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Self-consistent generalized Langevin equation theory of the dynamics of multicomponent atomic liquids

Lázaro-Lázaro, Edilio and Mendoza-Méndez, Particia and Elizondo Aguilera, Luis Fernando and Perera-Burgos, Jorge Adrián and Ramírez-González, Pedro Ezequiel and Pérez-Ángel, Gabriel and Castañedo-Priego, Ramón and Medina-Noyola, Magdaleno (2017) Self-consistent generalized Langevin equation theory of the dynamics of multicomponent atomic liquids. Journal of Chemical Physics, 146, p. 184506. American Institute of Physics (AIP). DOI: 10.1063/1.4983217 ISSN 0021-9606

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Abstract

A fundamental challenge of the theory of liquids is to understand the similarities and differences in the macroscopic dynamics of both colloidal and atomic liquids, which originate in the (Newtonian or Brownian) nature of the microscopic motion of their constituents. Starting from the recently discovered long-time dynamic equivalence between a colloidal and an atomic liquid that share the same interparticle pair potential, in this work we develop a self-consistent generalized Langevin equation theory for the dynamics of equilibrium multicomponent atomic liquids, applicable as an approximate but quantitative theory describing the long-time diffusive dynamical properties of simple equilibrium atomic liquids. When complemented with a Gaussian-like approximation, this theory is also able to provide a reasonable representation of the passage from a ballistic to diffusive behavior. We illustrate the applicability of the resulting theory with three particular examples, namely, a monodisperse and a polydisperse monocomponent hard-sphere liquid and a highly size-asymmetric binary hard-sphere mixture. To assess the quantitative accuracy of our results, we perform event-driven molecular dynamics simulations, which corroborate the general features of the theoretical predictions.

Item URL in elib:https://elib.dlr.de/118220/
Document Type:Article
Title:Self-consistent generalized Langevin equation theory of the dynamics of multicomponent atomic liquids
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Lázaro-Lázaro, EdilioUNSPECIFIEDUNSPECIFIED
Mendoza-Méndez, ParticiaUNSPECIFIEDUNSPECIFIED
Elizondo Aguilera, Luis FernandoInstitute of Materials Physics in SpaceUNSPECIFIED
Perera-Burgos, Jorge AdriánUNSPECIFIEDUNSPECIFIED
Ramírez-González, Pedro EzequielUNSPECIFIEDUNSPECIFIED
Pérez-Ángel, GabrielUNSPECIFIEDUNSPECIFIED
Castañedo-Priego, RamónUNSPECIFIEDUNSPECIFIED
Medina-Noyola, MagdalenoUNSPECIFIEDUNSPECIFIED
Date:2017
Journal or Publication Title:Journal of Chemical Physics
Refereed publication:Yes
Open Access:No
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
Volume:146
DOI :10.1063/1.4983217
Page Range:p. 184506
Publisher:American Institute of Physics (AIP)
ISSN:0021-9606
Status:Published
Keywords:glass transition; binary mixtures; self-consistent generalized Langevin equation
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Research under Space Conditions
DLR - Research area:Raumfahrt
DLR - Program:R FR - Forschung unter Weltraumbedingungen
DLR - Research theme (Project):R - Vorhaben Materialdesign und neue Materialien
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Voigtmann, Dr.rer.nat. Thomas
Deposited On:16 Jan 2018 15:30
Last Modified:08 Mar 2018 18:42

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