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A metadata schema, named Plasma-MDS, is introduced to support research data management in plasma science. Plasma-MDS is suitable to facilitate the publication of research data following the FAIR principles in domain-specific repositories…
High-performance scientific applications require more and more compute power. The concurrent use of multiple distributed compute resources is vital for making scientific progress. The resulting distributed system, a so-called Jungle…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
In this work, we present RePlaChem, a software library for reducing detailed large-scale plasma chemical mechanisms to smaller skeletal ones. The library parses a plasma chemical mechanism in the well-established format compatible with the…
Particle accelerator projects share many characteristics with industrial projects. However, experience has shown that best practice of industrial project management is not always well suited to particle accelerator projects. Major…
Blood clotting involves the coupled processes of platelet aggregation and coagulation. Simulating clotting under flow in complex geometries is challenging due to multiple temporal and spatial scales and high computational cost. clotFoam is…
Open source cloud technologies provide a wide range of support for creating customized compute node clusters to schedule tasks and managing resources. In cloud infrastructures such as Jetstream and Chameleon, which are used for scientific…
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…
Optimization techniques are frequently applied in science and engineering research and development. Evolutionary algorithms, as a kind of general-purpose metaheuristic, have been shown to be very effective in solving a wide range of…
An emerging theme across many domains of science and engineering is materials that change shape, often dramatically. Determining their structure involves solving a shape optimization problem where a given energy functional is minimized with…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
The unfolding program TRUEE is a software package for the numerical solution of inverse problems. The algorithm was first applied in the FORTRAN77 program RUN. RUN is an event-based unfolding algorithm which makes use of the Tikhonov…
The next generation of spacecraft is anticipated to enable various new applications involving onboard processing, machine learning and decentralised operational scenarios. Even though many of these have been previously proposed and…
Deploying large language models (LLMs) on edge devices is crucial for delivering fast responses and ensuring data privacy. However, the limited storage, weight, and power of edge devices make it difficult to deploy LLM-powered applications.…
The Finite Element Method (FEM) is widely used in engineering and scientific computing, but its pre-processing, solver configuration, and post-processing stages are often time-consuming and require specialized knowledge. This paper proposes…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for…
Chemistry experiments can be resource- and labor-intensive, often requiring manual tasks like polishing electrodes in electrochemistry. Traditional lab automation infrastructure faces challenges adapting to new experiments. To address this,…
SMILEI is a collaborative, open-source, object-oriented (C++) particle-in-cell code. To benefit from the latest advances in high-performance computing (HPC), SMILEI is co-developed by both physicists and HPC experts. The code's structures,…
Inferring chemical reaction networks (CRN) from concentration time series is a challenge encouragedby the growing availability of quantitative temporal data at the cellular level. This motivates thedesign of algorithms to infer the…