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A two-structure equation of state for super cooled and stretched light and heavy water
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SYSNO ASEP 0522555 Druh ASEP C - Konferenční příspěvek (mezinárodní konf.) Zařazení RIV D - Článek ve sborníku Název A two-structure equation of state for super cooled and stretched light and heavy water Tvůrce(i) Duška, Michal (UT-L) RID, ORCID
Hrubý, Jan (UT-L) RID, ORCID
Caupin, F. (FR)
Anisimov, M. A. (US)Číslo článku 136320 Zdroj.dok. Engineering Sciences and Fundamentals 2017 - Core Programming Area at the 2017 AIChE Annual Meeting. - Minneapolis : AIChE, 2017 - ISBN 978-151085790-2 Rozsah stran s. 845-852 Poč.str. 8 s. Forma vydání Tištěná - P Akce Engineering Sciences and Fundamentals 2017 - Core Programming Area at the 2017 AIChE Annual Meeting Datum konání 29.10.2017 - 03.11.2017 Místo konání Minneapolis Země US - Spojené státy americké Typ akce WRD Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova polyethylenes ; thermal transport ; thermal conductivity Vědní obor RIV BJ - Termodynamika Obor OECD Thermodynamics CEP GJ15-07129Y GA ČR - Grantová agentura ČR Institucionální podpora UT-L - RVO:61388998 EID SCOPUS 85048459023 Anotace Numerous thermodynamic models have been developed to explain the anomalous behavior of supercooled water. One of them, two-structure thermodynamics, is based on a concept of two interconvertible states or structures, A and B, with a fraction of conversion controlled by thermodynamic equilibrium. It has been successfully applied to explain the anomalies in supercooled water and atomistic water-like models. However a disadvantage of the previous works was that the state A (responsible for the vapor-liquid transition and serving as a “background†for the global equation of state) was introduced in the thermodynamics empirically. In this study, we have introduced state A through the Gibbs energy based on a Taylor expansion of pressure around the liquid branch of the vapor-liquid spinodal (the absolute stability limit of liquid with respect to vapor). We apply the new approach to study the difference between ordinary water (H2O) and heavy water (D2O), both exhibiting similar thermodynamic anomalies under supercooled conditions. However, heavy water has stronger hydrogen bonds, with a more pronounced tetrahedral structure, than ordinary water. We have found a significant difference between these two substances in the supercooled region. In particular, our model predicts that the Widom line in heavy water crosses the homogeneous ice nucleation line at positive pressure. We discuss the experimental consequences of this difference between water isotopes, especially for the detection of the anomalies in stretched water (at negative pressures). Pracoviště Ústav termomechaniky Kontakt Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Rok sběru 2020
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