(715h) Molecular Model for Chirality Phenomena | AIChE

(715h) Molecular Model for Chirality Phenomena


Latinwo, F. - Presenter, University of Illinois at Urbana-Champaign
Stillinger, F. H., Princeton University
Debenedetti, P., Princeton University
Chirality has broad implications in pharmacology, materials processing, and the origin of life. In this work, we present a new three-dimensional continuum molecular model for chirality phenomena in condensed matter systems. Our model system is based upon a simple tetramer molecule with kinetics, including the ability to switch chirality or racemize, and with thermodynamics, that reflects energetically favoring specific chiral interactions. In particular, we introduce a chiral renormalization parameter that can locally favor either homochiral or heterochiral configurations. Using this model in conjunction with molecular dynamics calculations, we highlight a range of chirality specific phenomena, including the kinetics of chiral inversion, the mechanism of spontaneous chiral symmetry breaking in the liquid, chiral liquid-liquid phase separation, and chiral crystal structures.