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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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