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Dynamical properties of homocysteine near carbon nanotube – MD simulation

Krzysztof M. Górny ,  Przemysław Raczyński ,  Zygmunt Gburski 

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

Abstract

Molecular dynamics (MD) studies are presented for the ensembles of homocysteine molecules surrounded single walled carbon nanotube. We have investigated several dynamical observables of homocysteine at the physiological temperature T = 309 K: radial distribution function, mean square displacement, diffusion coefficient, translational velocity correlation function, … etc. We also calculate the total dipole moment autocorrelation function of homocysteine molecules and dielectric loss of both samples.

 

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Related papers

Presentation: Poster at E-MRS Fall Meeting 2008, Symposium G, by Krzysztof M. Górny
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-14 12:53
Revised:   2009-06-07 00:48