Theoretical Study on the Effect of Solvent Behavior on Ammonium Dinitramide (ADN)/1,4,7,10,13,16‐Hexaoxacyclooctadecane (18‐Crown‐6) Cocrystal Growth Morphology at Different Temperatures

2021 ◽  
pp. 2000203
Author(s):  
Hong Xie ◽  
Rui‐jun Gou ◽  
Shu‐hai Zhang
Keyword(s):  
Theoretical Study ◽  
Ammonium Dinitramide ◽  
Growth Morphology ◽  
Effect Of Solvent ◽  
Different Temperatures

scholarly journals Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

2002 ◽  
Vol 2 ◽  
pp. 455-460 ◽  
Author(s):  
N.L. Jorge ◽  
L.C.A. Leiva ◽  
M.G. Castellanos ◽  
M.E. Gomez Vara ◽  
L.F.R. Cafferata ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Enthalpy Of Formation ◽  
Vapor Phase ◽  
Theoretical Study ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Sublimation Enthalpy ◽  
Combustion Heat ◽  
Different Temperatures ◽  
The Enthalpy Of Formation

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well asab initiotechniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.

Reaction Sintering Kinetics of Mullite Ceramics Prepared from High Aluminum Fly Ash

2010 ◽  
Vol 654-656 ◽  
pp. 2010-2013
Author(s):  
Jin Hong Li ◽  
Hong Wen Ma ◽  
Ling Xin Tong ◽  
Xiao Qian Jiang
Keyword(s):  
Fly Ash ◽  
Three Dimensional ◽  
Mullite Formation ◽  
Growth Morphology ◽  
Full Transformation ◽  
Bulk Nucleation ◽  
Different Temperatures ◽  
Dimensional Growth ◽  
Kinetics Of ◽  
High Aluminum

This research presented the kinetics of mullite formation in fly ash-bauxite reactants couples. Experiment on isothermal conversion of fly ash-bauxite at 1100°C, 1300°C, 1500°C has been carried out. XRD was used to quantitatively measure the content of mullite specimens sintered at different temperatures and times. The kinetics curve of conversion ratio versus time has been drawn. The results obtained showed that the full transformation of fly ash-bauxite to mullite takes place between 1300 °C and 1500 °C. The activation energy of secondary mullite formation is deduced to be 151 kJ/mol in the range of 1100-1500°C. The growth morphology parameter, n, is about 1.14 and 0.45 at 1100°C and 1500°C, respectively, indicating that bulk nucleation is dominant in mullite crystallization followed by three-dimensional growth of mullite crystal controlled by diffusion, but at 1500 °C diffusion process dominates mullite formation process.

Theoretical Study of Twin Boundary Motion in Heusler Ni-Mn-Ga Alloys Using Monte Carlo Method

2012 ◽  
Vol 190 ◽  
pp. 327-330
Author(s):  
K.I. Kostromitin ◽  
Vasiliy D. Buchelnikov ◽  
V.V. Sokolovskiy ◽  
P. Entel
Keyword(s):  
Magnetic Field ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Monte Carlo Simulations ◽  
Twin Boundary ◽  
Constant Temperature ◽  
Theoretical Study ◽  
Heusler Alloys ◽  
Boundary Motion ◽  
Different Temperatures

The twin boundary motion in Ni-Mn-Ga Heusler alloys has been investigated using Monte Carlo simulations. The Hamiltonian of system includes magnetic and elastic parts and two magnetoelastic terms. It is shown that the twin boundary shifts in a magnetic field at the constant temperature. The spin and strain volume fractions have been obtained at different temperatures.

Theoretical Study of Azido−Tetrazole Isomerism:  Effect of Solvent and Substituents and Mechanism of Isomerization

1998 ◽  
Vol 120 (19) ◽  
pp. 4723-4731 ◽  
Author(s):  
Elena Cubero ◽  
Modesto Orozco ◽  
Francisco J. Luque
Keyword(s):  
Theoretical Study ◽  
Effect Of Solvent

A comparative theoretical study on energetic substituted 1,2,3- and 1,2,4-triazoles: the azido-cyclization mechanism and the effect of solvent

2015 ◽  
Vol 39 (5) ◽  
pp. 3882-3888 ◽  
Author(s):  
Piao He ◽  
Jian-Guo Zhang ◽  
Kun Wang ◽  
Xin Jin ◽  
Xin Yin ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Effect Of Solvent

The azido-cyclization of 4,5-diazido-1,2,3-triazole and 3,5-diazido-1,2,4-triazole and the effect of solvent have been investigated using the hybrid DFT at the B3LYP/6-311G* level.

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