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Numerical simulations of contaminant dispersion, as after a gas leakage incident on a chemical plant, can provide valuable insights for both emergency response and preparedness. Simulation approaches combine incompressible Navier-Stokes…
The paradigm of reservoir computing exploits the nonlinear dynamics of a physical reservoir to perform complex time-series processing tasks such as speech recognition and forecasting. Unlike other machine-learning approaches, reservoir…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
Numerical simulations of complex multiphysics systems, such as char combustion considered herein, yield numerous state variables that inherently exhibit physical constraints. This paper presents a new approach to augment Operator Inference…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Data compression is a critical technology for large-scale plasma simulations. Storing complete particle information requires Terabyte-scale data storage, and analysis requires ad-hoc scalable post-processing tools. We propose a…
Residual entropy, which reflects the degrees of freedom in a system at absolute zero temperature, is crucial for understanding quantum and classical ground states. Despite its key role in explaining low-temperature phenomena and ground…
The amount of data generated by numerical simulations in various scientific domains such as molecular dynamics, climate modeling, biology, or astrophysics, led to a fundamental redesign of application workflows. The throughput and the…
Warm dense matter (WDM) is an active field of research, with applications ranging from astrophysics to inertial confinement fusion. Ionization degree and continuum lowering are important quantities to understand how materials behave under…
In-memory computing (IMC) offloads parts of the computations to memory to fulfill the performance and energy demands of applications such as neuromorphic computing, machine learning, and image processing. Fortunately, the main features that…
As computer simulations continue to grow in size and complexity, they present a particularly challenging class of big data problems. Many application areas are moving toward exascale computing systems, systems that perform $10^{18}$ FLOPS…
We present a family of multi-stage preconditioners for coupled thermal-compositional-reactive reservoir simulation problems. The most common preconditioner used in industrial practice, the Constrained Pressure Residual (CPR) method, was…
Particle-in-cell (PIC) plasma simulations are a productive and valued tool for the study of nonlinear plasma phenomena, yet there are basic questions about the simulation methods themselves that remain unanswered. Here we study one such…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
In the present paper we propose a reduced temperature non-equilibrium model for simulating multicomponent flows with inter-phase heat transfer, diffusion processes (including the viscosity and the heat conduction) and external energy…
Principal Component Analysis (PCA) is a dimensionality reduction technique widely used to reduce the computational cost associated with numerical simulations of combustion phenomena. However, PCA, which transforms the thermo-chemical state…
In this paper we describe a numerical algorithm for integrating the multicomponent, reacting, compressible Navier-Stokes equations, targeted for direct numerical simulation of combustion phenomena. The algorithm addresses two shortcomings…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
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…