… nonequilibrium chemical systems at mesoscopic length and time scales, beyond the reach of
molecular simulations … defined for inhomogeneous, nonequilibrium states, for example, with …

… Via the DBM simulation and this criterion, we quantitatively study the … To probe the non-equilibrium
effects induced by the interparticle force and the gradient force, respectively, we …

… flows with kinetic … kinetic approach allows us to study nonequilibrium entropy as an important
characteristic of the system. So we attempt to simulate properties of an open nonequilibrium …

… enable simulations of non-equilibrium flow of dense gases for practical applications. …
non-equilibrium effects, since it is a spatially one-dimensional problem where the boundary effect, …

… To deepen understanding of nonequilibrium effects, this work … nonequilibrium effects
through the nonequilibrium kinetic … can be studied through an unsteady simulation of reflected …

… kinetic aspects can be considered as satisfactorily reproduced by classical trajectory
simulations … this behaviour is concerned with the stereodirectional effect assessed by first-principles …

… path, we performed canonical Monte Carlo simulations with the LiFePO 4 cluster expansion
… the free energy of non-equilibrium states. Specifically, we used small simulation cells (2×3×3 …

… in simulations and experiments. Additionally, one of the main advantages of NET over …
non-equilibrium approaches is the rigorous and simple procedure to incorporate coupled effects …

… This is an important validation of our approach to extract kinetics parameters from reactive
MD simulations. Still, within these weak dependencies some interesting trends can be …

… simulated by self-consistent kinetic models… kinetic theory of a diluted gas for transport
properties, and a group of chemical-physical kinetic models of chemical kinetics for nonequilibrium …