Why good quality water models have a surprisingly wide range of dielectric constants

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Why good quality water models have a surprisingly wide range of dielectric constants

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Why good quality water models have a surprisingly wide range of dielectric constants

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

163

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

194106

Kód UT WoS článku

001617322100009

EID výsledku v databázi Scopus

2-s2.0-105022233149