A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces (2023)
Journal Article
Hendrikse, R., Amador, C., & Wilson, M. R. (2023). A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces. Soft Matter, 19(20), 3590-3604. https://doi.org/10.1039/d3sm00276d

In this article, we present a general parametrisation scheme for many-body dissipative particle dynamics (MDPD). The scheme is based on matching model components to experimental surface tensions and chemical potentials. This allows us to obtain the c... Read More about A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces.

Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model (2023)
Journal Article
Gray, S. J., Walker, M., Hendrikse, R., & Wilson, M. R. (2023). Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model. Soft Matter, 19(17), 3092-3103. https://doi.org/10.1039/d2sm01641a

Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation technique for the study of a wide range of soft matter systems. Here, we investigate the transferability of DPD models to the prediction of anionic surfactant phase dia... Read More about Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model.

Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB (2023)
Journal Article
Wilson, M. R., & Yu, G. (2023). Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB. Crystals, 13(3), https://doi.org/10.3390/cryst13030502

In recent years, a number of achiral liquid crystal dimer molecules have been shown to exhibit nematic–nematic phase transitions. The lower temperature phase has been identified as the NTB phase, which demonstrates emergent chirality in the spontaneo... Read More about Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB.

Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies (2023)
Journal Article
Slyusarchuk, A., Yaremchuk, D., Lintuovori, J., Wilson, M., Grenzer, M., Sokolowski, S., & Ilnytskyi, J. (2023). Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies. Liquid Crystals, 50(1), 74-97. https://doi.org/10.1080/02678292.2023.2169872

We review computer simulation studies of aided and self-assembly of nanoparticles that are decorated with liquid crystalline (mesogenic) ligands, termed hereafter as liquid crystalline nanoparticles (LCNPs). In bulk, LCNPs self-assemble into ordered... Read More about Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies.

Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals (2022)
Journal Article
Wilson, M. R., Yu, G., Potter, T. D., Walker, M., Gray, S. J., Li, J., & Boyd, N. J. (2022). Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals. Crystals, 12(5), Article 685. https://doi.org/10.3390/cryst12050685

Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems. This perspective articl... Read More about Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals.

All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality (2022)
Journal Article
Yu, G., & Wilson, M. R. (2022). All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality. Soft Matter, 18(15), 3087-3096. https://doi.org/10.1039/d2sm00291d

The liquid crystal dimer 1,7-bis-4-(4′-cyanobiphenyl)heptane (CB7CB) is known to exhibit a nematic–nematic phase transition, with the lower temperature phase identified as the twist-bend nematic (NTB) phase. Despite the achiral nature of the mesogen,... Read More about All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality.

Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining (2021)
Journal Article
Gary, Y., & Wilson, M. R. (2022). Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining. Journal of Molecular Liquids, 345, Article 118210. https://doi.org/10.1016/j.molliq.2021.118210

Perylene tetracarboxylic acid bisimides are compounds that show intense visible light absorption and exhibit excellent chemical, photochemical and thermal stability. As such, they have been widely used as dyes and have a range of industrial applicati... Read More about Molecular simulation studies of self-assembly for a chromonic perylene dye: all-atom studies and new approaches to coarse-graining.

Phase behavior of correlated random copolymers (2021)
Journal Article
Patyukova, E., Xi, E., & Wilson, M. (2021). Phase behavior of correlated random copolymers. Macromolecules, 54(6), 2763-2773. https://doi.org/10.1021/acs.macromol.0c02840

In this work, we calculate Flory-Huggins phase diagrams for correlated random copolymers. We achieve it in two steps. At first, we derive a distribution function of two-letter A, B copolymer chains depending on the fraction of A-segments and ABduplet... Read More about Phase behavior of correlated random copolymers.

Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution (2021)
Journal Article
Yu, G., Walker, M., & Wilson, M. R. (2021). Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution. Physical Chemistry Chemical Physics, 23(11), 6408-6421. https://doi.org/10.1039/d0cp06205g

Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on four cyanine dyes: pse... Read More about Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution.

Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models (2020)
Journal Article
Potter, T. D., Walker, M., & Wilson, M. R. (2020). Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models. Soft Matter, 16(41), 9488-9498. https://doi.org/10.1039/d0sm01157f

New coarse-grained models are introduced for a non-ionic chromonic molecule, TP6EO2M, in aqueous solution. The multiscale coarse-graining (MS-CG) approach is used, in the form of hybrid force matching (HFM), to produce a bottom-up CG model that demon... Read More about Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models.

Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations (2020)
Journal Article
Tasche, J., Sabattie, E. F., Thompson, R. L., Campana, M., & Wilson, M. R. (2020). Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations. Macromolecules, 53(7), 2309-2309. https://doi.org/10.1021/acs.macromol.9b02155

The compatibility and surface behavior of squalane–polybutadiene mixtures are studied by experimental cloud point and neutron reflectivity measurements, statistical associating fluid theory (SAFT), and molecular dynamics (MD) simulations. A SAFT-γ Mi... Read More about Oligomer/polymer blend phase diagram and surface concentration profiles for squalane/polybutadiene: experimental measurements and predictions from SAFT-g Mie and molecular dynamics simulations.

Missing Link between Helical Nano‐ and Microfilaments in B4 Phase Bent‐Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness (2019)
Journal Article
Shadpour, S., Nemati, A., Salamończyk, M., Prévôt, M. E., Liu, J., Boyd, N. J., …Hegmann, T. (2020). Missing Link between Helical Nano‐ and Microfilaments in B4 Phase Bent‐Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness. Small, 16(4), Article 1905591. https://doi.org/10.1002/smll.201905591

The range of possible morphologies for bent‐core B4 phase liquid crystals has recently expanded from helical nanofilaments (HNFs) and modulated HNFs to dual modulated HNFs, helical microfilaments, and heliconical‐layered nanocylinders. These new morp... Read More about Missing Link between Helical Nano‐ and Microfilaments in B4 Phase Bent‐Core Liquid Crystals, and Deciphering which Chiral Center Controls the Filament Handedness.

