Method for simulating self-assembly behavior of rigid segmented block copolymer solution

A technology of rigid block and simulation method, which is applied in the fields of informatics, computer material science, instrumentation, etc., can solve problems such as the inability to effectively control the rigidity of polymer bonds, and achieve the effect of accurate calculation results and high operation efficiency

Active Publication Date: 2020-02-07
SOUTH CHINA UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] Aiming at the problem that the DPD simulation method cannot effectively control the rigidity of polymer bonds, the primary purpose of the present invention is to provide a simulation method for the self-assembly behavior of rigid block copolymer solutions, which can more accurately control the polymer intramolecular bonds. Rigidity, thereby simulating the self-assembled microstructure of rigid polymer molecules in a dispersion medium

Method used

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  • Method for simulating self-assembly behavior of rigid segmented block copolymer solution
  • Method for simulating self-assembly behavior of rigid segmented block copolymer solution
  • Method for simulating self-assembly behavior of rigid segmented block copolymer solution

Examples

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Embodiment 1

[0036] The present invention selects a rigid cellulose nanocrystal polymer brush (CNC-g-PCL-b-PDMAEMA) to simulate its self-assembly behavior in water.

[0037] The preparation steps of the cellulose nanocrystal polymer brush described in this implementation are as follows:

[0038](1) In a 100mL flask, weigh 1g of cellulose microcrystals and 15mL of sulfuric acid solution (64wt%), mix, stir and react at 35°C for 65min; 1 day until the pH of the distillate is stable at 5; afterward, use a Branson 450 sonicator to sonicate the product for 20 min at an amplitude of 60%, filter and freeze-dry at last, and the white powder obtained is cellulose nanocrystals ( CNC);

[0039] (2) The cellulose nanocrystals prepared in 0.5g step (1), 2gε-caprolactone, 0.02g Sn(Oct) 2 and 8mL of toluene were added to a 50mL dry eggplant-shaped bottle, put in a magnet, and after sealing, evacuate the argon three times; put the flask in an oil bath and heat it to 60°C and react at this temperature for...

Embodiment 2

[0078] The simulation method of self-assembly behavior of polyphenylene copolymer PS-b-P2VP-b-PEG in water, the preparation method of described PS-b-P2VP-b-PEG sees literature (Khanal A, Inoue Y, Yada M, et al. al. Synthesis of silicahollow nanoparticles templated by polymeric micelle with core-shell-coronastructure [J]. Journal of the American Chemical Society, 2007, 129 (6): 1534-1535). The specific steps of the simulation method are as follows:

[0079] (1) PS-b-P2VP-b-PEG polymer solution initial model construction;

[0080] Figure 5 (a) is a schematic diagram of PS-b-P2VP-b-PEG polymer coarse-grained structure and water coarse-grained structure, where PS-b-P2VP-b-PEG polymer and water coarse-grained structure are divided as follows : 1 polystyrene (PS) group for 1 PS bead, 1 poly 2-vinylpyridine group for 1 P2VP bead, 1 polyethylene glycol group for 1 PEG bead, 8 water The molecule is 1 W bead. Wherein the PS and P2VP groups are the rigid part of the polymer molecule...

Embodiment 3

[0099] The simulation method of the self-assembly behavior of the polypeptide copolymer PBLG-b-PEG in water, the specific steps are as follows:

[0100] The preparation method of the PBLG-b-PEG is shown in the literature (Li T, Lin J, Chen T, et al. Polymeric micelles formed by polypeptide graft copolymer and its mixtures with polypeptide block copolymer [J]. Polymer, 2006, 47 (13): 4485-4489).

[0101] (1) Initial model construction of PBLG-b-PEG polymer solution;

[0102] Figure 8 (a) is a schematic diagram of the coarse-grained structure of the polypeptide copolymer PBLG-b-PEG and the coarse-grained structure of water, wherein the division of the PBLG-b-PEG molecule and the coarse-grained structure of water is as follows: 1 polyglutamic acid Benzyl ester groups make 1 PBLG bead, 3 polyethylene glycol groups make 1 PEG bead, and 9 water molecules make 1 W bead. Wherein the PBLG group is the rigid part of the polymer molecule;

[0103] Use the Mesomolecule tool in the Ma...

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Abstract

The invention discloses a method for simulating the self-assembly behavior of rigid segmented block copolymer solution. The method is characterized in that rigidity of a segmented block is controlledby fixing a bond angle of the rigid segmented block of the rigid segmented block copolymer and adjusting elastic constants of bonds and a bond angle, so a self-assembly microstructure of rigid polymermolecules in solution is simulated. The method comprises steps of firstly, constructing an initial model of rigid polymer solution through Matrials Studio software; secondly, calculating a repulsiveforce parameter between beads in the rigid polymer molecular solution according to the solubility parameter; then, fixing the rigid segmented block bond angle, adjusting the elastic constants of the bonds and the bond angle so as to endow the polymer segmented block with rigid characteristics, and lastly, carrying out the dynamic relaxation process of the initial configuration of the rigid polymersolution to obtain a self-assembled structure of rigid polymer molecules. The method is advantaged in that rigidity of the intramolecular bonds of the polymer can be accurately controlled, and guidance and theoretical basis are provided for regulation and control of the self-assembly structure of the polymer.

Description

technical field [0001] The invention belongs to the field of dynamic simulation of dissipative particles, in particular to a method for simulating the self-assembly behavior of a rigid block copolymer solution. Background technique [0002] Compared with flexible polymer molecules, rigid polymer molecules can self-assemble to form nanostructures with completely different properties to achieve unique functions, and have a wide range of applications in the fields of drug carriers, gas separation membranes, and polymer semiconductors. For example, in the field of drug carriers, JiaxiaoXue et al. used rigid polybenzyl-L-glutamate-b-polyethylene glycol (PBLG-b-PEG) molecules to self-assemble to form rod-shaped nanoparticles with a helical surface to improve the resistance to Penetration ability of cancer cell membrane; Jiashu Sun et al. Controlling the ability to penetrate the cell membrane by changing the stiffness of nanoparticles with a polymer core and lipid outer layer struc...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C60/00
CPCG16C60/00Y02T90/00
Inventor 章莉娟徐建昌张静彭诗元温李阳
Owner SOUTH CHINA UNIV OF TECH
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