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Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant

A combination of strength and ultrafiltration membrane technology, applied in the field of water treatment, can solve the problems of inability to evaluate work completion, time-consuming and laborious, etc., and achieve the effect of a rapid material function evaluation method

Inactive Publication Date: 2014-02-05
TIANJIN POLYTECHNIC UNIV
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Problems solved by technology

At the experimental level, if the ultrafiltration membrane is grafted with different fibers one by one, and the adsorption performance of small organic molecules with different polarities is tested, it will not only take time and effort, but also, if there is a problem in any step, the evaluation work will not be completed.

Method used

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  • Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant
  • Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant

Examples

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Embodiment

[0018] 1) Select bisphenol A (BPA) as the small pollutant molecule in water, and octadecyl acrylate (ODA) and hydroxyethyl acrylate (HEA) as the adsorption functional monomers on the surface of the two ultrafiltration membranes. The pdb structures of BPA, ODA and HEA were constructed by ChemDraw. The psf files of these three molecules were constructed through the psfgen plug-in in VMD, and the three molecules were solvent (hydrated) using VMD software.

[0019] 2) Use the molecular dynamics simulation software NAMD to simulate the movement of the two systems in the solvent. In this program, CHARMM standpoint is used to describe the interaction between molecules in the system. Apply periodic boundary conditions. Temperature and pressure were maintained at 298K and 1 bar using Langevin kinetics and Langevin piston pressure control. The equations of motion were integrated using the Verlet r-RESPA algorithm. The SHAKE algorithm was used to restrict all covalent bonds containin...

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Abstract

The invention relates to a method for predicting the binding strength of an ultrafiltration membrane surface adsorption unit and a small molecular pollutant. The method particularly comprises the steps of firstly, constructing a structure of a system; then calculating a binding free energy curve of a small molecule and the ultrafiltration membrane surface adsorption unit, and on this basis, figuring out a binding constant. A binding mechanism is obtained by analyzing a binding process, and a theoretical direction is provided for the optimization of the adsorption unit. Results indicate that the calculating result obtained by using the method is accurate, the design cost can be effectively reduced, and the design efficiency is remarkably improved. Thus the theoretical method provided by the invention can be used for predicting the binding strength of the ultrafiltration membrane surface adsorption unit and the small molecular pollutant.

Description

technical field [0001] The invention belongs to the theoretical prediction technology in the field of water treatment, and relates to the problem of evaluating the efficiency of the ultrafiltration membrane unit. Background technique [0002] Tap water is the main source of drinking water for Chinese residents. With the rapid development of economy and industry, more and more rivers and lakes have become sewers for factory sewage discharge; and in agricultural production, the extensive use of pesticides and chemical fertilizers has also caused serious eutrophication of water bodies. These factors make the water source full of a large number of organic small molecule pollutants, leading to the gradual deterioration of the drinking water source pollution situation in various places, and seriously threatening the drinking water safety and health of the Chinese people. [0003] At present, the conventional tap water treatment process in my country is mainly based on coagulation...

Claims

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Application Information

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IPC IPC(8): G01N33/00
Inventor 卞希慧代昭魏俊富
Owner TIANJIN POLYTECHNIC UNIV
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