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On the development of a material point method compatible arc length solver for large deformation solid mechanics (2023)
Conference Proceeding
Gavin, N., Coombs, W., Brigham, J., & Augarde, C. (2023). On the development of a material point method compatible arc length solver for large deformation solid mechanics.

The Material Point Method is a versatile technique, however, it may be unable to provide a valid solution if there is a snap-through or snap-back response in the equilibrium path. One approach of overcoming this issue is the use of path following tec... Read More about On the development of a material point method compatible arc length solver for large deformation solid mechanics.

Cone Penetration Tests (CPTs) in layered soils: a Material Point approach (2023)
Conference Proceeding
Bird, R., Coombs, W., Augarde, C., Brown, M., Sharif, Y., Carter, G., …Macdonald, C. (2023). Cone Penetration Tests (CPTs) in layered soils: a Material Point approach. In L. Zdravkovic, S. Kontoe, D. . M. . G. Taborda, & A. Tsiampousi (Eds.), . https://doi.org/10.53243/numge2023-743

Cone Penetration Tests (CPTs) can be used to determine in-situ soil properties and represent a practical choice for site investigation offshore, especially for linear infrastructure, such as offshore wind export cables. Information gained from CPTs i... Read More about Cone Penetration Tests (CPTs) in layered soils: a Material Point approach.

An open-source Julia code for geotechnical MPM (2023)
Conference Proceeding
Gavin, N., Bird, R. E., Coombs, W. M., & Augarde, C. E. (2023). An open-source Julia code for geotechnical MPM. In L. Zdravkovic, S. Kontoe, D. M. G. Taborda, & A. Tsiampousi (Eds.), . https://doi.org/10.53243/numge2023-35

There is considerable interest in the Material Point Method (MPM) in the computational geotechnics community since it can model problems involving large deformations, e.g. landslides, collapses etc. without being too far from the standard finite elem... Read More about An open-source Julia code for geotechnical MPM.

Muon-spin relaxation investigation of magnetic bistability in a crystalline organic radical compound (2023)
Journal Article
Hernández-Melían, A., Huddart, B., Pratt, F., Blundell, S., Mills, M., Young, H., …Lancaster, T. (2023). Muon-spin relaxation investigation of magnetic bistability in a crystalline organic radical compound. Journal of Physics and Chemistry of Solids, 181, https://doi.org/10.1016/j.jpcs.2023.111493

We present the results of a muon-spin relaxation (𝜇+SR) investigation of the crystalline organic radicalcompound 4-(2-benzimidazolyl)-1,2,3,5-dithiadiazolyl (HbimDTDA), in which we demonstrate the hystereticmagnetic switching of the system that takes... Read More about Muon-spin relaxation investigation of magnetic bistability in a crystalline organic radical compound.

Many-body quantum muon effects and quadrupolar coupling in solids (2023)
Journal Article
Gomilšek, M., Pratt, F. L., Cottrell, S. P., Clark, S. J., & Lancaster, T. (2023). Many-body quantum muon effects and quadrupolar coupling in solids. Communications Physics, 6(1), https://doi.org/10.1038/s42005-023-01260-7

Strong quantum zero-point motion (ZPM) of light nuclei and other particles is a crucial aspect of many state-of-the-art quantum materials. However, it has only recently begun to be explored from an ab initio perspective, through several competing app... Read More about Many-body quantum muon effects and quadrupolar coupling in solids.

Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory (2023)
Journal Article
Talmantaite, A., Xie, Y., Cohen, A., Mohapatra, P., Ismach, A., Mizoguchi, T., …Mendis, B. (2023). Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory. Physical Review B, 107(23), Article 235424. https://doi.org/10.1103/physrevb.107.235424

Exotic properties emerge from the electronic structure of few-layer transition-metal dichalcogenides (TMDs), such as direct band gaps in monolayers and moiré excitons in twisted bilayers, which are exploited in modern optoelectronic devices and twist... Read More about Twist-induced interlayer charge buildup in a WS2 bilayer revealed by electron Compton scattering and density functional theory.

Integrating petrophysical, geological and geomechanical modelling to assess stress states, overpressure development and compartmentalisation adjacent to a salt wall, gulf of Mexico (2023)
Journal Article
Obradors-Prats, J., Calderon Medina, E., Jones, S., Rouainia, M., Aplin, A., & Crook, A. (2023). Integrating petrophysical, geological and geomechanical modelling to assess stress states, overpressure development and compartmentalisation adjacent to a salt wall, gulf of Mexico. Marine and Petroleum Geology, 155, Article 106352. https://doi.org/10.1016/j.marpetgeo.2023.106352

Multi-well pressure data from the Magnolia Field, located on a flank of the salt-bounded Titan passive mini-basin in the Garden Banks area of the continental slope of the Gulf of Mexico, indicate remarkably high overpressures that vary, at similar de... Read More about Integrating petrophysical, geological and geomechanical modelling to assess stress states, overpressure development and compartmentalisation adjacent to a salt wall, gulf of Mexico.

Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix (2023)
Journal Article
Jarrin, M., Kalligeraki, A. A., Uwineza, A., Cawood, C. S., Brown, A. P., Ward, E. N., …Quinlan, R. A. (2023). Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix. Cells, https://doi.org/10.3390/cells12121580

Background: BFSP1 (beaded filament structural protein 1) is a plasma membrane, Aqua- 21 porin 0 (AQP0/MIP)-associated intermediate filament protein expressed in the eye lens. BFSP1 is 22 myristoylated, a post-translation modification that requires ca... Read More about Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix.

