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Pigment carbon black coarse graining model establishing method based on Martini force field

A technology of pigment carbon black and model building, applied in the field of nanochemical calculation, can solve problems such as calculation waste

Active Publication Date: 2021-05-07
TAIYUAN UNIV OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

Improve the calculation rate of molecular dynamics numerical simulation and solve the problem of calculation waste

Method used

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  • Pigment carbon black coarse graining model establishing method based on Martini force field
  • Pigment carbon black coarse graining model establishing method based on Martini force field

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Embodiment Construction

[0022] In order to make the technical problems, technical solutions and beneficial effects to be solved by the present invention clearer, the present invention will be further described in detail in combination with the embodiments and accompanying drawings. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention. The technical scheme of the present invention will be described in detail below in conjunction with the embodiments and accompanying drawings, but the scope of protection is not limited thereto.

[0023] A method for establishing a coarse-grained model of pigment carbon black based on a Martini force field, specifically comprising the following steps:

[0024] S1, calculate the quality of model pigment carbon black:

[0025] In this example, pigment carbon black with a particle size of 9 nm is used for coarse-grained model configuration, and the volume of pigment carbon b...

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Abstract

The invention provides a pigment carbon black coarse graining model establishing method based on a Martini force field, and belongs to the technical field of nanometer chemical calculation. Dividing a spherical pigment carbon black coarse graining model into a central bead and an outermost spherical shell-shaped bead, defining two types of beads in a Martini force field, assigning molar mass and potential action parameters, and connecting the central bead and the outermost spherical shell-shaped bead by adopting a key so as to ensure that the central bead and the outermost spherical shell-shaped bead are not reduced during molecular dynamics simulation; collapsing is avoided; Due to the fact that the whole coarse graining model is only provided with the spherical shell-shaped beads on the outermost layer and the central bead, the number of the beads is greatly reduced, the accuracy of molecular dynamics calculation can be guaranteed, meanwhile, the calculation amount is greatly reduced, the calculation speed is increased, and calculation waste is avoided.

Description

technical field [0001] The invention belongs to the field of nanometer chemical calculation, and in particular relates to a processing calculation of pigment carbon black, in particular to a method for establishing a coarse-grained model of pigment carbon black based on a Martini force field. Background technique [0002] Industrial carbon black is mainly composed of carbon elements. It is a highly dispersed black powdery substance. Its microcrystals have a quasi-graphite structure, and its "particles" are composed of nearly spherical or other irregularly shaped polymelts. Carbon black with coloring and toning as the main function is called pigment carbon black, which has unique properties compared with inorganic pigments and organic dyes, and is currently mainly used in plastics, inks, coatings, chemical fibers, leather, electrostatic copying, and shading paper and other industries. [0003] When studying the neutral ink with pigment carbon black as the main component, the...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G06F30/25G06F119/14
CPCG16C10/00G06F30/25G06F2119/14
Inventor 徐娜刘子璐吕耀东张瑾渊贺文云
Owner TAIYUAN UNIV OF TECH
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