Related papers: Modelling and Simulation of Heterogeneous Reaction…
Solving decision problems in complex, stochastic environments is often achieved by estimating the expected outcome of decisions via Monte Carlo sampling. However, sampling may overlook rare, but important events, which can severely impact…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Reconstruction of one-dimensional kinematic distributions from calculations based on high-dimensional Monte-Carlo integration is a standard problem in high-energy physics. Traditionally, this is done by collecting randomly-generated events…
In the study of phase transitions a very few models are accessible to exact solution. In the most cases analytical simplifications have to be done or some numerical technique has to be used to get insight about their critical properties.…
Using a distinguishable-particle lattice model based on void-induced dynamics, we successfully reproduce the well-known linear relation between heat capacity and temperature at very low temperatures. The heat capacity is dominated by…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
We present a versatile open-source pipeline for simulating inhomogeneous reaction-diffusion processes in highly resolved, image-based geometries of porous media with reactive boundaries. Resolving realistic pore-scale geometries in…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
We perform kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts with an algorithm that is tractable even at low undercooling. The configuration of the non-crystallized chains under flow is computed with a recent…
We present a generalized kinetic model for gas-solid heterogeneous reactions taking place at the interface between two phases. The model studies the reaction kinetics by taking into account the reactions at the interface, as well as the…
Stochastic modeling of reaction networks is a framework used to describe the time evolution of many natural and artificial systems, including, biochemical reactive systems at the molecular level, viral kinetics, the spread of epidemic…
In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…
A new hybrid approach to air shower simulations is described. At highest energies, each particle is followed individually using the traditional Monte Carlo method; this initializes a system of cascade equations which are applicable for…
The accurate simulation of additional interactions at the ATLAS experiment for the analysis of proton-proton collisions delivered by the Large Hadron Collider presents a significant challenge to the computing resources. During the LHC Run…
Particle-in-cell with Monte Carlo collisions (PIC/MCC) is a fully kinetic, particle based numerical simulation method with increasing popularity in the field of low temperature gas discharge physics. Already in its simplest form…
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10 reactions, a solid catalyst is used. Here hydrogen…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…