Metal-based gels: Synthesis, properties, and applications (2023)
Journal Article
Picci, G., Caltagirone, C., Garau, A., Lippolis, V., Milia, J., & Steed, J. W. (2023). Metal-based gels: Synthesis, properties, and applications. Coordination Chemistry Reviews, 492, https://doi.org/10.1016/j.ccr.2023.215225

This review covers various aspects of recent developments on the design, the synthesis, the characterization of gels that: (i) are formed in the presence of metal ions (metallogels); (ii) are based on coordination complexes as gelators. Particular at... Read More about Metal-based gels: Synthesis, properties, and applications.

DFT + μ: Density functional theory for muon site determination (2023)
Journal Article
Blundell, S., & Lancaster, T. (2023). DFT + μ: Density functional theory for muon site determination. Applied Physics Reviews, 10(2), Article 021316. https://doi.org/10.1063/5.0149080

The technique of muon spin rotation (μSR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate estimate of where... Read More about DFT + μ: Density functional theory for muon site determination.

Swelling of compacted bentonite in organic solvents: Correlation of rate and extent of swelling with solvent properties (2023)
Journal Article
Erdogan, A. R., Whitford, A. C., Underwood, T. R., Sellick, C., Patel, R., Skipper, N. T., & Greenwell, H. C. (2023). Swelling of compacted bentonite in organic solvents: Correlation of rate and extent of swelling with solvent properties. Applied Clay Science, 241, https://doi.org/10.1016/j.clay.2023.107000

The swelling of clay minerals within shale formations during oil and gas exploration, and within compacted bentonite barriers for radioactive waste containment, presents a number of challenges to operators. Whilst much work has been devoted to unders... Read More about Swelling of compacted bentonite in organic solvents: Correlation of rate and extent of swelling with solvent properties.

Towards a predictive model of the shear strength behaviour of fibre reinforced clay (2023)
Journal Article
Wang, J., Hughes, P. N., & Augarde, C. E. (2023). Towards a predictive model of the shear strength behaviour of fibre reinforced clay. European Journal of Environmental and Civil Engineering, https://doi.org/10.1080/19648189.2023.2214596

Randomly distributed fibres can be a potential reinforcement material to improve the shear strength of soils. However, gaps remain in experimental research and predictive modelling of the shear strength of fibre reinforced high plasticity clays. In l... Read More about Towards a predictive model of the shear strength behaviour of fibre reinforced clay.

Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis (2023)
Journal Article
Sowerby, K., Freitag-Pohl, S., Murillo, A. M., Silber, A. M., & Pohl, E. (2023). Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis. Acta Crystallographica Section D: Structural Biology, 79(6), 518-530. https://doi.org/10.1107/s2059798323003613

Chagas disease is a neglected tropical disease (NTD) caused by Trypanosoma cruzi, whilst leishmaniasis, which is caused by over 20 species of Leishmania, represents a group of NTDs endemic to most countries in the tropical and subtropical belt of the... Read More about Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis.

Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence (2023)
Journal Article
Sudhakar, P., Kuila, S., Stavrou, K., Danos, A., Slawin, A. M., Monkman, A., & Zysman-Colman, E. (2023). Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence. ACS Applied Materials and Interfaces, 15(21), 25806-25818. https://doi.org/10.1021/acsami.3c05409

Extensive research has been devoted to the development of thermally activated delayed fluorescence emitters, especially those showing pure-blue emission for use in lighting and fullcolor display applications. Towards that goal, herein we report a nov... Read More about Azaborine as a Versatile Weak Donor for Thermally Activated Delayed Fluorescence.

The expendables: Bioarchaeological evidence for pauper apprentices in 19th century England and the health consequences of child labour (2023)
Journal Article
Gowland, R. L., Caffell, A. C., Quade, L., Levene, A., Millard, A. R., Holst, M., …Alexander, M. M. (2023). The expendables: Bioarchaeological evidence for pauper apprentices in 19th century England and the health consequences of child labour. PLoS ONE, 18(5), https://doi.org/10.1371/journal.pone.0284970

Child labour is the most common form of child abuse in the world today, with almost half of child workers employed in hazardous industries. The large-scale employment of children during the rapid industrialisation of the late 18th and early 19th cent... Read More about The expendables: Bioarchaeological evidence for pauper apprentices in 19th century England and the health consequences of child labour.

Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence (2023)
Journal Article
Paredis, S., Cardeynaels, T., Kuila, S., Deckers, J., Van Landeghem, M., Vandewal, K., …Maes, W. (2023). Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence. Chemistry - A European Journal, https://doi.org/10.1002/chem.202301369

Metal-free organic emitters that display solution-phase room temperature phosphorescence (sRTP) remain exceedingly rare. Here, we investigate the structural and photophysical properties that support sRTP by comparing a recently reported sRTP compound... Read More about Balanced Energy Gaps as a Key Design Rule for Solution‐Phase Organic Room Temperature Phosphorescence.

Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO (2023)
Journal Article
Miranda-Salinas, H., Rodriguez-Serrano, A., Kaminski, J. M., Dinkelbach, F., Hiromichi, N., Kusakabe, Y., …Monkman, A. P. (2023). Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO. Journal of Physical Chemistry C, 127(18), 8607-8617. https://doi.org/10.1021/acs.jpcc.2c07529

We present a joint experimental and theoretical study of the through-space charge transfer (CT) TADF molecule TpAT-tFFO. The measured fluorescence has a singular Gaussian line shape but two decay components, coming from two distinct molecular CT conf... Read More about Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO.