Monte Carlo simulation of molecular weight distribution and copolymer composition in transamidation reaction of polyamides

2012 ◽  
Vol 125 (5) ◽  
pp. 3582-3590 ◽  
Author(s):  
Zhen Yao ◽  
Jia-Ming Sun ◽  
Qiang Wang ◽  
Guang-Da Zhou ◽  
Kun Cao
Keyword(s):  
Molecular Weight ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Molecular Weight Distribution ◽  
Weight Distribution ◽  
Copolymer Composition

Application of the Monte Carlo simulation method to the Investigation of the effect of chain-length-dependent bimolecular termination on ATRP

e-Polymers ◽  
2009 ◽  
Vol 9 (1) ◽  
Author(s):  
Mohammad Najafi ◽  
Vahid Haddadi-Asl ◽  
Mehdi Salami-Kalajahi ◽  
Hossein Roughani Mamaghani
Keyword(s):  
Molecular Weight ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Reaction Time ◽  
Chain Length ◽  
Molecular Weight Distribution ◽  
Rate Constant ◽  
Weight Distribution ◽  
Polymer Chains ◽  
Termination Rate

AbstractAn optimized and high-performance Monte Carlo simulation is developed to take thorough account of the influence of chain-length-dependent termination rate constant on polymer microstructure in ATRP. According to the simulation results, bimolecular termination rate constant sharply drops throughout the polymerization when chain length dependency is applied to the program. The dependence of on reaction time, as a common feature of ATRP, is almost linear. Moreover, the polymerization proceeds to higher conversion when the chain-length-dependent termination rate constant is applied to the simulation model. In addition, the plot of against reaction time is completely linear; also, the initiator is entirely decomposed at the early stages of the polymerization as the plot of CIagainst time shows. The concentration of the catalyst in lower oxidation state decreases first and then plateaus at higher conversion. Furthermore, the amount of Mtn Y/L used in the polymerization is lower when the chain-length-dependent termination rate constant is employed in the simulation. Finally, the peak of molecular weight distribution of polymer chains shifts toward higher molecular weight during the reaction. Besides, the molecular weight distribution broadens at higher conversion. However, the molecular weight distribution of polymer chains produced under conditions of applying chain-lengthdependent termination rate constant is narrower.

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