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Chemical reaction networks (CRNs) provide a convenient language for modelling a broad variety of biological systems. These models are commonly studied with respect to the time series they generate in deterministic or stochastic simulations.…
When using multiple software tools to analyze, visualize, or optimize models in MBSE, it is often tedious and error-prone to manually coordinate the execution of these tools and to retain their respective input and output data for later…
Computed Tomography (CT) image guidance enables accurate and safe minimally invasive treatment of diseases, including cancer and chronic pain, with needle-like tools via a percutaneous approach. The physician incrementally inserts and…
Stress, or pressure, is a central quantity in engineering and remains vital in molecular modelling. However, the commonly used virial stress tensor is invalid for an inhomogeneous fluid, which is essential in fluid dynamics and…
Droplets are the core functional units in microfluidic technologies that aim to integrate computation and reaction on a single platform. Achieving directed transport and control of these droplets typically demands elaborate substrate…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
To reduce the carbon footprint of computing and stabilize electricity grids, there is an increasing focus on approaches that align the power usage of IT infrastructure with the availability of clean energy. Unfortunately, research on…
NOMAD CAMELS (short: CAMELS) is a configurable, open-source measurement software that records fully self-describing experimental data. It has its origins in the field of experimental physics where a wide variety of measurement instruments…
To cope with the unprecedented surge in demand for data computing for the applications, the promising concept of multi-access edge computing (MEC) has been proposed to enable the network edges to provide closer data processing for mobile…
This paper presents a new C++ framework, DELPHES, performing a fast multipurpose detector response simulation. The simulation includes a tracking system, embedded into a magnetic field, calorimeters and a muon system, and possible very…
This paper introduces ChemGen, a software package that uses code generation to integrate multispecies thermodynamics and chemical kinetics into C+-based computational physics codes. ChemGen aims to make chemical kinetics more accessible in…
MCViNE (Monte-Carlo VIrtual Neutron Experiment) is a versatile Monte Carlo (MC) neutron ray-tracing program that provides researchers with tools for performing computer modeling and simulations that mirror real neutron scattering…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
We present simulations of star forming filaments incorporating - to our knowledge - the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates.…
Non-linear wave-driven processes in plasmas are normally described by either a monochromatic pump wave that couples to other monochromatic waves, or as a random phase wave coupling to other random phase waves. An alternative approach…
Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…
We present a software framework called CARAVAN, which was developed for comprehensive simulations on massive parallel computers. The framework runs user-developed simulators with various input parameters in parallel without requiring the…
Simulating chemical reaction networks is often computationally demanding, in particular due to stiffness. We propose a novel simulation scheme where long runs are not simulated as a whole but assembled from shorter precomputed segments of…
Motivation: Complex computational pipelines are becoming a staple of modern scientific research. Often these pipelines are resource intensive and require days of computing time. In such cases, it makes sense to run them over distributed…
Simulations of hadronic and nuclear interactions are essential in both collider and astroparticle physics. The Chromo package provides a unified Python interface to multiple widely used hadronic event generators, including EPOS, DPMJet,…