The simulation of open molecular systems is facilitated by a novel reservoir of particles and energy.
News from Apr 02, 2019
For the simulation of open molecular systems, we have constructed a combined reservoir of particles and energy by interfacing an atomistically resolved region of interest with an explicit reservoir of non-interacting particles. These "tracer" molecules are embedded in a mean field that imprints the desired thermodynamic conditions. Molecules change their level of resolution from atomistic to tracers back and forth upon crossing the interface. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water.
Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir, L. Delle Site, C. Krekeler, J. Whittaker, A. Agarwal, R. Klein, and F. Höfling, Adv. Theory Simul. 2, 1900014 (2019).