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Method for constructing cross-linked structure model of graphene oxide and polycarbodiimide by computer simulation

A polycarbodiimide and cross-linking structure technology, which is applied in computing, special data processing applications, instruments, etc., can solve the problems of difficulty in building a cross-linking structure model, uncontrollable reactivity, and long simulation time of the cross-linking reaction process.

Active Publication Date: 2018-11-20
UNIV OF SHANGHAI FOR SCI & TECH
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  • Abstract
  • Description
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Problems solved by technology

[0008] The purpose of the present invention is to provide a method for constructing graphene oxide and polycarbodiimide cross-linked cross-linked cross-linked polycarbodiimide by computer simulation in order to solve the above-mentioned technical problems such as difficult construction of complex cross-linked structure model, long simulation time of cross-linked reaction process, and uncontrollable reactivity. This method has the advantages of simple operation, short simulation time and controllable reactivity

Method used

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  • Method for constructing cross-linked structure model of graphene oxide and polycarbodiimide by computer simulation
  • Method for constructing cross-linked structure model of graphene oxide and polycarbodiimide by computer simulation
  • Method for constructing cross-linked structure model of graphene oxide and polycarbodiimide by computer simulation

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Embodiment 1

[0072] A method of using computer simulation to construct a crosslinked structure model of graphene oxide and polycarbodiimide, taking 2 graphene oxide molecules and 5 polycarbodiimide molecules to construct a crosslinked structure with a reactivity of 100% as an example , including the following steps:

[0073] (1) Use the Visualizer module in the MS software to construct the structures GO1 and NCN1 of graphene oxide molecules and polycarbodiimide molecules, respectively;

[0074] (2) Use the Forcite module in the MS software to perform energy minimization calculations on the two structure files GO1 and NCN1 obtained in step (1), respectively, and use the Smart Minimize method, the COMPASS molecular force field, and the Atom based non-bonding summation method , get the energy-optimal structures GO2 and NCN2 respectively;

[0075] (3), use the Amorphous Cell module in the MS software to carry out the structure mixing operation on the two structures GO2 and NCN2 obtained in st...

Embodiment 2

[0101] A method of using computer simulation to construct a crosslinked structure model of graphene oxide and polycarbodiimide, taking 5 graphene oxide molecules and 10 polycarbodiimide molecules to construct a crosslinked structure with a reactivity of 80% as an example , including the following steps:

[0102] (1) Use the Visualizer module in the MS software to construct the structures GO1 and NCN1 of graphene oxide molecules and polycarbodiimide molecules, respectively;

[0103] (2) Use the Forcite module in the MS software to perform energy minimization calculations on the two structure files GO1 and NCN1 obtained in step (1), respectively, and use the Smart Minimize method, COMPASS molecular force field, and Atom based non-bonding summation method , get the energy-optimal structures GO2 and NCN2 respectively;

[0104] (3), use the Amorphous Cell module in the MS software to carry out the structure mixing operation on the two structures GO2 and NCN2 obtained in step (2), ...

Embodiment 3

[0129] A method of using computer simulation to construct a crosslinked structure model of graphene oxide and polycarbodiimide, taking 1 graphene oxide molecule and 10 polycarbodiimide molecules to construct a crosslinked structure with a reactivity of 100% as an example , including the following steps:

[0130] (1) Use the Visualizer module in the MS software to construct the structures GO1 and NCN1 of graphene oxide molecules and polycarbodiimide molecules, respectively;

[0131] (2) Use the Forcite module in the MS software to perform energy minimization calculations on the two structure files GO1 and NCN1 obtained in step (1), respectively, and use the Smart Minimize method, the COMPASS molecular force field, and the Atom based non-bonding summation method , get the energy-optimal structures GO2 and NCN2 respectively;

[0132] (3), use the Amorphous Cell module in the MS software to carry out the structure mixing operation on the two structures GO2 and NCN2 obtained in st...

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Abstract

The invention discloses a method for constructing a cross-linked structure model of graphene oxide and polycarbodiimide by computer simulation. Firstly, a mixed structure of graphene oxide molecules and polycarbodiimide molecules is constructed by Materials Studio software, then the structure crosslinking is carried out by an xLink crosslinking program through energy minimization and molecular dynamics calculation, and finally the cross-linked structure model is obtained. The method for constructing the cross-linked structure model of graphene oxide and polycarbodiimide by computer simulationhas the characteristic of short simulation time, all operations can be calculated in parallel, and can be completed in a few hours depending on the number of parallel cores and the size of the system,thereby providing a reliable structure modeling method for the calculation and simulation of the complex crosslinking system.

Description

technical field [0001] The invention relates to a method for constructing a cross-linked structure model of graphene oxide and polycarbodiimide by using computer simulation, and belongs to the field of cross-linked polymers. Background technique [0002] Corrosion is one of the major challenges in industrial sectors such as metallurgy and transportation. The use of polymer anti-corrosion materials is one of the effective anti-corrosion methods. If the polymer forms a three-dimensional network crosslinked structure through a crosslinking reaction, its mechanical properties, thermal stability, wear resistance, solvent resistance and creep resistance are all improved to varying degrees. Graphene with a two-dimensional structure has attracted extensive attention due to its excellent properties. Graphene is chemically stable and has excellent barrier properties, so it can be dispersed into polymer anti-corrosion materials to form composite coatings, which has great potential fo...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 徐京城崔锦灿李静王玉娴卢杰杨俊和
Owner UNIV OF SHANGHAI FOR SCI & TECH
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