A molecular simulation technique for the efficient energy-based placement of cations within a matrix is described. The method is based on the use of non-bonded energy grids and rapid grid operations and is shown to reproduce known cation distributions efficiently. Results are reported for a range of inorganic and microporous materials.
A. M. Gorman, C. M. Freeman, C. M. Kölmel and C. M. Newsam, Faraday Discuss., 1997, 106, 489 DOI: 10.1039/A702445B
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