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).
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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