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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

  • Czech description

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

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

  • 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

  • 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