Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals (2021)
Journal Article
Hall, A. V., Yufit, D. S., Zhang, Y., Musa, O. M., & Steed, J. W. (2021). Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals. Supramolecular Chemistry, 33(10), https://doi.org/10.1080/10610278.2022.2117623

Cocrystallisation of butanoic acid (BA), pentanoic acid (PA), and eicosanoic acid (EA) with 4,4’-azopyridine (azp) and trans-1,2-bis(4-pyridyl)ethylene (bpe) results in 2:1 lamellar cocrystals. All cocrystals display the OH···Npyridyl seven-membered... Read More about Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals.

A hybrid ensemble learning-based prediction model to minimize delay in air cargo transport using bagging and stacking (2021)
Journal Article
Sahoo, R., Pasayat, A., Bhowmick, B., Fernandes, K., & Tiwari, M. (2022). A hybrid ensemble learning-based prediction model to minimize delay in air cargo transport using bagging and stacking. International Journal of Production Research, 60(2), 644-660. https://doi.org/10.1080/00207543.2021.2013563

Manufacturing productivity is inextricably linked to air freight handling for the global delivery of finished and semi-finished goods. In this article, our focus is to capture the transport risk associated with air freight which is the difference bet... Read More about A hybrid ensemble learning-based prediction model to minimize delay in air cargo transport using bagging and stacking.

Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide (2021)
Journal Article
Chambers, L. I., Yufit, D. S., Fox, M. A., Musa, O. M., & Steed, J. W. (2022). Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide. Chemical Communications, 58(1), 80-83. https://doi.org/10.1039/d1cc06047c

The structure of the commercially important polyvinylpyrrolidone-hydrogen peroxide complex can be understood by reference to the co-crystal structure of a hydrogen peroxide complex and its mixed hydrates of a two-monomer unit model compound, bisVP·2H... Read More about Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide.

Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design (2021)
Journal Article
Hendrikse, S. I., Contreras-Montoya, R., Ellis, A. V., Thordarson, P., & Steed, J. W. (2022). Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design. Chemical Society Reviews, 51(1), 28-42. https://doi.org/10.1039/d1cs00896j

The building blocks of life – nucleotides, amino acids and saccharides – give rise to a large variety of components and make up the hierarchical structures found in Nature. Driven by chirality and non-covalent interactions, helical and highly organis... Read More about Biofunctionality with a twist: the importance of molecular organisation, handedness and configuration in synthetic biomaterial design.

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.

Supramolecular Repair of Hydration Lubrication Surfaces (2021)
Journal Article
Wang, Y., Sun, Y., Avestro, A., McGonigal, P., & Zhang, H. (2022). Supramolecular Repair of Hydration Lubrication Surfaces. Chem, 8(2), 480-493. https://doi.org/10.1016/j.chempr.2021.11.001

Although advances in coating technologies have allowed us to match—or even exceed—the lubricity of Nature’s low-friction surfaces, the performance of synthetic materials inevitably diminish over time as the surfaces are worn and damaged by irreversib... Read More about Supramolecular Repair of Hydration Lubrication Surfaces.

A Novel Dynamic Hysteresis Model for Grain-Oriented Electrical Steels Based on Magnetic Domain Theory (2021)
Journal Article
Zhang, Z., Hamzehbahmani, H., & Gaskell, P. H. (2022). A Novel Dynamic Hysteresis Model for Grain-Oriented Electrical Steels Based on Magnetic Domain Theory. IEEE Transactions on Magnetics, 58(1), 1-9. https://doi.org/10.1109/tmag.2021.3128765

A novel approach is adopted to model the hysteresis phenomenon of grain-oriented electrical steels (GOESs), by incorporating a variation of the domain patterns associated with ferromagnetic materials during magnetization and demagnetization. The ensu... Read More about A Novel Dynamic Hysteresis Model for Grain-Oriented Electrical Steels Based on Magnetic Domain Theory.

