abstract

• In this work, we present a first-principles theoretical framework for the description of structural and dynamical behaviors of ionic liquids. This framework applies the self-consistent generalized Langevin equation (SCGLE) theory, which predicts the dynamically arrested states of several physical systems, including charge and size asymmetric ionic liquids. In its current form, the SCGLE is a particularly useful framework for predictions of arrested and partially arrested states in both classical and room-temperature molten salts, electrolytic solutions, and superionic conductors. Some illustrative examples of the predictive power of our framework are presented in this work, showing its potential application in design and development of novel conducting materials. © 2022 Author(s).

authors

• Cortes-Morales E.C.
• Ramírez González Pedro Ezequiel
• Sánchez-Díaz L.E.

publication date

• 2022-01-01

funding provided via

• Consejo Nacional de Ciencia y Tecnología, CONACYT: 1631, 257636, CB-2015–01  Grant

published in

• Physics of Fluids  Journal

keywords

• Differential equations; Solid electrolytes; 'current; Dynamical behaviors; Dynamical properties; First principles; Generalized Langevin equation; Generalized Langevin equation theories; Physical systems; Room-temperature molten salts; Structural behaviors; Theoretical framework; Ionic liquids

Digital Object Identifier (DOI)

• 10.1063/5.0095000

PubMed ID

start page

end page

volume

• 34

issue

• 8