CN107563146A - It is a kind of to evaluate milipore filter and the method for small molecule organic pollution bond strength - Google Patents
It is a kind of to evaluate milipore filter and the method for small molecule organic pollution bond strength Download PDFInfo
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- CN107563146A CN107563146A CN201710967781.5A CN201710967781A CN107563146A CN 107563146 A CN107563146 A CN 107563146A CN 201710967781 A CN201710967781 A CN 201710967781A CN 107563146 A CN107563146 A CN 107563146A
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- small molecule
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Abstract
Milipore filter and the method for small molecule organic pollution bond strength are evaluated the present invention relates to a kind of.The structure of specially first constructive system, small molecule and the Conjugated free energy curve of ultrafiltration membrane surface absorbing unit are then calculated, calculates binding constant on this basis.Bonding mechanism is drawn by the analysis to cohesive process, and the optimization to absorbing unit provides theoretical direction.Result of calculation of the present invention is accurate, and can effectively reduce design cost, and significantly improves design efficiency, suitable for the prediction of ultrafiltration membrane surface absorbing unit and small molecule contaminants bond strength.
Description
Technical field
The invention belongs to the theoretical prediction technology in water treatment field, is related to a kind of evaluation milipore filter and the organic dirt of small molecule
Contaminate the method for thing bond strength.
Background technology
Running water is the most important drinking water source of China resident.It is more and more with the economic fast development with industry
Rivers and lakes turn into plant effuent discharge sewer；And in agricultural production, the agricultural chemicals and the chemical fertilizer that largely use also make water
Body serious eutrophication.These factors make to be full of substantial amounts of organic molecule pollutant in water source, cause various regions drinking water water
Source pollution situation runs down, the safe drinking water and health of serious threat to Chinese.
At present, the regular tap water handling process in China is based on coagulation, precipitation, filtering, sterilization, and this method is to go
For the purpose of the suspension in source water, colloid and pathogen etc., but it is poor to the removal effect of water source Organic substance in water.Cause
This, the organic molecule pollutant how reduced in water turns into new problem to be solved in water treatment.
Compared with conventional water purification technology, the membrane separation technique using ultrafiltration as representative can remove organic pollutants.Utilize
The Selective Separation of film realizes the separation, purifying, concentration of different component.Membrane separating method can shorten technological process, and equipment is taken up an area
Much smaller than the classic process units of equal disposal ability.Membrane separation technique is considered as one big in following drink water purifying field
Developing direction.Milipore filter can separate in molecular range to component, and the process is a kind of physical process, is not occurred
Phase transformation, without adding auxiliary agent.Milipore filter has higher clearance, but operating pressure to some organic molecule pollutants in water
Height, flux are relatively low.Therefore, it is necessary to which it is combined to overcome above mentioned problem with other methods.
By the direct-coupling adsorbing fiber on milipore filter, by the filtering sieving actoion and the suction-operated of fiber of milipore filter
It is integrated into simultaneously inside membrane module.By coordinating the two effects, it is possible to achieve to opposed polarity in drinking water and molecular weight
Comprehensive removal of organic pollution.
In order to realize to being adsorbed while opposed polarity organic molecule, it is to be understood that various organic molecule pollutants with it is more
The binding ability of kind adsorbing fiber, basis is provided for the selection of adsorbing fiber.If milipore filter is connect one by one in experiment aspect
The different fiber of branch, and absorption property is tested to the organic molecule of opposed polarity, not only waste time and energy, moreover, any of which
One step goes wrong, and can not all complete appraisal.Therefore, a kind of theoretic prediction methods are developed, directly in microcosmic point point
The binding ability of organic molecule pollutant and ultrafiltration membrane surface adsorbing fiber, can effectively reduce design cost, significantly in bleed
Design efficiency is improved, and the optimization for adsorbing fiber provides theoretical foundation with instructing with improving.
The content of the invention
The purpose of the present invention is to be directed to above-mentioned problem, there is provided a kind of theoretical prediction milipore filter and small molecule contaminants
The method of bond strength, so as to assess the operating efficiency of milipore filter.
To realize that technical scheme provided by the present invention comprises the following steps：
1) two kinds of small molecules are chosen respectively as water pollutant and the absorbing unit of ultrafiltration membrane surface, are passed through
ChemDraw and VMD modelings.
2) motion of molecular dynamics simulation software NAMD simulated systems in a solvent is used.Use in this procedure
Interaction in CHARMM position description systems between each molecule.Using periodic boundary condition.Moved using Langevin
Mechanics and the control of Langevin piston pressures, 298K and 1bar are maintained at by temperature and pressure.Calculated using Verlet r-RESPA
Method integrates to the equation of motion.All covalent bonds comprising hydrogen atom are limited using SHAKE algorithms.For nonbonding phase
Interaction uses application to block, and electrostatic interaction is handled using PME methods.
3) reaction coordinate is chosen, two small molecule knots are calculated using Adaptive biasing force method methods
Gibbs free during conjunction.
4) the Conjugated free energy constant of two small molecules is calculated by below equation.
The theoretical modeling method used in the present invention can predict small molecule contaminants and ultrafiltration membrane surface absorbing unit
Binding constant, it is a kind of green safe Forecasting Methodology without handling actual sample.Using existing simulation softward,
It can directly be predicted, and absorbing unit in milipore filter can be optimized and be improved according to result of calculation.Therefore, the present invention provides one
The quick material function appraisal procedure of kind.
Brief description of the drawings
Fig. 1 is two kinds of adsorption function monomeric acrylic octadecyl esters (ODA) and the propylene of bisphenol-A (BPA) and ultrafiltration membrane surface
The free energy curve figure that sour hydroxyl ethyl ester (HEA) combines.
