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Charged particle transport is an important energy transport mode in the combustion process of inertial confinement fusion plasma. On the one hand, charged particles inside the hot spot have a strong non-equilibrium effect, so it is…

In this work, the Navier-Stokes (NS) solver is combined with the Direct simulation Monte Carlo (DSMC) solver in a direct way, under the wave-particle formulation [J. Comput. Phys. 401, 108977 (2020)]. Different from the classical domain…

Optimizing or sampling complex cost functions of combinatorial optimization problems is a longstanding challenge across disciplines and applications. When employing family of conventional algorithms based on Markov Chain Monte Carlo (MCMC)…

The present work is related to the study of the nitrogen gas flow through diverging micro and nano-channels. The direct simulation Monte-Carlo (DSMC) method has been used to study the flow. The Simplified Bernoulli Trials (SBT) collision…

In this paper, we suggest a novel sampling method for Monte Carlo molecular simulations. In order to perform efficient sampling of molecular systems, it is advantageous to avoid extremely high energy configurations while also retaining the…

We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…

Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…

Reactive flows for rarefied gas mixtures involve a multi-scale transport characterized by particle collisions and free streaming, and non-equilibrium physics containing multi-species interactions, and chemical non-equilibrium. These flows…

Efficient sampling from high-dimensional distributions is a challenging issue which is encountered in many large data recovery problems involving Markov chain Monte Carlo schemes. In this context, sampling using Hamiltonian dynamics is one…

In the present work, we present a novel numerical algorithm to couple the Direct Simulation Monte Carlo method (DSMC) for the solution of the Boltzmann equation with a finite volume like method for the solution of the Euler equations.…

We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…

Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…

The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…

Large-scale plasma simulations are critical for designing and developing next-generation fusion energy devices and modeling industrial plasmas. BIT1 is a massively parallel Particle-in-Cell code designed for specifically studying plasma…

An efficient method for the simulation of strained heteroepitaxial growth with intermixing using kinetic Monte Carlo is presented. The model used is based on a solid-on-solid bond counting formulation in which elastic effects are…

This work presents a vibrational and electronic state-to-state model for nitrogen plasma implemented within a multi-physics modular computational framework to study non-equilibrium effects in inductively coupled plasma (ICP) discharges.…

Designing large-scale geological carbon capture and storage projects and ensuring safe long-term CO2 containment - as a climate change mitigation strategy - requires fast and accurate numerical simulations. These simulations involve solving…

Gas flow and heat transfer in confined geometries at micro and nano scales differ considerably from those at macro-scales, mainly due to nonequilibrium effects such as velocity slip and temperature jump. The nonequilibrium effects enhance…

We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…

We extended the multilevel Monte of Carlo (MLMC) approach to simulation of groundwater flow in porous media by incorporating direct measurements of medium properties. Numerical simulations of Waste Isolation Pilot Plant (WIPP) repository in…