Boyd, Nicola Jane and Wilson, Mark Richard (2018) 'Validating an optimized GAFF force field for liquid crystals : TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.', Physical chemistry chemical physics., 20 (3). pp. 1485-1496.
The GAFF-LCFF force field [N. J. Boyd et al., Phys. Chem. Chem. Phys., 2015, 17, 24851] is tested and further improved for use in the simulation of bent-core liquid crystal mesogens. Atomistic simulations are carried out on four systems of bent-core nematogens based on a central bis-(phenyl)oxadiazole (ODBP) motif, providing excellent agreement with experimental, TNI , transition temperatures. Simulations of one bent-core system (C5-Ph-ODBP-Ph-OC12) indicate the presence of a dark conglomerate (DC) phase, with the prediction of a highly unusual nematic to DC phase transition.
|Full text:||(AM) Accepted Manuscript|
Download PDF (4297Kb)
|Publisher Web site:||https://doi.org/10.1039/C7CP07496D|
|Date accepted:||11 December 2017|
|Date deposited:||12 December 2017|
|Date of first online publication:||11 December 2017|
|Date first made open access:||11 December 2018|
Save or Share this output
|Look up in GoogleScholar|