Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures

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DOIResolve DOI: http://doi.org/10.1039/b617657g
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TypeArticle
Journal titlePhys. Chem. Chem. Phys.
Physical Chemistry Chemical Physics
Volume9
Issue21
Pages26972705; # of pages: 9
AbstractWe present a simple method for estimation of the adsorption free energy of lightweight featureless molecules in nanoporous structures. The partition function of the system is computed quantum mechanically within the ideal gas approximation, and leads directly to the free adsorption energy. Storage capacities can be estimated by combining the ideal gas results with the real gas equation of state. Two possible implementations of the approach are discussed. The assumptions and potential sources of errors in the calculations are analyzed. The performance of the method is illustrated for graphitic slit pores and solid C60.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12339287
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Record identifier89cad68e-b95d-4105-ba51-028c5e65fee2
Record created2009-09-11
Record modified2016-05-09
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