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Simulating reactive dissolution of solid minerals in porous media has many subsurface applications, including carbon capture and storage (CCS), geothermal systems and oil & gas recovery. As traditional direct numerical simulators are…
Ordinary differential equation models are nowadays widely used for the mechanistic description of biological processes and their temporal evolution. These models typically have many unknown and non-measurable parameters, which have to be…
The reaction-diffusion master equation (RDME) is commonly used to model processes where both the spatial and stochastic nature of chemical reactions need to be considered. We show that the RDME in many cases is inconsistent with a…
Understanding and predicting the performance of big data applications running in the cloud or on-premises could help minimise the overall cost of operations and provide opportunities in efforts to identify performance bottlenecks. The…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
Accurate temperature measurements are essential for the proper monitoring and control of industrial furnaces. However, measurement uncertainty is a risk for such a critical parameter. Certain instrumental and environmental errors must be…
The reaction-coordinate mapping is a useful technique to study complex quantum dissipative dynamics into structured environments. In essence, it aims to mimic the original problem by means of an 'augmented system', which includes a suitably…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it…
The flamelet approach offers a viable framework for combustion modeling of homogeneous charge compression ignition (HCCI) engines under stratified mixture conditions. Scalar dissipation rate acts as a key parameter in flamelet-based…
Divertor plasma detachment is likely needed for the function of magnetically confined nuclear fusion. It greatly reduces the particle and heat flux incident on a target, and thus reduces the sputtering and heat loading on the target. It is…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
Corporate carbon emissions data is disclosed by approximately 65% of large and mid-sized companies globally, despite being a key indicator of corporate climate performance. With investors increasingly looking to integrate climate risk into…
Molecular simulations can provide microscopic insight into the physical and chemical driving forces of complex molecular processes. Despite continued advancement of simulation methodology, model errors may lead to inconsistencies between…
A common approach to model complex chemistry in numerical simulations is via post-processing of existing magneto-hydrodynamic simulations, relying on computing the evolution of chemistry over the dynamic history of a subset of particles…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
Enzyme-catalysed reactions involve two distinct timescales. There is a short timescale on which enzymes bind to substrate molecules to produce bound complexes, and a comparatively long timescale on which the complex is transformed into a…