Structure and dynamical behavior of fluid n-alkanes

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Abstract
The structure and the dynamical behavior of two n-alkanes, pentane and decane in fluid state, have been investigated. The study has been done by molecular dynamic simulation. Most of the results presented here are for an anisotropic united-atom model, however, some results for a united-atom model are also shown in order to test the influence of the details of the model on the dynamical behavior of the chains. Evidence that the n-alkane chains are packed randomly in the fluid is presented. Several time correlation functions and relaxation times have been calculated. Our results show that while the diffusion of n-decane along its longest axis is favored, n-pentane translates as a spherically symmetric molecule. The results obtained for different torsion potentials show that the details of the torsion potential function play a significant role for the self diffusion coefficient as well as for the reorientational relaxation of the chains. Some considerations about the mechanism of the reorientation of the chain have been done in the framework of the Debye theory and Rouse model.

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