Dynamic Mechanochemical feedback between curved membranes and BAR protein self-organization (2021)
Journal Article
Roux, A. L., Tozzi, C., Walani, N., Quiroga, X., Zalvidea, D., Trepat, X., …Roca-Cusachs, P. (2021). Dynamic Mechanochemical feedback between curved membranes and BAR protein self-organization. Nature Communications, 12, Article 6550. https://doi.org/10.1038/s41467-021-26591-3

In many physiological situations, BAR proteins reshape membranes with pre-existing curvature (templates), contributing to essential cellular processes. However, the mechanism and the biological implications of this reshaping process remain unclear. H... Read More about Dynamic Mechanochemical feedback between curved membranes and BAR protein self-organization.

Gravity-driven film flow down a uniformly heated smoothly corrugated rigid substrate (2021)
Journal Article
Daly, G., Veremieiev, S., & Gaskell, P. (2022). Gravity-driven film flow down a uniformly heated smoothly corrugated rigid substrate. Journal of Fluid Mechanics, 930, Article A23. https://doi.org/10.1017/jfm.2021.920

Gravity induced film flow over a rigid smoothly corrugated substrate heated uniformly from below, is explored. This is achieved by reducing the governing equations of motion and energy conservation to a manageable form within the mathematical framewo... Read More about Gravity-driven film flow down a uniformly heated smoothly corrugated rigid substrate.

The importance of the epithelial fibre cell interface to lens regeneration in an in vivo rat model and in a human bag-in-the-lens (BiL) sample (2021)
Journal Article
Wu, W., Lois, N., Prescott, A. R., Brown, A. P., Van Gerwen, V., Tassignon, M., …Quinlan, R. A. (2021). The importance of the epithelial fibre cell interface to lens regeneration in an in vivo rat model and in a human bag-in-the-lens (BiL) sample. Experimental Eye Research, 213, Article 108808. https://doi.org/10.1016/j.exer.2021.108808

Human lens regeneration and the Bag-in-the-Lens (BIL) surgical treatment for cataract both depend upon lens capsule closure for their success. Our studies suggest that the first three days after surgery are critical to their long-term outcomes. Using... Read More about The importance of the epithelial fibre cell interface to lens regeneration in an in vivo rat model and in a human bag-in-the-lens (BiL) sample.

A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations (2021)
Journal Article
Keenan, T., Spears, R. J., Akkad, S., Mahon, C. S., Hatton, N. E., Walton, J., …Fascione, M. A. (2021). A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations. ACS Chemical Biology, 16(11), 2387-2400. https://doi.org/10.1021/acschembio.1c00531

Site-selective chemical methods for protein bioconjugation have revolutionized the fields of cell and chemical biology through the development of novel protein/enzyme probes bearing fluorescent, spectroscopic, or even toxic cargos. Herein, we report... Read More about A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein α-oxo-Aldehydes in Competing α-oxo-Mannich and Catalyst-Free Aldol Ligations.

Pathogenic variants in the CYP21A2 gene cause isolated autosomal dominant congenital posterior polar cataracts (2021)
Journal Article
Berry, V., Pontikos, N., Ionides, A., Kalitzeos, A., Quinlan, R. A., & Michaelides, M. (2022). Pathogenic variants in the CYP21A2 gene cause isolated autosomal dominant congenital posterior polar cataracts. Ophthalmic Genetics, 43(2), 218-223. https://doi.org/10.1080/13816810.2021.1998556

Background: Congenital cataracts are the most common cause of visual impairment worldwide. Inherited cataract is a clinically and genetically heterogeneous disease. Here we report disease-causing variants in a novel gene, CYP21A2, causing autosomal d... Read More about Pathogenic variants in the CYP21A2 gene cause isolated autosomal dominant congenital posterior polar cataracts.

Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride (2021)
Journal Article
Andrews, J. L., Nilsson Lill, S. O., Freitag-Pohl, S., Apperley, D. C., Yufit, D. S., Batsanov, A. S., …Steed, J. W. (2021). Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride. Crystal Growth and Design, 21(12), 7150-7167. https://doi.org/10.1021/acs.cgd.1c01009

This work presents an updated solid form discovery approach to the polymorphism of the anti-arrhythmic drug mexiletine hydrochloride, in which experimental and computational techniques are combined to provide a rigorous characterisation of the solid-... Read More about Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride.

