Chemical reactions on clusters. 5. Gas-phase unimolecular decomposition of the methyl alcohol, methyl alcohol-3, methyl-d3 alcohol, and methyl-d3 alcohol-d ions in association with argon and carbon dioxide clusters

1987 ◽  
Vol 91 (6) ◽  
pp. 1509-1515 ◽  
Author(s):  
A. J. Stace
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
Chemical Reactions ◽  
Methyl Alcohol ◽  
Unimolecular Decomposition ◽  
Carbon Dioxide Clusters

scholarly journals Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters

2021 ◽  
Author(s):  
Roope Halonen ◽  
Valtteri Tikkanen ◽  
Bernhard Reischl ◽  
Kayane K. Dingilian ◽  
Barbara E. Wyslouzil ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Homogeneous Nucleation ◽  
Supersonic Nozzles ◽  
Energetic Properties ◽  
Dynamics Simulations ◽  
Carbon Dioxide Clusters

Molecular dynamics simulations reveal the structural and energetic properties of carbon dioxide clusters nucleating in the gas phase at extreme undercooling.

Theoretical studies on clusters of carbonate with carbon dioxide, CO31–/2–(CO2)n, for n = 1–5 — Comparison of carbonate clusters with sulfate clusters

2012 ◽  
Vol 90 (5) ◽  
pp. 483-492 ◽  
Author(s):  
Friedrich Grein ◽  
Daniel M. Chevrier
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
Density Functional ◽  
Binding Energies ◽  
Electron Detachment ◽  
Functional Theory ◽  
Solvent Molecules ◽  
Experimental Values ◽  
Carbon Dioxide Clusters ◽  
Small Clusters

Density functional theory (DFT) calculations were performed on the geometries and energies of CO31–/2–(CO2)n clusters with n = 1–5. For small clusters (n = 1 or 2), coupled cluster energies were obtained. Up to three CO2 molecules are bound covalently to the dianion. Only weak electrostatic bonds were found in the monoanions. Calculated binding energies for the monoanions are in reasonable agreement with experimental values. The calculated adiabatic electron detachment energy for the dianion is –0.07 eV at n = 5, indicating that at least six CO2 molecules will have to be added to CO32– before the dianionic cluster becomes, in the gas phase, more stable than the monoanionic one. In comparison, for sulfate – carbon dioxide clusters, stabilization occurs at n = 2. Carbonate clusters are compared with sulfate clusters for three solvent molecules: CO2, SO2, and H2O. Carbonate clusters have larger binding energies than sulfate clusters. For a given dianion, binding energies are largest for SO2 and smallest for H2O. However, in all cases, stabilization of the carbonate dianion by clustering is more difficult to achieve than stabilization of the sulfate dianion.

Application of Disk Aerators to Recarbonation of Alkaline Wastewater from Wet Gasification of Carbide

1991 ◽  
Vol 24 (7) ◽  
pp. 277-284 ◽  
Author(s):  
E. Gomólka ◽  
B. Gomólka
Keyword(s):  
Carbon Dioxide ◽  
Liquid Phase ◽  
Gas Phase ◽  
Flue Gas ◽  
Carbonic Acid ◽  
Low Cost ◽  
Flue Gases ◽  
Carbon Dioxide Content ◽  
Patent Claim ◽  
Phase Dispersion

Whenever possible, neutralization of alkaline wastewater should involve low-cost acid. It is conventional to make use of carbonic acid produced via the reaction of carbon dioxide (contained in flue gases) with water according to the following equation: Carbon dioxide content in the flue gas stream varies from 10% to 15%. The flue gas stream may either be passed to the wastewater contained in the recarbonizers, or. enter the scrubbers (which are continually sprayed with wastewater) from the bottom in oountercurrent. The reactors, in which recarbonation occurs, have the ability to expand the contact surface between gaseous and liquid phase. This can be achieved by gas phase dispersion in the liquid phase (bubbling), by liquid phase dispersion in the gas phase (spraying), or by bubbling and spraying, and mixing. These concurrent operations are carried out during motion of the disk aerator (which is a patent claim). The authors describe the functioning of the disk aerator, the composition of the wastewater produced during wet gasification of carbide, the chemistry of recarbonation and decarbonation, and the concept of applying the disk aerator so as to make the wastewater fit for reuse (after suitable neutralization) as feeding water in acetylene generators.

A vibrational spectroscopic and computational study of the structures of protonated imidacloprid and its fragmentation products in the gas phase

2021 ◽  
Vol 23 (5) ◽  
pp. 3377-3388
Author(s):  
Kelsey J. Menard ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
Unimolecular Decomposition ◽  
Decomposition Products

Vibrational spectroscopy and computational chemistry studies were combined with the aim of elucidating the structures of protonated imidacloprid (pIMI), and its unimolecular decomposition products.

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