scholarly journals Organocatalyzed Beckmann Rearrangement of Cyclohexanone Oxime by Trifluoroacetic Anhydride in a Microreactor

2021 ◽  
Author(s):  
Chencan Du ◽  
Yubin Wang ◽  
Jian Deng ◽  
Guangsheng Luo
Keyword(s):  
Experimental Data ◽  
Reaction Rate ◽  
Beckmann Rearrangement ◽  
Trifluoroacetic Anhydride ◽  
Cyclohexanone Oxime ◽  
In Situ Ftir ◽  
Equilibrium Relationship ◽  
Experimental Parameters ◽  
Good Agreement

An efficient method for the Beckmann rearrangement of cyclohexanone oxime (CHO) catalyzed by trifluoroacetic anhydride (TFAA) is proposed in this work. The effects of experimental parameters on the reaction rate are studied, including CHO concentration, TFAA/CHO ratio, temperature, and CPL concentration. The reaction rate shows a linear relationship with TFAA/CHO ratio and reduces with the increasing of CPL concentration. Based on the experimental data and the study of in-situ FTIR, a reaction mechanism is proposed and the equilibrium relationship between CPL and TFAA is established. A rate constant model is developed and is in good agreement with the experimental results. The TFAA/TFA catalytic system allows high conversion and reaction rate compared with other organic acids.

Effects of HMX Particle Size on the Shock Initiation of PBXC03 Explosive

2012 ◽  
Vol 13 (2) ◽  
Author(s):  
Li-Jing Wen ◽  
Zhuo-Ping Duan ◽  
Lian-Sheng Zhang ◽  
Zhen-Yu Zhang ◽  
Zhuo-Cheng Ou ◽  
...  
Keyword(s):  
Experimental Data ◽  
Particle Size ◽  
Reaction Rate ◽  
Pressure Gauge ◽  
Rate Model ◽  
Shock Initiation ◽  
Gauge Data ◽  
Medium Formulation ◽  
Good Agreement

AbstractA series of shock initiation experiments are performed on the PBXC03 explosives in different formulations to understand the influence of the explosive particle size on the shock initiation, and the in-situ pressure gauge data are obtained which show that shock sensitivity decreases with the explosive particle size under the test condition used in this paper. Moreover, a mesoscopic reaction rate model which is calibrated by the experimental data on a medium formulation PBXC03 explosive is adopted and then applied to predict numerically the shock initiation of other PBXC03 explosives in different formulations. The numerical results are in good agreement with the experimental data.

scholarly journals Electrochemical oxidation of ferricyanide

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mun Hon Cheah ◽  
Petko Chernev
Keyword(s):  
Experimental Data ◽  
Dft Calculations ◽  
Electrochemical Oxidation ◽  
Oxidation Product ◽  
In Situ Ftir ◽  
Stable Product ◽  
Good Agreement

AbstractWe report the electrochemical oxidation of ferricyanide, [FeIII(CN)6]3− and characterised the oxidation product by in-situ FTIR and XAS spectroelectrochemistry methods. Oxidation of [FeIII(CN)6]3− is proposed to proceed via a tentative Fe(IV) intermediate that undergoes reduction elimination to give cis-[FeIII(CN)4(CH3CN)2]1− as stable product in acetonitrile. Speciation of the oxidation product by DFT calculations is underpinned by good agreement to experimental data.

Effects of HMX Particle Size on the Shock Initiation of PBXC03 Explosive

2012 ◽  
Vol 13 (2) ◽  
Author(s):  
Li-Jing Wen ◽  
Zhuo-Ping Duan ◽  
Lian-Sheng Zhang ◽  
Zhen-Yu Zhang ◽  
Zhuo-Cheng Ou ◽  
...  
Keyword(s):  
Experimental Data ◽  
Particle Size ◽  
Reaction Rate ◽  
Pressure Gauge ◽  
Rate Model ◽  
Shock Initiation ◽  
Gauge Data ◽  
Medium Formulation ◽  
Good Agreement

AbstractA series of shock initiation experiments are performed on the PBXC03 explosives in different formulations to understand the influence of the explosive particle size on the shock initiation, and the in-situ pressure gauge data are obtained which show that shock sensitivity decreases with the explosive particle size under the test condition used in this paper. Moreover, a mesoscopic reaction rate model which is calibrated by the experimental data on a medium formulation PBXC03 explosive is adopted and then applied to predict numerically the shock initiation of other PBXC03 explosives in different formulations. The numerical results are in good agreement with the experimental data.

scholarly journals Effects of HMX Particle Size on the Shock Initiation of PBXC03 Explosive

2012 ◽  
Vol 13 (2) ◽  
pp. 189-194
Author(s):  
Li-Jing Wen ◽  
Zhuo-Ping Duan ◽  
Lian-Sheng Zhang ◽  
Zhen-Yu Zhang ◽  
Zhuo-Cheng Ou ◽  
...  
Keyword(s):  
Experimental Data ◽  
Particle Size ◽  
Reaction Rate ◽  
Pressure Gauge ◽  
Rate Model ◽  
Shock Initiation ◽  
Gauge Data ◽  
Medium Formulation ◽  
Good Agreement

Abstract A series of shock initiation experiments are performed on the PBXC03 explosives in different formulations to understand the influence of the explosive particle size on the shock initiation, and the in-situ pressure gauge data are obtained which show that shock sensitivity decreases with the explosive particle size under the test condition used in this paper. Moreover, a mesoscopic reaction rate model which is calibrated by the experimental data on a medium formulation PBXC03 explosive is adopted and then applied to predict numerically the shock initiation of other PBXC03 explosives in different formulations. The numerical results are in good agreement with the experimental data.

