Method for testing ion diffusion coefficient at presence of electric field function based on molecular dynamics

A molecular dynamics and ion diffusion technology, applied in the field of ion diffusion coefficient testing under the action of electric field based on molecular dynamics, can solve the problems of easily polluted environment, time-consuming, low accuracy, etc., and achieves strong operability and time Short, accurate results

Active Publication Date: 2019-08-06
QINGDAO TECHNOLOGICAL UNIVERSITY +1
View PDF12 Cites 13 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] According to the above deficiencies in the prior art, the present invention provides a method for testing the ion diffusion coefficient under the action of an electric field based on molecular dynamics, which can effectively solve the time-consuming, cumbersome and complicated operations in the prediction of the chloride ion diffusion coefficient in the prior art. Inaccurate or easy to pollute the environment and other issues

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
  • Method for testing ion diffusion coefficient at presence of electric field function based on molecular dynamics
  • Method for testing ion diffusion coefficient at presence of electric field function based on molecular dynamics
  • Method for testing ion diffusion coefficient at presence of electric field function based on molecular dynamics

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0041] Such as Figure 1 ~ Figure 4 As shown, the method for ion diffusion coefficient under the action of an electric field based on molecular dynamics testing of the present invention includes constructing a C-S-H nanopore model, and lammps simulates and calculates 2000 frames of atomic trajectories, and analyzes it to obtain the mean square of ions under the action of an electric field Displacement, utilize Matlab programming to extract the mean square displacement of ion, further calculate the diffusion coefficient of ion by Matlab code programming according to Einstein's law of diffusion, realize the calculation to C-S-H nano-hole diffusion coefficient under the action of electric field with this, the implementation of the present invention can be according to Follow these steps:

[0042] The first step: first construct the C-S-H nanopore model. The molecular dynamics simulation software Materials Studio was used to construct the calcium silicate hydrate (C-S-H) model, f...

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

No PUM Login to view more

Abstract

The invention belongs to the technical field of a microscopic nano-material technology, and particularly relates to a method for testing an ion diffusion coefficient at presence of an electric field function based on molecular dynamics. The method comprises the following steps of constructing a calcium silicate hydrate (C-S-H) model based on molecular dynamics simulation software Materials Studio,and exporting a car,cor file; exporting a data file based on a large-scale atomic / molecular massively parallel simulator (lammps); wherein an LJ potential function is used for estimating a module size and a lowest value of a non-bonding junction effect potential energy; compiling an in file, and operating the in file; wherein the strength of the electric field which is applied to the model in anX-direction is mean square displacement value in calculating different electric field magnitudes; outputting a cl.msd file; and obtaining an ion diffusion coefficient according to an Einstein diffusion law through Matlab analysis and Origin drawing. The method can quickly and accurately predict a chloride ion diffusion coefficient of concrete without pollution.

Description

technical field [0001] The invention belongs to the technical field of microscopic and nanometer materials, in particular to a method for testing ion diffusion coefficient under the action of an electric field based on molecular dynamics. Background technique [0002] In recent years, in some codes for the durability design of concrete structures in my country, it is recommended to use the unsteady-state chloride ion rapid migration test method——RCM method to measure the chloride ion diffusion coefficient of concrete. Chloride ion is one of the main causes of steel bar corrosion in concrete, and its permeation and diffusion is an important parameter reflecting the ability of concrete to resist chloride ion intrusion and steel bar corrosion resistance. Generally, the chloride ion diffusion coefficient D t Said that at present, the main determination methods are natural diffusion method and electromigration test method, but both methods have their own shortcomings. [0003] T...

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
IPC IPC(8): G16C10/00G16C20/30
CPCG16C10/00G16C20/30Y02E60/00
Inventor 侯东帅张庆恩李萌萌王攀王鑫鹏
Owner QINGDAO TECHNOLOGICAL UNIVERSITY
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Try Eureka
PatSnap group products