(632f) Adsorption States of Amphipatic Solutes at the Surface of Naturally Hydrophobic Minerals: A Molecular Dynamics Simulation Study
- Conference: AIChE Annual Meeting
- Year: 2007
- Proceeding: 2007 Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Thursday, November 8, 2007 - 5:10pm-5:30pm
An initial molecular dynamics simulation (MDS) study regarding interfacial phenomena at selected naturally hydrophobic surfaces is reported. Simulation results show that due to the hydrophobicicty of graphite and talc basal planes, the cationic surfactant dodecyl trimethyl ammonium bromide (DTAB) preferentially adsorbs at these surfaces through hydrophobic interactions. When a model dextrin molecule is considered, the simulation results suggest that the hydrophobic interaction between the naturally hydrophobic surfaces of graphite, talc basal plane and sulfur and the hydrophobic moieties in the dextrin molecule plays a significant role in dextrin adsorption at these surfaces. The hydroxyl group in the dextrin molecule also contributes to its adsorption at the talc basal plane surface. In contrast, dextrin was not found to adsorb at talc edge surfaces.
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