The objective of the present work is to develop a machine learning tabulation methodology for thermochemistry that accounts fuel blends. approach based on hybrid flamelet/random data and multiple multilayer perceptrons (HFRD-MMLP) (Ding et al., 2021), essence which train set artificial neural networks (ANNs) using random so as anticipate composition space encountered in turbulent flame simulati...

Sodium rare earth fluorides, NaREF4 (RE = earth), are used as luminescent materials for light emission and biomedical applications important compositions extracting separating RE elements. Solution calorimetric measurements of a series ?-structured (Na1.5RE1.5F6) phases with various elements determined their heats formation. Though the lattice contracts from to heavy elements, compounds show mo...

Eric Champion, David Grossin, and Christophe Drouet* 11 12 13 14 CIRIMAT Carnot Institute, University of Toulouse, UMR 5085 CNRS/INPT/UPS, ENSIACET, 4 allee Emile Monso, 15 31030 Toulouse cedex 4, France (Corresponding author, E-mail: [email protected] 17 18 Université de Limoges, CNRS, SPCTS, UMR 7315, Centre Européen de la Céramique, 19 12 rue Atlantis, 87068 Limoges cedex, France...

High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase tetrahydrodicyclopentadiene (THDCPD), a principal component of the jet fuel JP10, using the Gaussian G(x) and G(x)(MP(x)) composite methods, as well as the CBS-QB3 method, and using a variety of isodesmic and homodesmotic reaction schemes. The impetus for this work is to help resolve large discrepanci...

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ome...

Calibration ab initio (direct coupled cluster) calculations including basis set extrapolation, relativistic effects, inner-shell correlation, and an anharmonic zero-point energy, predict the total atomization energy at 0 K of SO3 to be 335.96 (observed 335.92±0.19) kcal/mol. Inner polarization functions make very large (40 kcal/mol with spd, 10 kcal/mol with spdfg basis sets) contributions to t...

The homolytic bond dissociation energies of ZnO and ZnO + have been determined by using guided ion-beam mass spectrometry to measure the kinetic-energy dependence of the endothermic reactions of Zn + with nitrogen dioxide. The data are interpreted to yield the bond energy for ZnO, D g = 1.61 t 0.04 eV, a value considerably lower than previous experimental values, but in much better agreement wi...

The mathematical modeling of chemically reacting mixtures is investigated. The governing equations, that may be split between conservation equations, thermochemistry and transport fluxes, are presented as well as typical simplifications often encountered in the literature. The hyperbolic-parabolic structure of the resulting system of partial differential equations is analyzed using symmetrizing...