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The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
Dynamics of inelastic gases are studied within the framework of random collision processes. The corresponding Boltzmann equation with uniform collision rates is solved analytically for gases, impurities, and mixtures. Generally, the energy…
In the current study, the influence of turbulent mixing and local reaction rates on deflagration to detonation transition (DDT) was investigated using a state-of-the-art large eddy simulation (LES) strategy. Specifically, detonation…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
Nonthermal velocity distributions with much greater tails than the Maxwellian have been observed for radical atoms in plasmas for a long time. Historically, such velocity distributions have been modeled by a two-temperature Maxwell…
The pressure-volume-temperature equation of state of the intermetallic compound NiAl was calculated theoretically, and compared with experimental measurements. Electron ground states were calculated for NiAl in the CsCl structure, using…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
Driven by the Beam Energy Scan (BES) program at the RHIC, researches and discussions on the QCD phase diagram have flourished recently. In order to provide a reference from microscopic transport models, we performed a systematic analysis,…
This article is aimed at the investigation of some properties of the Weibull cumulative exposure model on multiple-step step-stress accelerated life test data. Although the model includes a probabilistic idea of Miner's rule in order to…
We study the formation of high energy tails in a one-dimensional kinetic model for granular gases, the so-called Inelastic Maxwell Model. We introduce a time- discretized version of the stochastic process, and show that continuous time…
In order to verify and validate the newly developed thermoelectron equation of state (EOS) model that is based on the Wu-Jing (W-J) EOS, calculations of shock compression behavior have been made on five different porous metals-iron, copper,…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Nanostructured solid boron-hydrogen compounds have been suggested as target and fuel for laser fusion, offering improved laser-plasma coupling, avoiding cryogenic fuel handling and fuel pre-compression and ultimately allowing a transit from…
Large eddy simulation of propane/air jet flame in the wrinkled flamelets regime of the Borghi diagram is used to assess the performance of a recently developed consumption speed correction model in premixed combustion. The combustion is…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
An unprecedented increase of kinetic energy of laser accelerated heavy ions is demonstrated. Ultra thin gold foils have been irradiated by an ultra short laser pulse at an intensity of $6\times 10^{19}$ W/cm$^{2}$. Highly charged gold ions…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…