Molecular Dynamics Simulation of the Oil Sequestration Properties of a Nonionic Rhamnolipid.

ABSTRACT: A detailed molecular dynamics simulation study is presented on the behavior of aggregates composed of the nonionic monorhamnolipid α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (Rha-C10-C10) and decane in bulk water. A graph theoretical approach was utilized to characterize the size and composition of the many aggregates generated in our simulations. Overall, we observe that the formation of oil in Rha-C10-C10 aggregates is a favorable process. Detailed analysis on the surfactant/oil aggregate shows that larger aggregates are stable. The shape and size of the aggregates are widely distributed, with the majority of the aggregates preferring ellipsoidal or cylindrical structures. Irrespective of the decane concentration in the system, we did not observe free decane in any of the sim

SUBMITTER: Luft CM 

PROVIDER: S-EPMC5931930 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature