Investigating the Accuracy of Water Models through the Van Hove Correlation Function.

Journal

Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704

Informations de publication

Date de publication:
12 Oct 2021
Historique:
pubmed: 14 9 2021
medline: 14 9 2021
entrez: 13 9 2021
Statut: ppublish

Résumé

We present molecular-simulation-based calculations of the Van Hove correlation function (VHF) of water using multiple modeling approaches: classical molecular dynamics with simple three-site nonpolarizable models, with a polarizable model, and with a reactive force field; density functional tight-binding molecular dynamics; and

Identifiants

DOI: 10.1021/acs.jctc.1c00637 PMID: 34516134
pubmed: 34516134
doi: 10.1021/acs.jctc.1c00637
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

5992-6005

Auteurs

Ray A Matsumoto (RA)

Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37212, United States.
Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee 37212, United States.
ORCID: 0000-0002-9124-3512

Matthew W Thompson (MW)

Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37212, United States.
Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee 37212, United States.
ORCID: 0000-0002-1460-3983

Van Quan Vuong (VQ)

Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States.
ORCID: 0000-0001-8580-8532

Weiwei Zhang (W)

Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, State College, Pennsylvania 16802, United States.

Yuya Shinohara (Y)

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
ORCID: 0000-0001-8284-751X

Adri C T van Duin (ACT)

Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, State College, Pennsylvania 16802, United States.
ORCID: 0000-0002-3478-4945

Paul R C Kent (PRC)

Center for Nanophase Materials Sciences and Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
ORCID: 0000-0001-5539-4017

Stephan Irle (S)

Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
ORCID: 0000-0003-4995-4991

Takeshi Egami (T)

Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37916, United States.
Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996, United States.

Peter T Cummings (PT)

Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37212, United States.
Multiscale Modeling and Simulation Center, Vanderbilt University, Nashville, Tennessee 37212, United States.

Classifications MeSH