These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Grand canonical steady-state simulation of nucleation.
    Author: Horsch M, Vrabec J.
    Journal: J Chem Phys; 2009 Nov 14; 131(18):184104. PubMed ID: 19916595.
    Abstract:
    Grand canonical molecular dynamics (GCMD) is applied to the nucleation process in a metastable phase near the spinodal, where nucleation occurs almost instantaneously and is limited to a very short time interval. With a variant of Maxwell's demon, proposed by McDonald [Am. J. Phys. 31, 31 (1963)], all nuclei exceeding a specified size are removed. In such a steady-state simulation, the nucleation process is sampled over an arbitrary time span and all properties of the metastable state, including the nucleation rate, can be obtained with an increased precision. As an example, a series of GCMD simulations with McDonald's demon is carried out for homogeneous vapor to liquid nucleation of the truncated-shifted Lennard-Jones (tsLJ) fluid, covering the entire relevant temperature range. The results are in agreement with direct nonequilibrium MD simulation in the canonical ensemble. It is confirmed for supersaturated vapors of the tsLJ fluid that the classical nucleation theory underpredicts the nucleation rate by two orders of magnitude.
    [Abstract] [Full Text] [Related] [New Search]