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