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Molecular Dynamics Simulations and Theory of Interfaces of Oligomers

Published online by Cambridge University Press:  01 January 1992

Jonathan G. Harris  and
Yantse Wang
Jonathan G. Harris
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Room 66-450, 25 Ames Street, Cambridge, Massachusetts 02139
Yantse Wang
Affiliation:
Massachusetts Institute of Technology, Department of Chemical Engineering, Room 66-450, 25 Ames Street, Cambridge, Massachusetts 02139
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 585
Copyright
Copyright © Materials Research Society 1993

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References

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