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An Electrostatic Induction Model for Fluoroalkane Polymers

Published online by Cambridge University Press:  01 January 1992

Jeffrey D. Carbeck  and
Gregory C. Rutledge
Jeffrey D. Carbeck
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139.
Gregory C. Rutledge
Affiliation:
Department of Chemical Engineering
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Abstract

An electrostatic induction model based on atom-centered partial charges is presented. In this representation, the local electric field is evaluated at each bond center. The bonds are treated as entities polarizable only in a direction parallel to the bond itself by means of a scalar bond polarization parameter. The resulting induced charge separation contributes to the local electric field experienced by neighboring bonds, resulting in a final set of charges which are calculated self-consistently. The model provides a reasonable approximation to dipole moment vectors and polarizabilities of small molecule fluoroalkanes. The results are discussed in comparison with other induction models. This model fits well into the framework of established atomistic potential energy calculations using an atom-centered partial charge representation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 325
Copyright
Copyright © Materials Research Society 1993

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References

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