Exploring the Free Energy Landscape To Predict the Surfactant Adsorption Isotherm at the Nanoparticle-Water Interface.

ABSTRACT: The long-lasting stability of nanoparticle (NP) suspensions in aqueous solution is one of the main challenges in colloidal science. The addition of surfactants is generally adopted to increase the free energy barrier between NPs and hence to ensure a more stable condition avoiding the NP sedimentation. However, a tailored prediction of surfactant concentration enabling a good dispersion of NPs is still an ambitious objective. Here, we demonstrate the efficiency of coupling steered molecular dynamics (SMD) with the Langmuir theory of adsorption in the low surfactant concentration regime, to predict the adsorption isotherm of sodium-dodecyl-sulfate (SDS) on bare α-alumina NPs suspended in aqueous solution. The resulting adsorption free energy landscapes (FELs) are also investigated by tuning

SUBMITTER: De Angelis P 

PROVIDER: S-EPMC6891862 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature