Minimizing polymorphic risk through cooperative computational and experimental exploration (2020)
Journal Article
Taylor, C. R., Mulvee, M. T., Perenyi, D. S., Probert, M. R., Day, G. M., & Steed, J. W. (2020). Minimizing polymorphic risk through cooperative computational and experimental exploration. Journal of the American Chemical Society, 142(39), 16668-16680. https://doi.org/10.1021/jacs.0c06749

We combine state-of-the-art computational crystal structure prediction (CSP) techniques with a wide range of experi-mental crystallization methods to understand and explore crystal structure in pharmaceuticals and minimize the risk of unanticipated l... Read More about Minimizing polymorphic risk through cooperative computational and experimental exploration.

Enhanced lifetime of Organic Photovoltaic diodes achieved by blending with PMMA: Impact of morphology and Donor:Acceptor combination (2020)
Journal Article
Nieto-Díaz, B. A., Pearson, C., Al-Busaidi, Z., Bowen, L., Petty, M. C., & Groves, C. (2021). Enhanced lifetime of Organic Photovoltaic diodes achieved by blending with PMMA: Impact of morphology and Donor:Acceptor combination. Solar Energy Materials and Solar Cells, 219, Article 110765. https://doi.org/10.1016/j.solmat.2020.110765

In order to realise the potential of organic photovoltaic devices (OPVs) to provide cheap, scalable access to renewable energy, it is necessary to improve their lifetime and cost of encapsulation. The aim of this work is to achieve these aims by blen... Read More about Enhanced lifetime of Organic Photovoltaic diodes achieved by blending with PMMA: Impact of morphology and Donor:Acceptor combination.

Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes (2020)
Journal Article
Hussein, B., Shakeel, Z., Turley, A., Bismillah, A., Wolfstadt, K., Pia, J., …Adler, M. (2020). Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes. Inorganic Chemistry, 59(18), 13533-13541. https://doi.org/10.1021/acs.inorgchem.0c01891

Porphyrins are cornerstone functional materials that are useful in a wide variety of settings, ranging from molecular electronics to biology and medicine. Their applications are often hindered, however, by poor solubilities that result from their ext... Read More about Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes.

Interplay of edge fracture and shear banding in complex fluids (2020)
Journal Article
Hemingway, E. J., & Fielding, S. M. (2020). Interplay of edge fracture and shear banding in complex fluids. Journal of Rheology, 64(5), Article 1147. https://doi.org/10.1122/8.0000086

We explore theoretically the interplay between shear banding and edge fracture in complex fluids by performing a detailed simulation study within two constitutive models: the Johnson–Segalman model and the Giesekus model. We consider separately param... Read More about Interplay of edge fracture and shear banding in complex fluids.

Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 2: crystallinity and supra molecular structure (2020)
Journal Article
Bucknall, C., Altstädt, V., Auhl, D., Buckley, P., Dijkstra, D., Galeski, A., …Wu, J. J. (2020). Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 2: crystallinity and supra molecular structure. Pure and Applied Chemistry, 92(9), 1485-1501. https://doi.org/10.1515/pac-2019-0403

Test methods including OM, SEM, TEM, DSC, SAXS, WAXS, and IR were used to characterise supra-molecular structure in three batches of polyethylene (PE), which had weight-average relative molar masses ¯¯¯¯ M w of approximately 0.6 × 106, 5 × 106, and 9... Read More about Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 2: crystallinity and supra molecular structure.

Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 3: deformation, wear and fracture (2020)
Journal Article
Bucknall, C., Altstädt, V., Auhl, D., Buckley, P., Dijkstra, D., Galeski, A., …Wu, J. J. (2020). Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 3: deformation, wear and fracture. Pure and Applied Chemistry, 92(9), 1503-1519. https://doi.org/10.1515/pac-2019-0406

Three grades of polyethylene, with weight-average relative molar masses, ¯¯¯¯ M W , of approximately 0.6 × 106, 5 × 106, and 9 × 106, were supplied as compression mouldings by a leading manufacturer of ultra-high molecular weight polyethylene (UHMWPE... Read More about Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 3: deformation, wear and fracture.

Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 4: sporadic fatigue crack propagation (2020)
Journal Article
Bucknall, C., Altstädt, V., Auhl, D., Buckley, P., Dijkstra, D., Galeski, A., …Wu, J. J. (2020). Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 4: sporadic fatigue crack propagation. Pure and Applied Chemistry, 92(9), 1521-1536. https://doi.org/10.1515/pac-2019-0408

Fatigue tests were carried out on compression mouldings supplied by a leading polymer manufacturer. They were made from three batches of ultra-high molecular weight polyethylene (UHMWPE) with weight-average relative molar masses, ¯¯¯¯ M W, of about 0... Read More about Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 4: sporadic fatigue crack propagation.

Axisymmetric flows on the torus geometry (2020)
Journal Article
Busuioc, S., Kusumaatmaja, H., & Ambruş, V. E. (2020). Axisymmetric flows on the torus geometry. Journal of Fluid Mechanics, 901, Article A9. https://doi.org/10.1017/jfm.2020.440

We present a series of analytically solvable axisymmetric flows on the torus geometry. For the single-component flows, we describe the propagation of sound waves for perfect fluids, as well as the viscous damping of shear and longitudinal waves for i... Read More about Axisymmetric flows on the torus geometry.

Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 1: characterizing molecular weight (2020)
Journal Article
Bucknall, C., Altstädt, V., Auhl, D., Buckley, P., Dijkstra, D., Galeski, A., …Wu, J. J. (2020). Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 1: characterizing molecular weight. Pure and Applied Chemistry, 92(9), 1469-1483. https://doi.org/10.1515/pac-2019-0405

The aim of this project was to study the efficacy of current methods of quality control and quality assurance for ultra-high molecular weight polyethylene (UHMWPE) products, and find improvements where possible. Intrinsic viscosity (IV) tests were pe... Read More about Structure, processing and performance of ultra-high molecular weight polyethylene (IUPAC Technical Report). Part 1: characterizing molecular weight.

A general ink formulation of 2d crystals for wafer-scale inkjet printing (2020)
Journal Article
Hu, G., Yang, L., Yang, Z., Wang, Y., Jin, X., Dai, J., …Hasan, T. (2020). A general ink formulation of 2d crystals for wafer-scale inkjet printing. Science Advances, 6(33), Article eaba5029. https://doi.org/10.1126/sciadv.aba5029

Recent advances in inkjet printing of two-dimensional (2D) crystals show great promise for next-generation printed electronics development. Printing nonuniformity, however, results in poor reproducibility in device performance and remains a major imp... Read More about A general ink formulation of 2d crystals for wafer-scale inkjet printing.

Phase transitions on non-uniformly curved surfaces: Coupling between phase and location (2020)
Journal Article
Law, J. O., Dean, J. M., Miller, M. A., & Kusumaatmaja, H. (2020). Phase transitions on non-uniformly curved surfaces: Coupling between phase and location. Soft Matter, 16(34), 8069-8077. https://doi.org/10.1039/d0sm00652a

For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a combination of... Read More about Phase transitions on non-uniformly curved surfaces: Coupling between phase and location.

Aggregate Science: From Structures to Properties (2020)
Journal Article
Zhang, H., Zhao, Z., Turley, A. T., Wang, L., McGonigal, P. R., Tu, Y., …Tang, B. Z. (2020). Aggregate Science: From Structures to Properties. Advanced Materials, 32(36), Article 2001457. https://doi.org/10.1002/adma.202001457

Shear processing maps: a new design guide for melt processors (2020)
Journal Article
Robertson, B., Robinson, I. M., Stocks, D., & Thompson, R. L. (2022). Shear processing maps: a new design guide for melt processors. Plastics, Rubber and Composites, 51(5), 217-239. https://doi.org/10.1080/14658011.2020.1796082

A method for predicting the optimal conditions for polymer extrusion, which relies only on gramscale laboratory experiments for two commercial polystyrene samples with two molecular weights is demonstrated by oscillatory rheology. These enable a shea... Read More about Shear processing maps: a new design guide for melt processors.

Factors controlling the pinning force of liquid droplets on liquid infused surfaces (2020)
Journal Article
Sadullah, M. S., Panter, J. R., & Kusumaatmaja, H. (2020). Factors controlling the pinning force of liquid droplets on liquid infused surfaces. Soft Matter, 16(35), 8114-8121. https://doi.org/10.1039/d0sm00766h

Liquid infused surfaces with partially wetting lubricants have recently been exploited for numerous intriguing applications, such as for droplet manipulation, droplet collection and spontaneous motion. When partially wetting lubricants are used, the... Read More about Factors controlling the pinning force of liquid droplets on liquid infused surfaces.

