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Monte carlo molecular simulation research method for kinetic process of polymerization reaction

A polymerization reaction and molecular simulation technology, applied in the field of Monte Carlo molecular simulation research, can solve the problems of local aggregation of component units and high local concentration of component units, and achieve the effect of simple simulation programming

Inactive Publication Date: 2015-01-07
ANHUI UNIVERSITY
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Problems solved by technology

And due to the randomness of the Monte Carlo molecular movement, it may also cause the component units to gather locally, resulting in the phenomenon that the local concentration of the component units is too high

Method used

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  • Monte carlo molecular simulation research method for kinetic process of polymerization reaction
  • Monte carlo molecular simulation research method for kinetic process of polymerization reaction
  • Monte carlo molecular simulation research method for kinetic process of polymerization reaction

Examples

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Embodiment 1

[0025] Example 1: Monte Carlo simulation study on the kinetic process of free radical homopolymerization. The monomer concentration of the polymerization reaction system is 0.08 (v / v), the feed ratio of the initiator to the monomer is 0.064, and the reaction process is a one-time feed, regardless of any free radical transfer reaction that occurs during the polymerization process. The specific simulation steps are as follows:

[0026] (1) Establish a polymerization reaction model and set system parameters

[0027] at a volume of 50 3 In the space, monomer and initiator particles of corresponding concentration are evenly arranged. Set the initiator initiation probability Pi to 10 -6 , polymerization probability Pa=10 -3 , the polymerization termination reaction probability Pt=0.1, where the coupling termination and disproportionation termination occur with equal probability. In the non-bonding energy equation in the Monte Carlo energy Set κ=1.0kT, ζ=0.08kT, where kT is th...

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Abstract

The invention relates to a monte carlo molecular simulation research method for the kinetic process of polymerization reaction. The method comprises the step that the polymerization reaction simulation process is divided into two parts, namely, a systemic movement part and a polymerization reaction part; when in the polymerization reaction part, the occurrence probability of triggering, chain growth, chain transfer, chain termination and other elementary reactions are controlled through different reaction probability; when in the systemic movement part, a local-global concentration potential difference which shows the difference of the local concentration and the global concentration of components is introduced to determine the concentration distribution state of each unit component in the system, in order to realize the balanced distributing state of the component unit in the polymerization reaction process; the monte carlo energy criterion for controlling unit particle movement involves a chemical key part and a non-key part. The method is simple and efficient; the problem of non-uniform distribution of the component unit in the simulation system caused by the consumption of an initiator and a monomer under the polymerization reaction can be avoided, and the kinetic process of the experiment system can be really reflected by being compared with the traditional molecular simulation method.

Description

technical field [0001] The invention relates to a Monte Carlo molecular simulation research method of the polymerization kinetics process. Background technique [0002] Using computer simulation to study the kinetics of polymerization has important theoretical and practical significance for analyzing polymer composition, improving polymerization efficiency and designing chemical production routes. To study the kinetic process of polymerization reaction through experiments, it is difficult to realize continuous monitoring and accurate analysis due to the influence of factors such as operating conditions, detection technology and sampling interval. Computer simulation technology can instantaneously monitor all the information of the reaction system, which is the best way to study the kinetic process of polymerization reaction. Useful ways. [0003] The computer simulation research on the kinetic process of polymerization reaction has been applied in practice. Methods for stu...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 夏茹周清清陈鹏钱家盛苗继斌杨斌曹明
Owner ANHUI UNIVERSITY
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