Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00461204" target="_blank" >RIV/61388963:_____/16:00461204 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201501150" target="_blank" >http://dx.doi.org/10.1002/cphc.201501150</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201501150" target="_blank" >10.1002/cphc.201501150</a>
Alternative languages
Result language
angličtina
Original language name
Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations
Original language description
A systematic characterization of the competing kosmotropic and chaotropic effects of a series of divalent salts on the aqueous H-bonding structure by means of first-principles molecular dynamics simulations is presented. The structural properties are quantified by means of experimental and computed (HNMR)-H-1 chemical shifts, whereby the local environments of cations and anions can be discriminated. Complementary to the well-established structural features, a dynamical aspect is added to the concept of kosmotropes and chaotropes. The H-bond dynamics, quantified in terms of the H-bonding autocorrelation functions, shows a good correlation with the structural kosmotropic and chaotropic modifications, which are commonly referred to as the Hofmeister series. The considerably enhanced (reduced) fluctuations of the H-bonding network in the hydration shells around the anions (cations) are a complementary dynamical dimension to the concept of kosmotropic/chaotropic behavior of solvated ions.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - 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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
8
Country of publishing house
DE - GERMANY
Number of pages
8
Pages from-to
1166-1173
UT code for WoS article
000374689100013
EID of the result in the Scopus database
2-s2.0-84958618404