摘要：Surfactants play a crucial role in tertiary oil recovery by reducing the interfacial tension between immiscible phases, altering surface wettability, and improving foam film stability. Oil reservoirs have high temperatures and high pressures, making it difficult and hazardous to conduct lab experiments. In this context, molecular dynamics (MD) simulation is a valuable tool for complementing experiments. It can effectively study the microscopic behaviors (such as diffusion, adsorption, and aggregation) of the surfactant molecules in the pore fluids and predict the thermodynamics and kinetics of these systems with a high degree of accuracy. MD simulation also overcomes the limitations of traditional experiments, which often lack the necessary temporal-spatial resolution. Comparing simulated results with experimental data can provide a comprehensive explanation from a microscopic standpoint. This article reviews the state-of-the-art MD simulations of surfactant adsorption and resulting interfacial properties at gas/oil-water interfaces. Initially, the article discusses interfacial properties and methods for evaluating surfactant-formed monolayers, considering variations in interfacial concentration, molecular structure of the surfactants, and synergistic effect of surfactant mixtures. Then, it covers methods for characterizing microstructure at various interfaces and the evolution process of the monolayers' packing state as a function of interfacial concentration and the surfactants' molecular structure. Next, it examines the interactions between surfactants and the aqueous phase, focusing on headgroup solvation and counterion condensation. Finally, it analyzes the influence of hydrophobic phase molecular composition on interactions between surfactants and the hydrophobic phase. This review deepened our understanding of the micro-level mechanisms of oil displacement by surfactants and is beneficial for screening and designing surfactants for oil field applications.

关键字：enhanced oil recovery; CO2 foam; microemulsion; surfactant monolayers; interfacial properties; molecular dynamics simulation

ISSN号： 1420-3049

卷、期、页：卷29期13

发表日期：2024-07-01

期刊分区（SCI为中科院分区）：二区

收录情况：SCI（科学引文索引印刷版）,SCIE（科学引文索引网络版）

发表期刊名称：MOLECULES

参与作者：Yang, Shu,Liang, Yunfeng,Li, Rongjuan,Tsuji, Takeshi,Niu, Ben

通讯作者：Li, Jingwei

第一作者：贾冀辉,彭勃

论文类型：期刊论文

论文概要：贾冀辉,Yang, Shu,Li, Jingwei,Liang, Yunfeng,Li, Rongjuan,Tsuji, Takeshi,Niu, Ben,彭勃，Review of the Interfacial Structure and Properties of Surfactants in Petroleum Production and Geological Storage Systems from a Molecular Scale Perspective，MOLECULES，2024，卷29期13

论文题目：Review of the Interfacial Structure and Properties of Surfactants in Petroleum Production and Geological Storage Systems from a Molecular Scale Perspective