Structure of supercooled water: Polarizable BK3 model versus non-polarizable models
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F18%3A43894142" target="_blank" >RIV/44555601:13440/18:43894142 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732218305476" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732218305476</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2018.03.117" target="_blank" >10.1016/j.molliq.2018.03.117</a>
Alternative languages
Result language
angličtina
Original language name
Structure of supercooled water: Polarizable BK3 model versus non-polarizable models
Original language description
The polarizable BK3 model of water was simulated, using both Monte Carlo and molecular dynamics methods, along isobars p?=?1 and 1000?bar for temperatures ranging from supercritical down to 228.15?K with the focus on details of its structure and changes with temperature. Since overwhelming majority of results for supercooled model water have been obtained for non-polarizable models, in most cases the ST2 one, we also simulated at corresponding conditions this model along with another, and qualitatively different non-polarizable model, TIP4P/Ice for comparison. In addition to commonly used various order parameters to characterize the structure, and a detailed analysis of the spatial distribution function over the first three coordination shells, we also employ a geometric construction based on the Delaunay tessellation, the method independent of any a priori defined quantity. All these analyses aim at an examination to what extent qualitative differences in the models (force fields) affect the observed structure. It is found that in most cases the polarizable BK3 model and TIP4P/Ice water yield very similar structural properties. On the contrary, ST2 water exhibits, in majority cases, even qualitatively different properties and these findings are discussed in detail. The obtained results suggest that any conclusion on the behavior of supercooled water based on the ST2 model should be taken, at least, with caution.
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
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
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
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Volume of the periodical
2018
Issue of the periodical within the volume
261
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
16
Pages from-to
303-318
UT code for WoS article
000436222000032
EID of the result in the Scopus database
2-s2.0-85045388187