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Thanks to the computational power of modern cluster machines, numerical simulations can provide, with an unprecedented level of details, new insights into fluid mechanics. However, taking full advantage of this hardware remains challenging…

Hydrodynamical simulations are increasingly able to accurately model physical systems on stellar, galactic, and cosmological scales, however, the utility of these simulations is often limited by our ability to directly compare them with the…

High-fidelity computational fluid dynamics (CFD) is widely used for thermal-fluid design, but repeated CFD solves remain expensive for design optimization, uncertainty analysis, and digital-twin workflows. Recently, our team has…

Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome,…

Fluid simulation is an important research topic in computer graphics (CG) and animation in video games. Traditional methods based on Navier-Stokes equations are computationally expensive. In this paper, we treat fluid motion as point cloud…

Process mining, i.e., a sub-field of data science focusing on the analysis of event data generated during the execution of (business) processes, has seen a tremendous change over the past two decades. Starting off in the early 2000's, with…

Despite decades of advancements, the simulation of fluids remains one of the most challenging areas of in scientific computing. Supported by the necessity of gradient information in deep learning, differentiable simulators have emerged as…

We have developed an open-source software package (SedSimple) for stratigraphic forward modeling. It is aimed for use in research and education. The package uses ASCII files for input and output to facilitate understanding, debugging and…

The modeling of multi-scale and multi-physics complex systems typically involves the use of scientific software that can optimally leverage extreme scale computing. Despite major developments in recent years, these simulations continue to…

In the present chapter we focus on the fundamentals of non-grid-conforming numerical approaches to simulating particulate flows, implementation issues and grid convergence vs. available reference data. The main idea is to avoid adapting the…

We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…

This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…

FMRI data are noisy, complicated to acquire, and typically go through many steps of processing before they are used in a study or clinical practice. Being able to visualize and understand the data from the start through the completion of…

We present our approach to making direct numerical simulations of turbulence with applications in sustainable shipping. We use modern Fortran and the spectral element method to leverage and scale on supercomputers powered by the Nvidia A100…

Recent advances in (scanning) transmission electron microscopy have enabled routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for…

Fluid flows are omnipresent in nature and engineering disciplines. The reliable computation of fluids has been a long-lasting challenge due to nonlinear interactions over multiple spatio-temporal scales. The compressible Navier-Stokes…

The applications and impact of high fidelity simulation of fluid flows are far-reaching. They include settling some long-standing and fundamental questions in turbulence. However, the computational resources required for such efforts are…

We present a direct numerical simulation method for investigating the dynamics of dispersed particles in a compressible solvent fluid. The validity of the simulation is examined by calculating the velocity relaxation of an impulsively…

Numerical simulations of Einstein's field equations provide unique insights into the physics of compact objects moving at relativistic speeds, and which are driven by strong gravitational interactions. Numerical relativity has played a key…

The cost of combustion simulations is often dominated by the evaluation of net production rates of chemical species and mixture thermodynamics (thermochemistry). Execution on computing accelerators (XPUs) like graphic processing units…