Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation
Name
A10.01.0028_ms_rev.pdf
Size
967.45 KB
Format
Adobe PDF
Checksum (MD5)
ffe0f60049ab8e3e7864fda5f107b097
Author(s)
Amat, Miguel A.
Rutledge, Gregory C.
Date Issued
March 2010
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Amat, Miguel A., and Gregory C. Rutledge. “Liquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation.” The Journal of Chemical Physics 132.11 (2010): 114704.
Version
Author's final manuscript
Abstract
A molecular dynamics study is presented to assess the performance of a united-atom model in the
prediction of liquid-vapor interfacial properties for short-chain perfluoroalkanes and their alkane
counterparts. In particular, the ability of this model to discriminate between the surface-energy
values of these two types of compounds was investigated over a wide temperature range
corresponding to the liquid-vapor region. Comparisons with available experimental data and
surface-tension predictions given by other force-field parameterizations, including those based on
the more computationally demanding all-atom method, were performed to gauge the viability of this
model. It was found that the model used in this study captures qualitatively the expected behavior
of surface energy between alkanes and perfluoroalkanes and yields values that are in excellent
agreement with experimental data, especially in the high-temperature limit as the critical
temperature is approached.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike 3.0
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1063/1.3356219
