Compatible finite element interpolated neural networks

We extend the finite element interpolated neural network (FEINN) framework from partial differential equations (PDEs) with weak solutions in H1 to PDEs with weak solutions in H(curl) or H(div). To this end, we consider interpolation trial spaces that satisfy the de Rham Hilbert subcomplex, providing stable and structure-preserving neural network discretisations for a wide variety of PDEs. This approach, coined compatible FEINNs, has been used to accurately approximate the H(curl) inner product. We numerically observe that the trained network outperforms finite element solutions by several orders of magnitude for smooth analytical solutions. Furthermore, to showcase the versatility of the method, we demonstrate that compatible FEINNs achieve high accuracy in solving surface PDEs such as the Darcy equation on a sphere. Additionally, the framework can integrate adaptive mesh refinements to effectively solve problems with localised features. We use an adaptive training strategy to train the network on a sequence of progressively adapted meshes. Finally, we compare compatible FEINNs with the adjoint neural network method for solving inverse problems. We consider a one-loop algorithm that trains the neural networks for unknowns and missing parameters using a loss function that includes PDE residual and data misfit terms. The algorithm is applied to identify space-varying physical parameters for the H(curl) model problem from partial, noisy, or boundary observations. We find that compatible FEINNs achieve accuracy and robustness comparable to, if not exceeding, the adjoint method in these scenarios.This research was partially funded by the Australian Government through the Australian Research Council (project numbers DP210103092 and DP220103160). This work was also supported by computational resources provided by the Australian Government through NCI under the NCMAS and ANU Merit Allocation Schemes. W. Li gratefully acknowledges the Monash Graduate Scholarship from Monash University, Australia, the NCI computing resources provided by Monash eResearch through Monash NCI scheme for HPC services, and the support from the Laboratory for Turbulence Research in Aerospace and Combustion (LTRAC) at Monash University through the use of their HPC Clusters.Peer-reviewe

Theoretical calculation and machine learning aided design of functional materials for energy conversion

This thesis investigates the integration of machine learning (ML) and theoretical calculations to design and optimize functional materials for photocatalytic applications. By combining experimental techniques with theoretical calculations, that is, finite-difference time-domain (FDTD) simulations, and density functional theory (DFT) calculations, this work aims to accelerate the discovery of efficient, selective, and scalable photocatalytic systems for CO2 reduction and seawater splitting. The central focus is on leveraging ML and advanced simulations into experiments to provide new insights into plasmonic photocatalysts and microenvironmental perturbations in photoreaction. The first study explores the development of Ag-TiO2 core-shell photocatalysts for the selective reduction of CO2 to methane (CH4). A significant contribution of this work is the use of FDTD simulations to model and optimize microenvironmental perturbations, thereby enhancing the catalytic activity of the plasmonic core-shell nanoparticles. Additionally, DFT simulations demonstrate that localized surface plasmon resonance (LSPR)-induced electric field enhancements lower the energy barriers for CO2 activation and methanation. Experimentally, this system achieves 100% selectivity for CH4 with a production rate of 75 umol/g/h. This study emphasizes the advantages of microenvironmental engineering in optimizing photocatalytic activity and selectivity, with FDTD and DFT simulations further elucidating the mechanisms of microenvironmental perturbations. The second study focuses on the design of Co-NC@Cu core-shell photocatalysts for solar-driven hydrogen production from seawater. By dispersing single Co atoms on a nitrogen-doped carbon (NC) shell surrounding a Cu core, this novel catalyst achieves a hydrogen production rate of 9080 umol/g/h and a solar-to-hydrogen (STH) conversion efficiency of 4.78%. A key highlight of this work is the detailed investigation of the local coordination environment of the single Co atoms, as well as the thermodynamic and kinetic effects of electric field perturbations on the catalytic process. DFT calculations reveal that the single Co atoms act as highly active sites for hydrogen evolution, exhibiting low energy barriers for the reaction. Furthermore, the electric field's role in enhancing the reaction thermodynamics and kinetics was elucidated, providing insights for further optimization of catalytic performance. Integrating single atoms, photothermal effects, and localized surface plasmon resonance (LSPR) demonstrates a robust and efficient design for seawater splitting. The third study showcases a comprehensive workflow combining ML and DFT calculations to accelerate the discovery and optimization of single-atom-based (SA) 2D photocatalysts. Using a dataset of Janus-TMD materials as a case study, ML models were trained to identify high-activity catalytic sites and screen potential substrates for photocatalytic CO2 reduction. The ML-driven predictions successfully prioritized optimal single-atom catalysts, with experimental validation confirming the activity and selectivity of two synthesized Janus substrates MoOSe with single-atom Pt. Photocatalytic experiments demonstrated the potential of the ML-guided design in delivering efficient and selective catalysts, underscoring the synergy between computational and experimental approaches. The growing dataset of atomic structures, intermediates, Janus configurations, and adsorption models provides a robust foundation for refining ML models and driving innovations in SA-based 2D materials discovery. In conclusion, this thesis demonstrates the successful integration of ML, FDTD, and DFT techniques with experimental approaches for the design of advanced functional materials, which contribute to the development of sustainable energy solutions through CO2 reduction and hydrogen production

