Monte Carlo simulation of cisplatin molecule in aqueous solution
Article Abstract:
The Lennard-Jones parameters were obtained for all atoms of cisplatin molecule using the ab intio quantum mechanical potential energy surface for the water-cisplatin interaction as reference data. The parameters found were 1.0550, 3.6590 (Pt), 0.0381, 4.6272 (Cl), 0.0455, 3.3783 (N), and 0.0185, 0.0936 (H) and provide very good results for the description of the aqueous solution of cisplatin through Monte Carlo simulation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Grand canonical Monte Carlo simulation study on the catenation effect on hydrogen adsorption onto the interpenetrating metal-organic frameworks
Article Abstract:
The effect of catenation on the interactions between hydrogen molecules and isoreticular metal-organic frameworks (IRMOFs) are investigated by performing grand canonical Monte Carlo (GCMC) simulations. It shows that the small pores generated by catenation play a role to confine the hydrogen molecules more densely, so that the capacity of the interpenetrating IRMOFs are higher than that of the non-interpenetrating IRMOFs.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Thermodynamic properties of model solids with short-ranged potentials from Monte Carlo simulations and perturbation theory
Article Abstract:
The excess energy and the equation of the state of fcc solids with Sutherland potentials were determined for wide ranges of temperatures, densities, and effective potential ranges using Monte Carlo simulations. The thermodynamic properties of these solids were determined depending on temperature, density and potential range.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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