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

Monte Carlo simulation of gas phase polymerization of 1,3-butadiene Part I. Modeling and programming

Polymer ◽  
2000 ◽  
Vol 41 (24) ◽  
pp. 8703-8707 ◽  
Author(s):  
Jun Ling ◽  
Xufeng Ni ◽  
Yifeng Zhang ◽  
Zhiquan Shen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gas Phase ◽  
Gas Phase Polymerization

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.

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
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