Electronic continuum correction without scaled charges

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Electronic continuum correction without scaled charges
Original language description
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.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA17-10734S" target="_blank" >GA17-10734S: Molecular description of phenomena in electrical double layer - prediction and interpretation of experimental data by computer simulations</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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