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This paper presents a load balancing strategy for reaction rate evaluation and chemistry integration in reacting flow simulations. The large disparity in scales during combustion introduces stiffness in the numerical integration of the PDEs…
The Fission Matrix method is used to perform fast and still accurate neutronics simulations. It relies on precalculated databases obtained through a Monte Carlo simulation. To represent every state of the reactor, multiple databases are…
Monte-Carlo nuclear reaction and transport codes are widely used to devise accelerator-based nuclear physics experiments; at the same time, many experiments are performed to validate the Monte-Carlo codes, which can be used for the design…
Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…
An error analysis is presented for explicit partitioned Runge-Kutta methods and multirate methods applied to conservation laws. The interfaces, across which different methods or time steps are used, lead to order reduction of the schemes.…
In recent years a number of authors have introduced methods to model the effects of radiation pressure feedback on flows of interstellar and intergalactic gas, and have posited that the forces exerted by stars' radiation output represents…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
We present a technique for estimating the number of future neutrinoless double-beta decay results using several distinct nuclei to optimize the physics reach of upcoming experiments. We use presently available matrix element calculations…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
In modelling sediment compaction and mineral reactions, the rheological behaviour of sediments is typically considered as poroelastic or purely viscous. In fact, compaction due to pressure solution and mechanical processes in porous media…
Subsurface fluid flow and solute transport are pivotal in addressing pressing energy, environmental, and societal challenges, such as geological CO2 storage. Basaltic rocks have gained prominence as suitable geological substrates for…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
The quantification of surface area between mineral and reactive fluid is essential in environmental applications of reactive transport modelling. This quantity evolves with microstructures and is difficult to predict because the mechanisms…
Rate-equation models are a widely-used and inexpensive tool for the simulation of interstellar chemistry under a range of physical conditions. However, their application to grain-surface chemical systems necessitates a number of simplifying…
We propose a numerical technique for parameter inference in Markov models of biological processes. Based on time-series data of a process we estimate the kinetic rate constants by maximizing the likelihood of the data. The computation of…
The temporal analysis of products reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical features including the residence time distribution, kinetic coefficients, number of active…
In this work, we review and analyze both the theoretical and numerical aspects of strongly and weakly coupled thermoelastic systems. By employing spectral analysis techniques and establishing uniform resolvent estimates, we derive uniform…
Benchmarking is generally accepted as an important element in demonstrating the correctness of computer simulations. In the modern sense, a benchmark is a computer simulation result that has evidence of correctness, is accompanied by…
We present here a methodology, using holographic interferometry, enabling to measure the pure surface reaction rate constant of the dissolution of a mineral in water, unambiguously free from the influence of mass transport. We use that…