Open AccessPath Integral Molecular Dynamics of Liquid Water in a Mean‐Field Particle Reservoir
Author(s) -
Evangelakis Antonios,
Panahian Jand Sara,
Delle Site Luigi
Publication year - 2022
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100286
Subject(s) - path integral formulation , molecular dynamics , path (computing) , representation (politics) , statistical physics , chemical physics , liquid water , particle (ecology) , point (geometry) , point particle , volume integral , field (mathematics) , physics , quantum , computer science , integral equation , classical mechanics , mathematics , quantum mechanics , thermodynamics , mathematical analysis , geometry , oceanography , programming language , geology , politics , political science , pure mathematics , law
We present a simulation scheme for path integral simulation of molecular liquids where a small open region is embedded in a large reservoir of non interacting point‐particles. The scheme is based on the latest development of the adaptive resolution technique AdResS and allows for the space‐dependent change of molecular resolution from a path integral representation with 120 degrees of freedom to a point particle that does not interact with other molecules and vice versa. The method is applied to liquid water and implies a sizable gain regarding the request of computational resources compared to full path integral simulations. Given the role of water as universal solvent with a specific hydrogen bonding network, the path integral treatment of water molecules is important to describe the quantum effects of hydrogen atoms’ delocalization in space on the hydrogen bonding network. The method presented here implies feasible computational efforts compared to full path integral simulations of liquid water which, on large scales, are often prohibitive.