On a molecular origin of properties of water

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F22%3A43897242" target="_blank" >RIV/44555601:13440/22:43897242 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732222016397" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732222016397</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2022.120100" target="_blank" >10.1016/j.molliq.2022.120100</a>

Result language
angličtina
Original language name
On a molecular origin of properties of water
Original language description
Using the Reference-Average-Mayer perturbation theory, effective temperature-dependent site-site potentials are constructed from a realistic water model to provide a missing direct link between complex force fields (intermolecular interaction models) and artificial simple theoretical models used to explain properties of supercooled water. It is shown, using the TIP4P interaction model, that the effective site-site interactions change qualitatively their character with changes of thermodynamic conditions and assume, at low temperatures, the form of a double well which gives rise to the existence of two metastable forms of supercooled water. Since the theory possesses capacity to provide the site-site correlation functions even in an analytic form it may form a basis for developing a molecular-based equation of state of water.
Czech name
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Czech description
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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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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