Dynamics of the F2+CH3SCH3 reaction: A molecule-molecule reaction without entrance barrier

2007 ◽  
Vol 127 (10) ◽  
pp. 101101 ◽  
Author(s):  
Yu-Ju Lu ◽  
Lance Lee ◽  
Jun-Wei Pan ◽  
Henryk A. Witek ◽  
Jim J. Lin
Keyword(s):  
Molecule Reaction

scholarly journals Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Yiwen Xiao ◽  
Lang Chen ◽  
Kun Yang ◽  
Deshen Geng ◽  
Jianying Lu ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Exothermic Reaction ◽  
High Energy ◽  
Ring Structure ◽  
High Energy Density ◽  
Initial Reaction ◽  
Heating Rates ◽  
Thermal Stabilities ◽  
Guest Molecules ◽  
Molecule Reaction

AbstractHost–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant. To investigate the mechanism of the improvement of the energy of host–guest explosives by guest molecules, ReaxFF-lg reactive molecular dynamics simulations were performed to calculate the thermal decomposition reactions of the host–guest explosives systems ICM-102/HNO3, ICM-102/H2O2, and pure ICM-102 under different constant high temperatures and different heating rates. Incorporation of guest molecules significantly increased the energy level of the host–guest system. However, the initial reaction path of the ICM-102 molecule was not changed by the guest molecules. The guest molecules did not initially participate in the host molecule reaction. After a period of time, the H2O2 and HNO3 guest molecules promoted cleavage of the C–N bond of the ICM-102 ring. Stronger oxidation and higher oxygen content resulted in the guest molecules more obviously accelerating destruction of the ICM-102 ring structure. The guest molecules accelerated the initial endothermic reaction of ICM-102, but they played a more important role in the intermediate exothermic reaction stage: incorporation of guest molecules (HNO3 and H2O2) greatly improved the heat release and exothermic reaction rate. Although the energies of the host–guest systems were clearly improved by incorporation of guest molecules, the guest molecules had little effect on the thermal stabilities of the systems.

10 Gas phase organic ion–molecule reaction chemistry

2000 ◽  
Vol 96 ◽  
pp. 445-475 ◽  
Author(s):  
Wan Yong Feng ◽  
Scott Gronert
Keyword(s):  
Gas Phase ◽  
Molecule Reaction

ChemInform Abstract: Gas-Phase Organic Ion Molecule Reaction Chemistry

ChemInform ◽  
2010 ◽  
Vol 31 (17) ◽  
pp. no-no
Author(s):  
Wan Yong Feng ◽  
Scott Gronert
Keyword(s):  
Gas Phase ◽  
Molecule Reaction

Primary products and processes in the γ-radiolysis of 2-methyltetrahydrofuran

1965 ◽  
Vol 285 (1402) ◽  
pp. 319-338 ◽  
Keyword(s):  
Glassy Phase ◽  
Kcal Mole ◽  
Radical Species ◽  
Molecule Reaction ◽  
Positive Ions ◽  
Primary Products ◽  
Diffusion Controlled ◽  
Thermal Bleaching ◽  
The Matrix ◽  
Kinetics Of