Photoelectron spectroscopy of para-benzoquinone cluster anions (2019)
Journal Article
Mensa-Bonsu, G., Wilson, M. R., Tozer, D. J., & Verlet, J. R. (2019). Photoelectron spectroscopy of para-benzoquinone cluster anions. The Journal of Chemical Physics, 151(20), Article 204302. https://doi.org/10.1063/1.5132391

The photoelectron spectra of para-benzoquinone radical cluster anions, (pBQ)n− (n = 2–4), taken at hv = 4.00 eV are presented and compared with the photoelectron spectrum of the monomer (n = 1). For all clusters, a direct detachment peak can be ident... Read More about Photoelectron spectroscopy of para-benzoquinone cluster anions.

Heliconical-layered nanocylinders (HLNCs) –hierarchical self-assembly in a unique B4 phase liquid crystal morphology (2019)
Journal Article
Shadpour, S., Nemati, A., Boyd, N. J., Li, L., Prevot, M. E., Wakerlin, S. L., …Hegmann, T. (2019). Heliconical-layered nanocylinders (HLNCs) –hierarchical self-assembly in a unique B4 phase liquid crystal morphology. Materials Horizons, 6(5), 959--968. https://doi.org/10.1039/c9mh00089e

A unique morphology for bent-core liquid crystals forming the B4 phase has been found for a class of tris-biphenyl bent-core liquid crystal molecules with a single chiral side chain in the longer para-side of the molecule. Unlike the parent molecules... Read More about Heliconical-layered nanocylinders (HLNCs) –hierarchical self-assembly in a unique B4 phase liquid crystal morphology.

Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures (2018)
Journal Article
Potter, T. D., Tasche, J., & Wilson, M. R. (2019). Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures. Physical Chemistry Chemical Physics, 21(4), 1912-1927. https://doi.org/10.1039/c8cp05889j

The performance of three methods for developing new coarse-grained models for molecular simulation is critically assessed. Two bottom-up approaches are employed: iterative Boltzmann inversion (IBI) and the multiscale coarse-graining method (MS-CG), u... Read More about Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures.

Molecular simulation studies of cyanine-based chromonic mesogens: spontaneous symmetry breaking to form chiral aggregates and the formation of a novel lamellar structure (2018)
Journal Article
Thind, R., Walker, M., & Wilson, M. R. (2018). Molecular simulation studies of cyanine-based chromonic mesogens: spontaneous symmetry breaking to form chiral aggregates and the formation of a novel lamellar structure. Advanced Theory and Simulations, 1(10), Article 1800088. https://doi.org/10.1002/adts.201800088

All‐atom molecular dynamics simulations are performed on two chromonic mesogens in aqueous solution: 5,5′‐dimethoxy‐bis‐(3,3′‐di‐sulphopropyl)‐thiacyanine triethylammonium salt (Dye A) and 5,5′‐dichloro‐bis‐(3,3′‐di‐sulphopropyl)‐thiacyanine triethyl... Read More about Molecular simulation studies of cyanine-based chromonic mesogens: spontaneous symmetry breaking to form chiral aggregates and the formation of a novel lamellar structure.

Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes (2018)
Journal Article
Catte, A., White, G. F., Wilson, M. R., & Oganesyan, V. S. (2018). Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes. ChemPhysChem, 19(17), 2183-2193. https://doi.org/10.1002/cphc.201800386

Of the many biophysical techniques now being brought to bear on studies of membranes, electron paramagnetic resonance (EPR) of nitroxide spin probes was the first to provide information about both mobility and ordering in lipid membranes. Here, we re... Read More about Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes.

Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens (2018)
Journal Article
Lintuvuori, J. S., Yu, G., Walker, M., & Wilson, M. R. (2018). Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens. Liquid Crystals, 45(13-15), 1996-2009. https://doi.org/10.1080/02678292.2018.1492037

We report insights into the behaviour of achiral bent-core liquid crystals using (a) atomistic models of the PnOPIMB series of mesogens and (b) simple coarse-grained models that demonstrate the spontaneous transfer of chirality between molecules by p... Read More about Emergent chirality in achiral liquid crystals: insights from molecular simulation models of the behaviour of bent-core mesogens.

Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study (2018)
Journal Article
Catte, A., Wilson, M. R., Walker, M., & Oganesyan, V. S. (2018). Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study. Soft Matter, 14(15), 2796-2807. https://doi.org/10.1039/c7sm02152f

Antimicrobial peptides (AMPs) are small cationic proteins that are able to destabilize a lipid bilayer structure through one or more modes of action. In this study, we investigate the processes of peptide aggregation and pore formation in lipid bilay... Read More about Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study.

Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal (2018)
Journal Article
Kim, B., Walker, M., Jo, S., Wilson, M. R., Takezoe, H., & Choi, S. (2018). Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal. RSC Advances, 8(3), 1292-1295. https://doi.org/10.1039/c7ra11589j

We prepared a homologous series of achiral bent-core (BC) liquid crystals with different terminal alkoxy chain lengths, n (BC-n), and evaluated the helical twisting power (HTP) of the BC-n doped in a cholesteric liquid crystal. The BC-n molecules wit... Read More about Effect of terminal chain length on the helical twisting power in achiral bent-core molecules doped in a cholesteric liquid crystal.