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Monte Carlo Simulation Method of Batch-feeding Process Conditions in Copolymerization

A technology of Monte Carlo simulation and process conditions, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve problems such as uneven distribution of chain segments and content reduction

Inactive Publication Date: 2011-12-28
FUDAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, for the copolymerization reaction of monomers with a large difference in reactivity ratio, the composition of the copolymers generated in the early and late stages of the copolymerization is not consistent, and there is a problem of uneven distribution of chain segments, which is mainly due to the growth rate constant of the monomers in the copolymerization reaction. Different, the monomer with a large growth rate constant will be consumed quickly in the copolymerization reaction, and will be consumed in a large amount in the early stage of copolymerization, and the content of this monomer in the copolymer produced in the late stage of copolymerization will be greatly reduced

Method used

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  • Monte Carlo Simulation Method of Batch-feeding Process Conditions in Copolymerization
  • Monte Carlo Simulation Method of Batch-feeding Process Conditions in Copolymerization
  • Monte Carlo Simulation Method of Batch-feeding Process Conditions in Copolymerization

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Embodiment 1

[0051] Example 1 The present invention is further described through this example, in this example monomer M 2 For the copolymerization reaction system that is added in six batches, the addition time and the addition amount are respectively: 0 minutes, add M 2 42% of the total; add M in 21 minutes 2 18% of the total; add M in 42 minutes 2 14% of the total; 63 minutes to add M 2 10% of the total; 84 minutes to add M 2 10% of the total; add M in 105 minutes 2 6% of the total. .The molar ratio of the monomer and the initiator in the system is 200:1, the monomer M 1 with monomer M 2 The molar ratio is 98.75:1.25, and the elementary reaction that the described system includes is: the decomposition reaction of 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...

Embodiment 2

[0057] Example 2 The present invention is further described through this example, in this example monomer M 2 For the copolymerization reaction system that was added in ten batches, the addition time and the addition amount were respectively, and M was added in 0 minutes 2 36% of the total; add M in 10 minutes 2 9% of the total; add M in 20 minutes 2 8% of the total; add M in 30 minutes 2 8% of the total; add M in 41 minutes 2 8% of the total; 52 minutes to add M 2 6% of the total, add M at 63 minutes 2 6% of the total; 74 minutes to add M 2 4% of the total; add M in 85 minutes 2 4% of the total; 103 minutes to add M 2 4% of the total. The molar ratio of monomer and initiator in the system is 200:1, 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 grow...

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Abstract

The invention belongs to the technical field of high-polymer polymerization, and in particular relates to a Monte Carlo simulation method of a batch charging process condition in copolymerization. The Monte Carlo simulation method is based on an elementary reaction of copolymerization; rapidly consumed monomers in the stimulation are added into a copolymerization system according to different conditions comprising adding time, adding times and adding quantity; the concentration ratio of two monomers in the reaction process is kept unchanged; the copolymerization combination and sequential distribution of a copolymerization product are obtained through the stimulation method; the influence of the batch charging process condition on the sequential distribution of a copolymer is inspected, so as to obtain a best batch charging process condition, thus leading the sequential distribution of the copolymer in the free radical copolymerization to be more uniform.

Description

technical field [0001] The invention belongs to the technical field of macromolecular polymerization, and in particular relates to a Monte Carlo simulation method for batch-feeding process conditions in a copolymerization reaction. Background technique [0002] The polymerization reaction involving two or more monomers is called copolymerization, and the resulting product contains a copolymer of two or more monomer units. Copolymerization can greatly improve the ability to synthesize polymers with special properties, which has wider commercial application value. However, for the copolymerization reaction of monomers with a large difference in reactivity ratio, the composition of the copolymers generated in the early and late stages of the copolymerization is not consistent, and there is a problem of uneven distribution of chain segments, which is mainly due to the growth rate constant of the monomers in the copolymerization reaction. Different, the monomer with a large grow...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 李长喜何军坡
Owner FUDAN UNIV
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