Modeling experimental data in a Monte Carlo simulation.
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.
Rutledge
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GC
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.