Enhancing the emulsification and demulsification efficiency of switchable surfactants through molecular dynamics simulation: The roles of surfactant concentration, salinity, and structure

This study aims to investigate the impacts of a surfactant structure, surfactant concentration, and salt content on switchable emulsification processes through molecular dynamics (MD) simulations. Specifically, we focus on assessing the properties and behaviors of water/tetradecane systems containing CO₂-switchable acetamidine surfactant N’-dodecyl-N, N-dimethylacetamidine (C₁₂DMAA) and C₁₈ naphthalene sulfonate (C₁₈PS), both of which are relevant to enhanced oil recovery processes. Utilizing MD simulations, we comprehensively explore the influence of the molecular composition of switchable surfactants, salinity, and surfactant concentration on the reversible processes of emulsification and demulsification in a complex oil/water/C₁₈PS/C₁₂DMAA system. This system can be activated through the injection of CO₂ or N₂ gas. Various analyses, including molecule mobility, hydration behavior, void volume analysis, a solvent accessible surface area (SASA), a diffusion coefficient, and relative concentration profiles, are employed to gain insights into the emulsification and demulsification processes. Our study reveals that lower surfactant concentrations result in the formation of partial emulsions, while the presence of salt disrupts surfactant hydration and weakens emulsification properties. Additionally, we observe that the impact of hydrogen bonding interactions is less pronounced at lower surfactant concentrations. Furthermore, the MD simulations provided insights into the interplay of a surfactant monomer number and alkyl phenyl introduction with a solvent-accessible surface area (SASA) and a void volume. Understanding these factors is crucial for designing and optimizing emulsion systems, particularly in oil recovery processes. The findings advance our understanding of CO₂/N₂-switchable surfactants, offering insights into their potential for sustainable development in the petroleum industry. This research contributes to the optimization of switchable surfactants, providing a foundation for improved emulsification processes in enhanced oil recovery applications.