… By doing this, our simulations reproduce a transient non-equilibrium condition and for
this reason we call this procedure transient non-equilibrium molecular dynamics simulation (…

Nonequilibrium, constant energy, constant volume (NVE) molecular dynamics simulations are
used to study the decomposition of methane clathrate hydrate in contact with water. Under …

… kinetic model for diatomic gases is proposed to describe the high-temperature thermodynamic
non-equilibrium effect… Based on this kinetic model equation, a unified gas-kinetic scheme (…

… An analysis of the simulation results showed that the effect of non-equilibrium plasma on the
ignition delay is associated with oxygen atom production. Thus, adequate description of O 2 …

… In this section, we apply the DUGKS to the simulation of several kinds of TINE flows. In all of
the cases, the gas medium is modeled as a argon gas with its molecular mass m = 6.63 × 10 …

… the nonequilibrium effects encountered in the transition to the rarefied flows, such as translational
and rotational non-equilibrium… numerical simulations were performed with a gas kinetic …

… Using steered molecular dynamics simulations, our study demonstrates that mutations to
peptides … simulations can be used in the overall design strategy of TCRs for immunotherapies. …

… The improved performance observed for the Langmuir–Knudsen evaporation models (M7
and M8) raises the question of how significant thermodynamic non-equilibrium effects are for …

… The main aim is to estimate the evaporation coefficient using the simulation results of our
kinetic model. This coefficient is a key parameter in the formulation of boundary conditions at …

… In numerical simulation of subsonic and supersonic flows thermodynamic models built on …
large and leads to more marked non-equilibrium effects; therefore, one should expect the …