Molecular model for chirality phenomena

作者：Latinwo Folarin; Stillinger Frank H^*; Debenedetti Pablo G^*

来源：Journal of Chemical Physics, 2016, 145(15): 154503.

DOI：10.1063/1.4964678

Chirality is a hallmark feature for molecular recognition in biology and chemical physics. We present a three-dimensional continuum model for studying chirality phenomena in condensed phases using molecular simulations. Our model system is based upon a simple four-site molecule and incorporates non-trivial kinetic behavior, including the ability to switch chirality or racemize, as well as thermodynamics arising from an energetic preference for specific chiral interactions. In particular, we introduce a chiral renormalization parameter that can locally favor either homochiral or heterochiral configurations. Using this model, we explore a range of chirality-specific phenomena, including the kinetics of chiral inversion, the mechanism of spontaneous chiral symmetry breaking in the liquid, chirally driven liquid-liquid phase separation, and chiral crystal structures. Published by AIP Publishing.

• 出版日期2016-10-21