Molecular Dynamics Simulation Of The Aggregation Behavir Of Alkyl Benzene Sulfonate Surfactants At Oil/Water Interface

The alkyl benzene sulfonate active agent has high interfacial activity and can significantly reduce the interfacial tension between oil and water.It is a widely used surfactant for oil displacement.Molecular dynamics simulation methods can help to understand the structure-activity relationship of surfactants at the microscopic level and molecular level,and obtain the microscopic action mechanism that is difficult to explain in traditional experiments.In this paper,molecular dynamics simulation method was used to study the change of interface properties and microscopic mechanism of alkyl benzene sulfonate surfactants at the oil/water interface from the microscopic point of view under normal temperature and pressure.In this paper,the interfacial properties of sodium linear alkyl benzene sulfonate with different alkyl chain lengths at the oil/water interface were investigated.The effect of the length of the alkyl chain on the performance of the surfactant was investigated.The position of the sulfonic acid group on the lipophilic group was investigated.Different sodium dodecyl benzene sulfonate was simulated at the oil/water interface to investigate the effect of different positions of sulfonic acid groups on the interfacial activity.The sodium dodecyl benzene sulfonate was simulated at different temperatures to investigate the temperature versus activity.Effect of variation of agent properties;investigation of branched-chain alkyl benzene sulfonate by studying the aggregation behavior of linear alkyl benzene sulfonate and branched alkyl benzene sulfonate surfactant at oil/water interface Interface performance impact.By calculating the parameters such as energy,density distribution,radial distribution function and hydrophobic tail sequence parameters,the influencing factors and variation laws of different structure sulfonate surfactants to reduce the interfacial tension of oil-water are theoretically studied.Sodium octadecyl benzene sulfonate has higher activity at the oil/water interface;when the sulfonic acid group is aligned with the alkyl chain,sodium dodecyl benzene sulfonate can better reduce the oil/water interfacial tension;At 298K-318 K,the interfacial tension of the alkyl benzene sulfonate decreases with increasing temperature;the linear alkyl benzene sulfonate surfactant is more capable than the branched alkyl benzene sulfonate surfactant.Good to reduce oil / water interfacial tension...