Nonequilibrium and equilibrium molecular dynamics simulations are reported for a united-atom model of n-decane at a state point in the liquid phase. The viscosity calculated by our nonequilibrium molecular dynamics simulations is in good agreement with that obtained from our equilibrium molecular dynamics simulations via the Green–Kubo relation and with that obtained by Mundy et al. @J. Chem. P...

The variable high-order multiblock overlapping (overset) grids method of Sjögreen & Yee (CiCP, Vol.5, 2008) for a perfect gas has been extended to nonequilibrium flows. This work makes use of the recently developed high-order well-balanced shock-capturing schemes and their filter counterparts (Wang et al., J. Comput. Phys., 2009, 2010) that exactly preserve certain non-trivial steady state solu...

Studies of pattern formation in nonequilibrium soft matter are essential for understanding the operation of biological cells and for potential applications [1]. Biological membranes including active molecular pumps or channels can develop shape oscillations and show persistent wave propagation [2, 3]. If a membrane contains rotating molecular motors, interactions between them may lead to the de...

Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for complex fluid, is widely employed in nonequilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization of the fluid is often required for certain MPC variants. We investigate the influence of three thermostats on the nonequilibrium properties of a MPC fluid unde...

Modern materials processing applications and technologies often occur far from equilibrium. To this end, the processing of complex materials such as polymer melts and nanocomposites generally occurs under strong deformations and flows, conditions under which equilibrium thermodynamics does not apply. As a result, the ability to determine the nonequilibrium thermodynamic properties of polymeric ...

The direct simulation Monte Carlo method (DSMC) has evolved over 50 years into a powerful numerical technique for the computation of thermochemcial nonequilibrium gas flows. In this context, nonequilibrium means that velocity and internal energy distribution functions are not in equilibrium forms due to a low number of intermolecular collisions within a fluid element. In hypersonic flow, nonequ...

We find that the classical one-dimensional XY model, with angular-momentum-conserving Langevin dynamics, mimics the non-Newtonian flow regimes characteristic of soft matter when subjected to counterrotating boundaries. An elaborate steady-state phase diagram has continuous and first-order transitions between states of uniform flow, shear-banding, solid-fluid coexistence and slip planes. Results...

We determine the initial condition on the laminar-turbulent boundary closest to the laminar state using nonlinear optimization for plane Couette flow. Resorting to the general evolution criterion of nonequilibrium systems we optimize the route to the statistically steady turbulent state, i.e., the state characterized by the largest entropy production. This is the first time information from the...

We present a universal relation between the flow of a Renyi entropy and the full counting statistics of energy transfers. We prove the exact relation for a flow to a system in thermal equilibrium that is weakly coupled to an arbitrary time-dependent and nonequilibrium system. The exact correspondence, given by this relation, provides a simple protocol to quantify the flows of Shannon and Renyi ...