A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution

2019 ◽  
Vol 37 (9) ◽  
pp. 883-886 ◽  
Author(s):  
Xin Yue ◽  
Longfei Li ◽  
Pengjie Li ◽  
Chenguang Luo ◽  
Min Pu ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Computational Study ◽  
Water Solution

scholarly journals Inside Cover: A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution (Chin. J. Chem. 9/2019)

2019 ◽  
Vol 37 (9) ◽  
pp. 862-862
Author(s):  
Xin Yue ◽  
Longfei Li ◽  
Pengjie Li ◽  
Chenguang Luo ◽  
Min Pu ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Computational Study ◽  
Water Solution

Reactivity and stability of plasma-generated oxygen and nitrogen species in buffered water solution: a computational study

2019 ◽  
Vol 21 (24) ◽  
pp. 12881-12894 ◽  
Author(s):  
Pepijn Heirman ◽  
Wilma Van Boxem ◽  
Annemie Bogaerts
Keyword(s):  
Biomedical Applications ◽  
Computational Study ◽  
Water Solution ◽  
Nitrogen Species

Plasma-treated liquids have great potential for biomedical applications.

scholarly journals Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7247
Author(s):  
Sandra Gómez ◽  
Esra N. Soysal ◽  
Graham A. Worth
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Dynamics ◽  
Computational Study ◽  
Water Solution ◽  
Fluorescence Emission ◽  
Spectroscopic Properties ◽  
Complete Analysis ◽  
Solvent Molecules ◽  
Dynamics Simulations

In this work, we report a complete analysis by theoretical and spectroscopic methods of the short-time behaviour of 4-(dimethylamino)benzonitrile (DMABN) in the gas phase as well as in cyclohexane, tetrahydrofuran, acetonitrile, and water solution, after excitation to the La state. The spectroscopic properties of DMABN were investigated experimentally using UV absorption and fluorescence emission spectroscopy. The computational study was developed at different electronic structure levels and using the Polarisable Continuum Model (PCM) and explicit solvent molecules to reproduce the solvent environment. Additionally, excited state quantum dynamics simulations in the diabatic picture using the direct dynamics variational multiconfigurational Gaussian (DD-vMCG) method were performed, the largest quantum dynamics “on-the-fly” simulations performed with this method until now. The comparison with fully converged multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) dynamics on parametrised linear vibronic coupling (LVC) potentials show very similar population decays and evolution of the nuclear wavepacket. The ring C=C stretching and three methyl tilting modes are identified as the responsible motions for the internal conversion from the La to the Lb states. No major differences are observed in the ultrafast initial decay in different solvents, but we show that this effect depends strongly on the level of electronic structure used.

THE ACTION OF ANILINE ON GLUCOSE IN WATER SOLUTION IN THE PRESENCE OF ACETIC ACID

1932 ◽  
Vol 7 (3) ◽  
pp. 237-247 ◽  
Author(s):  
C. N. Cameron ◽  
G. H. Guest
Keyword(s):  
Acetic Acid ◽  
Water Solution ◽  
Acid Yield ◽  
Water Solutions ◽  
Amorphous Precipitate

It was found that water solutions of glucose, aniline and acetic acid yield a brown amorphous precipitate. Further, this precipitate was produced as a result of the preliminary formation of glucose-anilide and then by the further action of acetic acid on the anilide.The amount and speed of formation of glucose-anilide (produced in the solution of glucose, aniline and acetic acid) were found to increase to a marked extent with increase in the concentration of aniline and acetic acid.Evidence for the conversion of the stable amylene-oxide glucose-anilide to the more reactive glucose anil was obtained.Attempts to separate the colored material into different fractions and to identify them are described.

scholarly journals Computational Study of Urea–Water Solution Sprays for the Analysis of the Injection Process in SCR-like Conditions

2020 ◽  
Vol 59 (41) ◽  
pp. 18659-18673
Author(s):  
Raúl Payri ◽  
Gabriela Bracho ◽  
Pedro Martí-Aldaraví ◽  
Javier Marco-Gimeno
Keyword(s):  
Computational Study ◽  
Water Solution ◽  
Injection Process

scholarly journals Detoxification Properties of Guanidinylated Chitosan Against Chemical Warfare Agents and Its Application to Military Protective Clothing

Polymers ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 1461 ◽  
Author(s):  
Woong Kwon ◽  
Euigyung Jeong
Keyword(s):  
Acetic Acid ◽  
Cotton Fabric ◽  
Protective Clothing ◽  
Water Solution ◽  
Chemical Warfare Agents ◽  
Treatment Method ◽  
Chemical Warfare Agent ◽  
Chemical Warfare ◽  
Warfare Agents ◽  
First Time

This study investigates the detoxification properties of guanidinylated chitosan against chemical warfare agents and its application to the preparation of military protective clothing. Guanidinylated chitosan was synthesized by chitosan guanidinylation with cyanamide. The detoxification properties of the guanidinylated chitosan were then evaluated using a chemical warfare agent simulant, called diisopropylfluorophosphate (DFP). Cotton fabric was treated with 1 wt.% of guanidinylated chitosan in acetic acid and water solution using the simple and conventional textile treatment method of pad–dry–cure. The detoxification properties of the guanidinylated chitosan-treated cotton fabric were evaluated to investigate the application of guanidinylated chitosan to the preparation of military protective clothing. Subsequently, 71.3% of DFP was hydrolyzed to non-hazardous diisopropylhydrogenphosphate (DHP) in 2 h because of the base organocatalytic activity of 0.02 g guanidinylated chitosan itself. Moreover, 60.1% of DFP was hydrolyzed by the catalytic activity of the guanidinylated chitosan-treated cotton fabric, which contained only 0.0002 g of guanidinylated chitosan. This result shows that the guanidinylated chitosan itself has detoxification properties for hydrolyzing DFP to DHP, and its detoxification properties can be more efficient when applied to cotton fabric because it showed 84.3% of the detoxification properties with only 1 wt.% of guanidinylated chitosan. For the first time, this study shows that guanidinylated chitosan has considerable detoxification properties and can be used as an agent to prepare protective clothing.

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