Molecular Dynamics Simulation of the Oil Sequestration Properties of a Nonionic Rhamnolipid
| Autor: | Elango Munusamy, Jeanne E. Pemberton, Charles M. Luft, Steven D. Schwartz |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Binding energy Rhamnolipid Decane Bulk water 010501 environmental sciences 010402 general chemistry 01 natural sciences Article 0104 chemical sciences Surfaces Coatings and Films Molecular dynamics chemistry.chemical_compound Pulmonary surfactant chemistry Chemical physics Materials Chemistry Molecule Physical and Theoretical Chemistry 0105 earth and related environmental sciences |
| Popis: | 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 simulations. Further insights into the binding energy of decane were carried out using free-energy perturbation calculations. The results showed that the trapped decane molecules provide stability to the Rha-C10-C10 aggregates of size N = 50 which are shown to be unstable in our previous study and allow for the growth of larger aggregates than pure Rha-C10-C10 in water. The density profile plots show that decane molecules encapsulated inside the aggregate preferred to remain closer to the center of mass. This study points to the feasibility of using this biosurfactant as an environmental remediation agent. |
| Databáze: | OpenAIRE |
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