| Issue |
E3S Web of Conf.
Volume 469, 2023
The International Conference on Energy and Green Computing (ICEGC’2023)
|
|
|---|---|---|
| Article Number | 00048 | |
| Number of page(s) | 5 | |
| DOI | https://doi.org/10.1051/e3sconf/202346900048 | |
| Published online | 20 December 2023 | |
A study of the structure and thermodynamics of non-ionic microemulsion droplets: Integral equation methods (IEs) and molecular dynamics simulation (MD)
Laboratoire de Physique Appliquée, Informatique et Statistique (LPAIS), Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796 Fes, Atlas, Morocco
* e-mail: ayoub.arbia@usmba.ac.ma
This paper aims to explore the structural and thermodynamic properties of a bare neutral oil/water microemulsions (MEs), TX100 by using a combination of molecular dynamics simulations (MD) and Ornstein-Zernike integral equations (IEs) with the hypernetted chain closure relation (HNC), at different volume fractions ϕ (1.4%, 2.8%, 5%, 6.98%, 10%). The employed effective pair potential is a combination of a hard sphere, the van der Waals and a Yukawa type potential. Structural properties were studied by examining the radial distribution function (RDF), g(r), as a function of ϕ; increasing ϕ enhances order and correlation between droplets, manifesting as a narrow and pronounced correlation peak and a decrease in the average distance between MEs. Regarding the thermodynamic properties, as ϕ increase, the reduced pressure and internal energy increase exponentially.
© The Authors, published by EDP Sciences, 2023
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