Structure–Property Relationship of Sulfosuccinic Acid Diester Sodium Salt Micelles: 3D-QSAR Model and DPD Simulation

Abstract

The objective of this study was to develop structure–property relationship of a series of sulfosuccinic acid diester sodium salts required for industrial purposes. In this paper, three-dimensional quantum structure–activity relationship (3D-QSAR) method studies are performed to elucidate the relationship between critical micelle concentration (CMC) activity and molecular 3D structural features. Two regression models are developed by partial least squares (PLS) and genetic function approximation (GFA), respectively. The training set of PLS-QSAR model generates a correlation coefficient (R2) = 0.94539300 and sum of square of residues (S2) = 0.32764200. For the GFA-QSAR model, the training set yields R2 = 1.00000000. It is shown that the GAF method effectively improves the test accuracy significantly. Dissipative particle dynamics (DPD) mesoscopic molecular simulation method is carried out on the aggregation behavior of polyoxyethylene (n) stearyl ether sodium sulfosuccinate (PSSE-n) surfactant micelles. In the DPD simulation, water molecular (solvent) and colloidal particles are replaced by a set of DPD particles. The results demonstrated that sensitive PSSE-n molecules can assemble into special structures in specific solution concentration, such as star-shaped micelle, spherical micelle, rodlike micelle, and lamellar phase. DPD simulation can be used as an efficient method for studying the structure–property relationship of sulfosuccinic acid diester sodium salts.