Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bo...

Liquid jet atomization in cross-flowing gas is a critical phenomenon in the fuel preparation process and controls combustor efficiency and emissions. Quantitative experimental studies of atomization have been rare due to limited optical access to the near-field dense spray region. High fidelity multiphase flow simulation has shown promise as an alternative approach for scrutinizing the complex ...

Zinc is determined in neutrophils and lymphocytes (isolated from whole blood on discontinuous gradients of Ficoll-Hypaque) and in microliter quantities of plasma and erythrocytes by flameless atomic absorption spectrophotometry with greater sensitivity than with conventional flame atomic absorption spectrophotometry. Before analysis, neutrophils and lymphocytes are digested with nitric acid and...

Working graphs are generally nonlinear when the longitudinal flameless atomic absorption cuvet is used. Such nonlinear curves make it difficult to determine the amount of lead in blood by the method of additions, because of inaccuracies in extrapolating the graph to zero absorbance. This paper describes a method for obtaining linear graphs by making use of opacity (the reciprocal of transmitt...

An innovative technology has been developed involving a simple and sensitive optical spectrometric method termed matrix-assisted plasma atomization emission spectrometry (MAPAES) for surface sampling elemental analysis using a piece of filter paper (FP) for sample introduction. MAPAES was carried out by direct interaction of the plasma tail plume with the matrix surface. The FP absorbs energy f...

This paper presents the development of a new exchange-correlation functional from the point of view of machine learning. Using atomization energies of solids and small molecules, we train a linear model for the exchange enhancement factor using a Bayesian approach which allows for the quantification of uncertainties in the predictions. A relevance vector machine is used to automatically select ...

Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements Si-Cl. Their performance for atomization energies, equilibrium geometries, harmonic vibrational frequencies, and associated infrared intensities is compared with other commonly used basis sets. Atomization energies can be predicted to within 0.01 kJ/mol per atom of the basis set limi...

The prediction of droplets diameter and velocity distribution in a spray is so difficult since its process and mechanism is not completely known and depends too many parameters. The early stage of the atomization process (Primary Breakup) is clearly deterministic, whereas the final stage of spray formation (Secondary Breakup) is random and stochastic. In the second region, which deals with the ...

The application of dense gases in particle formation processes has attracted great attention due to documented advantages over conventional technologies. In particular, the use of dense CO₂ in the process has been subject of many works and explored in a variety of different techniques. This article presents a review of the current available techniques in use in particle formation processes, foc...