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Paper Information

Journal:   IRANIAN POLYMER JOURNAL (ENGLISH)   APRIL 2005 , Volume 14 , Number 4 (58); Page(s) 387 To 393.
 
Paper: 

MONTE CARLO SIMULATION OF CHEMICAL GELATION USING A PERCOLATION KINETIC GELATION MODEL

 
 
Author(s):  GHIAS MAJID*, REY A.D., DABIR B., NIKAZAR M.
 
* DEPARTMENT OF CHEMICAL ENGINEERING, WONG BUILDING, MCGILL UNIVERSITY, MONTREAL, QUEBEC, CANADA
 
Abstract: 

A Monte Carlo approach based on kinetic gelation model is used to simulate the kinetics of non-linear free radical copolymerization of vinyl-divinyl monomer mixture or chemical gelation, and to characterize kinetic effects on polymerization statistics and microstructures. New algorithm for random selection of the next neighbour site in a self-avoiding random walk and efficient mechanisms of mobility of components are introduced to improve the universality of the predictions by removing commonly occurring simulation deficiencies due to early trapping of radicals. The model has the capability of predicting the onset of the sol-gel transition, and the effect of chemical composition on the transition point. It is shown that it is attain a better understanding of microstructure evolution and appearance of gel phase during polymerization and chemical gelation. Finally, an important benefit of the simulation method is its ability to characterize the system in which, the dominant combination reaction leads to highly branched structure.

 
Keyword(s): KINETIC GELATION MODEL, MICROSTRUCTURE, PERCOLATION THRESHOLD, TETRAFUNCTIONAL MONOMER, SELF-AVOIDING RANDOM WALK
 
References: 
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