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• W1991042110 abstract "Potentials of mean force calculated for the diffusion of small guest molecules (CO2 and CH4) between adjacent host cavities in the β0 p-tert-butylcalix[4]arene polymorph reveal sufficiently high barriers to diffusion to justify characterizing the lattice voids in this crystal as independent host cavities rather than as extended volumes. In addition, the calculated barrier heights are consistent with a “relay” model for gas diffusion in this ostensibly nonporous organic solid involving the lateral sliding of the host bilayers." @default.
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• W1991042110 date "2010-07-22" @default.
• W1991042110 modified "2023-10-17" @default.
• W1991042110 title "Energetics of Intercavity Diffusion in a Simple Model of a Low-Density <i>p-tert-</i>Butylcalix[4]arene Crystal" @default.
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• W1991042110 doi "https://doi.org/10.1021/ja105006f" @default.
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