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 19327447Metadata only available from this repository.
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.
|Subjects:||Q Science > Q Science (General)|
Q Science > QD Chemistry
|Schools:||School of Applied Sciences|
|Depositing User:||Sara Taylor|
|Date Deposited:||26 Jun 2008 15:00|
|Last Modified:||02 Jun 2009 13:22|
Downloads per month over past year
Repository Staff Only: item control page