Chiral fluctuations in achiral clusters and liquids via molecular dynamics simulations

Abstract

A chiral correlation function described previously [R. A. Harris, J. Chem. Phys. 115, 10577 (2001)] is employed here to detect chiral fluctuations in achiral systems. For the sake of illustration, classical constant volume and energy molecular dynamics simulations were employed in order to generate trajectories for each of the following systems: clusters of 4 to 119 water molecules in vacuum, a cluster of 6 water molecules in liquid carbon tetrachloride, the neat carbon tetrachloride liquid, and water itself. The power spectrum of the normalized chiral correlation function also has been calculated for each of these systems. The simulation results suggest that the chiral fluctuations, through their correlations, could give statistically significant signals from about 1 GHz for the liquids, to 10–100 GHz for either the solvated or the intermediate clusters, to 500 GHz–1 THz for the smallest clusters.