In recent years, attempts have been made to mimic the biosynthesis of calcium carbonate (CaCO₃) which is the major building block in concrete composite. Proper formation of CaCO₃ helps to improve the engineering properties of concrete and to enhance the long term performance of concrete structures. Investigations need to be carried out for micro-structural characterization of synthesized CaCO₃ to improve the mechanical characteristics of cement composites and to engineer the concrete to attain the desired properties. It is found that amino acids are capable of positively influencing the crystallisation of CaCO₃. In view of this, in the present study, molecular dynamics simulations are carried out to investigate the interactions between amino acids and CaCO₃ molecules. Suitable force field and interatomic potentials are adopted to carry out the simulation studies. The findings of the present study would provide a tool for nano- and micro- level engineering of composite materials to achieve the controlled and desired microstructural configuration.

Keywords: Microbiological precipitation, Bio calcite, Interatomic potentials, Force field, Electrostatic interaction.