| DOI | Resolve DOI: https://doi.org/10.1039/b617657g |
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| Author | Search for: Patchkovskii, Serguei1; Search for: Heine, Thomas |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | We 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. |
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| Publication date | 2007 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12339287 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 89cad68e-b95d-4105-ba51-028c5e65fee2 |
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| Record created | 2009-09-11 |
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| Record modified | 2020-05-10 |
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