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Molecular-dynamics study of the density scaling of inert gas condensation

Krasnochtchekov, P. and Albe, K. and Ashkenazy, Y. and Averback, R. S. (2005):
Molecular-dynamics study of the density scaling of inert gas condensation.
In: J. Chem. Phys., American Institute of Physics, pp. 154314-1, 123, (15), ISSN 0021-9606,
[Online-Edition: http://jcp.aip.org/resource/1/jcpsa6/v123/i15/p154314_s1],
[Article]

Abstract

The initial stages of vapor condensation of Ge in the presence of a cold Ar atmosphere were studied by molecular-dynamics simulations. The state variables of interest included the densities of condensing vapor and gas, the density of clusters, and the average cluster size, while the temperatures of the vapor and the clusters were separately monitored with time. Three condensation processes were explicitly identified: nucleation, monomeric growth, and cluster aggregation. Our principal finding is that both the average cluster size and the number of clusters scale with the linear dimension of the computation cell, L, and L-n, with the scaling parameter n approximate to 4, corresponding to a reaction order of nu approximate to 2.33. This small value of n is explained by an unexpected nucleation path involving the formation of Ge dimers via two-body collisions. (c) 2005 American Institute of Physics.

Item Type: Article
Erschienen: 2005
Creators: Krasnochtchekov, P. and Albe, K. and Ashkenazy, Y. and Averback, R. S.
Title: Molecular-dynamics study of the density scaling of inert gas condensation
Language: English
Abstract:

The initial stages of vapor condensation of Ge in the presence of a cold Ar atmosphere were studied by molecular-dynamics simulations. The state variables of interest included the densities of condensing vapor and gas, the density of clusters, and the average cluster size, while the temperatures of the vapor and the clusters were separately monitored with time. Three condensation processes were explicitly identified: nucleation, monomeric growth, and cluster aggregation. Our principal finding is that both the average cluster size and the number of clusters scale with the linear dimension of the computation cell, L, and L-n, with the scaling parameter n approximate to 4, corresponding to a reaction order of nu approximate to 2.33. This small value of n is explained by an unexpected nucleation path involving the formation of Ge dimers via two-body collisions. (c) 2005 American Institute of Physics.

Journal or Publication Title: J. Chem. Phys.
Volume: 123
Number: 15
Publisher: American Institute of Physics
Uncontrolled Keywords: germanium, argon, molecular dynamics method, condensation, nucleation, aggregation, atomic clusters, atom-molecule collisions, density
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 28 Feb 2012 14:47
Official URL: http://jcp.aip.org/resource/1/jcpsa6/v123/i15/p154314_s1
Identification Number: doi:10.1063/1.2074247
Related URLs:
Funders: The research was supported by the U.S. Department of Energy U.S. DOE Basic Energy Sciences, under Grant No. DEFG02-91ER45439, and the U.S. DOE through the University of California under Subgrant B341494, No. 73722, grants of computer time from the National Center for Supercomputing Applications and the National Energy Research Scientific Computing.
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