Physical properties of liquid hexane and derived polar by-products of hexane autoxidation: molecular dynamics calculations using the TraPPE-UA force field
作者： Carlos Campañá , Ronald E. Miller
DOI: 10.1080/08927022.2013.775439
关键词:
摘要: Densities, viscosities, thermal conductivities and dielectric constants were calculated at ambient conditions for liquid n-hexane the aldehyde, ketone, alcohol carboxylic acid obtained by artificially modifying tail group of alkane. All calculations carried out using non-equilibrium molecular dynamics simulations relying on available TraPPE-UA parameterisations. Comparison with experimental data allowed us to evaluate suitability such models in estimation aforementioned properties. In general, viscosities good agreement observations. Conversely, simulated underestimated empirical almost same amount . addition, we used our results judge influence terminal chemical determining physical characteristics potential by-products generated during hydrocarbon autoxidation. The viscosity alkane was found be affected mo...
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