Toward a better understanding of activation volume and dynamic decoupling of glass-forming liquids under compression

We theoretically investigate physical properties of the pressure-induced activation volume and dynamic decoupling of ternidazole, glycerol, and probucol by the Elastically Collective Nonlinear Langevin Equation theory. Based on the predicted temperature dependence of activated relaxation under vario...

Full description

Saved in:
Bibliographic Details
Published inarXiv.org
Main Authors Phan, Anh D, Ngan, Nguyen K, Le, Nam B, Thanh, Le T M
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 28.07.2021
Subjects
Decoupling
Free energy
Molecular dynamics
Physical properties
Pressure effects
Relaxation time
Temperature dependence
Online AccessGet full text

Cover

More Information
Summary:We theoretically investigate physical properties of the pressure-induced activation volume and dynamic decoupling of ternidazole, glycerol, and probucol by the Elastically Collective Nonlinear Langevin Equation theory. Based on the predicted temperature dependence of activated relaxation under various compression, the activation volume is determined to characterize effects of pressure on molecular dynamics of materials. We find that the decoupling of the structural relaxation time of compressed systems from their bulk uncompressed value is governed by the power-law rule. The decoupling exponent exponentially grows with pressure below 2 GPa. The decoupling exponent and activation volume are intercorrelated and have a connection with the differential activation free energy. We numerically and mathematically analyze relationships among these quantities to explain many results in previous experiments and simulations.
ISSN:2331-8422