Atomization energies are an important measure of chemical stability. Machine learning is used to model atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only [1]. Our scheme maps the problem of solving the molecular time-independent Schrödinger equation onto a non-linear statistical regression problem. Kernel ridge regression [2] models ar...

The aim of this study was to optimize fluid bed granulation and tablets compression processes using design space approach. Type of diluent, binder concentration, temperature during mixing, granulation and drying, spray rate, and atomization pressure were recognized as critical formulation and process parameters. They were varied in the first set of experiments in order to estimate their influen...

The current study focuses on comprehensive fuel spray modeling and its effects on chamber acoustics in combustion dynamics simulations. The fuel spray is modeled using an Eulerian-Lagrangian approach describing the atomizer internal flow, primary atomization, and secondary atomization processes. To anchor the fuel spray model, a series of experiments has been conducted on the fuel atomizer with...

An experimental study was performed to understand the atomization process in the specialized printing method which consists of the high frequency oscillating motion of a needle and a micro air jet. Highly viscous liquids, such as glycerin and acrylic paint were successfully printed with this printing method within the line width of 1 mm. High-speed imaging technique was used to observe the evol...

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the cons...

The accuracy and effectiveness of various kinetic-energy functionals in providing total noninteracting kinetic energies, atomization kinetic energies, and equilibrium properties is evaluated. Employing converged Kohn-Sham densities, we assess various kinetic-energy functionals in a non-self-consistent manner. It is found that the gradient expansion, the Pearson-Gordon local truncation scheme, a...

Metal powders prepared by laminar flow gas atomization have the advantages of small particle size and narrow distribution. At present, research on mainly focuses influence process parameters powder characteristics, but mechanism is still not clear. In this work, flow, primary secondary breakup mechanism, morphology are systematically investigated through numerical simulation experimental analys...

Graphite furnace techniques are characterized by excellent analytical sensitivity. They are methods of choice for the determination of trace elements in various environmental, biological, and clinical samples. However, they can be plagued by chemical and background interferences which complicate methods development and sample analysis. Using the graphite platform technique, these interferences ...

Numerical simulations of combustion in aircraft engines is quite complex, as it requires an adequate description of liquid fuel injection, liquid fuel atomization, drop breakup, drop dynamics, and evaporation, large-scale turbulent fuel air mixing, small scale molecular fuel air mixing, chemical reactions, and turbulence/chemistry interactions. In the present paper, we have identified three of ...

The unique meta-GGA (generalized gradient approximation) exchange functional of Becke and Roussel (BR89) and the correlation functional of Becke related to it (B94) are represented for the first time in an analytical form. All functional derivatives are then obtained analytically, which allows an efficient self-consistent implementation. A brief assessment of this "BR89B94" meta-GGA scheme is m...