1. Molecular Dynamics of Open Systems: Construction of a Mean‐Field Particle Reservoir
- Author
-
Luigi Delle Site, Animesh Agarwal, Rupert Klein, John W. Whittaker, Felix Höfling, and Christian Krekeler
- Subjects
Statistics and Probability ,particle reservoir ,Liquid water ,FOS: Physical sciences ,Boundary (topology) ,Condensed Matter - Soft Condensed Matter ,Molecular systems ,010402 general chemistry ,01 natural sciences ,Molecular dynamics ,Condensed Matter::Materials Science ,multiscale simulations ,Physics - Chemical Physics ,Mesoscale and Nanoscale Physics (cond-mat.mes-hall) ,0103 physical sciences ,Statistical physics ,Condensed Matter - Statistical Mechanics ,Chemical Physics (physics.chem-ph) ,Physics ,Numerical Analysis ,Quantitative Biology::Biomolecules ,Multidisciplinary ,Statistical Mechanics (cond-mat.stat-mech) ,Condensed Matter - Mesoscale and Nanoscale Physics ,010304 chemical physics ,Computational Physics (physics.comp-ph) ,0104 chemical sciences ,Mean field theory ,Interfacing ,Modeling and Simulation ,open systems ,Soft Condensed Matter (cond-mat.soft) ,Particle ,grand canonical molecular dynamics ,Physics - Computational Physics - Abstract
The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, there is some freedom in the implementation of the reservoirs. Here, we construct a combined, explicit reservoir by interfacing the atomistic region with regions of point-like, non-interacting particles (tracers) embedded in a thermodynamic mean field. The tracer molecules acquire atomistic resolution upon entering the atomistic region and equilibrate with this environment, while atomistic molecules become tracers governed by an effective mean-field potential after crossing the atomistic boundary. The approach is extensively tested on thermodynamic, structural, and dynamic properties of liquid water. Conceptual and numerical advantages of the procedure as well as new perspectives are highlighted and discussed., accepted as communication in Advanced Theory and Simulations
- Published
- 2019