Looking for breakthrough ideas for innovation challenges? Try Patsnap Eureka!

A method for establishing a coarse-grained model of pigment carbon black 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, achieve the effects of avoiding waste, ensuring structural rigidity, and improving calculation speed

Active Publication Date: 2022-07-26
TAIYUAN UNIV OF TECH
View PDF0 Cites 0 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

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

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • A method for establishing a coarse-grained model of pigment carbon black based on martini force field
  • A method for establishing a coarse-grained model of pigment carbon black based on martini force field

Examples

Experimental program
Comparison scheme
Effect test

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 with reference to the embodiments and the accompanying drawings. It should be understood that the specific embodiments described herein are only used to explain the present invention, but not to limit the present invention. Below in conjunction with embodiment and accompanying drawing, technical scheme of the present invention is described in detail, but protection scope is not limited by this.

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

[0024] S1. Calculate the mass of the model pigment carbon black:

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

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

PropertyMeasurementUnit
particle diameteraaaaaaaaaa
particle diameteraaaaaaaaaa
particle diameteraaaaaaaaaa
Login to View More

Abstract

The invention provides a method for establishing a coarse-grained model of pigment carbon black based on Martini force field, which belongs to the technical field of nanometer chemical calculation; specifically, the coarse-grained model of spherical pigment carbon black is divided into a central bead and an outermost spherical shell-shaped bead. , define two types of beads in the Martini force field, assign molar mass and potential action parameters, and use bond connections on the connection between the central bead and the outermost spherical shell to ensure that the molecular dynamics simulation can be unchanged. It is small and does not collapse; since the entire coarse-grained model only has the outermost spherical shell-shaped beads and the central bead, which greatly reduces the number of beads, it can ensure the accuracy of molecular dynamics calculations while greatly reducing the amount of calculation, improving the The speed of calculation also avoids the waste of calculation.

Description

technical field [0001] The invention belongs to the field of nanometer chemical calculation, in particular 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 Martini force field. Background technique [0002] Industrial carbon black is mainly composed of carbon element and is a black powdery substance with high dispersibility. 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 other industries. [0003] When studying neutral inks with pigment carbon black as the main component, the movement of pigment carbon black and polymers such as dispersants and thickeners in solution and their rheological properties are the key issues of research. Molecular dynamics simulation is an important computer simulation method for solving many-body problems at the atomic ...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Patents(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
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Patsnap Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Patsnap Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com