DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

2005 ◽  
Vol 26 (10) ◽  
pp. 994-1005 ◽  
Author(s):  
Ying Xue ◽  
Chan Kyung Kim ◽  
Yong Guo ◽  
Dai Qian Xie ◽  
Guo Sen Yan
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gas Phase ◽  
Dft Study ◽  
Proton Transfers

A NONTHERMAL MODEL FOR CATALYTIC SURFACE REACTION OF THE TYPE A2+B2→2AB: A MONTE CARLO SIMULATION STUDY

2003 ◽  
Vol 14 (10) ◽  
pp. 1413-1426 ◽  
Author(s):  
K. M. KHAN ◽  
W. AHMAD ◽  
K. IQBAL
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Partial Pressure ◽  
Gas Phase ◽  
Monte Carlo Simulation Study ◽  
Thermal Mechanism ◽  
Single Transition ◽  
Mathematical Equations ◽  
Irreversible Phase Transitions ◽  
Kinetics Of

The kinetics of irreversible dimer–dimer reaction of the type A2+B2→2AB has already been studied through Monte Carlo simulation via a model based on Langmuir–Hinshelwood (thermal) mechanism. The results of this study are well known. There is single transition point (yC) at yB=0.5 (where yB is partial pressure of B2 dimer in gas phase), which separates the two poisoned states from each other. Here, we have studied this reaction on the basis of a nonthermal model, which involves the precursor motion of B2 molecule. The most interesting feature of this model is that it yields a steady reactive window. The phase diagram is similar to the ZGB model. The reactive window is separated by continuous and discontinuous irreversible phase transitions. The width of the reactive window depends upon the mobility of the precursors. The dependence of production rate on partial pressure of B2 is shown by simple mathematical equations in our model. Some interesting results are observed when reaction between precursors and chemisorbed B atoms is considered.

Monte Carlo simulation of gas phase polymerization of 1,3-butadiene. Part II: Kinetics optimization and confirmation

2003 ◽  
Vol 52 (2) ◽  
pp. 213-217 ◽  
Author(s):  
Jun Ling ◽  
Xufeng Ni ◽  
Yifeng Zhang ◽  
Zhiquan Shen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gas Phase ◽  
Gas Phase Polymerization

Gas‐phase methanol solvation of Cs+ : Vibrational spectroscopy and Monte Carlo simulation

1990 ◽  
Vol 93 (7) ◽  
pp. 4589-4602 ◽  
Author(s):  
Jeffrey A. Draves ◽  
Zaida Luthey‐Schulten ◽  
Wen‐Long Liu ◽  
James M. Lisy
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gas Phase ◽  
Vibrational Spectroscopy

MONTE CARLO SIMULATION OF THE ADSORBATE- ASSISTED ADSORPTION IN THE CASE OF CO/ZnO

2001 ◽  
Vol 08 (03n04) ◽  
pp. 353-360 ◽  
Author(s):  
U. BURGHAUS
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Surface Layer ◽  
Metal Oxides ◽  
Gas Phase ◽  
Surface Coverage ◽  
Adsorption Dynamics ◽  
Polar Surfaces

Recently, a detailed study of the adsorption dynamics of CO on metal oxides, i.e. for the polar ZnO surfaces, has been published [Becker et al., JCP113, 6334 (2000)]. For both polar surfaces, an increase in the adsorption probabilities with increasing surface coverage (adsorbate-assisted adsorption) has been observed. A Monte Carlo (MC) version of the so-called modified Kisliuk model is presented, which accounts for the main features observed experimentally. The model, which includes two fit parameters, is based on the differences in the mass differences in the mass mismatch of the gas phase species and the surfaces. Therefore, in particular, the polar surfaces of ZnO, which differ by the mass of the atoms in the first surface layer, are perfectly suited for discussing the proposed MC algorithm.

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