Evaluation of the adsorption free energy of light guest molecules in nanoporous host structures.
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.
Patchkovskii
Serguei
S
Steacie Institute for Molecular Sciences, NRC Canada, 100 Sussex Drive, Ottawa, Ontario, Canada K1A 0R6. Serguei.Patchkovskii@nrc.ca
Heine
Thomas
T
D000327:Adsorption; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry; D006108:Graphite / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry; D008027:Light; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D016062:Porosity; D011789:Quantum Theory; D013499:Surface Properties; D013816:Thermodynamics
D037741:Fullerenes; D006108:Graphite; D006859:Hydrogen; C069837:fullerene C60