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We present a compositional compressible two-phase, liquid and gas, flow model for numerical simulations of hydrogen migration in deep geological radioactive waste repository. This model includes capillary effects and the gas diffusivity.…
We present a new dust extension to the Monte Carlo radiative transfer code crash, which enables it to simulate the propagation of ionizing radiation through mixtures of gas and dust. The new code is applied to study the impact of dust…
Prediction of particle radiative heat transfer flux is an important task in the large discrete granular systems, such as pebble bed in power plants and industrial fluidized beds. For particle motion and packing, discrete element method…
Classical simulation of quantum computers is an irreplaceable step in the design of quantum algorithms. Exponential simulation costs demand the use of high-performance computing techniques, and in particular distribution, whereby the…
This paper presents RDCSim, an interactive simulator for reaction--diffusion chemistry (RDC) research, being developed as part of an ongoing project studying how humans interact with unconventional computing systems. While much research…
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
Data fusion is an essential task in various domains, enabling the integration of multi-source information to enhance data quality and insights. One key application is in satellite remote sensing, where fusing multi-sensor observations can…
Recent advancements in detector technology have significantly increased the size and complexity of experimental data, and high-performance computing (HPC) provides a path towards more efficient and timely data processing. However, movement…
The spread of PM2.5 pollutants that endanger health is difficult to predict because it involves many atmospheric variables. These micron particles can spread rapidly from their source to residential areas, increasing the risk of respiratory…
Cosmic dust is present in many astrophysical objects, and recent observations across the electromagnetic spectrum show that the dust distribution is often strongly three-dimensional (3D). Dust grains are effective in absorbing and…
Data management is a critical component of modern experimental workflows. As data generation rates increase, transferring data from acquisition servers to processing servers via conventional file-based methods is becoming increasingly…
The interaction of supercritical turbulent flows with granular sediment beds is challenging to study both experimentally and numerically; this challenging task has hampered the advances in understanding antidunes, the most characteristic…
We discuss the simulation of a complex dynamical system, the so-called quantum sawtooth map model, on a quantum computer. We show that a quantum computer can be used to efficiently extract relevant physical information for this model. It is…
The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and…
Thanks to the latest advancements in wavefront shaping, optical methods have proven crucial to achieve imaging and control light in multiply scattering media, like biological tissues. However, the stability times of living biological…
In this thesis are presented analytical results and numerical simulations concerning resonant processes in a frozen gas. This work was begun with the intent of modeling experiments involving energy transfer due to dipole-dipole interactions…
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…
Spectra of the nearly edge-on protoplanetary disks observed with the JWST have shown ice absorption bands of varying optical depths and peculiar profiles, challenging radiative transfer modelling and our understanding of dust and ice in…