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Modeling experimental data in a Monte Carlo simulation.

Authors
  • Rutledge, G C
Type
Published Article
Journal
Physical Review E
Publisher
American Physical Society (APS)
Publication Date
Feb 01, 2001
Volume
63
Issue
2 Pt 1
Pages
21111–21111
Identifiers
PMID: 11308472
Source
Medline
License
Unknown

Abstract

A method is presented for modeling the structure of disordered media consistent with a set of experimental observations, such as scattering data. The data are incorporated into a conventional semigrand canonical Monte Carlo simulation by introducing a generalized, polydisperse composition space. This approach improves upon previous reverse Monte Carlo procedures in that thermodynamic consistency is retained. By way of example, the structure of a Lennard-Jones fluid is derived solely from radial distribution data.

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