The effect of external salts on the aggregation of the multiheaded surfactants: All-atom molecular dynamics studies

• Published in: Journal of molecular graphics & modelling 2022-03, Vol.111, p.108110-108110, Article 108110
• Main Authors: Dash, Sandeep, Chowdhury, Unmesh D., Bhargava, B.L.
• Format: Article
• Language: English
• Subjects: Cations; Micelles; Micellization; Molecular dynamics; Molecular Dynamics Simulation; Multiheaded surfactants; Salts; Surface-Active Agents
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2021.108110

Tailoring the molecular design of the surfactants leads to changes in the aggregation properties. The role of external salts on the aggregation properties of the multiheaded surfactants is investigated using molecular dynamics simulations. The multiheaded surfactants show differential aggregation properties on addition of external salts, as reported earlier from experimental studies. We have modelled the multiheaded surfactants to study the effect of external salts (potassium bromide and sodium salicylate) at three different concentrations using the all-atom modelling and explicit solvation. The influence of external salts on the hydration and aggregation propensity, hydrogen bonding, and the structural characteristics of the surfactant aggregates are probed using various analyses across the four groups of multiheaded surfactants. The larger salicylate ion masks the repulsion between the cationic head groups and acts as an effective promoter of aggregation. [Display omitted] •The structure of the surfactants influence their aggregation propensity.•Addition of external salt alters the aggregation of the multiheaded surfactants.•The salicylate anion reduces repulsions between the charged head groups.•The salicylate ion facilitates the formation of larger aggregates in surfactant solutions.