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Effect of Molecular Interactions at Polymer-Mineral Interfaces on Mechanical Response

Published online by Cambridge University Press:  01 February 2011

Rahul Bhowmik ,
Kalpana S Katti  and
Dinesh R Katti
Rahul Bhowmik
Affiliation:
Department of Civil Engineering and Construction, NorthDakota State University, Fargo, North Dakota.
Kalpana S Katti
Affiliation:
Department of Civil Engineering and Construction, NorthDakota State University, Fargo, North Dakota.
Dinesh R Katti
Affiliation:
Department of Civil Engineering and Construction, NorthDakota State University, Fargo, North Dakota.
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Abstract

Nanocomposites of polymer and hydroxyapatite are widely used as bone replacement materials. The mechanical responses of these nanocomposites are known to be influenced by molecular interactions at mineral polymer interface. Molecular modeling of these interactions is an area of current interest but force field parameters of such dissimilar molecules are not available for a common force field. Also, parameters for several commonly used force fields are not available in the literature for hydroxyapatite. Recently a unique force field was described in literature that represents the structure of hydroxyapatite reasonably well. Yet the applicability of this force field for studying the interaction between dissimilar materials (such as mineral and polymer) is limited as there is no accurate representation of polymer. CVFF is a commonly used force field for which parameters of many material systems are available. We have obtained the parameters of CVFF for monoclinic hydroxyapatite from the known potential energy function of apatites and from experimentally obtained infrared spectra. Validation of simulations is done by comparison of computationally obtained unit cell parameters, vibrational spectra and different atomic distances with experiments. This study represents molecular modeling of polymermineral interfaces with the known parameters of hydroxyapatite.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 844: Symposium Y – Mechanical Properties of Bio-Inspired and Biological Materials , 2004 , Y1.6
Copyright
Copyright © Materials Research Society 2005

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