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Simulation method for loading and releasing naphthalene molecules by pH response type block copolymer PAE-PEG

An analog method and copolymer technology, applied in special data processing applications, instruments, electrical digital data processing, etc., to achieve the effects of easy implementation, fast calculation, and accurate calculation results

Inactive Publication Date: 2018-08-03
CHINA UNIV OF PETROLEUM (EAST CHINA)
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, there are few reports on the theoretical research on the behavioral mechanism of loading and releasing hydrocarbon molecules in pH-responsive block copolymers.

Method used

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  • Simulation method for loading and releasing naphthalene molecules by pH response type block copolymer PAE-PEG
  • Simulation method for loading and releasing naphthalene molecules by pH response type block copolymer PAE-PEG
  • Simulation method for loading and releasing naphthalene molecules by pH response type block copolymer PAE-PEG

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Experimental program
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Embodiment 1

[0028] A simulation method for pH-responsive PAE-PEG copolymer loading and releasing naphthalene molecules, specifically comprising the following steps:

[0029] Step 1, construct the molecular structure,

[0030] According to the relevant experimental and theoretical literature of the pH-responsive copolymer poly-β amino ester-polyethylene glycol, the molecular structure formula of poly-β amino ester-polyethylene glycol, naphthalene, and water is obtained, and according to the hydrophilic and hydrophobic type of the molecular chain segment, the poly-β amino Structural formula of ester-polyethylene glycol, naphthalene, and water for coarse-grained beads division, poly-β amino ester-polyethylene glycol, naphthalene, water molecular structural formula and coarse-grained beads for division standards figure 1 , figure 2 and image 3 , figure 1 where n=9, m=1, image 3 Medium and coarse-grained water molecule beads contain 8 water molecules; secondly, according to the classi...

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Abstract

The invention discloses a simulation method for loading and releasing naphthalene molecules by a pH response type block copolymer PAE-PEG. By utilizing a dissipative particle dynamics simulation method, a molecular model of the copolymer PAE-PEG, naphthalene and water is built for observing naphthalene molecule loading and releasing behaviors of the copolymer PAE-PEG in different pH value environments. The method comprises the steps of firstly building a mixed solution model of copolymer PAE-PEG molecules, naphthalene molecules and water molecules through Materials Studio software; and secondly investigating the influence of the pH value on the naphthalene molecule loading and releasing behaviors of the copolymer PAE-PEG by utilizing methods such as an equilibrium configuration diagram, aradial distribution function and the like. The simulation method can interpret a behavior mechanism of loading and releasing the naphthalene molecules by the pH response type block copolymer from a microscopic perspective, and provides a certain theoretical guidance for research of efficient emulsification and demulsification of the pH response type block copolymer PAE-PEG.

Description

technical field [0001] The invention relates to the research field of pH-responsive block copolymer emulsification and demulsification, in particular to a simulation method for pH-responsive block copolymer PAE-PEG loading and releasing naphthalene molecules. Background technique [0002] With the development of material science, the research and application of polymer materials are becoming more and more extensive. A copolymer composed of two or more polymers with different structures and properties is called a block copolymer. It can design the molecular weight, chemical structure and composition of the block copolymer according to the needs. Due to the thermodynamic incompatibility of different blocks of block copolymers, well-ordered core-shell micelles can be obtained by self-assembly in selective media. The dense hydrophobic inner core of this kind of micelles is used for the loading of hydrophobic substances, which can greatly improve the solubility of the carrier. ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C10/00
Inventor 孙霜青黄智君翁选洲朱倩倩袁琮泰李春玲胡松青
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)