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Method, system and equipment for simulating assembling behavior of polymer brush in solvent and medium

A technology of polymer brushes and simulation methods, which is applied in the field of molecular simulation, can solve the problems of inaccurate simulation methods, and achieve the effect of improving energy calculation accuracy and simulation accuracy

Pending Publication Date: 2022-02-25
SUZHOU INST OF TRADE & COMMERCE
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] In view of this, the present application provides a method, system, equipment and medium for simulating the assembly behavior of polymer brushes in a solvent, so as to solve the technical problem that the existing Monte Carlo simulation method is not accurate enough

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  • Method, system and equipment for simulating assembling behavior of polymer brush in solvent and medium
  • Method, system and equipment for simulating assembling behavior of polymer brush in solvent and medium
  • Method, system and equipment for simulating assembling behavior of polymer brush in solvent and medium

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Embodiment Construction

[0047] Preferred embodiments of the application are described in detail below in conjunction with the accompanying drawings, wherein the drawings constitute a part of the application and together with the embodiments of the application are used to explain the principles of the application and are not intended to limit the scope of the application.

[0048] In the description of the present application, "plurality" means two or more, unless otherwise specifically defined.

[0049] Reference herein to an "embodiment" means that a particular feature, structure, or characteristic described in connection with the embodiment can be included in at least one embodiment of the present application. The occurrences of this phrase in various places in the specification are not necessarily all referring to the same embodiment, nor are separate or alternative embodiments mutually exclusive of other embodiments. It is understood explicitly and implicitly by those skilled in the art that the ...

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Abstract

The invention relates to a method, system and equipment for simulating the assembling behavior of a polymer brush in a solvent and a medium, and the method comprises the steps: simulating the polymer brush and solvent molecules to establish an initial energy model of the polymer brush and the solvent molecules; discretizing the polymer brush and solvent molecules to correct the initial energy model to obtain a target energy model; dynamically simulating the discretized polymer brush and solvent molecules by using a Monte Carlo method, and determining that a mixed system of the corresponding polymer brush and solvent molecules reaches an energy equilibrium state based on the target energy model; and determining target performance parameters of the polymer brush according to the mixing system in the energy equilibrium state and a preset performance detection test. The simulation precision of the polymer brush can be effectively improved, so that the calculation precision of related performance parameters of the polymer brush is improved.

Description

technical field [0001] The present application relates to the technical field of molecular simulation, in particular to a method, system, equipment and medium for simulating the assembly behavior of polymer brushes in a solvent. Background technique [0002] Currently, polymer brush surfaces are ubiquitous in engineering applications and biomedicine. The study of the properties of the surface of polymer brushes, the interaction between it and the contact objects, and the self-assembly behavior induced thereby have an important guiding role for surface modification, bio-drug loading and so on. In the field of polymers, the research on polymer brushes has benefited from the development of chemical synthesis and technological means. The preparation of various grafted polymer brushes such as homopolymer brushes, block copolymer brushes, bottle brushes, etc. Research provides strong support. In the field of biophysics, the semi-flexible polymer chain structure can also be used ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G06F30/25G06F113/26G06F119/14
CPCG16C10/00G06F30/25G06F2119/14G06F2113/26
Inventor 李慧姝刘兴镯
Owner SUZHOU INST OF TRADE & COMMERCE