Calcination thermokinetics of three Brazilian limestones [PDF]
Cerâmica, 2020 Limestone and lime producers inadvertently generate a considerable amount of fine material during their processing, consequently becoming a great environmental liability.
M. A. C. W. da Silveira +3 more
doaj +1 more source
Photochemistry in Terrestrial Exoplanet Atmospheres III: Photochemistry and Thermochemistry in Thick Atmospheres on Super Earths and Mini Neptunes [PDF]
, 2013 Some super Earths and mini Neptunes will likely have thick atmospheres that are not H2-dominated. We have developed a photochemistry-thermochemistry kinetic-transport model for exploring the compositions of thick atmospheres on super Earths and mini ...
Hu, Renyu, Seager, Sara
core +2 more sources
Benchmark {\em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\to$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods [PDF]
, 2000 The energetics of the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\longrightarrow$ CH$_3$Y + X$^-$ (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\em ab initio} computational thermochemistry methods.
de Oliveira, Glênisson +2 more
core +2 more sources
Thermochemistry of Elementary Reactions in Water–Gas Shift Reaction on Ni(111): An Ab Initio Study
Materials Open, 2023 A comprehensive thermodynamic study of the water–gas shift (WGS) reaction was performed using density functional theory (DFT). Chemisorption involves the formation of new chemical bonds between adsorbed species and atoms of the substrate.
Neeraj Mishra, Menka Sharma
doaj +1 more source
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics [PDF]
, 2009 We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2).
Goddard, William A., III（CALTECH, Mat & Proc Simulat Ctr 139 74） +3 more
core +4 more sources
Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation. [PDF]
, 2011 Knowledge of the relative stabilities of alane (AlH(3)) complexes with electron donors is essential for identifying hydrogen storage materials for vehicular applications that can be regenerated by off-board methods; however, almost no thermodynamic data ...
Allendorf, Mark D +4 more
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International Journal of Electrochemical Science, 2006 Ternary alloys Mg45M5Co50(M= Zr, Ni, Al)were synthesized by mechanical alloying technique to improve the hydrogen storage properties of Mg50Co50 binary body centered cubic (BCC) alloy. X-ray diffraction (XRD) revealed that the Bragg peaks of these alloys
Hai-Liang Chu +6 more
doaj +1 more source
The heat of atomization of sulfur trioxide, SO$_3$ - a benchmark for computational thermochemistry [PDF]
, 1999 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 SO$_3$ to be 335.96 ...
Bauschlicher +9 more
core +2 more sources
Empirical method for predicting the enthalpy changes of combustion of amides [PDF]
Journal of the Serbian Chemical Society, 2019 The enthalpy change of combustion is one of the basic thermochemical characteristics of an organic compound, indicating the amount of heat produced in the complete combustion of the substance.
Ryskaliyeva Alma K. +2 more
doaj +1 more source
Low-Cost Radiant Heater for Rapid Response, High-Temperature Heating
Frontiers in Energy Research, 2021 High-temperature processing has an irreplaceable role in many research and industrial applications. Despite remarkable development spanning over a century, the pursuit of even higher thermal flux density and more rapid thermal transients has not slowed ...
Xiang Gao +5 more
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