Path Integral Molecular Dynamics of Liquid Water in a Mean‐Field Particle Reservoir

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...

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Bibliographic Details
Published in:	ChemistryOpen (Weinheim) Vol. 11; no. 4; pp. e202100286 - n/a
Main Authors:	Evangelakis, Antonios, Panahian Jand, Sara, Delle Site, Luigi
Format:	Journal Article
Language:	English
Published:	Germany John Wiley & Sons, Inc 01-04-2022 John Wiley and Sons Inc Wiley-VCH
Subjects:	Atoms & subatomic particles Hydrogen Hydrogen atoms Hydrogen bonding hydrogen quantum spatial delocalization liquid water Molecular dynamics Open systems Polymers Reservoirs Simulation Statistical mechanics Water Water chemistry liquid water open systems molecular dynamics hydrogen quantum spatial delocalization
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Summary:	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. Path integral molecular dynamics of liquid water is performed in an open system set up where analytic boundary conditions connect the open system to a reservoir of non‐interacting point‐particles. This novel set up assures sizable computational advantages and allows for simulations which are prohibitive with standard approaches.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	2191-1363 2191-1363
DOI:	10.1002/open.202100286