From a study of the u. v., visible, near i. r. and e. s. r. spectra induced by γ -irradiation at 77°K in glassy MTHF and in glassy MTHF containing various additives and from a study of controlled temperature increases on these spectra, the following conclusions are drawn. (1) The primary products of the radiolysis are electrons ( e - ) and positive ions ( MTHF + ) which undergo a rapid ion-molecule reaction to give O CH 3 radicals ( R ⋅). (2) e - can either be trapped in the glassy MTHF matrix or can be captured by either napththalene, ferric chloride, carbon tetrachloride, nitrous oxide or trans -stilbene if these substances are present. (3) The e - T are bleachable by light or heat and disappear independently of the radicals R⋅ without either augmentation of R⋅ or the production of any new radical species. (4) e - T and R⋅ disappear thermally and independently by second-order reactions, the rate constants being K e - + e - (M -1 S -1 ) = 10 12⋅4±1⋅1 exp ─ [0⋅85 ± 0⋅10 kcal/mole/ R ( T ─ 75)] and K R˙ + R˙ (M -1 S -1 ) = 10 13⋅3±1⋅4 exp ─ [1⋅20 ± 0⋅15 kcal/mole/ R ( T ─ 75)]. These rate expressions suggest that both reactions are diffusion controlled at low temperatures in the glassy phase. (5) The kinetics of the thermal bleaching of e - T indicate that the electrons migrate distances of about 150 Å from their parent positive ions before being trapped in the matrix. (6) The effect of FeCl 3 in reducing the formation of e - T at 77°K and its lack of effect on the thermal bleaching of e - T suggests that the reaction e - + FeCl 3 → FeCl 2 + Cl - only occurs before the electron is thermalized.

scholarly journals Chemical ionization of clusters formed from sulfuric acid and dimethylamine or diamines

2016 ◽  
Author(s):  
Coty N. Jen ◽  
Jun Zhao ◽  
Peter H. McMurry ◽  
David R. Hanson
Keyword(s):  
Sulfuric Acid ◽  
Chemical Ionization ◽  
Flow Reactor ◽  
Cluster Formation ◽  
Mass Spectrometers ◽  
Model Calculations ◽  
Molecule Reaction ◽  
Base Content ◽  
Atmospheric Nucleation ◽  
High Base

Abstract. Chemical ionization (CI) mass spectrometers are used to study atmospheric nucleation by detecting clusters produced by reactions of sulfuric acid and various basic gases. These instruments typically use nitrate to deprotonate and thus chemically ionize the clusters. In this study, we compare cluster concentrations measured using either nitrate or acetate. Clusters were formed in a flow reactor from vapors of sulfuric acid and dimethylamine, ethylene diamine, tetramethylethylene diamine, or butanediamine (also known as putrescine). These comparisons show that nitrate is unable to chemically ionize clusters with high base content. In addition, we vary the ion-molecule reaction time to probe ion processes which include proton-transfer, ion-molecule clustering, and decomposition of ions. Ion decomposition upon deprotonation by acetate/nitrate was observed. More studies are needed to quantify to what extent ion decomposition affects observed cluster content and concentrations, especially those chemically ionized with acetate since it deprotonates more types of clusters than nitrate. Model calculations of the neutral and ion cluster formation pathways are also presented to better identify the cluster types that are not efficiently deprotonated by nitrate. Comparison of model and measured clusters indicate that sulfuric acid dimer with two diamines and sulfuric acid trimer with two or more base molecules are not efficiently chemical ionized by nitrate. We conclude that acetate CI provides better information on cluster abundancies and their base content than nitrate CI.

A free jet flow reactor for ion/molecule reaction studies at very low energies

1990 ◽  
Vol 97 (1) ◽  
pp. 55-86 ◽  
Author(s):  
M. Hawley ◽  
T.L. Mazely ◽  
L.K. Randeniya ◽  
R.S. Smith ◽  
X.K. Zeng ◽  
...  
Keyword(s):  
Flow Reactor ◽  
Jet Flow ◽  
Free Jet ◽  
Molecule Reaction ◽  
Low Energies ◽  
Free Jet Flow

Experimental observation of the energy threshold in the ion–molecule reaction N++D2→ND++D

1994 ◽  
Vol 100 (6) ◽  
pp. 4300-4307 ◽  
Author(s):  
Paolo Tosi ◽  
Oleg Dmitriev ◽  
Davide Bassi ◽  
Oliver Wick ◽  
Dieter Gerlich
Keyword(s):  
Experimental Observation ◽  
Energy Threshold ◽  
Molecule Reaction
Sign in / Sign up

Export Citation Format

Share Document