Transport Properties of Water and Sodium Dodecyl Sulfate

Abstract

In this work, results from atomistic molecular dynamics studies investigating the effect of surfactant concentration on the transport properties of bulk surfactant aqueous solutions, focusing on the anionic surfactant sodium dodecyl sulfate (SDS), are reported. The surfactant self-diffusion and the thermal conductivity of bulk aqueous SDS solutions were computed at a range of concentrations at room and boiling temperatures. Additionally, MP2f (Akin-Ojo et al., 2008, “Developing Ab Initio Quality Force Fields From Condensed Phase Quantum-Mechanics/Molecular-Mechanics Calculations Through the Adaptive Force Matching Method,” J. Phys. Chem., 129, p. 064108), one of a new generation water potentials is assessed for its suitability in reproducing the transport and thermal properties of bulk water. The thermal conductivity of MP2f water model was found to be: 0.64 W/(m⋅K) at 298 K and 0.66 W/(m⋅K) at 373 K, in much better agreement with the experimental values compared to both the rigid and the flexible TIP3P water model.