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

Method for predicting adsorption performance of modified montmorillonite based on molecular dynamics simulation and water treatment

A molecular dynamics and adsorption performance technology, applied in chemical property prediction, chemical instruments and methods, water/sewage treatment, etc. The effect of shortening the development cycle

Active Publication Date: 2020-09-18
CHINA JILIANG UNIV
View PDF7 Cites 4 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, in actual water treatment applications, the existence of water molecules will have a certain effect on the bottom surface distance of montmorillonite, and affect each component, which will have a certain impact on the adsorption results.

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 predicting adsorption performance of modified montmorillonite based on molecular dynamics simulation and water treatment
  • Method for predicting adsorption performance of modified montmorillonite based on molecular dynamics simulation and water treatment
  • Method for predicting adsorption performance of modified montmorillonite based on molecular dynamics simulation and water treatment

Examples

Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0020] The technical solutions of the present invention will be further described below in conjunction with specific examples, but the protection scope of the present invention is not limited to the following. The specific implementation is divided into the following steps:

[0021] Step 1: Construct an organically modified montmorillonite model and perform geometric optimization. The initial structure of the montmorillonite model and the unit cell parameters are According to the number of electrons between the layers, aluminum atoms are randomly replaced with magnesium atoms in a certain proportion, and three different surfactants (hexadecyltrimethylammonium ion, decayltrimethylammonium ion, tetramethylammonium ion) Ions), water molecules and pollutant models (tetracycline);

[0022] Step 2: Calculate the molecular weight of water and pass according to experiment d 001 The value and CTMA volume estimate the volume of water molecules in the interlayer domain, and calculate the num...

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 discloses a method for predicting adsorption performance of modified montmorillonite based on molecular dynamics simulation and water treatment. According to the method, a GROMACS software package is adopted, simulation and analysis of antibiotic adsorption of montmorillonite are provided in software, modeling is performed according to chemical substances required in simulation, simulation calculation is performed in combination with parameters in an experiment, and an obtained simulation result is analyzed. By utilizing a molecular dynamics simulation method, the effect of an adsorption experiment can be visually found in snapshot of the simulation result, an experiment mechanism analysis and judgment can be carried out on the experiment in a simulation range by combining aself-diffusion coefficient, a density distribution function and a radial distribution function, and the modified montmorillonite with the optimal performance is found out by taking the result as a result. According to the invention, the adsorption mechanism of organic montmorillonite for adsorbing organic matters in an experiment can be verified, the adsorption performance of organic modified montmorillonite is facilitated, the adsorption efficiency is improved, theoretical reference is provided for design, research and development and structure optimization of organic pollutant adsorption materials, and the research and development period is shortened.

Description

Technical field [0001] The invention relates to the field of water treatment and molecular simulation, and in particular to a prediction method for exploring the adsorption performance of pollutants on modified montmorillonite. Background technique [0002] In recent years, the unreasonable discharge of urban domestic sewage and industrial and agricultural wastewater has resulted in the emergence of residual drugs and personal protective products in water bodies, among which organic pollutants have been detected with the highest frequency. Residues of organic pollutants in the water have a significant impact on the environmental quality of surface water, thereby threatening human health and environmental safety. This is increasingly in conflict with people's demand for high-quality water. Organic pollutants are difficult to degrade in water and are difficult to treat. After a series of traditional water treatments such as physical chemistry and biological methods, sometimes they...

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 Applications(China)
IPC IPC(8): B01J20/12C02F1/28G16C10/00G16C20/30G16C20/70G16C60/00C02F101/30
CPCB01J20/12C02F1/281G16C10/00G16C20/70G16C20/30G16C60/00C02F2101/30
Inventor 沈秋丁涛沈佳玲
Owner CHINA JILIANG UNIV
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