Molecular Dynamics Simulations for Surfactant Research (A Review)
Anastasia Ivanova, I. N. Koltsov, A. A. Groman, Аlexey Cheremisin
Abstract
Abstract This review discusses the theoretical basis and examples of implementation of various molecular modeling approaches to the investigation of the properties of surfactants. These surfactant properties include the ability to reduce the interfacial tension and alter the wettability and viscosity of solutions for the purposes of chemical flooding of crude oil reservoirs. A comparative analysis of the advantages and disadvantages of the existing molecular dynamics simulation methods is further provided. It is shown that molecular modeling methods can significantly facilitate the choice of surfactants for specific oil field conditions and can serve as a potential alternative to experimental measurements.