Rheology of liquid n-triacontane: Molecular dynamics simulation

ND Kondratyuk and GE Norman and VV Stegailov, XXXI INTERNATIONAL CONFERENCE ON EQUATIONS OF STATE FOR MATTER (ELBRUS 2016), 774, 012039 (2016).

DOI: 10.1088/1742-6596/774/1/012039

Molecular dynamics is applied to calculate diffusion coefficients of n-triacontane C30H62 using Einstein Smoluchowski and Green Kubo relations. The displacement (Delta r(2))(t) has a subdiffusive part (Delta r(2)) similar to t(alpha), caused by molecular crowding at low temperatures. Long-time asymptotes of (v(0)v(t)) are collated with the hydrodynamic tail t(-3/2) demonstrated for atomic liquids. The influence of these asymptotes on the compliance of Einstein Smoluchowski and Green-Kubo methods is analyzed. The effects of the force field parameters on the diffusion process are treated. The results are compared with experimental data.

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