vapour pressure. This instability…