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Your search keyword '"Padua, Agilio A.H."' showing total 2 results
Start Over Author "Padua, Agilio A.H." Journal journal of physical chemistry a
2 results on '"Padua, Agilio A.H."'

1. Modeling ionic liquids using a systematic all atom force field

Author

Lopes, Jose N.Canongia, Deschamps, Johnny, and Padua, Agilio A.H.

Subjects
Carbohydrates -- Research, Carbohydrates -- Chemical properties, Molecules -- Research, Molecules -- Atomic properties, Ionic solutions -- Research, Ionic solutions -- Chemical properties, Ionic solutions -- Atomic properties, Chemicals, plastics and rubber industries
Abstract

Construction of a new force field for the molecular modeling of ionic liquids of the dialkylimidazolium family based on the OPLS-AA amber framework is presented. The new model is reportedly validated by comparison of simulated data with experimental data that exist on fourteen different salts.

Published
2004

2. Torsion energy profiles and force fields derived from ab initio calculations for simulations of hydrocarbon-fluorocarbon diblocks and perfluoroalkylbromides

Author

Padua, Agilio A.H.

Subjects
Fluorocarbons -- Research, Fluorocarbons -- Atomic properties, Hydrocarbons -- Research, Hydrocarbons -- Atomic properties, Chemistry, Physical and theoretical -- Research, Chemicals, plastics and rubber industries
Abstract

Torsional potential energy profiles for two classes of substituted perfluoroalkanes-hydrocarbon-fluorocarbon diblocks and 1-bromoperfluorolakes-are calculated ab initio by incorporating correlation effects and using flexible basis sets. Dihedral angle functions for use in molecular simulations are derived from the quantum mechanical profiles.

Published
2002

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