Related papers: Implementing the Independent Reaction Time method …
We have designed an improved algorithm that enables us to simulate the chemistry of cold dense interstellar clouds with a full gas-grain reaction network. The chemistry is treated by a unified microscopic-macroscopic Monte Carlo approach…
The ability to directly measure radiative-association rate coefficients for reactions between ions and neutral molecules has long challenged chemical physics laboratories, yet radiative association is one of the most important processes…
We discuss a novel use of the Geant4 simulation toolkit to model molecular transport in a vacuum environment, in the molecular flow regime. The Geant4 toolkit was originally developed by the high energy physics community to simulate the…
Treatment planning in ion beam therapy requires accurate knowledge of the relative stopping power (RSP) distribution within the patient. Currently, RSP maps are obtained via conventional x-ray computed tomography (CT) by converting the…
Current Lagrangian (particle-tracking) algorithms used to simulate diffusion-reaction equations must employ a certain number of particles to properly emulate the system dynamics---particularly for imperfectly-mixed systems. The number of…
The exact and phaseless variants of Auxiliary-Field Quantum Monte Carlo (AFQMC) have been shown to be capable of producing accurate ground-state energies for a wide variety of systems including those which exhibit substantial electron…
A Geant4 simulation code was developed to perform realistic simulations of the RIBRAS facility. A second order expansion of a finite solenoid field was included to describe the beam optics with a good precision. A systematic study of coil…
Collider experiments, such as those at the Large Hadron Collider, use the Geant4 toolkit to simulate particle-detector interactions with high accuracy. However, these experiments increasingly require larger amounts of simulated data,…
Morphogenesis is central to biology but remains largely unexplored in chemistry. Reaction-diffusion (RD) mechanisms are, however, essential to understand how shape emerges in the living world. While numerical methods confirm the incredible…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…
Numerical radiation-hydrodynamics (RHD) for non-relativistic flows is a challenging problem because it encompasses processes acting over a very broad range of timescales, and where the relative importance of these processes often varies by…
A Geant4 based simulation platform of the Holland Proton Therapy Centre (HollandPTC, Netherlands) R&D beamline (G4HPTC-R&D) was developed to enable the planning, optimisation and advanced dosimetry for radiobiological studies. It…
This work considers the method of uniformisation for continuous-time Markov chains in the context of chemical reaction networks. Previous work in the literature has shown that uniformisation can be beneficial in the context of…
An air cargo inspection system combining two nuclear reaction based techniques, namely Fast-Neutron Resonance Radiography and Dual-Discrete-Energy Gamma Radiography is currently being developed. This system is expected to allow detection of…
For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…
A spatio-temporal evolution of chemicals appearing in a reversible enzyme reaction and modelled by a four component reaction-diffusion system with the reaction terms obtained by the law of mass action is considered. The large time behaviour…
We present a new continuous time solver for quantum impurity models such as those relevant to dynamical mean field theory. It is based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter.…
Modeling the response of gamma detectors has long been a challenge within the nuclear community. Significant research has been conducted to digitally replicate instruments that can cost over $100,000 and are difficult to operate outside a…
Reaction-Diffusion (RD) systems provide a computational framework that governs many pattern formation processes in nature. Current RD system design practices boil down to trial-and-error parameter search. We propose a differentiable…