DOI: 10.1063/1.1765103. Phase behavior of <i>n</i>-alkanes in supercritical solution: A Monte Carlo study

Phase behavior of n-alkanes in supercritical solution: A Monte Carlo study

10.1063/1.1765103

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present a coarse-grained model for n-alkanes in a supercritical solution, which is exemplified by a mixture of hexadecane and CO2. For pure hexadecane, the Monte Carlo simulations of the coarse-grained model reproduce the experimental phase diagram and the interfacial tension with good accuracy. For the mixture, the phase behavior sensitively depends on the compatibility of the polymer with the solvent. We present a global phase diagram with critical lines, which is in semiquantitative agreement with experiments. In this context we developed two computational schemes: The first adopts Wang-Landau sampling to the off-lattice grand canonical ensemble, the second combines umbrella sampling with an extrapolation scheme to determine the weight function. Additionally, we use Wertheim’s theory (TPT1) to obtain the equation of state for our coarse-grained model of supercritical mixtures and discuss the behavior for longer alkanes.

Bibliography

Virnau, P., MÃ¼ller, M., MacDowell, L. G., & Binder, K. (2004). Phase behavior of n-alkanes in supercritical solution: A Monte Carlo study. The Journal of Chemical Physics, 121(5), 2169â2179.

Authors 4

Peter Virnau (first)
Marcus Müller (additional)
L. G. MacDowell (additional)
K. Binder (additional)

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Dates

Type	When
Created	21 years, 1 month ago (July 14, 2004, 6:10 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 3:34 p.m.)
Indexed	3 months, 1 week ago (May 21, 2025, 12:48 p.m.)
Issued	21 years ago (Aug. 1, 2004)
Published	21 years ago (Aug. 1, 2004)
Published Print	21 years ago (Aug. 1, 2004)

Funders 0

None

BibTeX

@article{Virnau_2004, title={Phase behavior of n-alkanes in supercritical solution: A Monte Carlo study}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1765103}, DOI={10.1063/1.1765103}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Virnau, Peter and Müller, Marcus and MacDowell, L. G. and Binder, K.}, year={2004}, month=aug, pages={2169–2179} }

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