Hybrid economies in practice, Groote Eylandt, Australia

Social enterprises (SEs) are emerging as powerful vehicles for addressing socio-economic challenges in Indigenous communities. On Groote Eylandt, a remote island in northern Australia, Bush Medijina offers a compelling example of how a hybrid economy, one that integrates market, state, and customary economies, can create sustainable development opportunities. Led by Anindilyakwa women, this SE blends traditional knowledge of medicinal plants with modern commercial practices to produce skincare and haircare products. It draws on government support, mining royalties, and cultural practices to deliver social benefits while also providing a platform for women’s leadership and empowerment.Not peer-reviewe

Cycle conditions for “Luce rationality”

We extend and refine conditions for “Luce rationality” (i.e., the existence of a Luce – or logit – model) in the context of stochastic choice. When choice probabilities satisfy positivity, the cyclical independence (CI) condition of Ahumada and Ülkü (2018) and Echenique and Saito (2019) is necessary and sufficient for Luce rationality, even if choice is only observed for a restricted set of menus. We adapt results from the cycles approach (Rodrigues-Neto, 2009) to the common prior problem Harsanyi (1967–1968) to refine the CI condition, by reducing the number of cycle equations that need to be checked. A general algorithm is provided to identify a minimal sufficient set of equations. Three cases are discussed in detail: (i) when choice is only observed from binary menus, (ii) when all menus contain a common default; and (iii) when all menus contain an element from a common binary default set. Investigation of case (i) leads to a refinement of the famous product rule.Peer-reviewe

Alkynyltellurolato ligands including a solvatochromic rhenium(i) complex

Alkynyltellurolato complexes LnM-Te-C = CR (LnM = CpFe(CO)2, CpFe(CO)(PPh3), Re(CO)3(bipy); R = Ph, SiMe3) arise via tellurium insertion into alkynyllithiums followed by metathesis with the corresponding metal halide complex. The rhenium(i) complex displays solvatochromism (hypsochromic shift in polar solvents) for the inter-ligand (TeC CR to bipy) charge transfer which is not, however, observed for the lighter analogue [Re(SeC CSiMe3)(CO)3(bipy)].We gratefully acknowledge the financial support of the Australian Research Council (DP200101222, DP230199215).Peer-reviewe

Measurement of interior green space and its impact on indoor environmental quality

Indoor environmental quality directly affects the comfort, performance, and well-being of occupants. It is an important issue given people spend a large amount of time indoors. Plants absorb sunlight, capture carbon dioxide and transpire water. Thus, adding greenery such as potted plants and green walls to indoor environments has attracted interest as a way to positively influence these three aspects of indoor environmental quality and, by extension, the well-being of people using these spaces. However, experimental studies have focused on laboratory or controlled settings rather than the indoor environments that people use such as offices. This thesis aimed to develop a rapid and simple method to quantify interior greenery; measure the impact of interior plants on CO2 concentration, air temperature and relative humidity in office settings; and to evaluate the effects of indoor plants on hygrothermal comfort in naturally ventilated and air-conditioned office environments. In the first part of this thesis I developed an Interior Green View Index to rapidly measure interior greenery. This method is based on capturing and classifying 360 panoramic images taken with a conventional 360 red-green-blue camera. There was a high correlation between the iGVI and manual measurements of indoor greenery, though the accuracy of the iGVI declined in larger and highly illuminated interior spaces. These results suggested that the iGVI method is a useful tool for quickly estimating interior greenery. For the second part of this thesis I investigated the impact of indoor plants on three aspects of IEQ: relative humidity, indoor air temperature, and CO2 concentration in naturally ventilated offices. Using a Latin square design, three treatments control, low volume, and high volume of Nephrolepis exaltata: were rotated across three offices over six periods. Relative humidity increased significantly with the number of indoor plants, from a median of 29.1% to 38.9% and 49.2%. My results support using indoor plants to increase relative humidity, which enhances some aspects of well-being and productivity, particularly in drier climates. In the third part of this thesis, I tested the effect of interior greenery on hygrothermal comfort in offices with differing ventilation systems: naturally ventilated and air-conditioned. Using a Latin square design, varying volumes of Nephrolepis exaltata were introduced into three offices over six days. Indoor plants did not significantly alter hygrothermal comfort in air-conditioned nor naturally ventilated settings. Hygrothermal comfort in both air-conditioned and naturally ventilated offices was consistently rated as 'marginally comfortable', regardless of the volumes of plants introduced. This thesis contributes to the understanding of interior green spaces in office environments through three main aspects: developing a rapid method to quantify interior greenery, investigating the impact of indoor plants on environmental quality, and analyzing hygrothermal comfort in different ventilation settings. The key findings demonstrate that while indoor plants significantly increase relative humidity, they have minimal measurable effects on CO2 levels and air temperature in modern office environments. This limited impact is likely due to advanced ventilation systems and controlled climates in contemporary offices. However, the aesthetic and potential psychological benefits of indoor plants remain notable. The thesis suggests that interior green spaces, while not a standalone solution for all aspects of indoor environmental quality, can be an effective component in a holistic approach to improving office environments

