Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

Physical Chemistry Chemical Physics : PCCP
Nicola Jane Boyd, Mark R Wilson

Abstract

The physical properties and phase transitions of thermotropic liquid crystals are highly sensitive to small changes in chemical structure. However, these changes are challenging to model, as both the phase diagram and mesophase properties obtained from fully atomistic simulations are strongly dependent on the force field model employed, and the current generation of chemical force fields has not proved accurate enough to provide reliable predictions of transition temperatures for many liquid crystals. This paper presents a strategy for improving the nematic clearing point, TNI, in atomistic simulations, by systematic optimization of the General Amber Force Field (GAFF) for key mesogenic fragments. We show that with careful optimization of the parameters describing a series of liquid crystal fragment molecules, it is possible to transfer these parameters to larger liquid crystal molecules and make accurate predictions for nematic mesophase formation. This new force field, GAFF-LCFF, is used to predict the nematic-isotropic clearing point to within 5 °C for the nematogen 1,3-benzenedicarboxylic acid,1,3-bis(4-butylphenyl)ester, an improvement of 60 °C over the standard GAFF force field.

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Citations

Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Thomas D PotterMark R Wilson
Mar 24, 2018·Physical Review Letters·Hythem SidkyJonathan K Whitmer
Mar 12, 2021·Physical Chemistry Chemical Physics : PCCP·Gary YuMark R Wilson
Mar 10, 2021·The Journal of Chemical Physics·Arash Nikoubashman
Jun 20, 2020·Journal of Chemical Information and Modeling·Ryoma SasakiSusumu Kawauchi
Aug 18, 2021·Nature Communications·Richard J MandleAlenka Mertelj
Sep 15, 2020·The Journal of Physical Chemistry. B·Shivanand Kumar Veesam, Sudeep N Punnathanam
Dec 7, 2018·The Journal of Physical Chemistry. B·Benjamin J CosciaMichael R Shirts
Sep 18, 2021·Journal of Chemical Information and Modeling·Bumjoon SeoBrett M Savoie

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