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 | |
State | Published - Mar 8 2002 |
Bibliographical note
Copyright:Copyright 2008 Elsevier B.V., All rights reserved.