Simulations of molecular dynamics of cyanoadamantane multilayers between graphite substrates

• Autorzy: Brol P. , Pałucha S. , Skrzypek M. , Gburski Z.
• Konferencja: E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

cyanoadamantane; graphite walls; molecular dynamics; order parameter; simulations; velocity autocorrelation function

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 2
• Strony: 483--490
• Opis fizyczny: Bibliogr. 14 poz.

Twórcy

autor

Brol P.

• pl.edu.icm.yadda.desklight.model.Affiliation@dfb9c3e3

autor

Pałucha S.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007, Katowice, Poland

autor

Skrzypek M.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007, Katowice, Poland

autor

Gburski Z.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007, Katowice, Poland

Bibliografia

• [1] HANSEN F.Y., BRUCH L.W., Phys. Rev. B, 51 (1995), 2515.
• [2] CATHIAUX D., SOKOLIC F., DESCAMPS M, PERERA A., Mol. Phys., 96 (1999), 1033.
• [3] KUCHTA B., DESCAMPS M., AFFOUARD F., J. Chem. Phys., 109 (1998), 6753.
• [4] HANSEN F.Y., HERWIG K.W., MATTHIES B., TAUB H., Phys. Rev. Lett., 83 (1999), 2362.
• [5] BRUCH L., COLE M.W., ZAREMBA E., Physical Adsorption: Forces and Phenomena. Intl. Series, Monographs in Chemistry, No. 33, Oxford University Press, Oxford, 1997.
• [6] HANSEN F.Y., BRUCH L.W., Phys. Rev. B, 64 (2001), 045413.
• [7] KACZOR K., KACHEL K., GBURSKI Z., Mol. Phys., 100 (2002), 1537.
• [8] WILLART J.F., DESCAMPS D., BEZAKOUR N., J. Chem. Phys., 104 (1996), 2508.
• [9] MOURA RAMOS J.J., Mol. Phys., 90 (1997), 235.
• [10] ALLEN M.P., TILDESLEY D.J., Computer Simulation of Liquids, Clarendon Press, Oxford, 1989.
• [11] HAUTMAN J., KLEIN M.L., Mol. Phys., 75, (1992), 379.
• [12] BROL P., PAŁUCHA S., SKRZYPEK M., GBURSKI Z., J. Mol. Struct., 704 (2004) 115.
• [13] HANSEN J.P., MCDONALD I.R., Theory of Simple Liquids, 2nd Ed., Academic Press London, 1986.
• [14] WYCKO R.W.G., Crystal Structures, Interscience, New York, 1964, Vol. 1.