Branching macromolecule entanglement processing method and coarse graining simulation method

A technology of processing method and simulation method, applied in computational theoretical chemistry, instrumentation, informatics, etc., can solve difficult problems such as the study of rheological properties

Pending Publication Date: 2021-04-23
DALIAN POLYTECHNIC UNIVERSITY
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

Therefore, atomic and molecular-scale simulations are limited in time scales, making it difficult to study rheological properties

Method used

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  • Branching macromolecule entanglement processing method and coarse graining simulation method
  • Branching macromolecule entanglement processing method and coarse graining simulation method
  • Branching macromolecule entanglement processing method and coarse graining simulation method

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Embodiment 1

[0054] Such as figure 1 As shown, a branched polymer entanglement processing method provided by an embodiment of the present invention includes:

[0055] Step 100, establishing an initial sample of the branched polymer conformation.

[0056]In this step, the initial sample is based on Brownian dynamics, and the coarse-grained particles make the system reach an equilibrium state through the interaction of forces within a long period of time in each step. The initial sample is, for example, a three-arm symmetric star-branched polyethylene molecule, which can also be used in the coarse-grained simulation of branched polymer systems with other topological structures, for example, by changing the molecular weight of one of the side arms of the three-arm star polymer , the polymer topology gradually transitions from symmetric star to asymmetric star.

[0057] Step 200, updating the list of interaction pairs between coarse-grained particles.

[0058] Step 300, determining the phys...

Embodiment 2

[0080] Such as image 3 As shown, a branched polymer coarse-grained simulation method provided in an embodiment of the present invention includes: the branched polymer entanglement processing method provided in any embodiment of the present invention, after step 600, further includes:

[0081] Step 700, calculate the average force field and entanglement force, and use the first-order Langevin equation to describe and update the position of the sample; each step completes coordinate update and boundary condition inspection, and finally completes the loop output.

[0082] Among them, the cyclic output includes: the coordinates of each coarse-grained particle, the position of the entanglement point and the labels of the intertwined coarse-grained particles, and the force and velocity of each coarse-grained particle. After completing the cycle output, record the simulated sample conformation and force.

[0083] Step 800, using the information obtained from the loop output to anal...

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Abstract

The invention relates to the technical field of branching macromolecule coarse graining simulation, and provides a branching macromolecule entanglement processing method and a coarse graining simulation method, the branching macromolecule entanglement processing method comprises the following steps: 100, establishing a branching macromolecule conformation initial sample; 200, updating an interaction pair list among the coarse-grained particles; 300, determining physical entanglement points generated between chains in the interaction pair list in the coarse graining simulation process of the branched macromolecules; 400, preliminarily judging the position of a physical entanglement point; 500, updating the path of the interaction potential between the coarse-grained particles which interact with each other; 600, determining the final position of the physical entanglement point. According to the invention, the motion process of the branched polymer melt with a plurality of tangles can be effectively simulated.

Description

technical field [0001] The invention relates to the technical field of branched polymer coarse-grained simulation, in particular to a branched polymer entanglement processing method and a coarse-grained simulation method. Background technique [0002] The characteristics of polymers are closely related to their topological structures, so exploring the correspondence between polymer structures and properties and even functions is very important for designing and synthesizing molecules with different structures, creating and utilizing new materials with special properties, etc. significance. With the improvement of computer performance and the continuous development of theoretical technology, the simulation method has become a powerful means to study the properties of polymers. [0003] With the increase of branching degree and chain length, the polymer diffusion or conformational relaxation time increases very fast, and the kinetic process reaches the millisecond level or ev...

Claims

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Application Information

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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 刘俐肖双月于书文
Owner DALIAN POLYTECHNIC UNIVERSITY
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