Thermodynamics-guided NEMD on interface
Y. Ding , H.C. Öttinger

Department of Materials, Polymer Physics, ETH Zurich, Switzerland

Abstract: Heat and mass transfer processes through liquid-gas interfaces are of great interest from the perspective of both theoretical physics and engineering applications. We present a thermodynamics-guided Non-Equilibrium Molecular Dynamics (NEMD) study, the goal of which is to expand our understanding of these out-of-equilibrium processes from a theoretical point of view. Rather than result-oriented numerical experiments, thermodynamics-guided simulations are carried out to help defining appropriate thermodynamic variables. Described by well-defined thermodynamic variables, new physics for interfacial phenomena is expected. State-of-art simulation techniques, which aim to overcome the main challenges for NEMD (NE-ensemble control and sampling), will be discussed in detail : Hybrid Monte Carlo and MD simulations for large particle systems (up to million particles) have been designed utilizing the modern multi-CPU and multi-GPU computer architectures. 40 to 100 times hardware speed-up can be achieved with GPU optimized computing. This makes sophisticated NE-sampling of large system achievable in a reasonable time.