The crystal engineering of radiation-sensitive diacetylene cocrystals and salts (2020)
Journal Article
Hall, A. V., Yufit, D. S., Apperley, D. C., Senak, L., Musa, O. M., Hood, D. K., & Steed, J. W. (2020). The crystal engineering of radiation-sensitive diacetylene cocrystals and salts. Chemical Science, 11(30), 8025-8035. https://doi.org/10.1039/d0sc02540b

In this work we develop photoreactive cocrystals/salts of a commercially-important diacetylene, 10,12- pentacosadiynoic acid (PCDA, 1) and report the first X-ray crystal structures of PCDA based systems. The topochemical reactivity of the system is m... Read More about The crystal engineering of radiation-sensitive diacetylene cocrystals and salts.

An experimentally validated numerical model for bubble growth in magma (2020)
Journal Article
Coumans, J., Llewellin, E., Wadsworth, F., Humphreys, M., Mathias, S., Yelverton, B., & Gardner, J. (2020). An experimentally validated numerical model for bubble growth in magma. Journal of Volcanology and Geothermal Research, 402, Article 107002. https://doi.org/10.1016/j.jvolgeores.2020.107002

Volcanic eruptions are driven by the growth of gas bubbles in magma. The timing and rate of bubble growth are important because they determine whether enough gas pressure can develop to fragment the melt. Bubbles grow in response to decompression and... Read More about An experimentally validated numerical model for bubble growth in magma.

Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules (2020)
Journal Article
Tyler, A. R., Ragbirsingh, R., McMonagle, C. J., Waddell, P. G., Heaps, S. E., Steed, J. W., …Probert, M. R. (2020). Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules. Chem, 6(7), 1755-1765. https://doi.org/10.1016/j.chempr.2020.04.009

Small molecules can form crystalline solids, in which individual molecules pack together into ordered three-dimensional arrays. Once a suitable crystal is grown, the packing and atomic connectivity of the constituent molecules can be studied by X-ray... Read More about Encapsulated Nanodroplet Crystallization of Organic-Soluble Small Molecules.

Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface (2020)
Journal Article
Jones, C. D., Lewis, A. R., Jones, D. R., Ottley, C., Liu, K., & Steed, J. W. (2020). Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface. Chemical Science, 11(28), 7501-7510. https://doi.org/10.1039/d0sc02190c

Spatially resolved soft materials, such as vesicles and microgels, have shown promise as selective adsorbents and microscale reaction vessels. However, spatiotemporal control of aggregation can be difficult to achieve. In this study, nickel(II) chlor... Read More about Lilypad aggregation: localised self-assembly and metal sequestration at a liquid-vapour interface.

Unrestrained ESCRT-III drives micronuclear catastrophe and chromosome fragmentation (2020)
Journal Article
Vietri, M., Schultz, S. W., Bellanger, A., Jones, C. M., Petersen, L. I., Raiborg, C., …Campsteijn, C. (2020). Unrestrained ESCRT-III drives micronuclear catastrophe and chromosome fragmentation. Nature Cell Biology, 22(7), 856-867. https://doi.org/10.1038/s41556-020-0537-5

The ESCRT-III membrane fission machinery maintains the integrity of the nuclear envelope. Although primary nuclei resealing takes minutes, micronuclear envelope ruptures seem to be irreversible. Instead, micronuclear ruptures result in catastrophic m... Read More about Unrestrained ESCRT-III drives micronuclear catastrophe and chromosome fragmentation.

The National Value of UNESCO Designations to the United Kingdom (2020)
Report
Fernandes, K., Rabagiliati, M., Fergen, A., & Goumagias, N. (2020). The National Value of UNESCO Designations to the United Kingdom. [No known commissioning body]

The UK’s network of UNESCO designations is adding significant value to our economy and society. With additional support, this value can be enhanced, and the full potential of the UK’s UNESCO designations realised. These are the key findings of this r... Read More about The National Value of UNESCO Designations to the United Kingdom.