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Methodology of calculations
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working title: Carbon materials
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Introduction
Contents
Dihydrogen physisorption
Subsections
Methodology of calculations
Fugacity
Approximations and inaccuracies of the model
Interaction potential
The ideal gas approximation
Neglect of the coupling of the guest motion and host vibrations
Neglect of the internal degrees of freedom of the guest
Model of the host structure
Grid density
Interaction potential
Computational details and models
Extrapolation to graphene surface
Many H
-PAH interactions
H
C
Potential
Empiric entropy estimation
Lyuben Zhechkov 2007-09-04
