Atomistic insight into the interaction of aspartic acid species with calcium carbonate: model development

The development of models that allow access to atomic-scale information is crucial for expanding our understanding of interfacial processes that enable the formation and growth of biominerals in both abiotic and biogeochemical environments. In this work, a recently developed potential model for the simulation of aspartic acid species in biomineralization environments has been combined with the most recent calcium carbonate potential model. Force field parameters have been refined and validated, demonstrating high accuracy in predicting ion pair formation dynamics and free energy. Two different options to model the interaction between aspartic acid species and carbonate anions have been discussed, and preliminary simulations of aspartic acid on calcium carbonate mineral surfaces have been performed. The steps to predict accurate binding free energies of molecules on mineral surfaces have been discussed using acetate and the {020} surface of monoclinic vaterite as a model system.