A two-structure equation of state for super cooled and stretched light and heavy water

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F17%3A00522555" target="_blank" >RIV/61388998:_____/17:00522555 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

A two-structure equation of state for super cooled and stretched light and heavy water

Original language description

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).

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

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OECD FORD branch

20303 - Thermodynamics

Project

<a href="/en/project/GJ15-07129Y" target="_blank" >GJ15-07129Y: Surface Tension of Water and Aqueous Mixtures at Equilibrium and Metastable States</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection

Engineering Sciences and Fundamentals 2017 - Core Programming Area at the 2017 AIChE Annual Meeting

ISBN

978-151085790-2

ISSN

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e-ISSN

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Number of pages

8

Pages from-to

845-852

Publisher name

AIChE

Place of publication

Minneapolis

Event location

Minneapolis

Event date

Oct 29, 2017

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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