Berechnung der 19F- und 195 Pt-NMR-Verschiebungen von FIuoro-Chloro-Bromo-Platinaten(IV) / Calculation of 19F and 195Pt NMR Shifts of Fluoro-Chloro-Brom o-Platinates(IV )

1997 ◽  
Vol 52 (4) ◽  
pp. 435-442 ◽  
Author(s):  
H.-H. Drews ◽  
W. Preetz
Keyword(s):  
Experimental Data ◽  
Chemical Shifts ◽  
Coupling Constant ◽  
Lower Field ◽  
Trans Influence ◽  
Nmr Signals ◽  
Increments Of Chemical Shifts ◽  
Good Agreement

By reaction of [PtBr4]2- with XeF2 in dichloromethane product mixtures containing nine fluoro-chloro-, four fluoro-bromo- and 15 fluoro-chloro-bromo-platinates(IV) are formed. All complexes are detectable by in situ l9F NMR measurements. Due to the increasing trans influence F < Cl < Br, the signals <5(19F) of symmetric F-Pt-F axes observed at highest field are shifted downfield on the average by 93 ppm as compared with δ(19F•) of F••Pt-Cl′ axes, and further to lower field by 40 ppm for <5(F••) of F••-Pt-Br″ axes. For the same reason the coupling constant 1J(F••Pt) ≈ 1099 Hz is by 13.3 % smaller than 1J(F•Pt) ≈ 1268 Hz, which is by 32.3 % smaller than δ(FPt) ≈ 1873 Hz. Based on the axis method, and taking into account characteristic increments of chemical shifts depending on cis influences, the calculation of the 195Pt NMR signals of 27 observed species of the system [PtFnCl6-n-mBrm]2- n, m = 0 - 6, has been successful. The 195Pt NMR shifts of further 29 so far not detected complexes are predicted. Using parameters depending on the geometry of the complex, the 19F NMR shifts of 28 F-containing platinates(IV) have been calculated in good agreement with the experimental data. 19F resonances are predicted for 19 so far missing complexes.

Étude expérimentale et modélisation théorique de la décomposition du radical éthyle

1988 ◽  
Vol 66 (9) ◽  
pp. 2142-2150 ◽  
Author(s):  
Yves Simon ◽  
Jean François Foucaut ◽  
Gérard Scacchi
Keyword(s):  
Experimental Data ◽  
Rate Constants ◽  
Critical Analysis ◽  
Reaction Rate ◽  
Closed Vessel ◽  
Reaction Rate Constants ◽  
Theoretical Approaches ◽  
Lower Limits ◽  
Low Pressures ◽  
Good Agreement

A bibliographical study of the thermal decomposition of the ethyl radical shows that the kinetic parameters for the upper and lower limits of the pressure are rather scattered. This observation explains why we have carried out a new study of this elementary process in the pyrolysis of ethane, around 800 K, in a closed vessel and at pressures of the hydrocarbon varying from 1 to 300 Torr. The experimental results have been treated according to three theoretical approaches: the RRKM theory and two methods proposed by Troe. In each case, an excellent fit of the theoretical curves with the experimental data is obtained, as well as Arrhenius expressions for the reaction rate constants at high and low pressures. A detailed critical analysis of our results as well as those found in the literature shows that as yet there is no good agreement between recent studies on this subject. However, it is possible to present two Arrhenius expressions for the reaction rate constants at high and low pressures; these expressions represent a good compromise for the results obtained by various authors:[Formula: see text][Journal translation]

scholarly journals Intricate kinetics: in situ FTIR-spectroscopy discloses a phase change during ionic liquid synthesis

2017 ◽  
Vol 19 (27) ◽  
pp. 18018-18022 ◽  
Author(s):  
A. Ohligschläger ◽  
M. A. Liauw
Keyword(s):  
Ionic Liquid ◽  
Phase Separation ◽  
Ir Spectroscopy ◽  
Phase Change ◽  
Ftir Spectroscopy ◽  
Reaction Rate ◽  
Sudden Change ◽  
In Situ Ftir ◽  
In Situ Ftir Spectroscopy

Autocatalytic behaviour is found in a Menshutkin-like IL synthesis using in situ-ATR-IR-spectroscopy. A sudden change in the reaction rate progress indicates a microscopic phase separation.

Dispersion Characterization Rig

2009 ◽  
Author(s):  
Y. Gomez-Markovich ◽  
L. Gomez ◽  
R. Mohan ◽  
O. Shoham ◽  
G. Kouba ◽  
...  
Keyword(s):  
Experimental Data ◽  
Flow Behavior ◽  
Separation Process ◽  
Time Profiles ◽  
Experimental Profile ◽  
Model Predictions ◽  
Experimental Parameters ◽  
The Mean ◽  
Water Cut ◽  
Good Agreement

The flow behavior and stability of oil-water dispersions was investigated by means of a novel commercialized Dispersion Characterization Rig (DCR). The breakup and coalescence of the droplet were examined through the separation process in a batch trap separator, located downstream of a series of mixers/chokes. Height vs. time profiles of the coalescing and sedimenting interfaces were obtained. Different experimental parameters were studied on the separation process: properties of oil-phase (light and heavy oil) and aqueous-phase (tap, distilled and brine); temperature; pressure, initial dispersion height, and water-cut. Normalization of experimental profile results were proposed with respect to both height and time. The Avila [3] batch separation model predictions were compared with the experimental data. The model is capable of predicting the sedimenting and coalescing profiles, average droplet size, and its deviation about the mean. Model predictions show good agreement with the experimental data.

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