Calculation of the interfacial tension of gas/water, gas/oil and oil/gas mixtures with molecular sumulation.
type: Dataset
description: The prediction of interfacial tension of fluids is critical for many industrial applications. Advances in molecular simulation, and the recent evolution of supercomputing calculations allow for some years to predict the values of interfacial tension for complex systems. A work involving liquid / vapor equilibrium of pure compounds SO2, O2, N2 and Ar show that the models used can impact the quality of the prediction. Simulations of acid gas / alkane equilibrium such CO2 / n-butane, CO2 / n-decane or H2S / n-pentane were then performed. They have demonstrated the performance of methods of Monte Carlo simulations for the reproduction of interfacial tensions for such system. The study of ternary systems H2O / N2+CH4 and H2O / CO2+H2S has also shown that using molecular dynamics could help the equilibration of the simulated systems. The study of liquid / vapor equilibrias of sodium chloride brines show that certain non-polarizable models perform very well to predict the changes in the interfacial tension with the molarity of salt. The core-shell polarizable models based on the Drude oscillator model chosen did not allow to predict brines densities and the interfacial tensions. Finally, the study of water / alkane equilibria in the presence of salt or methanol showed that the molecular dynamics methods allow to predict quantitatively interfacial tension values for this kinds of interfaces. The effect of alcohol lowering the interfacial tension has been observed : this small surfactant populate the interfacial region at weak concentration.
identifier: NNT: 2013CLF22392
issued: 2026-05-05T22:56:15.007029
language: fr
modified: 2026-05-05T22:56:15.007034
contact point: Organization
  fn: CCSD
keyword: acid-gas
keyword: adsorption
keyword: binary-mixtures
keyword: brines
keyword: chimothechemical-sciencesother
keyword: corps-purs
keyword: dynamique-moleculaire
keyword: equilibres-liquide--liquide
keyword: gaz-acides
keyword: infoeu-reposemanticsdoctoralthesis
keyword: liquid--liquid-equilibrium
keyword: melanges-binaires
keyword: melanges-ternaires
keyword: methodes-de-monte-carlo
keyword: molecular-dynamics
keyword: molecular-simulation
keyword: monte-carlo
keyword: polarisabilite
keyword: polarizability
keyword: saumures
keyword: simulation-moleculaire
keyword: solubilite
keyword: surface-tension
keyword: tension-interfaciale
keyword: ternary-mixtures
keyword: theses
landing page: https://theses.hal.science/tel-00962483

Calculation of the interfacial tension of gas/water, gas/oil and oil/gas mixtures with molecular sumulation.
type: Distribution
format: HTML
issued: 2026-05-05T22:56:15.089856
modified: 2026-05-05T22:56:14.955396
access URL: https://theses.hal.science/tel-00962483

test_moissonnage_selune
type: Agent