All Outputs (5)

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 (2017)
Journal Article
Boyd, N. J., & Wilson, M. R. (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), 1485-1496. https://doi.org/10.1039/c7cp07496d

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... Read More about 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.

Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches (2017)
Journal Article
Potter, T. D., Tasche, J., Barrett, E. L., Walker, M., & Wilson, M. R. (2017). Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches. Liquid Crystals, 44(12-13), 1979-1989. https://doi.org/10.1080/02678292.2017.1342005

Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop a new coarse-grained model based o... Read More about Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches.

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites (2017)
Journal Article
Güryel, S., Walker, M., Geerlings, P., De Proft, F., & Wilson, M. (2017). Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites. Physical Chemistry Chemical Physics, 19, 12959-12969. https://doi.org/10.1039/c7cp01552f

The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and p... Read More about Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films (2017)
Journal Article
Sabattié, E., Tasche, J., Wilson, M. R., Skoda, M. W., Hughes, A. V., Lindner, T., & Thompson, R. (2017). Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films. Soft Matter, 13(19), 3580-3591. https://doi.org/10.1039/c7sm00048k

Compatibility between oligomers and polymers was systematically assessed using differential scanning calorimetry (DSC) and correlated with similarity in saturation and solubility parameter. These measurements enabled validation of detailed volume of... Read More about Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films.

Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal (2017)
Journal Article
Jo, S., Kim, B., Jeon, S., Bae, J., Walker, M., Wilson, M., …Takezoe, H. (2017). Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal. RSC Advances, 7(4), 1932-1935. https://doi.org/10.1039/c6ra27158h

In this work, we prepared a series of nonchiral bent-core molecules with different terminal alkoxy chain lengths, and measured the helical twisting power (HTP) of the bent-core molecules doped in a chiral nematic liquid crystal (N*LC). We investigate... Read More about Enhancement of the helical twisting power with increasing the terminal chain length of nonchiral bent-core molecules doped in a chiral nematic liquid crystal.