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Molecular Dynamics Study of Tethered Chains



Raymond D. Mountain, Joseph B. Hubbard, Curtis W. Meuse, V Simmons


The results of a series of molecular dynamics simulations of monolayer films formed by tethered, long chain molecules (octadecanthiol) are discussed. The emphasis is on the structure of the chains. The density profiles, the distribution of gauche defects along the chains, and two orientation measures are described. Where possible, the connections with experimental probes of such films are mentioned.
NIST Interagency/Internal Report (NISTIR) - 6481
Report Number


long chain molecules, molecular dynamics, monolayer films


Mountain, R. , Hubbard, J. , Meuse, C. and Simmons, V. (2000), Molecular Dynamics Study of Tethered Chains, NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD (Accessed May 26, 2024)


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Created March 1, 2000, Updated October 16, 2008