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Title: A surprisingly simple correlation between the classical and quantum structural networks in liquid water

Abstract

Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water’s macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. In this work, when performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical (class) and quantum (qm) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the (class) and (qm) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T(qm) = α T(class) + ΔT, where α = 0.99 and ΔT = –6 K for q-TIP4P/F and α = 1.24 and ΔT = –64 K for TTM3-F. This simple relationship suggestsmore » that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Univ. of Zurich (Switzerland)
  2. Univ. of Crete (Greece)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Swiss National Science Foundation (SNF)
OSTI Identifier:
1378011
Alternate Identifier(s):
OSTI ID: 1374782
Report Number(s):
PNNL-SA-95712
Journal ID: ISSN 0021-9606; KC0301050
Grant/Contract Number:  
AC05-76RL01830; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Hamm, Peter, Fanourgakis, George S., and Xantheas, Sotiris S. A surprisingly simple correlation between the classical and quantum structural networks in liquid water. United States: N. p., 2017. Web. doi:10.1063/1.4993166.
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Hamm, Peter, Fanourgakis, George S., & Xantheas, Sotiris S. A surprisingly simple correlation between the classical and quantum structural networks in liquid water. United States. https://doi.org/10.1063/1.4993166
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Hamm, Peter, Fanourgakis, George S., and Xantheas, Sotiris S. Fri . "A surprisingly simple correlation between the classical and quantum structural networks in liquid water". United States. https://doi.org/10.1063/1.4993166. https://www.osti.gov/servlets/purl/1378011.
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@article{osti_1378011,
title = {A surprisingly simple correlation between the classical and quantum structural networks in liquid water},
author = {Hamm, Peter and Fanourgakis, George S. and Xantheas, Sotiris S.},
abstractNote = {Nuclear quantum effects in liquid water have profound implications for several of its macroscopic properties related to the structure, dynamics, spectroscopy, and transport. Although several of water’s macroscopic properties can be reproduced by classical descriptions of the nuclei using interaction potentials effectively parameterized for a narrow range of its phase diagram, a proper account of the nuclear quantum effects is required to ensure that the underlying molecular interactions are transferable across a wide temperature range covering different regions of that diagram. In this work, when performing an analysis of the hydrogen-bonded structural networks in liquid water resulting from the classical (class) and quantum (qm) descriptions of the nuclei with two interaction potentials that are at the two opposite ends of the range in describing quantum effects, namely the flexible, pair-wise additive q-TIP4P/F, and the flexible, polarizable TTM3-F, we found that the (class) and (qm) results can be superimposed over the temperature range T = 250-350 K using a surprisingly simple, linear scaling of the two temperatures according to T(qm) = α T(class) + ΔT, where α = 0.99 and ΔT = –6 K for q-TIP4P/F and α = 1.24 and ΔT = –64 K for TTM3-F. This simple relationship suggests that the structural networks resulting from the quantum and classical treatment of the nuclei with those two very different interaction potentials are essentially similar to each other over this extended temperature range once a model-dependent linear temperature scaling law is applied.},
doi = {10.1063/1.4993166},
journal = {Journal of Chemical Physics},
number = 6,
volume = 147,
place = {United States},
year = {Fri Aug 11 00:00:00 EDT 2017},
month = {Fri Aug 11 00:00:00 EDT 2017}
}
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