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1 Materials Science Poland

1 2005

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Simulations of molecular dynamics of cyanoadamantane multilayers between graphite substrates

Brol P., Pałucha S., Skrzypek M., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

483--490

Constant temperature molecular dynamic (MD) simulations have been carried out to investigate structural and dynamical properties of the multilayer of cyanoadamantanes (C10H15CN) located between the graphite substrates. The velocity autocorrelation function and the second range order parameter, for several numbers of layers and temperatures ranging from 100 to 900 K have been calculated. As the number of cyanoadamantane layers increases, the chain structure of cyanoadamantanes is gradually shown up - the consequence of increasing importance of Coulomb interaction of dipolar cyanoadamantane molecules confined between graphite planes.