Solid-state diffusion in amorphous zirconolite

his research utilised Queen Mary's MidPlus computational facilities, supported by QMUL Research-IT and funded by EPSRC grant EP/K000128/1. We are grateful to E. Maddrell for discussions and to CSC for support

Emergence and Evolution of the k Gap in Spectra of Liquid and Supercritical States

This research utilized Queen Mary’s MidPlus computational facilities, supported by QMUL Research-IT and funded by EPSRC Grant No. EP/K000128/1. We are grateful to the Royal Society, the China Scholarship Council, and V. V. B. to the RSF (for Grant No. 14-22-00093)

Long-distance migration and venting of methane from the base of the hydrate stability zone

\ua9 2023, The Author(s).Marine methane hydrate is an ice-like substance that is stable in sediment around marine continental margins where water depths are greater than ~450–700 m. The release of methane due to melting of hydrates is considered to be a mechanism for past global carbon-cycle perturbations and could exacerbate ongoing anthropogenic climate change. Increases in bottom-water temperature at the landward limit of marine hydrate around continental margins, where vulnerable hydrate exists at or below the seabed, cause methane to vent into the ocean. However, this setting represents only ~3.5% of the global hydrate reservoir. The potential for methane from hydrate in deeper water to reach the atmosphere was considered negligible. Here we use three-dimensional (3D) seismic imagery to show that, on the Mauritanian margin, methane migrated at least 40 km below the base of the hydrate stability zone and vented through 23 pockmarks at the shelf break, probably during warmer Quaternary interglacials. We demonstrate that, under suitable circumstances, some of the 96.5% of methane bound in deeper water distal hydrates can reach the seafloor and vent into the ocean beyond the landward limit of marine hydrate. This reservoir should therefore be considered for estimating climate change-induced methane release during a warming world

Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks

This research utilised two high-performance computing facilities. Development of the force field was carried out using Queen Mary's MidPlus computational facilities, supported by QMUL Research-IT and funded by EPSRC grant EP/K000128/1. The molecular dynamics simulations were carried out using the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), with access made available through our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202). MG and CY were supported by both the China Scholarship Council and Queen Mary University of London. AM was supported by a European Union Marie Sklodowska-Curie fellowship

Development of a dynamic framework to explain population patterns of leisure-time physical activity through agent-based modeling.

Despite the increasing body of evidences on the factors influencing leisure-time physical activity, our understanding of the mechanisms and interactions that lead to the formation and evolution of population patterns is still limited. Moreover, most frameworks in this field fail to capture dynamic processes. Our aim was to create a dynamic conceptual model depicting the interaction between key psychological attributes of individuals and main aspects of the built and social environments in which they live. This conceptual model will inform and support the development of an agent-based model aimed to explore how population patterns of LTPA in adults may emerge from the dynamic interplay between psychological traits and built and social environments. We integrated existing theories and models as well as available empirical data (both from literature reviews), and expert opinions (based on a systematic expert assessment of an intermediary version of the model). The model explicitly presents intention as the proximal determinant of leisure-time physical activity, a relationship dynamically moderated by the built environment (access, quality, and available activities) - with the strength of the moderation varying as a function of the person's intention- and influenced both by the social environment (proximal network's and community's behavior) and the person's behavior. Our conceptual model is well supported by evidence and experts' opinions and will inform the design of our agent-based model, as well as data collection and analysis of future investigations on population patterns of leisure-time physical activity among adults

Numerical simulation of “sand-like” polymer flow during rotational moulding using smoothed particle hydrodynamics method

Rotational moulding is a versatile polymer shaping process used to create enclosed parts from powdered precursors using heat and multi-axis rotation. Controlling the heating process and mould motion is critical to producing high-quality parts, and failures due to incorrect mould coverage or variable wall thickness are common. To date, limited simulation tools exist to predict the motion of the powder within the mould, and operators rely on unreliable prior experience to avoid defects. This paper presents an SPH simulation framework to predict particle flow patterns and powder contact time within a rotating mould. The powder-to-wall contact time was derived from the transient rigid body force (RBF) of different sensors on the mould. The method was compared with the results of DEM simulation and validated by the particle flow pattern of two experimental results. Results showed that the SPH method was capable of simulating particle flow macroscopic properties. The great computing efficiency of SPH compared to DEM simulation was also demonstrated

Benchmark performance of low-cost Sb2Se3 photocathodes for unassisted solar overall water splitting

Determining cost-effective semiconductors exhibiting desirable properties for commercial photoelectrochemical water splitting remains a challenge. Herein, we report a Sb2Se3 semiconductor that satisfies most requirements for an ideal high-performance photoelectrode, including a small band gap and favourable cost, optoelectronic properties, processability, and photocorrosion stability. Strong anisotropy, a major issue for Sb2Se3, is resolved by suppressing growth kinetics via close space sublimation to obtain high-quality compact thin films with favourable crystallographic orientation. The Sb2Se3 photocathode exhibits a high photocurrent density of almost 30mAcm(-2) at 0V against the reversible hydrogen electrode, the highest value so far. We demonstrate unassisted solar overall water splitting by combining the optimised Sb2Se3 photocathode with a BiVO4 photoanode, achieving a solar-to-hydrogen efficiency of 1.5% with stability over 10h under simulated 1 sun conditions employing a broad range of solar fluxes. Low-cost Sb2Se3 can thus be an attractive breakthrough material for commercial solar fuel production. While photoelectrochemical water splitting offers an integrated means to convert sunlight to a renewable fuel, cost-effective light-absorbers are rare. Here, authors report Sb2Se3 photocathodes for high-performance photoelectrochemical water splitting devices