The Government of Andalucía has selected our project, Unveiling the boundaries of Biaxial Nematics of Energy-efficient Displays (UNBOUND) for funding.
UNBOUND explores the phase behaviour and dynamics of board-like molecules and their potential to form biaxial nematics.
UNBOUND will run between December 2023 and November 2026.
01
Selecting a family of promising board-like molecules that could form biaxial nematics.
General molecular structure of the board-like mesogens studied and firstly synthesised and characterised by the Lehmann's group and co-workers (Soft Matter 15, 8496, 2019) .
02
Creating the atomistic model
To create the atomistic representation of each mesogen and perform an energy minimisation of their molecular geometry, we used the open-source molecular builder Avogadro in combination with the General AMBER Force Field (GAFF). We then applied the Antechamber package from AmberTools22 and the AnteChamber PYthon Parser interfacE (ACPYPE) to calculate the partial charges within the Gasteiger approximation and thus produced the GROMACS topology files.
03
Aggregation behaviour and structure
We observe uniaxial nematic phases with very weak biaxiality as well as smectic phases.
04
Understanding dynamics: non-Gaussianity and heterogeneities
The equilibrium dynamics show interesting heterogeneous and non-Gaussian signature, with rattling-and-jumping layer-to-layer diffusion in smectic phases
