Study for Chiral Symmetry Breaking of Sodium Chlorate under Shear Condition via Molecular Dynamics Simulation

Abstract

Sodium chlorate, which has two chiral forms of d- and l-crystal, is a representing material for chiral symmetry breaking because homochirality can be easily achieved even by stirring solution. The underlying mechanisms for this phenomenon, however, is still unexplored due to the difficulty to observe in situ crystallization process in agitated solution. In this work, we investigated the stirring effect on chiral symmetry breaking of sodium chlorate under stirred condition via molecular dynamics (MD) simulation. We have conducted MD simulations with three possible scenarios in chiral symmetry breaking process: 1) molecular cluster incorporated in solution, 2) surface reaction on crystal, and 3) mutual inhibition between enantiomers. All MD simulations were conducted both under shear and non-shear conditions. Interestingly, a specific shear rate (i.e., 0.1 ps-1) was found to accelerate the cluster incorporation speed, surface reaction rate, and decomposition of small crystal. Thus, we conjecture that stirring behavior might be capable of differentiating d- and l-crystal by amplifying the quantity difference.