Calculating free energies for diffusion in tight-fitting zeolite-guest systems: Local normal-mode Monte Carlo

Abstract

We present an efficient Monte Carlo algorithm for simulating diffusion in tight-fitting host–guest systems, based on using zeolite normal modes. Computational efficiency is gained by sampling framework distortions using normal-mode coordinates, and by exploiting the fact that zeolite distortion energies are well approximated by harmonic estimates… (More)

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@inproceedings{Turaga2003CalculatingFE, title={Calculating free energies for diffusion in tight-fitting zeolite-guest systems: Local normal-mode Monte Carlo}, author={Srinivas C. Turaga and Scott M. Auerbach}, year={2003} }