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Anders Kaestner

Publications and source records attributed to Anders Kaestner.

5 recordsLinked to original sources
arXiv2026

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to configure execution environments, define calculation inputs, interpret outputs, and manage the complexity of parallel code execution on remote machines. To address these challenges, we developed AiiDAlab, a Jupyter-based web platform powered by the AiiDA computational infrastructure that provides a framework for managing and automating computational workflows while ensuring reproducibility through full provenance tracking. Through a collection of open-source user-friendly applications, AiiDAlab enables scientists to set up, execute, and analyze complex computational workflows without interacting directly with the underlying technical details, allowing them to focus on their research questions. In this paper, we discuss how AiiDAlab has matured over the past few years, expanding beyond computational materials science and its AiiDA origins. We present recent developments towards integrating with electronic laboratory notebooks (ELNs) for FAIR-compliant data management, adoption in large-scale facilities for secure access to experimental data and analytical tools, and applications in educational settings. Together with community-driven efforts to simplify onboarding, improve access to computational resources, and support large-scale data workflows, these advancements position AiiDAlab as a powerful platform for accelerating scientific discovery and fostering collaboration across disciplines.

cs.DC↗
arXiv2026

Direct detection of hydrogen reveals a new macroscopic crustal water reservoir on early Mars

The next great leap in Martian exploration will be the return of samples to Earth. To ensure the maximum scientific return from studying these samples, the development and utilisation of nondestructive analytical techniques are essential to enable early three-dimensional characterisation of their interiors. Neutron computed tomography is a powerful method in this context: it is highly sensitive to hydrogen and complements the more conventional X-ray computed tomography. Because the distribution and nature of hydrous phases are central to understanding the habitability, the climatic and geological evolution, and potential biosignatures of Mars, identifying hydrogenbearing phases in Martian crustal rocks is of particular importance. Using the only Martian crustal material available on Earth, the NWA 7034 meteorite and its pairs, we show that combined neutron and X-ray computed tomography enables non-destructive sample-wide mapping of hydrogen and reveals the distribution and petrographic contexts of hydrous phases. We identify hydrogen-rich iron oxyhydroxides within ancient igneous clasts, forming a macroscopic mineralogical water reservoir within the meteorite. These alteration assemblages closely resemble those observed in samples collected by the Perseverance rover in Jezero crater, where hydrated iron oxyhydroxides are also present. This similarity suggests that such phases may represent a widespread near-surface water reservoir on early Mars.

astro-ph.EP↗
arXiv2022

Polychromatic neutron phase contrast imaging of weakly absorbing samples enabled by phase retrieval

We demonstrate the use of a phase retrieval technique for propagation-based phase contrast neutron imaging with a polychromatic beam. This enables imaging samples with low absorption contrast and/or improving the signal-to-noise ratio to facilitate e.g. time resolved measurements. A metal sample, designed to be close to a pure phase object, and a bone sample with canals partially filled with D2O were used for demonstrating the technique. These samples were imaged with a polychromatic neutron beam followed by phase retrieval. For both samples the signal-to-noise ratio were significantly improved and in case of the bone sample, the phase retrieval allowed for separation of bone and D2O, which is important for example for in situ flow experiments. The use of deuteration-contrast avoids the use of chemical contrast enhancement and makes neutron imaging an interesting complementary method to X-ray imaging of bone.

physics.med-ph↗
arXiv2021

Resolving gas bubbles ascending in liquid metal from low-SNR neutron radiography images

We demonstrate a new image processing methodology for resolving gas bubbles travelling through liquid metal from dynamic neutron radiography images with intrinsically low signal-to-noise ratio. Image pre-processing, denoising and bubble segmentation are described in detail, with practical recommendations. Experimental validation is presented - stationary and moving reference bodies with neutron-transparent cavities are radiographed with imaging conditions similar to the cases with bubbles in liquid metal. The new methods are applied to our experimental data from previous and recent imaging campaigns, and the performance of the methods proposed in this paper is compared against our previously developed methods. Significant improvements are observed as well as the capacity to reliably extract physically meaningful information from measurements performed under highly adverse imaging conditions. The showcased image processing solution and separate elements thereof are readily extendable beyond the present application, and have been made open-source.

physics.flu-dyn↗