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- W2078481492 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." @default.
- W2078481492 created "2016-06-24" @default.
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- W2078481492 date "2007-01-01" @default.
- W2078481492 modified "2023-10-17" @default.
- W2078481492 title "Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures" @default.
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- W2078481492 doi "https://doi.org/10.1039/b617657g" @default.
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