Atomistic simulation of the smectic a mesophase induced by halogen bond
C Wespiser and JW Xu and A Soldera, JOURNAL OF MOLECULAR LIQUIDS, 319, 113731 (2020).
Three mesogens formed by halogen bonds have been studied using molecular dynamics simulation at the atomistic level. These mesogens differ from each other by the length of an alkoxy chain. Experimentally, this difference in the molecular structure leads to different ranges of thermal stability of the smectic A (SmA) phase exhibited by the three mesogens. By running molecular dynamics simulation from an initially imposed SmA arrangement and increasing the temperature, we argue that differences in the range of thermal stability can be enlightened by reporting the behavior of the non-bonding electrostatic energies. We observe that both stronger long and short range electrostatic interactions are essential to induce the formation of a SmA phase over a relatively broad range of temperature. Such a protocol makes thus possible to unveil the relative range of thermal stability of mesophases prior to the synthesis of the molecules. (C) 2020 Elsevier B.V. All rights reserved.
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