Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations

Article Abstract:

The fundamental factors controlling polymorphism in 5-fluorouracil were investigated by performing molecular dynamics simulations of solutions of the compound in water, nitromethane, and wet nitromethane. It was shown that the nature of the solvent is able to influence significantly the nature of 5-fluorouracil molecular interactions, indicating that the molecular dynamics provide an atomistic explanation of the way in which the differences in the initial association of 5-fluorouracil molecules can rationalize the polymorphic outcome.

Water, Molecular dynamics, Fluorouracil, Chemical properties

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Structure and properties of ZnS nanoclusters

Article Abstract:

Theoretical analysis is conducted with the aim of predicting the structure and stability of (ZnS)(sub n) nanoclusters with n=10-47, 50, 60, 70, and 80 ZnS units. The clusters structures are generated by a simulated annealing procedure employing classical molecular dynamics techniques, following which ab initio calculations are used to refine the resulting models.

Italy, Zinc Sulfate

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Deposition of gold nanoparticles onto thiol-functionalized multiwalled carbon nanotubes

Article Abstract:

Gold nanoparticles were deposited on the surface of multiwalled carbon nanotubes (MWNTs) functionalized with aliphatic bifuntional thiols through a direct solvent-free procedure. A higher sulfur concentration was observed around the gold nanoparticles location.

Gold Compounds, Electrophoretic deposition

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