Molecular simulations of alkali metal halide hydrates
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F23%3A00572687" target="_blank" >RIV/67985858:_____/23:00572687 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/23:43897803
Result on the web
<a href="https://hdl.handle.net/11104/0343298" target="_blank" >https://hdl.handle.net/11104/0343298</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2023.122197" target="_blank" >10.1016/j.molliq.2023.122197</a>
Alternative languages
Result language
angličtina
Original language name
Molecular simulations of alkali metal halide hydrates
Original language description
It has been known that classical molecular simulations of concentrated aqueous electrolyte solutions are limited by the ability of microscopic models (force fields) to predict the correct values of salt solubility, which also requires their ability to faithfully model crystalline salts. Previous simulation studies have often focused on the solubility of anhydrous crystalline salts, but virtually never on crystalline hydrates, except for hydrohalite, NaCl⋅2H2O, despite there are at least 23 experimentally known different hydrates that can precipitate from alkali-halide solutions. This work attempts to fill this gap in hydrate simulation studies by systematically investigating the ability of the best force fields selected to qualitatively capture the stability of the individual phases of various alkali-halide hydrates and to quantitatively predict their lattice parameters. First, we show that the nonpolarizable force fields studied often fail to model hydrates containing the Li+ cations, whereas the polarizable force fields recently refined by us are able to model all the hydrates except for LiCl⋅H2O. Second, we further refine our FFs for Li+ to yield stable LiCl⋅H2O. Third, our simulations clarify the positions of the Li+ cations in the ???? phases of LiBr⋅H2O and LiI⋅H2O, whose distributions were previously described only as stochastic. As a byproduct, a simple and reliable simulation methodology suitable also for complex polarizable models and nonorthorhombic crystal lattices is proposed and tested, based on simulations of finite crystals floating in vacuum.
Czech name
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Czech description
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Classification
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
Result continuities
Project
<a href="/en/project/GA22-03380S" target="_blank" >GA22-03380S: Aqueous mixtures with salts under extreme conditions – accurate experiments, molecular simulations and modeling</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
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 Molecular Liquids
ISSN
0167-7322
e-ISSN
1873-3166
Volume of the periodical
384
Issue of the periodical within the volume
15 August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
122197
UT code for WoS article
001013727400001
EID of the result in the Scopus database
2-s2.0-85161020400