Simulation of the physisorption of linear molecules in β−cyclodextrin
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To simulate the interaction energy between β-cyclodextrin and some linear molecules, a model was constructed from a simple pairwise-additive Lennard–Jones potential combined with a continuum description of the cyclodextrin cavity and of the guest molecule. Depending on the molecular length, one or two pairs of potential parameters are needed to reproduce the main features of the physisorption energy obtained by the all atoms model. From the continuum model, the relationship between the microscopic interaction energy and the macroscopic structural parameters of the molecules can also be established.
KeywordsContinuum model Cyclodextrin cavity Linear guest molecule Simulation van der Waals interactions
We are grateful to the Ministerio de Educación y Ciencia and FEDER (FIS2005–02886) for their generous financial support.
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