Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43921487" target="_blank" >RIV/60461373:22340/20:43921487 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcb.0c02641" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcb.0c02641</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.0c02641" target="_blank" >10.1021/acs.jpcb.0c02641</a>

Result language
angličtina
Original language name
Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems
Original language description
Charge scaling, rationalized as MDEC (molecular dynamics in electronic continuum) or ECC (electronic continuum correction), has become a widely used simple approach to how to avoid self-consistent induced dipoles yet approximately take into account the effects of electronic polarizability. It has been assumed that the continuum permittivity does not depend on density; in turn, pressure is calculated by standard formulas. In this work, we elaborate a complementary approximation of density-independent molecular polarizability and derive formulas for pressure corrections within the MDEC framework; real behavior lies between these two extremes. The pressure corrections for test ionic systems are huge and negative, leading to sizable densities in constant-pressure MDEC simulations. A comparison of MDEC results with equivalent polarizable systems gives a good pressure match for a crystal but very low MDEC pressures for ionic liquids. These results witness about the importance of a correct density dependence not only of continuum permittivity in MDEC simulations but also of polarizability in polarizable simulations. Copyright © 2020 American Chemical Society.
Czech name
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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
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA18-16577S" target="_blank" >GA18-16577S: Droplets, ice and aerosols in silico: Combining ab initio and classical approaches</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

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

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