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

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...

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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

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