Improving social sustainability and reducing supply chain risks through blockchain implementation: role of outcome and behavioural mechanisms (2021)
Journal Article
Chaudhuri, A., Bhatia, M., Kayikci, Y., Fernandes, K., & FossoWamba, S. (2023). Improving social sustainability and reducing supply chain risks through blockchain implementation: role of outcome and behavioural mechanisms. Annals of Operations Research, 327, 401–433. https://doi.org/10.1007/s10479-021-04307-6

The implementation of blockchain technology holds promise for improving social sustainability and minimizing risks across the supply chain. A theory-driven analysis of how blockchain implementation affects social sustainability and minimizes risks (o... Read More about Improving social sustainability and reducing supply chain risks through blockchain implementation: role of outcome and behavioural mechanisms.

Supereruption doublet at a climate transition (2021)
Journal Article
Paine, A. R., Wadsworth, F. B., & Baldini, J. U. (2021). Supereruption doublet at a climate transition. Communications Earth & Environment, 2(1), Article 219. https://doi.org/10.1038/s43247-021-00293-6

Rheology of three-phase suspensions determined via dam-break experiments (2021)
Journal Article
Birnbaum, J., Lev, E., & Llewellin, E. W. (2021). Rheology of three-phase suspensions determined via dam-break experiments. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 477(2254), Article 20210394. https://doi.org/10.1098/rspa.2021.0394

Three-phase suspensions, of liquid that suspends dispersed solid particles and gas bubbles, are common in both natural and industrial settings. Their rheology is poorly constrained, particularly for high total suspended fractions (0.5). We use a dam-... Read More about Rheology of three-phase suspensions determined via dam-break experiments.

Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration (2021)
Journal Article
Litwinowicz, M., Rogers, S., Caruana, A., Kinane, C., Tellam, J., & Thompson, R. (2021). Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration. Macromolecules, 54(20), https://doi.org/10.1021/acs.macromol.1c01600

The elastic modulus and hydrophilicity of cross-linked poly(dimethylsiloxane) (PDMS) are tunable via cross-linker concentration and the addition of a simple surfactant, C12E4, before curing. However, the surfactant concentration, [C12E4], reduces the... Read More about Tuning the Bulk and Surface Properties of PDMS Networks through Cross-Linker and Surfactant Concentration.

Differing Impacts of Blended Fullerene Acceptors on the Performance of Ternary Organic Solar Cells (2021)
Journal Article
Palacios-Gómez, D. A., Huerta Flores, A. M., MacKenzie, R. C., Pearson, C., Alanazi, F., Mendis, B. G., & Groves, C. (2021). Differing Impacts of Blended Fullerene Acceptors on the Performance of Ternary Organic Solar Cells. ACS Applied Energy Materials, 4(10), 10867-10876. https://doi.org/10.1021/acsaem.1c01833

Organic photovoltaic (OPV) devices offer the ability to tune the electronic and optical properties of the active layer by selection of a wide range of molecules; however, their power conversion efficiencies currently lag other competing photovoltaic... Read More about Differing Impacts of Blended Fullerene Acceptors on the Performance of Ternary Organic Solar Cells.

Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives (2021)
Journal Article
Gibson, C. P., Litwinowicz, M. A., Tellam, J. P., Welbourn, R. J., Skoda, M. W., Claussen, J., & Thompson, R. L. (2021). Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives. Polymers, 13(19), Article 3407. https://doi.org/10.3390/polym13193407

Water-soluble nonionic surfactant, pentaethylene glycol monododecyl ether, C12E5 , spontaneously blooms to the surface of spin-cast hydrophobic polyisoprenes, generating hydrophilic surfaces. This system provides a simple model for hydrophilic chemic... Read More about Water-Resistant Surface Modification of Hydrophobic Polymers with Water-Soluble Surfactant Additives.

Evaporation of a thin droplet in a shallow well: theory and experiment (2021)
Journal Article
D'Ambrosio, H., Colosimo, T., Duffy, B., Wilson, S., Yang, L., Bain, C., & Walker, D. (2021). Evaporation of a thin droplet in a shallow well: theory and experiment. Journal of Fluid Mechanics, 927, Article A43. https://doi.org/10.1017/jfm.2021.772

Motivated by the industrial manufacture of OLED displays, we formulate and analyse a mathematical model for the evolution of a thin droplet in a shallow axisymmetric well of rather general shape both before and after touchdown that accounts for the s... Read More about Evaporation of a thin droplet in a shallow well: theory and experiment.