A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models

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Abstract
Configurational-bias Monte Carlo sampling techniques have been developed which overcome the difficulties of sampling configuration space efficiently for all-atom molecular models and for branched species represented with united atom models. Implementation details of this sampling scheme are discussed. The accuracy of a united atom forcefield with non-bond parameters optimized for zeolite adsorption and a widely used all-atom forcefield are evaluated by comparison with experimental sorption isotherms of linear and branched hydrocarbons.