Membrane pollution analogue simulation analysis method

A technology of simulation analysis and membrane fouling, applied in the interdisciplinary field of material physics, it can solve the problems of increasing membrane replacement frequency, narrowing membrane pores, reducing membrane flux, etc., and achieves the effect of flexible method.

Active Publication Date: 2020-03-27
自然资源部天津海水淡化与综合利用研究所
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Problems solved by technology

However, in the actual operation process, the biggest obstacle limiting its application is the membrane fouling problem in the filtration process.
So far, ultrafiltration membrane fouling is mainly due to the fact that a large number of inorganic colloidal particles, dissolved organic macromolecules, and microorganisms in the sewage gradually deposit on the membrane surface due to adsorption, interception, etc. during the filtration process. Membrane pores are narrowed or blocked, resulting in a decrease in membrane flux and a sharp decline in membrane performance, which seriously ...

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Examples

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Embodiment 1

[0045] Example 1: Construction and calculation of the interaction model of polyvinylidene fluoride membrane-calcium carbonate-water solution

[0046] Building the initial state model of polyvinylidene fluoride (PVDF) membrane: First, define the repeating unit of PVDF head and tail atoms in the polymer creation module of Materials Studio software, use the Build Polymers / Repeat Unit / VDF tool, and name the initial polymer file as VDF. xsd; call the VDF.xsd file to build a polymer with a polymerization degree of 50, and use the BuildPolymers / Homopolymer / Chain Length / 50 tool to build a single-chain initial model; secondly, based on the Monte Carlo method (Amorphous Cell module / Amorphous Cell Calculation / Setup / Task / ConfinedLayer tool), fill in 100 chains, build the three-dimensional space configuration of the amorphous film of PVDF membrane, and set the void percentage of the polymer amorphous film according to the actual membrane pore structure; again, set On the basis of the abov...

Embodiment 2

[0051] Example 2: Construction and calculation of polyamide membrane-bovine serum albumin-water solution interaction model

[0052] Building the initial state model of polyamide (PAN) membrane: first, define the repeating unit of the first and last atoms of PAN in the polymer creation module of the Materials Studio software, and name the initial polymer file AN.xsd; call the AN.xsd file to construct the degree of polymerization as 100 polymers to construct the initial single-chain model; secondly, based on the Monte Carlo method, fill in 150 chains to build the three-dimensional space configuration of the amorphous film of the PAN film, and according to the actual membrane pore structure to build the PAN amorphous film The void percentage of the film is set; after that, the creation steps and tools are the same as those in Example 1---PVDF film initial state model building steps, and a PAN film structure model with a stable structure is obtained, named PAN.xsd.

[0053] Constr...

Embodiment 3

[0056] Example 3: Construction and calculation of cellulose acetate membrane-Escherichia coli-water solution interaction model

[0057] Construction of the initial state model of cellulose acetate (CA) membrane: first, define the repeating unit of the first and last atoms of CA in the polymer creation module of the Materials Studio software, and name the initial polymer file as CA-0.xsd; call the CA-0.xsd file , construct a polymer with a degree of polymerization of 80, and construct an initial model of a single chain; secondly, based on the Monte Carlo method, fill in 100 chains, build a three-dimensional space configuration of an amorphous film of a CA membrane, and adjust the structure according to the actual membrane pore structure. The established CA amorphous film is set for void percentage; after that, the creation steps and tools are the same as those in Example 1---PVDF membrane initial state model building steps to obtain a CA membrane structure model with a stable st...

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Abstract

The invention discloses a membrane pollution analogue simulation analysis method. The membrane pollution analogue simulation analysis method can determine a final optimization model through system calculation and optimization by building a classic polymer membrane, an inorganic membrane and other membrane material models and inorganic, organic, colloid, microorganisms and other conventional pollutant models, by means of a Materials Studio software polymer module function, and builds a calculation interface model for different water solutions on the basis of the final optimization model. Meanwhile, the membrane pollution analogue simulation analysis method carries out reliable structure optimization and energy calculation on a designed operation basic environment aperiodic system and periodic systems such as membrane materials and pollutants in combination with molecular mechanics and dynamics methods, and regulates and controls operating parameters to obtain a series of two-dimensionaland three-dimensional result parameters such as membrane surface parameters, molecular configuration parameters, interaction parameters and water body solution components under long-term operation. The membrane pollution analogue simulation analysis method can perform various types of simulation on different water bodies and different membranes, and is flexible, simple and novel.

Description

technical field [0001] The invention belongs to the interdisciplinary field of material physics and relates to a membrane pollution simulation analysis method. Background technique [0002] Membrane separation technology is widely used in the field of water treatment due to its easy operation, low energy consumption and high efficiency. However, in the actual operation process, the biggest obstacle limiting its application is the membrane fouling problem in the filtration process. So far, ultrafiltration membrane fouling is mainly due to the fact that a large number of inorganic colloidal particles, dissolved organic macromolecules, and microorganisms in the sewage gradually deposit on the membrane surface due to adsorption, interception, etc. during the filtration process. Narrowing or clogging of membrane pores leads to a decrease in membrane flux and a sharp decline in membrane performance, which seriously reduces the service life of the membrane, thereby greatly increas...

Claims

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Application Information

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IPC IPC(8): G06F30/20G16C10/00
CPCG16C10/00
Inventor 安子韩赵河立徐国荣徐克刘艳辉李强
Owner 自然资源部天津海水淡化与综合利用研究所
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