Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes

Article Abstract:

A charge-transfer reactive (CTR) force field along with other force fields taken from literature is used to predict the thermophysical properties of polyhedral oligomeric silsesquioxanes (POSS). All the force fields tested performed satisfactorily, but results indicate that the literature force field Hybrid-COMPASS and CTR predict structural properties of systems that contain POSS monomers, through molecular simulation.

Charge transfer, Functions, Polyhedral, Polyhedral functions

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Redox characteristics of a de novo quinone protein

Article Abstract:

The differences in the redox properties of protein-ligated 2,6-dimethylbenzoquinone (DMBQ) relative to the solvated quinine species are described. DMBQ, DMBQ thioether conjugated with N-acetyl-L-csysteine methyl) ester (bCys), and DMBQ thioether conjugated to [[alpha].sub.3]C are characterized by cyclic voltammetry using a 3-mercaptopropionoic acid modified gold electrode.

Usage, Protein research, Voltammetry

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Liquid phase behavior of perfluoroalkylalkane surfactants

Article Abstract:

An experimental and theoretical study of the thermodynamic properties of semifluorinated alkanes is performed. The results are interpreted using the SAFT-VR equation of state and the results are able to predict the thermodynamic behavior of the perfluoroalkylalkanes.

Thermal properties, Alkanes, Perfluorocarbons, Chemical thermodynamics

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