Flameless combustion represents a very appealing combustion technology due to its potential of coupling very high combustion efficiency with low NOx combustion emissions. However, due to its young character, the numerical modeling of flameless combustion is still characterized by open research questions, in particular related to the choice of the combustion model and of the kinetic mechanism. I...

The present study discuss controlling mechanisms of air-blast atomization and the prospect of external triggering for enhancing atomization quality of a planar liquid sheet. The investigation builds on previous experimental evidence provided by flow visualization of 2-D liquid sheets formed between two co-flowing air streams at variable velocities, and is particularly aimed to improve our under...

In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...

Lithium and copper are distributed equally between cells and serum. However, red cells contain more magnesium, zinc, and iron than does serum. To assure analytical accuracy, hemolysis should be avoided. Also, cells and sera must be separated shortly after sample collection. Since aqueous solutions leach magnesium from glass containers, materials and reagents meant for magnesium analysis should ...

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol...

The sensitivity of graphite furnace atomic absorption spectrometry (GFAAS) to arsenobetaine (AB) was 1.3-times higher than to inorganic As. In order to understand the mechanism underlying this observation, the atomization processes for both chemical species were investigated in terms of the enthalpy change (DeltaH) during the atomization process in GFAAS. The enthalpy change of AB was slightly ...

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid densit...

A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from Hartree-Fock orbitals. With the largest basis set, the mean absolute deviation from experimental atomization energies for the G2 set is 3.0 kcal/mol...

A liquid jet upon atomization breaks up into small droplets that are orders of magnitude smaller than its diameter. Direct numerical simulations of atomization are exceedingly expensive computationally. Thus, the need to perform multiscale simulations. In the present study, we performed multiscale simulations of primary atomization using a Volume-of-Fluid (VOF) algorithm coupled with a two-way ...