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Publication Citation: Molecular Dynamics Study of Liquids in Contact with Tethered Chains

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Author(s): Raymond D. Mountain;
Title: Molecular Dynamics Study of Liquids in Contact with Tethered Chains
Published: December 13, 2000
Abstract: The results of a series of molecular dynamics simulationss of long chain molecules in contact with a surface, with water films, and with water-acetonitrile films are discussed. The number of chains per unit area is about 1/2 of the close packed density. First, the chains are placed in contact with the surface only and the temperature variation of the resulting chain conformations are examined. Next, a water film is placed on the free surface formed by the end groups of the chains. The chain conformations are not strongly modified by this water layer. However, when the water film is between the surface and chains, an increased amount of order in the chain conformation results. Finally, a film of water-acetontrile is placed between two chain layers and the temperature variation of the chain and liquid profiles is examined.
Citation: NIST Interagency/Internal Report (NISTIR) - 6593
Keywords: acetonitrile;liquid film;mixture;molecular dynamics;tethered chain molecules;water
Research Areas: Molecular Physics