@article{MICHALIS2016236,
title = {Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure},
journal = {Fluid Phase Equilibria},
volume = {407},
pages = {236-242},
year = {2016},
note = {Aqueous Solutions},
issn = {0378-3812},
doi = {https://doi.org/10.1016/j.fluid.2015.05.050},
url = {https://www.sciencedirect.com/science/article/pii/S0378381215003118},
author = {Vasileios K. Michalis and Othonas A. Moultos and Ioannis N. Tsimpanogiannis and Ioannis G. Economou},
keywords = {Diffusion coefficient, alkanes, Paraffin, HO, Molecular dynamics, Simulations},
abstract = {The diffusion coefficients of the first five n-alkanes in water at infinite dilution have been obtained from molecular dynamics simulations over a wide range of temperatures at 0.1MPa and additionally, for methane and n-butane, at higher pressures up to 200MPa. Comparison with available experimental data provides confidence in the accuracy of the predictions using the TIP4P/2005 model for water and the TraPPE force field for n-alkanes. Additionally, a Speedy–Angell-type phenomenological equation that captures the pressure and temperature behavior of the methane and n-butane is provided which can be used for engineering calculations. Furthermore, it is shown that the diffusion coefficients of methane and n-butane obey the Stokes–Einstein equation. Finally, the molecular structure of water–n-alkane mixtures is examined.}
}