Geometry transformation of ionic surfactants and adsorption behavior on water/n-decane-interface: calculation by molecular dynamics simulation and DFT study.

ABSTRACT: Understanding the effect of surfactant structure on their ability to modify interfacial properties is of great scientific and industrial interest. In this work, we have synthesized four amide based ionic surfactants under acidic or basic conditions, including CTHA·HCl, CTEA·HCl, CTHA^-Na⁺ and CTEA^-Na⁺. Experiments have proved that the anionic surfactant with polyethylene oxide groups (CTEA^-Na⁺) had the lowest surface tension on the water/n-decane interface. Molecular dynamics simulations have been applied to investigate the structural effect on the adsorption behavior of four different surfactants. The surface tension, interface thickness, interface formation energy, density profiles, order parameters, radial distribut

SUBMITTER: Zhang W 

PROVIDER: S-EPMC9038023 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature