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.
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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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