Comparing the performance of two structural indicators for different water models while seeking for connections between structure and dynamics in the glassy regime
| Autor: | Sebastián R. Accordino, Gustavo A. Appignanesi, Joan Manuel Montes de Oca, L. M. Alarcón, A.R. Verde |
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| Rok vydání: | 2019 |
| Předmět: |
Work (thermodynamics)
STRUCTURE Físico-Química Ciencia de los Polímeros Electroquímica Shell (structure) General Physics and Astronomy 010402 general chemistry 01 natural sciences Measure (mathematics) purl.org/becyt/ford/1 [https] 0103 physical sciences Water model purl.org/becyt/ford/1.4 [https] WATER Statistical physics Physical and Theoretical Chemistry Preference (economics) Mathematics 010304 chemical physics Ciencias Químicas Contrast (statistics) 0104 chemical sciences Constraint (information theory) Orders of magnitude (time) CIENCIAS NATURALES Y EXACTAS DYAMICS SUPERCOOLED |
| Zdroj: | CONICET Digital (CONICET) Consejo Nacional de Investigaciones Científicas y Técnicas instacron:CONICET |
| ISSN: | 1089-7690 |
| Popis: | In this work, we compare the performance of two structural indicators based on the degree of translational order up to the second coordination shell in three water models: SPC/E, TIP4P/2005, and TIP5P. Beyond directly contrasting their distributions for different temperatures to evidence their usefulness in estimating the fraction of structured and unstructured molecules and, when possible, their classification capability, we also correlate them with an indirect measure of structural constraint: the dynamic propensity. Furthermore, this procedure enables us to show the existence of evident correlations between structural and dynamical information. More specifically, we find that locally structured molecules display a preference for low dynamic propensity values and, more conspicuously, that locally unstructured molecules are extremely subject to high dynamic propensity. This result is particularly relevant for the supercooled regime where the establishment of firm links between the structure and dynamics has remained rather elusive since the occurrence of dynamics that vary in orders of magnitude upon supercooling usually contrast with barely noticeable overall structural changes. Fil: Verde, Alejandro Raúl. 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 Fil: Montes de Oca, Joan Manuel. 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 Fil: Accordino, Sebastián R.. 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 Fil: Alarcón, Laureano M.. 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 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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