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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

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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
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Depositing User: Sara Taylor
Date Deposited: 26 Jun 2008 14:00
Last Modified: 28 Aug 2021 10:39


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