Abstract
Polymers are the products of processes and their microstructure can be changed significantly by the reactor systems employed, especially for nonlinear polymers. The Monte Carlo simulation technique, based on the random sampling technique, is used to explore the effect of reactor types on the branched polymer structure, formed through free-radical polymerization with simultaneous long-chain branching and scission, as in the case of low-density polyethylene synthesis. As a simplified model for a tower-type multi-zone reactor, a series of continuous stirred-tank reactors, consisting of one big tank and the same N-1 small tanks is considered theoretically. By simply changing the tank arrangement, various types of branched polymers, from star-like globular structure to a more randomly branched structure, can be obtained, while keeping the following properties of the final products, the monomer conversion to polymer, the average branching and scission densities, and the relationship between the mean-square radius of gyration and molecular weight.
Highlights
Nonlinear polymer formation under a kinetically controlled condition is, in general, history-dependent, and the history of every polymer molecule determines the properties of final product polymers
On the basis of such detailed structural information, it is possible to determine the viscoelastic properties of branched polymers [13]
The random sampling technique [8,9] is used to estimate the properties of final product polymers
Summary
Nonlinear polymer formation under a kinetically controlled condition is, in general, history-dependent, and the history of every polymer molecule determines the properties of final product polymers. When the scission reaction is involved together with long-chain branching, the time sequence of branching and scission must be properly accounted for This kind of reaction system cannot be fully represented by a simple set of population balance differential equations [3,4,5,6,7]. By application of Monte Carlo (MC) method, based on the random sampling technique [8,9], history-dependence of branching and scission can be fully accounted for [7,10,11,12] In this MC simulation method, the structure of each polymer molecule can be observed directly on the computer screen, and very detailed structural information can be obtained. On the basis of such detailed structural information, it is possible to determine the viscoelastic properties of branched polymers [13]
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