A simulation method for the effect of silicification degree on the intensity of silicon-bound heavy metal ions

Abstract

The invention discloses a method for simulating the influence of the degree of silicification on the strength of silicon-bound heavy metal ions. The degree of silicification is changed by means of molecular dynamics simulation to investigate the influence of the degree of silicification of silicic acid on the strength of the binding action of heavy metal ions. This method first simulates the equilibrium configuration of the solid-liquid system to study the distribution of heavy metal ions on the silica surface, and then uses parameters such as radial distribution function and mean square displacement to investigate the influence of the degree of silicification on the intensity of silicon-bound heavy metal ions.

Description

technical field [0001] The invention relates to the technical field of simulation of the influence on the ionic strength of silicon-bonded heavy metals, in particular to a simulation method for the influence of silicidation degree on the ionic strength of silicon-bonded heavy metals. Background technique [0002] Silicon is one of the essential elements for plant growth, which can improve the ability of plants to resist heavy metal stress, disease, radiation, drought and crop yield, and is beneficial to plant growth. In soil, it can adjust soil pH and fix heavy metals. After entering plants, it can stimulate the synthesis of antioxidant enzymes and chelate, precipitate and complex heavy metals. In addition, it can also change the occurrence form of heavy metals and regulate the expression of heavy metal transport genes, thereby inhibiting the migration of heavy metals from roots to plant stems. Therefore, silicon is made into silicon fertilizer and is widely used in rice cu...

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Problems solved by technology

However, the experimental method is difficult to explain the mechanism of action from the microscopic point of view, and the simulation method can supplement the insufficiency of the experimental means. Jang et al [Carbon, 2012, 50(3): 748-760.] used molecular dynamics to explore the effect of the degree of surface oxidation on ethylene Based on the influence of the distribution of vinyl ester resin on the surface of carbon nanofibers, the higher the degree of surface oxidation, the higher the concentration of vinyl ester resin on the surface of carbon nanofibers, the higher the degree of crosslinking by extracting the relative concentration distribution parameters; Hou et al [TheJournal of Physical Chemistry C,2017,121(25):13786-13797.] The migration of Na+ on the calcium silicate capillary was explored by molecular dynamics, and the binding effect of O on calcium silicate to Na+ was found to hinder Na+ through mean square displacement analysis. migration, using molecular dynamics to analyze the diffusion rate of substances to explain the adsorption mechanism of calcium silicate on Na+

In view of the fact that the research on plant silicon fertilizer binding heavy metal ions in the prior art rarely examines the influence of plant silicification degree, the industry urgently needs to develop a molecular dynamics simulation method to investigate the influence of silicification degree on the intensity of silicon binding heavy metal ions

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