相关论文: Implementing the Independent Reaction Time method …
Advances in data collection are producing growing volumes of temporal count observations, making adapted modeling increasingly necessary. In this work, we introduce a generative framework for independent component analysis of temporal count…
In the field of nuclear reactor physics, transient phenomena are usually studied using deterministic or hybrids methods. These methods require many approximations, such as: geometry, time and energy discretizations, material homogenization…
Targeted Radionuclide Therapy (TRT) is a well-established technique for cancer treatment. In this approach, radionuclides are bound to specific drugs that selectively transport them to the tumor site. Within the ISOLPHARM project, a…
Stochastic reaction-diffusion models are employed to represent many complex physical, biological, societal, and ecological systems. The macroscopic reaction rates describing the large-scale kinetics in such systems are effective,…
We present a new efficient method for Monte Carlo simulations of diffusion-reaction processes. First introduced by us in [Phys. Rev. Lett., 97:230602, 2006], the new algorithm skips the traditional small diffusion hops and propagates the…
We analyze the efficiency of different methods for the calculation of reaction rates in the case of two simple analytical benchmark systems. Two classes of methods are considered: the first are based on the free energy calculation along a…
Several different methods exist for efficient approximation of paths in multiscale stochastic chemical systems. Another approach is to use bursts of stochastic simulation to estimate the parameters of a stochastic differential equation…
A detailed description and validation of a recently developed integration scheme is here reported for one- and two-dimensional reaction-diffusion models. As paradigmatic examples of this class of partial differential equations the complex…
This study presents a Monte Carlo simulation tool for modeling the transportation processes of thermal electrons in noble liquids, specifically focusing on liquid argon and liquid xenon. The study aims to elucidate the microscopical…
We provide an overview of Monte Carlo algorithms based on Markovian stochastic dynamics of interacting and reacting many-particle systems not in thermal equilibrium. These agent-based simulations are an effective way of introducing students…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
A trapped ion immersed in a neutral bath shows long-lived atom-ion complexes that significantly alter its chemical properties, and, thus the ion stability. In this work, we present a general study of trapped ion-atom scattering with the ion…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
We study an autocatalytic reaction-diffusion scheme, the Gray-Scott model, when the mixing processes do not homogenize the reactants. Starting from the master equation, we derive the resulting coupled, nonlinear, stochastic partial…
Simulations of particle showers in calorimeters are computationally time-consuming, as they have to reproduce both energy depositions and their considerable fluctuations. A new approach to ultra-fast simulations are generative models where…
Inverse rendering methods have achieved remarkable performance in reconstructing high-fidelity 3D objects with disentangled geometries, materials, and environmental light. However, they still face huge challenges in reflective surface…
Recent AI research plots a promising future of automatic chemical reactions within the chemistry society. This study proposes Chemist-X, a comprehensive AI agent that automates the reaction condition optimization (RCO) task in chemical…
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based…
Accurate simulation of physical processes is crucial for the success of modern particle physics. However, simulating the development and interaction of particle showers with calorimeter detectors is a time consuming process and drives the…
Chronoamperometry (CA) is a fundamental electrochemical technique used for quantifying redox-active species. However, in room-temperature ionic liquids (RTILs), the high viscosity and slow mass transport often lead to extended measurement…