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Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic PolymersAb initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).
Document ID
Document Type
Conference Paper
Jaffe, Richard
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1995
Subject Category
Nonmetallic Materials
Meeting Information
Third International Symposium on Functional Dyes(Santa Cruz, CA)
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Work of the US Gov. Public Use Permitted.

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