Embodiment
To be best understood from the present invention, with reference to embodiment, the present invention is described in further detail, but of the invention
Claimed scope is not limited to the scope of embodiment expression.
Embodiment：
1) it is the pollutant small molecule in water, octadecyl acrylate (ODA) and hydroxy-ethyl acrylate to choose bisphenol-A (BPA)
(HEA) it is the adsorption function monomer of two kinds of ultrafiltration membrane surfaces.BPA, ODA and HEA pdb structures are built by ChemDraw.It is logical
The psf files that psfgen plug-in units in VMD build these three molecules are crossed, and three kinds of molecules are distinguished into solvent (water) using VMD softwares
Change.
2) motion using the individual system of molecular dynamics simulation software NAMD simulations two in a solvent.Use in this procedure
Interaction in CHARMM position description systems between each molecule.Using periodic boundary condition.Moved using Langevin
Mechanics and the control of Langevin piston pressures, 298K and 1bar are maintained at by temperature and pressure.Calculated using Verlet r-RESPA
Method integrates to the equation of motion.All covalent bonds comprising hydrogen atom are limited using SHAKE algorithms.For nonbonding phase
Interaction uses application to block, and electrostatic interaction is handled using PME methods.
3) it is reaction coordinate to choose distance between BPA and ODA, BPA and HEA barycenter, and BPA and ODA is calculated by ABF methods
Or the Gibbs free in HEA cohesive process.
4) aforementioned formula is substituted into, binding constant is calculated.
Fig. 1 is the free energy that bisphenol-A (BPA) combines with octadecyl acrylate (ODA) and hydroxy-ethyl acrylate (HEA) respectively
Curve map.The energy valley of free energy curve represents two kinds of materials and can adsorbed in figure, and its depth can be used for the combination for assessing compound
Intensity.It can be seen that there is an energy valley in BPA and ODA and HEA Conjugated free energy curve, and BPA with
ODA combination energy valley will be deeper than BPA and HEA combination energy valley.This explanation BPA and ODA combination is better than BPA and HEA combination,
Therefore, ODA is more easy to be suitable as BPA adsorption function monomer.This is due to be deposited in ODA between the alkyl chain and BPA molecules of length
In strong van der Waals interaction；And although the hydroxyl in HEA molecules can form hydrogen bond with BPA, this does not play leading work
With.
Claims (2)
1. a kind of evaluate milipore filter and the method for small molecule organic pollution bond strength, it is characterised in that：Choose two kinds small point
Son is modeled respectively as water pollutant and the absorbing unit of ultrafiltration membrane surface by ChemDraw and VMD；Using Molecule Motion
The motion of mechanical simulation software NAMD simulated systems in a solvent；Reaction coordinate is chosen, using Adaptive biasing
Force method methods calculate Gibbs free when two small molecules combine；Computation formula two small molecules of calculating
Conjugated free energy constant.
2. a kind of method for evaluating milipore filter and small molecule organic pollution bond strength according to claim 1, it is special
Sign is：The detailed process of the motion of described molecular dynamics simulation software NAMD simulated systems in a solvent is use
Interaction in CHARMM position description systems between each molecule, using periodic boundary condition, is moved using Langevin
Mechanics and the control of Langevin piston pressures, are maintained at 298K and 1bar by temperature and pressure, are calculated using Verlet r-RESPA
Method integrates to the equation of motion, all covalent bonds comprising hydrogen atom is limited using SHAKE algorithms, for nonbonding phase
Interaction uses application to block, and electrostatic interaction is handled using PME methods.
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| CN201710967781.5A CN107563146A (en) | 2017-10-17 | 2017-10-17 | It is a kind of to evaluate milipore filter and the method for small molecule organic pollution bond strength |
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| CN201710967781.5A CN107563146A (en) | 2017-10-17 | 2017-10-17 | It is a kind of to evaluate milipore filter and the method for small molecule organic pollution bond strength |
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Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110232953A (en) * | 2019-07-26 | 2019-09-13 | 中北大学 | A kind of 7- [4- (5- aryl -1,3,4- oxadiazoles)] bridged piperazine derivatives antioxidant activity predictor method |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN103558348A (en) * | 2013-11-18 | 2014-02-05 | 天津工业大学 | Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant |
| WO2014155894A1 (en) * | 2013-03-28 | 2014-10-02 | 株式会社日立製作所 | Reverse osmosis equipment performance calculation method, reverse osmosis equipment performance calculation device and program |
| CN105223123A (en) * | 2015-11-18 | 2016-01-06 | 天津工业大学 | A kind of theoretical modeling research method of polyvinylidene fluoride film nano surface hole working mechanism |
-
2017
- 2017-10-17 CN CN201710967781.5A patent/CN107563146A/en active Pending
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2014155894A1 (en) * | 2013-03-28 | 2014-10-02 | 株式会社日立製作所 | Reverse osmosis equipment performance calculation method, reverse osmosis equipment performance calculation device and program |
| CN103558348A (en) * | 2013-11-18 | 2014-02-05 | 天津工业大学 | Method for rapidly evaluating binding strength of ultrafiltration membrane and small organic molecular pollutant |
| CN105223123A (en) * | 2015-11-18 | 2016-01-06 | 天津工业大学 | A kind of theoretical modeling research method of polyvinylidene fluoride film nano surface hole working mechanism |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110232953A (en) * | 2019-07-26 | 2019-09-13 | 中北大学 | A kind of 7- [4- (5- aryl -1,3,4- oxadiazoles)] bridged piperazine derivatives antioxidant activity predictor method |
| CN110232953B (en) * | 2019-07-26 | 2023-05-02 | 中北大学 | Method for predicting antibacterial activity of 7- [4- (5-aryl-1, 3, 4-oxadiazole) ] piperazine derivative |
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Application publication date: 20180109 |