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A Method for Predicting Copolymer Sequence Distribution in Radical Copolymerization System by Monte Carlo Simulation

A Monte Carlo simulation, free radical technology, used in special data processing applications, instruments, electrical digital data processing, etc.

Inactive Publication Date: 2011-12-21
FUDAN UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

The free radical polymerization system, especially the multi-component copolymerization system is a complex reaction system including multiple elementary reactions, and the traditional analytical processing cannot obtain information such as polymerization reaction kinetics, molecular weight distribution and copolymerization composition.

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  • A Method for Predicting Copolymer Sequence Distribution in Radical Copolymerization System by Monte Carlo Simulation
  • A Method for Predicting Copolymer Sequence Distribution in Radical Copolymerization System by Monte Carlo Simulation
  • A Method for Predicting Copolymer Sequence Distribution in Radical Copolymerization System by Monte Carlo Simulation

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Embodiment Construction

[0038] The present invention is exemplified for the copolymerization reaction system described in table 1, can obtain the sequence distribution of copolymer from the rate constant of elemental reaction, the mol ratio of monomer and initiator in the system is 200:1, and monomer M 1 with monomer M 2 The molar ratio of is 98.75:1.25, and the elementary reaction that the described system includes is: the decomposition reaction of initiator AIBN, decomposition rate constant K d 1.7×10 -5 the s -1 ,M 1 Free radicals and monomer M 1 growth response, growth rate constant K 11 5×10 4 L·mol -1 ·s -1 ; 1 Free radicals and monomer M 2 The growth response, the growth rate constant K 12 2×10 5 L·mol -1 ·s -1 ; 2 Free radicals and monomer M 2 Growth reaction rate constant for K 22 for 20 L·mol -1 ·s -1 ; 2 Free radicals and monomer M 1 growth response, growth rate constant K 21 10L·mol -1 ·s -1 ; 1 Free radical self-termination reaction, termination rate co...

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Abstract

The invention belongs to the field of macromolecular polymerization technology, and particularly relates to a method for predicting copolymer sequence distribution in a free radical copolymerization system by Monte Carlo simulation. In the invention, the Monte Carlo simulation method is adopted, which starts from the elementary reaction of copolymerization, does not need to consume a steady state, directly observes the conditions of various chemical species changing with time in the reaction system, and tracks and records the directions of all species in the system to obtain a time-changing function consisting of monomer conversion rate of copolymerization, number-average molecular weight, weight-average molecular weight, molecular weight distribution, copolymerization composition and the like. And the method predicts micro sequence distribution of the product according to a rate constant of the elementary reaction (the statistic data of the link segment length of each monomer, for example) to obtain a distribution curve indicating the link segment sequence distribution of the copolymerization product at different conversion-rate stages and better understand the copolymerization process and mechanism.

Description

technical field [0001] The invention belongs to the technical field of polymer polymerization, and in particular relates to a method for estimating the sequence distribution of copolymers in a radical copolymerization system. Background technique [0002] The polymerization reaction involving two or more monomers is called copolymerization, and the resulting product is a copolymer containing two or more monomer units. Due to the limited types of homopolymers, by copolymerizing with the second and third monomers, the structural properties of macromolecules can be improved, the variety can be increased, and the application range can be expanded, and the copolymers have better processing and use than monomer homopolymers Performance, with a wider range of commercial application value. Unlike homopolymerization, in copolymerization the copolymer composition and sequence distribution rise to the top of the list. In the copolymerization reaction, there is a problem of uneven dis...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 李长喜何军坡
Owner FUDAN UNIV
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