Ab Initio Chemical Kinetics for the Hydrolysis of N2O4 Isomers in the Gas Phase

2012 ◽  
Vol 116 (18) ◽  
pp. 4466-4472 ◽  
Author(s):  
R. S. Zhu ◽  
Ke-Yu Lai ◽  
M. C. Lin
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Chemical Kinetics ◽  
Hydrolysis Of

scholarly journals Ab initio dynamics of gas‐phase and aqueous‐phase hydrolysis of adenosine triphosphate

2021 ◽  
Vol 121 (10) ◽  
Author(s):  
Raghav Saxena ◽  
V B K Sai Phani Kumar Avanigadda ◽  
Raghvendra Singh ◽  
Vishal Agarwal
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Adenosine Triphosphate ◽  
Aqueous Phase ◽  
Hydrolysis Of

scholarly journals Ab-initio dynamics of Gas-phase and Aqueous-phase Hydrolysis of Adenosine Triphosphate

2020 ◽  
Author(s):  
Raghav Saxena ◽  
Phani Kumar Avanigadda ◽  
Raghvendra Singh ◽  
Vishal Agarwal
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Adenosine Triphosphate ◽  
Aqueous Phase ◽  
Hydrolysis Of

A gas-phase ab initio study of the hydrolysis of HCN

2015 ◽  
Vol 135 (1) ◽  
Author(s):  
Futing Xia ◽  
Ping Ning ◽  
Qiulin Zhang ◽  
Fenji Li ◽  
Gaohong Tao ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Study ◽  
Hydrolysis Of

scholarly journals The heterogeneous chemical kinetics of N<sub>2</sub>O<sub>5</sub> on CaCO<sub>3</sub> and other atmospheric mineral dust surrogates

2005 ◽  
Vol 5 (5) ◽  
pp. 10369-10408
Author(s):  
F. Karagulian ◽  
C. Santschi ◽  
M. J. Rossi
Keyword(s):  
Gas Phase ◽  
Chemical Kinetics ◽  
Mineral Dust ◽  
Saharan Dust ◽  
Molecular Flow ◽  
Flow Conditions ◽  
Heterogeneous Chemical ◽  
Powder Samples ◽  
Kinetics Of ◽  
Hydrolysis Of

Abstract. Uptake experiments of N2O5 on several mineral dust powder samples were carried out under continuous molecular flow conditions at 298±2 K. At [N2O5]0=(4.0±1.0)×1011 cm−3 we have found γss values ranging from (3.5±1.1)×10−2 for CaCO3 to (0.20±0.05) for Saharan Dust with γss decreasing as [N2O5]0 increased. We have observed delayed production of HNO3 upon uptake of N2O5 for every investigated sample owing to hydrolysis of N2O5 with surface-adsorbed H2O. At high and low [N2O5] Arizona Test Dust and Kaolinite turned out to be the samples to produce the largest amount of gas phase HNO3 with respect to N2O5 taken up. In contrast, the yield of HNO3 for Saharan Dust and CaCO3 are lower. On CaCO3 the disappearance of N2O5 was also accompanied by the formation of CO2. For CaCO3 sample masses ranging from 0.33 to 2.0 g, the yield of CO2 was approximately 42–50% with respect to the total number of N2O5 molecules taken up. The reaction of N2O5 with mineral dust and the subsequent production of gas phase HNO3 leads to a decrease in [NOx] which may have a significant effect on global ozone.

Water Complexes and Hydrolysis of Silicon Tetrafluoride in the Gas Phase:  An ab Initio Study

1999 ◽  
Vol 103 (41) ◽  
pp. 8328-8336 ◽  
Author(s):  
Stanislav K. Ignatov ◽  
Petr G. Sennikov ◽  
Bruce S. Ault ◽  
Alexander A. Bagatur'yants ◽  
Igor V. Simdyanov ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Silicon Tetrafluoride ◽  
Ab Initio Study ◽  
Hydrolysis Of
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