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Modeling and simulating method for degradation process of degradable high polymer material

A polymer material and degradation process technology, applied in the field of modeling and simulation of the degradation process of degradable polymer materials, can solve the problems that cannot reflect the degradation process of degradable polymer materials

Active Publication Date: 2016-08-17
UNIV OF SCI & TECH BEIJING
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the above modeling methods generally model the degradation process of degradable polymer materials from a single scale, which cannot reflect the real degradation process of degradable polymer materials.

Method used

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  • Modeling and simulating method for degradation process of degradable high polymer material
  • Modeling and simulating method for degradation process of degradable high polymer material
  • Modeling and simulating method for degradation process of degradable high polymer material

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Experimental program
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Embodiment 1

[0079] see figure 1 As shown, a method for modeling and simulating the degradation process of a degradable polymer material provided by an embodiment of the present invention includes:

[0080] S1, discretizing the macromolecular material into mesoscopic cells, wherein each cell contains at least one polymer chain;

[0081] In the embodiment of the present invention, for example, the macroscopic polymer material can be discretized into n×n mesoscopic cells / grids by means of cellular automata, such as figure 2 As shown, the mesoscopic model of polymer materials is established, and each cell includes at least one polymer chain, where n represents the number of grids in each column or row, and each grid represents a cell, located at the i-th The cell in the jth column of the row can be expressed as (i, j). The finer the mesh division, the smaller the scale and the greater the calculation amount. The divided cells form a dynamic / iterative evolution system through the physical a...

Embodiment 2

[0159] In the embodiment of the present invention, a 2mm disc made of degradable polymer polylactic acid (PDLLA) is placed in a phosphate slow-release solution (pH 7.4, 37°C), and the degradable polymer provided in the embodiment of the present invention is used to The modeling and simulation method of the material degradation process simulates the degradation process of the disc; wherein, the initial number average molecular weight (M n0 ) is 2.883×105g / mol, the rate constant of participating in the degradation reaction of the first microscopic polymer chain D. 0 =2×10-9m2 / week, D ε =1000×D 0 , the number of grids / cells in each column or row is n=1000. implement image 3 As shown in the flowchart, image 3 in, t s The time step used for the Monte Carlo method, Δt d The time step used for the diffusion equation, the crystallization phenomenon is not obvious in this embodiment, ignoring the crystallization, the execution steps can be simplified as:

[0160] 1) Initiali...

Embodiment 3

[0168] In the embodiment of the present invention, the degradation experiment of the degradable polymer PLLA in phosphate buffer (pH 7.4, 37°C) is taken as an example, and the modeling of the degradation process of the degradable polymer material provided by the embodiment of the present invention is used Simulate the degradation process of the polylactic acid with the simulation method. Among them, the initial data and calculation parameters are: monomer molecular weight M 0 =72g / mol, M n0 =2.003×104g / mol, initial crystallinity X c0 =0.448, the rate constant of participating in the degradation reaction of the first microscopic polymer chain week, the first predetermined threshold m=8, the number of grids / cells in each column or row n=1000, and the predetermined probability p=0.01.

[0169] In the embodiment of the present invention, the execution image 3 process, Figure 6(a)-Figure 6(g) It is a schematic diagram of the cell state changing with time during the simulati...

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Abstract

The invention provides a modeling and simulating method for the degradation process of a degradable polymer material. Modeling methods for coupling at three different scales including the microcosmic scale, the mesoscopic scale and the macroscopic scale are established for simulating the degradation process of the degradable polymer material. The method comprises the steps that firstly, the macroscopic polymer material is dispersed into mesoscopic cells, wherein each cell comprises at least one polymer chain; secondly, a microcosmic polymer chain degradation reaction is simulated on the cells to make the polymer chains in the cells broken and crystallized, and polymer chain breaking and crystallizing results are coupled to the corresponding cells to change the states and chain numbers of the corresponding cells; thirdly, diffusion of low polymers in the corresponding cells and dissolving of small molecules in the corresponding cells are simulated on the macroscopic scale, and the chain numbers and the molecular weights of the corresponding cells are updated; fourthly, the second step is carried out again to enter a next round of iteration to continue to simulate microcosmic polymer chain degradation reactions until preset ending conditions are met. The modeling and simulating method is suitable for the technical field of degradable polymer materials.

Description

technical field [0001] The invention relates to the technical field of degradable polymer materials, in particular to a modeling and simulation method for the degradation process of degradable polymer materials used in the fields of medical drug sustained release systems, tissue engineering scaffolds and the like. Background technique [0002] In recent years, biodegradable polymers, such as polylactic acid (polylactic acid, PLA), polyglycolic acid (PGA, Polyglycolic acid) and their copolymers, have been used in bioabsorbable suture materials, orthopedic fixation, The remarkable advantages in drug sustained release system and tissue engineering scaffold have attracted extensive attention. Screws made of degradable polymer materials (materials made of polymers, the degradable polymer materials are hereinafter referred to as polymer materials) (the screws are made of polymer materials and belong to polymer devices, ) is used for the fixation of fracture surgery. After the bon...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C20/10G16C20/70
Inventor 张桃红高晓浩周绍楠杨智勇张德政谢永红孙义阿孜古丽吴鑫泉
Owner UNIV OF SCI & TECH BEIJING