Simulating vapor-liquid nucleation of n-alkanes

Bin Chen; J. Ilja Siepmann; Kwang J. Oh; Michael L. Klein

doi:10.1063/1.1445751

Simulating vapor-liquid nucleation of n-alkanes

Bin Chen, J. Ilja Siepmann, Kwang J. Oh, Michael L. Klein

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

56 Scopus citations

Abstract

A novel Monte Carlo method was extended to chain molecules via the use of configurational-bias Monte Carlo methods for the particle swap moves used in the AVBMC algorithm. Simulations were carried out in the grand canonical and isobaric-isothermal ensembles to investigate homogeneous vapor-liquid nucleation for ethane, n-butane, and n-heptane. Comparison of the simulation results between the grand canonical ensemble and the isobaric-isothermal ensemble established that neglecting the vapor-cluster interactions is a reasonable approximation for low-temperature, low-supersaturation nucleation cases.

Original language	English (US)
Pages (from-to)	4317-4329
Number of pages	13
Journal	Journal of Chemical Physics
Volume	116
Issue number	10
DOIs	https://doi.org/10.1063/1.1445751
State	Published - Mar 8 2002

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AB - A novel Monte Carlo method was extended to chain molecules via the use of configurational-bias Monte Carlo methods for the particle swap moves used in the AVBMC algorithm. Simulations were carried out in the grand canonical and isobaric-isothermal ensembles to investigate homogeneous vapor-liquid nucleation for ethane, n-butane, and n-heptane. Comparison of the simulation results between the grand canonical ensemble and the isobaric-isothermal ensemble established that neglecting the vapor-cluster interactions is a reasonable approximation for low-temperature, low-supersaturation nucleation cases.

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