Electronic continuum correction without scaled charges
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F20%3A43901134" target="_blank" >RIV/60076658:12310/20:43901134 - isvavai.cz</a>
Výsledek na webu
<a href="https://www.sciencedirect.com/science/article/pii/S0167732220300313?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732220300313?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2020.113571" target="_blank" >10.1016/j.molliq.2020.113571</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Electronic continuum correction without scaled charges
Popis výsledku v původním jazyce
In recent years the "Pandora's box" of charges used in classical simulations of nonpolarizable molecular models, especially for aqueous solutions and ionic liquids, has been opened. Particularly we refer to the Electronic continuum correction (ECC) model that suggests applying scaled down charges of ions and tearing down the 'dogma' of identical charges used to describe the potential energy surfaces (PES) and dipole moment surface (DMS). We elaborate on both ideas and integrate them into a consistent description of 'real' atomic charges of water and ions, which does not necessarily need to violate the 'dogma'. We promote ECC epsilon approach directly incorporating the electronic polarizability into screening of electrostatic interactions, avoiding the use of scaled charges, which perplex the comparison with experiment, ab initio or polarizable models and are cumbersome for interactions with external electric or magnetic fields. We conclude that none of the existing nonpolarizable water models is fully consistent with the continuum electronic polarizability and stimulate a quest for a better model implementing ECC epsilon ideas. (C) 2020 Elsevier B.V. All rights reserved.
Název v anglickém jazyce
Electronic continuum correction without scaled charges
Popis výsledku anglicky
In recent years the "Pandora's box" of charges used in classical simulations of nonpolarizable molecular models, especially for aqueous solutions and ionic liquids, has been opened. Particularly we refer to the Electronic continuum correction (ECC) model that suggests applying scaled down charges of ions and tearing down the 'dogma' of identical charges used to describe the potential energy surfaces (PES) and dipole moment surface (DMS). We elaborate on both ideas and integrate them into a consistent description of 'real' atomic charges of water and ions, which does not necessarily need to violate the 'dogma'. We promote ECC epsilon approach directly incorporating the electronic polarizability into screening of electrostatic interactions, avoiding the use of scaled charges, which perplex the comparison with experiment, ab initio or polarizable models and are cumbersome for interactions with external electric or magnetic fields. We conclude that none of the existing nonpolarizable water models is fully consistent with the continuum electronic polarizability and stimulate a quest for a better model implementing ECC epsilon ideas. (C) 2020 Elsevier B.V. All rights reserved.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/GA17-10734S" target="_blank" >GA17-10734S: Molekulární popis jevů v elektrické dvojvrstvě - predikce a interpretace experimentálních dat počítačovými simulacemi</a><br>
Návaznosti
S - Specificky vyzkum na vysokych skolach
Ostatní
Rok uplatnění
2020
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Journal of Molecular Liquids
ISSN
0167-7322
e-ISSN
—
Svazek periodika
314
Číslo periodika v rámci svazku
SEP 15 2020
Stát vydavatele periodika
BE - Belgické království
Počet stran výsledku
9
Strana od-do
—
Kód UT WoS článku
000561905700015
EID výsledku v databázi Scopus
2-s2.0-85087201706