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The call for efficient computer architectures has introduced a variety of application-specific compute engines to the heterogeneous computing landscape. One particular engine, the analog mesh computer, has been well received due to its…
Understanding the nonlinear dynamics of coupled scalar fields often necessitates simulations on a 3D mesh. These simulations can be computationally expensive if a large scale separation is involved. A common solution is adaptive mesh…
As supercomputers advance towards exascale capabilities, computational intensity increases significantly, and the volume of data requiring storage and transmission experiences exponential growth. Adaptive Mesh Refinement (AMR) has emerged…
We describe the CRASH (Center for Radiative Shock Hydrodynamics) code, a block adaptive mesh code for multi-material radiation hydrodynamics. The implementation solves the radiation diffusion model with the gray or multigroup method and…
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…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
We present a new comprehensive model of the physics of galaxy formation designed for large-scale hydrodynamical simulations of structure formation using the moving mesh code AREPO. Our model includes primordial and metal line cooling with…
The numerical simulation of structural mechanics applications via finite elements usually requires the solution of large-size and ill-conditioned linear systems, especially when accurate results are sought for derived variables interpolated…
We present a novel, generalised formulation to treat coupled structural integrity problems by combining phase field and multi-physics modelling. The approach exploits the versatility of the heat transfer equation and is therefore well…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
The multi-resolution method, e.g., the Adaptive Particle Refinement (APR) method, has been developed to increase the local particle resolution and therefore the solution quality within a pre-defined refinement zone instead of using a…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
We introduce the asprilo [1] framework to facilitate experimental studies of approaches addressing complex dynamic applications. For this purpose, we have chosen the domain of robotic intra-logistics. This domain is not only highly relevant…
Loco-manipulation, physical interaction of various objects that is concurrently coordinated with locomotion, remains a major challenge for legged robots due to the need for both precise end-effector control and robustness to unmodeled…
Learning to Optimize (L2O) approaches, including algorithm unrolling, plug-and-play methods, and hyperparameter learning, have garnered significant attention and have been successfully applied to the Alternating Direction Method of…
Adaptive mesh refinement (AMR) is often used when solving time-dependent partial differential equations using numerical methods. It enables time-varying regions of much higher resolution, which can be used to track discontinuities in the…
AlfaMC is a Monte Carlo simulation code for the transport of alpha particles. The code is based on the Continuous Slowing Down Approximation and uses the NIST/ASTAR stopping-power database. The code uses a powerful geometrical package…
The problem of the resolution of turbulent flows in adaptive mesh refinement (AMR) simulations is investigated by means of 3D hydrodynamical simulations in an idealised setup, representing a moving subcluster during a merger event. AMR…