Molecular Dynamics Simulations and Theory of Interfaces of Oligomers Jonathan G. Harris and Yantse Wang


These proceedings summarize recent work in our group studying the structure of interfaces involving molecular fluids. Two types of systems are discussed. First, we summarize simulations of the structure and surface tension of liquid-vapor interfaces of the alkanes eicosane and decane. Then, we describe the results of simulations of the confined films studied in surface force apparatus and atomic force microscopy experiments. Our simulations show that in both films of normal and branched alkanes, the formation of a layered structure is observed. The branching inhibits this layering, especially in the narrowest pores. In addition an examination of the molecular motions indicates that a transition to a solid or glassy state is not a prerequisite for layering or oscillating solvation forces.

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This work has been supported by the Office of Naval Research and. the Petroleum Research Fund administered by the American Chemical Society. The authors also acknowledge support from the MIT Sloan Fund and the Herman P. Meisnner Career Development Chair. We also acknowledge the Pittsburgh Supercomputer Center for a grant on time on their Cray Y/MP.

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Correspondence to Jonathan G. Harris.

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Harris, J.G., Wang, Y. Molecular Dynamics Simulations and Theory of Interfaces of Oligomers Jonathan G. Harris and Yantse Wang. MRS Online Proceedings Library 291, 585–590 (1992).

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