Dynamical Non-Equilibrium Molecular Dynamics

Investigation of isomorph-invariance in liquid methane by molecular dynamics simulation

In this paper, isomorph invariance of liquid methane is investigated by means of constant-NVT molecular dynamics simulations. According to the data extracted from simulations, equilibrium fluctuations show strong correlation between potential energy U and virial W. We also generated isomorph state points and investigated invariance of certain thermodynamic, structural, and dynamical properties....

Bifurcation analysis and dynamics of a Lorenz –type dynamical system 

./files/site1/files/0Abstract1.pdfIn this paper we consider a continues Lorenz – type dynamical system. Dynamical behaviors of this system such as computing equilibrium points, different bifurcation curves and computation of normal form coefficient of each bifurcation point analytically and numerically. In particular we derived sufficient conditions for existence of Hopf and Pitchfork bifurcati...

Symmetries and Geometrical Properties of Dynamical Fluctuations in Molecular Dynamics

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 driven out of equilibrium by non-conservative forces. We focus on the probabilities of rare events (large deviations). First, we discuss a PT (parity-time) sym...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics.

The response of water to externally applied electric fields is of central relevance in the modern world, where many extraneous electric fields are ubiquitous. Historically, the application of external fields in non-equilibrium molecular dynamics has been restricted, by and large, to relatively inexpensive, more or less sophisticated, empirical models. Here, we report long-time non-equilibrium a...