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To assess a tumor biomarker like the cyclooxygenase-2 enzyme (COX-2), non-invasive imaging techniques are powerful tools. The (non-) linear optical properties of activatable fluorescent probes which are selectively bound to the biomarker can therefore be exploited. The here presented molecular modelling results based on multi-scale modelling techniques highlight the importance of the conformational versatility and of changes in the electronic interactions of such probes when they are embedded in water or in the COX-2 homodimer enzyme. The ANQIMC-6 probe, which combines the binding domain/scaffold of indomethacin (IMC) on COX-2 with the optical properties of acenaphtho[1,2-b]quinoxaline (ANQ), is found to be folded in the solvent and unfolded in the enzyme. A concerted movement of the probe and the protein is seen, while the rotational autocorrelation function exhibits also the intrinsic properties of the probe. Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) calculations are used to simulate the one-photon and two-photon absorption spectra along with the first hyperpolarizability. The transition has a local character in vacuum, but changes to a charge transfer one in the presence of the microenvironment of the enzyme. This is also visible through a change of the shape of the absorption spectrum, while at the same time the simulated signals of second harmonic generation experiments are strongly enhanced. The results of this work prove that an environment sensitive probe with an anchoring group and an optical active part can be constructed for use in absorption spectroscopy, without the need to revert to fluorescence experiments., QC 20211220

Prediction of material performance in fusion reactor environments relies on computational modelling, and will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the modelling is supported by experiments that attempt to replicate some aspects of the eventual operational conditions. In 2019, a group of leading experts met under the umbrella of the IEA to discuss the current position and ongoing challenges in modelling of fusion materials and how advanced experimental characterisation is aiding model improvement. This review draws from the discussions held during that workshop. Topics covering modelling of irradiation-induced defect production and fundamental properties, gas behaviour, clustering and segregation, defect evolution and interactions are discussed, as well as new and novel multiscale simulation approaches, and the latest effort s to link modelling to experiments through advanced observation and characterisation techniques., QC 20210819

The M4F project brings together the fusion and fission materials communities working on the prediction of radiation damage production and evolution and their effects on the mechanical behaviour of irradiated ferritic/martensitic (F/M) steels. It is a multidisciplinary project in which several different experimental and computational materials science tools are integrated to understand and model the complex phenomena associated with the formation and evolution of irradiation induced defects and their effects on the macroscopic behaviour of the target materials. In particular the project focuses on two specific aspects: (1) To develop physical understanding and predictive models of the origin and consequences of localised deformation under irradiation in F/M steels; (2) To develop good practices and possibly advance towards the definition of protocols for the use of ion irradiation as a tool to evaluate radiation effects on materials. Nineteen modelling codes across different scales are being used and developed and an experimental validation programme based on the examination of materials irradiated with neutrons and ions is being carried out. The project enters now its 4th year and is close to delivering high-quality results. This paper overviews the work performed so far within the project, highlighting its impact for fission and fusion materials science., QC 20211201

It has been established that almost all known mantle plumes since the Mesozoic formed above the two lower mantle large low shear velocity provinces (LLSVPs). The Hainan plume is one of the rare exceptions in that instead of rising above the LLSVPs, it is located within the broad global mantle downwelling zone, therefore classified as a “lone plume”. Here, we use the Hainan plume example to investigate the feasibility of such lone plumes being generated by subducting slabs in the mantle downwelling zone using 3D geodynamic modelling. Our geodynamic model has a high-resolution regional domain embedded in a relatively low resolution global domain, which is set up in an adaptive-mesh-refined, 3D mantle convection code ASPECT (Advanced Solver for Problems in Earth's ConvecTion). We use a recently published plate motion model to define the top mechanical boundary condition. Our modelling results suggest that cold slabs under the present-day Eurasia, formed from the Mesozoic subduction and closure of the Tethys oceans, have prevented deep mantle hot materials from moving to the South China Sea from regions north or west of the South China Sea. From the east side, the Western Pacific subduction systems started to promote the formation of a lower-mantle thermal-chemical pile in the vicinity of the future South China Sea region since 70 Ma ago. As the top of this lower-mantle thermal-chemical pile rises, it first moved to the west, and finally rested beneath the South China Sea. The presence of a thermochemical layer (possible the D? layer) in the model helps stabilizing the plume root. Our modelling is the first implementation of multi-scale mesh in the regional model. It has been proved to be an effective way of modelling regional dynamics within a global plate motion and mantle dynamics background.