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Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations

Elizondo Aguilera, Luis Fernando and Cortés-Moralez, Ernesto and Zubieta Rico, Pablo and Medina-Noyola, Magdaleno and Castañedo-Priego, Ramón and Voigtmann, Thomas and Pérez-Ángel, Gabriel (2020) Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations. Journal of Chemical Physics, 152, p. 204501. American Institute of Physics (AIP). doi: 10.1063/5.0004200. ISSN 0021-9606.

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Abstract

We investigate the static correlations of a dipolar fluid in terms of the irreducible coefficients of the spherical harmonic expansion of the static structure factor. To this end, we develop a theoretical framework based on a soft-core version of Wertheim's solution of the mean spherical approximation (MSA), which renders the analytical determination of such coefficients possible. The accuracy of this approximation is tested by a comparison against the results obtained with the assistance of extensive molecular dynamics simulations at different regimes of concentration and temperature. Crucial aspects for the comparison of the results provided by the two methods are carefully discussed, concerning the different reference frames used in theory and simulations to describe rotations and orientations, and leading to important differences in the behavior of correlation functions with the same combination of spherical harmonic indices. We find a remarkable agreement between the two approaches in the fluid regime, thus providing a first stringent comparison of the irreducible coefficients of the spherical harmonic expansion of the dipolar fluid's static structure factor, provided by the MSA theory and molecular dynamics simulations.

Item URL in elib:https://elib.dlr.de/135067/
Document Type:Article
Title:Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Elizondo Aguilera, Luis FernandoInstitute of Materials Physics in SpaceUNSPECIFIED
Cortés-Moralez, ErnestoUniversidad Autónoma de San Luis PotosíUNSPECIFIED
Zubieta Rico, PabloUniversidad Autónoma de San Luis PotosíUNSPECIFIED
Medina-Noyola, MagdalenoUniversidad Autónoma de San Luis PotosíUNSPECIFIED
Castañedo-Priego, RamónUniversidad de GuanajuatoUNSPECIFIED
Voigtmann, ThomasThomas.Voigtmann (at) dlr.deUNSPECIFIED
Pérez-Ángel, GabrielCINVESTAV MéridaUNSPECIFIED
Date:2020
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:152
DOI :10.1063/5.0004200
Page Range:p. 204501
Publisher:American Institute of Physics (AIP)
ISSN:0021-9606
Status:Published
Keywords:static structure factor; mean-spherical approximation; dipolar fluids
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 - Research under Space Conditions
DLR - Research theme (Project):R - Material Design and New Materials
Location: Köln-Porz
Institutes and Institutions:Institute of Materials Physics in Space
Deposited By: Voigtmann, Dr.rer.nat. Thomas
Deposited On:02 Jun 2020 07:13
Last Modified:02 Jun 2020 07:13

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