Search:
Computing and Library Services - delivering an inspiring information environment

New Forcefields for Modeling Biomineralization Processes

Freeman, C.L. and Cooke, David J. (2007) New Forcefields for Modeling Biomineralization Processes. Journal of Physical Chemistry C, 111 (32). pp. 11943-11951. ISSN 19327447

Metadata only available from this repository.

Abstract

A generic method for producing potentials to model organic-mineral systems is proposed. The method uses existing potentials for the components of the system and produces cross-term potentials between these components. The existing potentials are fitted to known mineral structures modeled with charges that mimic the Coulombic potential at the organic-mineral interface. The method has been applied to supply a set of potentials to model calcite biomineralization, including water-calcite, bicarbonate ions, and a set of organic functional groups with calcite. Tests comparing the results from ab initio and other potential-based calculations demonstrate that the new potential set is reliable and accurate.

Item Type: Article
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Schools: School of Applied Sciences
Related URLs:
Depositing User: Sara Taylor
Date Deposited: 26 Jun 2008 15:00
Last Modified: 02 Jun 2009 13:22
URI: http://eprints.hud.ac.uk/id/eprint/912

Item control for Repository Staff only:

View Item

University of Huddersfield, Queensgate, Huddersfield, HD1 3DH Copyright and Disclaimer All rights reserved ©