An ab initio study on the effect of carbon surface curvature and ring structure on N2(O2)-carbon intermolecular potentials
Article Abstract:
The quantum mechanical (QM) calculations of the interactions of nitrogen and oxygen with three carbon surfaces of different curvatures are presented. A study on these interactions reveals that molecular simulations based on the assumption that the gas-carbon interaction potentials are invariant to carbon surface curvature, and ring structure may result in incorrect property predictions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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An accurate acetylene intermolecular potential for phase behavior predictions from quantum chemistry
Article Abstract:
An ab initio potential for acetetylene is developed by computing interaction energies for a range of orientations and center-of-mass separation distances. Additional interaction energies are calculated at separation distances determined to be important from the center-of-mass radical distribution function calculated from molecular simulation with use of the initial potential.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Hierarchical modeling O2 and N2 adsorption in C168 schwarzite: from quantum mechanics to molecular simulation
Article Abstract:
A study was conducted, using grand canonical Monte Carlo simulations, to investigate the adsorption of pure O2 and N2 and their mixture in C168 schwarzite. The result reveals that large adsorptive separation between the two gases have similar adsorption properties.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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