Ab initio molecular dynamics approach to a quantitative description of ion pairing in water
Result description
Ion pairing of lithium and fluoride in water is described quantitatively using ab initio molecular dynamics simulations. We design a reliable computational protocol for evaluating the ion-ion potential of mean force using density functional based simulation methods. By comparison to classical molecular dynamics with empirical force fields, we establish the statistical error of the procedure. We also check the accuracy of the electronic structure description by comparison to experimental structural dataand to higher-level calculations for model systems. The present approach not only points to deficiencies in force field calculations of potentials of mean force for difficult cases of high charge density ions like the aqueous lithium fluoride pair but also allows extraction of electronic information, such as the amount of charge transfer to solvent and its dependence on the ion-ion distance.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Ab initio molecular dynamics approach to a quantitative description of ion pairing in water
Original language description
Ion pairing of lithium and fluoride in water is described quantitatively using ab initio molecular dynamics simulations. We design a reliable computational protocol for evaluating the ion-ion potential of mean force using density functional based simulation methods. By comparison to classical molecular dynamics with empirical force fields, we establish the statistical error of the procedure. We also check the accuracy of the electronic structure description by comparison to experimental structural dataand to higher-level calculations for model systems. The present approach not only points to deficiencies in force field calculations of potentials of mean force for difficult cases of high charge density ions like the aqueous lithium fluoride pair but also allows extraction of electronic information, such as the amount of charge transfer to solvent and its dependence on the ion-ion distance.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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 Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
4177-4181
UT code for WoS article
000328101000028
EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2013