Kinetic simulation of the non-equilibrium effects at the liquid-vapor interface

AP Polikarpov, IA Graur, EY Gatapova… - International Journal of …, 2019 - Elsevier
… of reliable models and simulations are challenging. The vapor behaviors near its condensed
phase are simulated using the non-linear S-model kinetic equation. The pressure and …

Local non-equilibrium effect on the growth kinetics of crystals

PK Galenko, V Ankudinov - Acta Materialia, 2019 - Elsevier
… dynamics simulation data for pure Fe that confirms a crucial role of local non-equilibrium in
the … of relaxation of gradient flow in the quantitative description of the crystal growth kinetics. …

Discrete Boltzmann modeling of unsteady reactive flows with nonequilibrium effects

C Lin, KH Luo - Physical Review E, 2019 - APS
nonequilibrium effects beyond the NS equations. The capability of the DBM is demonstrated
through simulations … investigate the nonequilibrium effects on detonation, we simulate a 2D …

[HTML][HTML] Modeling and computation for non-equilibrium gas dynamics: Beyond single relaxation time kinetic models

X Xu, Y Chen, K Xu - Physics of Fluids, 2021 - pubs.aip.org
kinetic wave-particle (UGKWP) method has been further developed for non-equilibrium flow
simulation… solution and the full Boltzmann or direct simulation Monte Carlo (DSMC) result, …

Numerical simulation of hypersonic flow with non-equilibrium chemical reactions around sphere

Y Dobrov, V Gimadiev, A Karpenko, K Volkov - Acta Astronautica, 2022 - Elsevier
… Numerical modelling of super- and hypersonic air flow around the sphere is carried out
taking into account high-temperature effects and non-equilibrium chemical reactions. The …

Enhanced catalytic activity under non-equilibrium conditions

R Chen, S Neri, LJ Prins - Nature Nanotechnology, 2020 - nature.com
… Our simulations indicate that the superimposition of a linear concentration gradient and a
non-linear systems response (for example, enzyme-like catalysis or cooperative self-assembly) …

Estimation of protein–ligand unbinding kinetics using non-equilibrium targeted molecular dynamics simulations

S Wolf, M Amaral, M Lowinski, F Vallée… - Journal of Chemical …, 2019 - ACS Publications
… ligand unbinding kinetics. Correlating simulations with experimental data from SPR kinetics
… Hsp90, we show that the mean nonequilibrium work computed in an ensemble of trajectories …

Interfaces and mixing: Nonequilibrium transport across the scales

SI Abarzhi, WA Goddard III - Proceedings of the National …, 2019 - National Acad Sciences
Interfacial transport and mixing are nonequilibrium processes coupling kinetic to meso-and …
requires an improved understanding of the nonequilibrium dynamics, interfacial transport, …

A kinetic model for gas adsorption-desorption at solid surfaces under non-equilibrium conditions

RD Brancher, S Stefanov, I Graur, A Frezzotti - Vacuum, 2020 - Elsevier
kinetic flow description including the adsorption probability. The proposed model was applied
for the first time to simulate … improved and used for the simulation of the gas flow between …

Non-equilibrium thermal transport: a review of applications and simulation approaches

Z Lu, X Ruan - ES Energy & Environment, 2019 - espublisher.com
… a review of simulation approaches on non-equilibrium thermal … : applications where
non-equilibrium thermal transport … -used simulation approaches: 1) ep and 2) pp non-equilibrium