Gas-Phase Reaction Network of Li/MgO-Catalyzed Oxidative Coupling of Methane and Oxidative Dehydrogenation of Ethane

ACS Catalysis ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 2514-2520 ◽  
Author(s):  
Liangfeng Luo ◽  
Rui You ◽  
Yiming Liu ◽  
Jiuzhong Yang ◽  
Yanan Zhu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Oxidative Dehydrogenation ◽  
Oxidative Coupling ◽  
Reaction Network ◽  
Oxidative Coupling Of Methane ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Oxidative Dehydrogenation Of Ethane

The accelerating effect of NH4Cl on gas phase reaction of oxidative coupling of methane at elevated pressures

1999 ◽  
Vol 179 (1-2) ◽  
pp. L1-L4 ◽  
Author(s):  
Yu Liu ◽  
Xuxia Liu ◽  
Ruiling Hou ◽  
Jinzhen Xue ◽  
Shuben Li ◽  
...  
Keyword(s):  
Gas Phase ◽  
Oxidative Coupling ◽  
Oxidative Coupling Of Methane ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Elevated Pressures

scholarly journals Time evolution of chemistry with fixed physical parameters in TMC-1

2015 ◽  
Vol 11 (S315) ◽  
Author(s):  
Peter Berczik ◽  
Peter Bertsyk ◽  
Orsolya Fehér ◽  
Jorma Harju ◽  
Toshikazu Onishi ◽  
...  
Keyword(s):  
Gas Phase ◽  
Molecular Cloud ◽  
Reaction Network ◽  
Time Dependent ◽  
Physical Parameters ◽  
Phase Reaction ◽  
Computation Model ◽  
Gas Phase Reaction ◽  
Cloud Parameters ◽  
Age Estimates

AbstractWe present a set of time dependent chemical evolution models (based on the UMIST† astrochemistry 2012 code, Woodall et al. (2007); McElroy et al. (2013) for a range of initial physical cloud parameters: 10 K < T < 20 K; 103 cm−3 < n(H2) < 5 · 104 cm−3; 1 < AV < 10 and with estimated values of scaled interstellar ultraviolet radiation field. Our computation model included the full UMIST gas-phase reaction network for 467 species Garrod et al. (2008), Graedel et al. (1982). We compare our chemical model results with the relative abundances of: CO, CH, OH, HCO+, HCN, HNC, NH3, N2H+ and H2CO molecules. We find significant time dependent variations of the chemical ratios of: X(NH3/H2); X(HCO+/H2) and X(HCO+/NH3). We derive an ammonia age spread for the parts of TMC-1 (Taurus Molecular Cloud-1) that looks more complex than previous estimated showed. Age estimates based on X(NH3/H2); X(HCO+/H2) and X(HCO+/NH3) were compared in 3 selected positions, and were found to be very similar (with ±9% differences).

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

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