Related papers: Estimating Energy Release in Metallized Composite …
We study a system of semilinear hyperbolic equations passively advected by smooth white noise in time random velocity fields. Such a system arises in modeling non-premixed isothermal turbulent flames under single-step kinetics of fuel and…
The prediction of the effective elastic properties of polymer bonded explosives using direct numerical simulations is computationally expensive because of the high volume fraction of particles in these particulate composites ($\sim$0.90)…
An ion held in a radiofrequency trap interacting with a uniform buffer gas of neutral atoms develops a steady-state energy distribution characterised by a power-law tail at high energies instead of the exponential decay characteristic of…
We consider a linearly elastic composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions modeling the morphology of heterogeneous solid propellants (HSP).…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…
The modern means of controlled irradiation by femtosecond lasers or swift heavy ion beams can transiently produce such energy densities in samples that reach collective electronic excitation levels of the warm dense matter state where the…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
The electron assisted low energy $dd$ reactions in deuterized metals are investigated. It is shown that if a metal is irradiated with slow, free deuterons then the $e+d+d\rightarrow e^{\prime }+p+t$ and $e+d+d\rightarrow e^{\prime }+n+$…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure…
Alternative approach for description of the non-equilibrium phenomena arising in solids at a severe external loading is analyzed. The approach is based on the new form of kinetic equations in terms of the internal and modified free energy.…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
Liquid ammonia combustion can be enhanced by co-firing with small molecular fuels such as methane, and liquid ammonia will undergo flash evaporation due to its relatively low saturation pressure. These characteristics, involving the…
\textit{This study focuses on combustion and evaporation of an isolated freely deforming fuel droplet under convective flow. The droplet shape is modified by varying Weber number at moderate Reynolds numbers. A simplified chemical reaction…
The search for highly efficient and low-cost catalysts is one of the main driving forces in catalytic chemistry. Current strategies for the catalyst design focus on increasing the number and activity of local catalytic sites, such as the…
Based on the two-flavor NJL model with Tsallis non-extensive statistics, this work explores the QCD phase structure and thermodynamic properties under strong magnetic fields and chiral imbalance. The Tsallis parameter $q$ captures…
By separating the effect of substituents from chemical process variables, such as reaction mechanism, solvent, or temperature, the Hammett equation enables control of chemical reactivity throughout chemical space. We used global regression…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
Presented is a semi-analytic model of magnetized liner inertial fusion (MagLIF). This model accounts for several key aspects of MagLIF, including: (1) preheat of the fuel (optionally via laser absorption); (2) pulsed-power-driven liner…