Molecular Dynamics Simulation Study of Interaction between Model Rough Hydrophobic Surfaces

Changsun Eun; Max L. Berkowitz

doi:10.1021/jp110608p

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arXiv · 1106.0312

Molecular Dynamics Simulation Study of Interaction between Model Rough Hydrophobic Surfaces

Changsun Eun·Max L. Berkowitz

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Abstract

We study some aspects of hydrophobic interaction between molecular rough and flexible model surfaces. The model we use in this work is based on a model we used previously (Eun, C.; Berkowitz, M. L. J. Phys. Chem. B 2009, 113, 13222-13228), when we studied the interaction between model patches of lipid membranes. Our original model consisted of two graphene plates with attached polar headgroups; the plates were immersed in a water bath. The interaction between such plates can be considered as an example of a hydrophilic interaction. In the present work we modify our previous model by removing the charge from the zwitterionic headgroups. As a result of this procedure, the plate character changes; it becomes hydrophobic. By separating the total interaction (or potential of mean force, PMF) between plates into the direct and the water-mediated interactions we observe that the latter changes from repulsive to attractive, clearly emphasizing the important role of water as a medium. We also investigate the effect of roughness and flexibility of the headgroups on the interaction between plates and observe that roughness enhances the character of the hydrophobic interaction. The presence of a dewetting transition in a confined space between charge-removed plates confirms that the interaction between plates is strongly hydrophobic. In addition, we notice that there is a shallow local minimum in the PMF in case of charge-removed plates. We find that this minimum is associated with the configurational changes that flexible headgroups undergo, as the two plates are brought together.

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Changsun Eun, Max L. Berkowitz. 2011-06-01. Molecular Dynamics Simulation Study of Interaction between Model Rough Hydrophobic Surfaces. https://doi.org/10.1021/jp110608p

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