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

Ogunronbi, Kehinde E.; Sepehri, Aliasghar; Chen, Bin; Wyslouzil, Barbara E.

doi:10.1063/1.5023567

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

Journal Article · Fri Apr 13 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5023567· OSTI ID:1506524

^[1]; Sepehri, Aliasghar ^[2]; Chen, Bin ^[2];

^[1]

The Ohio State Univ., Columbus, OH (United States)
Louisiana State Univ., Baton Rouge, LA (United States)

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/(T_c/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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; CHE-1464924; CHE-1052015; EPS-1003897

OSTI ID:: 1506524

Alternate ID(s):: OSTI ID: 1433040

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 14; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 16 works

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