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.

Cisplatin, Aqueous solution reactions

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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.

Adsorption, Structure, Catenanes, Report

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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.

Thermodynamics

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