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We present a study of numerical behavior of a thickened flame used in Flame Capturing (FC, Khokhlov (1995)) for tracking thin unresolved physical flames in deflagration simulations. We develop a steady-state procedure for calibrating the…
Observational data collected during experiments, such as the planned Fire and Smoke Model Evaluation Experiment (FASMEE), are critical for progressing and transitioning coupled fire-atmosphere models like WRF-SFIRE and WRF-SFIRE-CHEM into…
An overall reduction factor (ORF) is introduced for studying the quenching of single particle strengths through nucleon transfer reactions. The ORF includes contributions of all the probed bound states of the residual nucleus in a transfer…
To effectively simulate the combustion of hydrocarbon-fueled supersonic engines, such as rocket-based combined cycle (RBCC) engines, a detailed mechanism for chemistry is usually required but computationally prohibitive. In order to…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
Alternative synthetic fuels can be produced by renewable energy sources and represent a potential route for solving long-term energy storage. Among them, oxygenated fuels have the advantage of significantly reducing pollutant emissions and…
The particle-in-cell MCC code NAM-ECRIS is used to simulate the ECRIS plasma sustained in a mixture of Kr with O2, N2, Ar, Ne and He. The model assumes that ions are electrostatically confined in ECR zone by a dip in the plasma potential.…
Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through variations in pulse intensity, delay, or temperature. Selecting additional TAP…
A procedure is presented to estimate the diffusion coefficient of a uniform patch of argon gas in a uniform background of helium gas. Molecular Dynamics (MD) simulations of the two gases interacting through the Lennard-Jones potential are…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
This article aims to numerically investigate the combustion phenomenon of coaxial gaseous CH4 LOx at supercritical pressures. The choice of turbulence model, real gas model, and chemical kinetics model are the critical parameters in…
A two-parametric fractional statistics is proposed, which can be used to model a weakly-interacting Bose-system. It is shown that the parameters of the introduced weakly nonadditive Polychronakos statistics can be linked to effects of…
The shift in chemical equilibria due to isotope substitution is often exploited to gain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using…
Liquid transportation fuels require costly and time-consuming tests to characterize metrics, such as Research Octane Number (RON) for gasoline. If fuel sale restrictions requiring use of standard Cooperative Fuel Research testing procedures…
This work examines the physical consistency of the conventional Flamelet Progress Variable (FPV) model for diffusion flame simulations and and introduces a new compressible flamelet formulation that employs the turbulent kinetic energy…