Atomistic Simulations as Bulk Elastic Probes in Liquid Crystalline Systems*

Recent experimental measurements on confined liquid crystals have questioned long-established rules which place bounds upon the values of curvature elastic coefficients. We will describe how new advances in molecular simulation have enabled the direct extraction of elastic moduli from atomistic models of liquid crystals, and present results obtained from transferrable models of molecular liquid crystals, including homologues and derivatives of the common nematogen 5CB. In particular, this work explores how the surface-like elastic coefficient k₂₄ is affected by the molecular identity of the nematogens.