In:
MRS Proceedings, Springer Science and Business Media LLC, Vol. 844 ( 2004)
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 of Medium:
Online Resource
ISSN:
0272-9172
,
1946-4274
DOI:
10.1557/PROC-844-Y1.6
Language:
English
Publisher:
Springer Science and Business Media LLC
Publication Date:
2004
