A structural indicator for water built upon potential energy considerations
| Autor: | Gustavo A. Appignanesi, Francesco Sciortino, Joan Manuel Montes de Oca |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
AMORPHOUS MATERIALS AMORPHOUS SOLIDS 010304 chemical physics Specific heat Hydrogen bond Component (thermodynamics) General Physics and Astronomy 010402 general chemistry 01 natural sciences Potential energy Local structure supercooled water molecular dynamic simulation glass transition 0104 chemical sciences purl.org/becyt/ford/1 [https] Chemical physics THERMAL FLUCTUATIONS 0103 physical sciences Amorphous ice purl.org/becyt/ford/1.4 [https] Molecule THERMODYNAMIC PROPERTIES Physics::Chemical Physics Physical and Theoretical Chemistry Supercooling |
| Zdroj: | CONICET Digital (CONICET) Consejo Nacional de Investigaciones Científicas y Técnicas instacron:CONICET |
| Popis: | We introduce a parameter-free structural indicator to classify local environments of water molecules in stable and supercooled liquid states, which reveals a clear two-peak distribution of local properties. The majority of molecules are tetrahedrally coordinated (T molecules), via low-energy hydrogen bonds. The minority component, whose relative concentration decreases with a decrease in the temperature at constant pressure, is characterized by prevalently three-coordinated molecules, giving rise to a distorted local network around them (D molecules). The inter-conversion between T and D molecules explains the increasing specific heat at constant pressure on cooling. The local structure around a T molecule resembles the one found experimentally in low-density amorphous ice (a network structure mostly composed by T molecules), while the local structure around a D molecule is reminiscent of the structural properties of high-density amorphous ice (a network structure composed by a mixture of T and D molecules). Fil: Montes de Oca, Joan Manuel. University of Chicago; Estados Unidos Fil: Sciortino, Francesco. Sapienza Universidad de Roma. Dipartimento di Fisica; Italia Fil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina |
| Databáze: | OpenAIRE |
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