Introduction: Civil Society in Japan

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Endoscopic management of hypopharyngeal diverticulum

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The where and the why: sources of information about COVID-19 vaccines among migrants in Australia

Background: Access to timely, accurate health-related information can protect migrants’ health during public health crises. However, unmet language needs, social alienation and mistrust were among the barriers that migrants faced in accessing official information about COVID-19 and recommended vaccines. This study aimed to explore information-seeking behaviour about COVID-19 vaccines among Eastern Mediterranean Region (EMRO) born migrants in Australia. Methods: With an explanatory mixed-method approach, we employed an online survey followed by semi-structured interviews. Survey and interviews were advertised through migrants-specific organisations' websites and social media posts, and Facebook advertisements. The survey collected data on socio-demographics, sources of information, preferred communication channels and information-gathering capacity from 300 individuals between September and November 2021. Seventeen adults participated in interviews between December 2021 and February 2022. The qualitative data were analysed using inductive thematic analysis. Results: The survey participants’ mean age was 41.4 ± 11.8 years and 52% were male. Around 70% reported that the Australian government was among their main sources of information, and 37% preferred receiving information via email or SMS. Around 70% agreed that they can easily access the information they need, feel included in government communications, and can distinguish between fake and good information. Around 60% agreed they could access information in their language, while approximately 50% of respondents indicated they had difficulty understanding vaccine information. Analysis of the interview transcripts revealed that the information sources used depended on their perceived need, their information-gathering capacity, ease of access and trust in sources. Lack of trust in official sources made it more difficult to accept uncertainty. Sources of information favoured included community networks and personal experience. Conclusion: To ensure equitable access to health information, health communications should be tailored to migrants’ specific needs, preferences and information-gathering capacity. Such communication should be practised in all aspects of health, not only during a public health crisis, to improve trust in official sources.Peer-reviewe

Hydride Rebound

Combining experiment and theory, the mechanisms of H2 activation by the potassium-bridged aluminyl dimer K2[Al(NON)]2 (NON=4,5-bis(2,6-diisopropylanilido)-2,7-di-tertbutyl-9,9-dimethylxanthene) and its monomeric K+-sequestered counterpart have been investigated. These systems show diverging reactivity towards the activation of dihydrogen, with the dimeric species undergoing formal oxidative addition of H2 at each Al centre under ambient conditions, and the monomer proving to be inert to dihydrogen addition. Noting that this K+ dependence is inconsistent with classical models of single-centre reactivity for carbene-like Al(I) species, we rationalize these observations instead by a cooperative frustrated Lewis pair (FLP)-type mechanism (for the dimer) in which the aluminium centre acts as the Lewis base and the K+ centres as Lewis acids. In contrast to previous theoretical work on this precise system by Schaefer and co-workers, the potassium ions are shown to play explicit roles in stabilizing a nascent 2-bridging hydride, formed by heterolytic H−H bond cleavage (with accompanying protonation of the aluminium-centred lone pair). K-to-Al hydride “rebound” into the vacant aluminium-centred p-orbital then completes the net addition of H2 via sequential H+/H− transfer. The experimentally determined kinetic isotope effect (kH/kD=2.6) reflects a high degree of bond activation in the transition state (as predicted quantum chemically).The authors wish to acknowledge the Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities and support. K.M.B. thanks the Irish Research Council for funding under grant number GOIPG/2022/470. T.K. thanks the RSC for a Research Enablement Grant (E21-7643704122). L.P.G. thanks the EPSRC Centre for Doctoral Training in Inorganic Chemistry for Future Manufacturing (OxICFM; EP/S023828/1) for studentship support. The authors wish to acknowledge the Irish Centre for High\u2010End Computing (ICHEC) for the provision of computational facilities and support. K.M.B. thanks the Irish Research Council for funding under grant number GOIPG/2022/470. T.K. thanks the RSC for a Research Enablement Grant (E21\u20107643704122). L.P.G. thanks the EPSRC Centre for Doctoral Training in Inorganic Chemistry for Future Manufacturing (OxICFM; EP/S023828/1) for studentship support.Peer-reviewe