Why good quality water models have a surprisingly wide range of dielectric constants
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00642206" target="_blank" >RIV/61388963:_____/25:00642206 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/5.0299233" target="_blank" >https://doi.org/10.1063/5.0299233</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0299233" target="_blank" >10.1063/5.0299233</a>
Alternative languages
Result language
angličtina
Original language name
Why good quality water models have a surprisingly wide range of dielectric constants
Original language description
Simple water models with fixed partial charges, particularly 4-site models such as TIP4P/2005, TIP4P-FB, and OPC, have proven to be highly accurate in reproducing many experimental properties of liquid water. It is intriguing that dielectric constants of these models, together with those of popular 3-site models, such as SPC/E and TIP3P, cover a wide range of values, often very far from the experimental one. Here, we address the issue of the surprising insensitivity of the quality of a water model to its dielectric constant. We build upon our recently developed machine learning-assisted methodology for water model development to construct and analyze a large set of high-quality water models with dielectric constants varying from ∼45 to ∼75. We confirm the weak sensitivity of the water model quality on the dielectric constant in this broad range, with optimal values for classical 4-site fixed charge water models lying between 55 and 70. We also identified a set of correlations between parameters of high quality water models at a given value of the dielectric constant.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
163
Issue of the periodical within the volume
19
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
194106
UT code for WoS article
001617322100009
EID of the result in the Scopus database
2-s2.0-105022233149