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Vapor phase nucleation of the short-chain n-alkanes (n-pentane, n-hexane and n-heptane): Experiments and Monte Carlo simulations

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5023567· OSTI ID:1506524
 [1];  [2];  [2];  [1]
  1. The Ohio State Univ., Columbus, OH (United States)
  2. Louisiana State Univ., Baton Rouge, LA (United States)
+ Show Author Affiliations
We measured the nucleation rates of n-pentane through n-heptane in a supersonic nozzle at temperatures ranging from ca. 109 K to 168 K. For n-pentane and n-hexane, these are the first nucleation rate measurements that have been made, and the trends in the current data agree well with those in the earlier work of Ghosh et al. for longer chain alkanes. Complementary Monte Carlo simulations, using the transferable potentials for phase equilibria-united atom potentials, suggest that despite the high degree of supercooling, the critical clusters remain liquid like under experimental conditions for n-pentane through n-heptane, but adopt more ordered structures for n-octane and n-nonane. For all three alkanes, the experimental and simulated nucleation rates are offset by ~3 orders of magnitude when plotted as a function of ln S/(Tc/T – 1)1.5. Explicitly accounting for the surface tension difference between the real and model substances, or alternatively using the Hale scaling parameter, Ω, consistent with the model potential, increases the offset to ~6 orders of magnitude.
Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1506524
Alternate ID(s):
OSTI ID: 1433040
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 148; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
ENGLISH

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Cited By (3)

A new liquefaction method for natural gas by utilizing cold energy and separating power of swirl nozzle journal October 2019
CO 2 condensation onto alkanes: unconventional cases of heterogeneous nucleation journal January 2019
Vapor-phase nucleation of n -pentane, n -hexane, and n -heptane: Critical cluster properties journal October 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY