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...

Effects of graphene oxide nanomaterials addition and oxidation level on ignition delay burning rate ethanol droplets are experimentally investigated. Three samples synthesized characterized. Separate high-speed OH * chemiluminescence shadowgraphy images collected. The results suggest that increasing the loading concentration from 0 to 0.1% (by weight) generally increases delay, except for doped...

Spray combustion is encountered in many engineering applications, such as internal combustion engines and gas-turbine aircraft engines. In these systems, the concurrent processes of liquid atomization, droplet evaporation, turbulent dispersion, and combustion interact and strongly affect each other, which makes experimental measurement and high-fidelity simulation challenging. To understand the...

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 ...

The development of nanotechnology depends strongly on the advances in nanoparticle preparation. Nowadays, there are a number of technologies available for nanoparticle synthesis, from the gas phase techniques such as laser evaporation (Gaertner & Lydtin, 1994), sputtering, laser pyrolisis, flame atomization and flame spray pyrolisis (Kruis et al. 1998), etc, to the liquid phase techniques such ...

Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...