%0 Journal Article %1 freeman:2007 %A Freeman, Colin L. %A Harding, John H. %A Cooke, David J. %A Elliott, James A. %A Lardge, Jennifer S. %A Duffy, Dorothy M. %D 2007 %J The Journal of Physical Chemistry C %K CaCO3 MD biomineralization forcefields %N 32 %P 11943-11951 %R 10.1021/jp071887p %T New Forcefields for Modeling Biomineralization Processes %U http://pubs.acs.org/doi/abs/10.1021/jp071887p %V 111 %X A generic method for producing potentials to model organicmineral 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 organicmineral interface. The method has been applied to supply a set of potentials to model calcite biomineralization, including watercalcite, 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.

@article{freeman:2007, abstract = { A generic method for producing potentials to model organicmineral 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 organicmineral interface. The method has been applied to supply a set of potentials to model calcite biomineralization, including watercalcite, 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. }, added-at = {2009-04-21T05:47:21.000+0200}, author = {Freeman, Colin L. and Harding, John H. and Cooke, David J. and Elliott, James A. and Lardge, Jennifer S. and Duffy, Dorothy M.}, biburl = {https://www.bibsonomy.org/bibtex/2ae31fd7d9993efb5699f4238cbc7e0be/edws}, description = {New Forcefields for Modeling Biomineralization Processes - The Journal of Physical Chemistry C (ACS Publications)}, doi = {10.1021/jp071887p}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp071887p}, interhash = {895e56b32735d31e534b24b781b4b7f7}, intrahash = {ae31fd7d9993efb5699f4238cbc7e0be}, journal = {The Journal of Physical Chemistry C}, keywords = {CaCO3 MD biomineralization forcefields}, number = 32, pages = {11943-11951}, timestamp = {2009-04-21T05:47:21.000+0200}, title = {New Forcefields for Modeling Biomineralization Processes}, url = {http://pubs.acs.org/doi/abs/10.1021/jp071887p}, volume = 111, year = 2007 }