Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations
| Autor: | Gabriel Pérez-Ángel, Ernesto C. Cortés-Morales, Ramón Castañeda-Priego, Luis Fernando Elizondo-Aguilera, Magdaleno Medina-Noyola, Thomas Voigtmann, Pablo F. Zubieta-Rico |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics static structure factor General Physics and Astronomy Spherical harmonics Hard spheres 010402 general chemistry 01 natural sciences mean-spherical approximation 0104 chemical sciences Spherical approximation Molecular dynamics Dipole 0103 physical sciences Statistical physics dipolar fluids Physical and Theoretical Chemistry Structure factor Reference frame |
| Zdroj: | The Journal of Chemical Physics. 152:204501 |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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