Tools
Tools
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 |