Study of Sodium Chlorate Chiral Symmetry Breaking via Molecular Simulation

Abstract

Sodium chlorate is representative material of chiral symmetry breaking study. And the chiral breaking methods are widely applied to many scientific field. In this study, we investigate and demonstrate how chiral breaking happened in stirred environment which is one of essential condition. Under this condition, supersaturated sodium chlorate solution can generate crystal having homochirality about 99%. To study this phenomena we have used molecular dynamics(MD) and density functional theory(DFT). So far, we modified the forcefield of reference study and successfully simulated and modeled the NaClO3 crystal of (d), (l) and chiral form and solution. By using this, crystallization phenomena is observed. And by mimic the shear effect in solution, we have used the confined shear task in forcite module. As result, it is demonstrated that shear have effect of amplifying the chiral imbalance and that is expected as the reason of making homochirality ultimately.