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Method for describing structure-activity evolution of polyurethane material through molecular simulation technology

A polyurethane material and molecular simulation technology, which is applied in the field of chemical computer simulation calculation and polyurethane polymer materials, can solve problems such as high consumption, reduce cycle and cost, and optimize the production process.

Pending Publication Date: 2022-01-28
EAST CHINA UNIV OF SCI & TECH
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  • Abstract
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AI Technical Summary

Problems solved by technology

Effectively overcome the shortcomings of long experiment period and high consumption

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0031] specific implementation plan

[0032] (1) Construction of all-atom component model of polyurethane polymer

[0033] First, the ring-opening model of the monomer 3,3-bis(azidomethyl)oxetane (BAMO) and tetrahydrofuran (THF) was established, and a 10 degree of polymerization containing BAMO and THF was established through the Build Polymers tool of Materials Studios Diblock copolymers are used as adhesive materials; Forcite->Geometry Optimization is performed on the polymer chain, and the COMPASSII force field is selected to obtain a more reasonable molecular structure; then a chain extender (diethylene glycol ), crosslinking agent (trimethylolethane) and curing agent (2,4-toluene diisocyanate) and other small molecule additives, the structure is also optimized to obtain a more reasonable molecular configuration; through such steps, you can get The all-atom model of the four components; and the hydroxyl oxygen atom in each component is marked as "R1", and the isocyanate c...

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PUM

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Abstract

The invention relates to a method for describing structure-activity relationship evolution of a polyurethane high polymer material through a molecular dynamics simulation technology. According to the method, a relatively reasonable initial mixing model is constructed, and a truncation radius and a labeled atom are taken as reflection criteria, so that a set of method related to the random bonding model of the polyurethane high polymer material is established. Technical support is provided for research on structural evolution and performance evolution in the reaction process of the polyurethane material, and meanwhile, a thought is provided for construction of some relatively complex random models. According to the invention, the linear correlation between the glass transition temperature and Young modulus of the polyurethane material and the reactivity is proved by calculating the evolution of the glass transition temperature of the polyurethane material with different reactivity and simulating uniaxial tension. And meanwhile, the feasibility of the modeling method of the polyurethane random crosslinking model is also proved.

Description

technical field [0001] The invention relates to the fields of chemical computer simulation calculation and polyurethane polymer materials, in particular to a method for establishing a polyurethane random crosslinking network model and its structure-effect evolution by molecular simulation technology. Background technique [0002] Polyurethane polymer is a widely used material, commonly used in automobiles, rocket and missile propulsion, transportation, infrastructure and other fields. Traditional polymer materials often need to add specific components to form polymer composites to meet the needs of production and life, and polyurethane polymers are no exception. However, due to the strong correlation of components, interface effects and multi-scale effects of multi-interface composite materials, the forming process is slow and various effects are interlaced. It is impossible to describe the structure-property evolution relationship of such materials purely from the macro sc...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 徐小飞王轩赵双良
Owner EAST CHINA UNIV OF SCI & TECH
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