Related papers: Estimating Energy Release in Metallized Composite …
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
A theoretical analysis is developed to investigate the effects of gas expansion due to heat release on unsteady diffusion flames evolving in a pipe flow in which the mixing of reactants is controlled by Taylor's dispersion processes thereby…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
Several modern technologies for energy storage and conversion are based on the screening of electric charge on the surface of porous electrodes by ions in an adjacent electrolyte. This so-called electric double layer (EDL) exhibits an…
Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…
We are interested in a reduced model for corrosion of iron, in which ferric cations and electrons evolve in a fixed oxide layer subject to a self-consistent electrostatic potential. Reactions at the boundaries are modeled thanks to…
We present a new approach to understand the landscape of supernova explosion energies, ejected nickel masses, and neutron star birth masses. In contrast to other recent parametric approaches, our model predicts the properties of…
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…
The present work aims to investigate the complex phenomena occurring during high-pressure/high-temperature fuel injection of the Engine Combustion Network (ECN) Spray-A case. While commonly in the literature transcritical mixing cases are…
Finite element analysis has been used successfully to estimate the effective properties of many types of composites. The prediction of effective elastic moduli of polymer-bonded explosives provides a new challenge. These particulate…
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach -- based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a…
The Multi-Mode Model (MMM) for turbulent transport was applied to a large set of well-analyzed discharges from the National Spherical Torus Experiment (NSTX) in order to evaluate its sensitivities to a wide range of plasma conditions. MMM…
The acceleration of electrons in 3C 279 is investigated through analyzing the injected electron energy distribution (EED) in a time-dependent synchrotron self-Compton + external Compton emission model. In this model, it is assumed that…
We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of…
We discuss conditions for the enhancement of fusion reactivities arising from different choices of energy distribution functions for the reactants. The key element for potential gains in fusion reactivity is identified in the functional…
The Axelrod approximation is widely used in astrophysical modelling codes to evaluate electron-impact excitation effective collision strengths for forbidden transitions. Approximate methods such as this are a necessity for many heavy…
There have been many experimental investigations into the ability of electric fields to enhance combustion by acting upon ion species present in flames [1]. In this work, we examine this phenomenon using a one-dimensional model of a lean…
The functional form of Coulomb interactions in the transition metal dichalcogenides and other van der Waals solids is critical to many of their unique properties, e.g. strongly-correlated electron states, superconductivity and emergent…
We study the time-dependent fluorescence of an initially hot, multi-level, single atomic ion trapped in a radio-frequency Paul trap during Doppler cooling. We have developed an analytical model that describes the fluorescence dynamics…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…