Method for realizing regulation and control of interfacial polymerization reaction miscible zone by surfactant based on molecular dynamics simulation

Abstract

The invention discloses a method for regulating and controlling a miscible region of an interfacial polymerization reaction by a surfactant based on molecular dynamics simulation, and relates to the technical field of reverse osmosis membrane preparation. The method for regulating and controlling the interfacial polymerization reaction miscible region by the surfactant based on molecular dynamics simulation comprises the following steps: constructing a molecular model by adopting Materials Studio simulation software, and carrying out structure optimization, vertical field matching and charge matching; constructing an aqueous phase lattice and an organic phase lattice and carrying out structure optimization; constructing a two-phase system and carrying out structure optimization; molecular dynamics simulation is carried out, a system added with the surfactant is analyzed, the influence of the surfactant as a water phase additive on the depth of the miscible zone in the interfacial polymerization reaction process is verified, and the regulation and control effect of the surfactant on the depth of the miscible zone in the interfacial polymerization reaction is predicted.

Description

Technical Field

[0001] The present invention relates to the technical field of reverse osmosis membrane preparation, and more specifically to a method for realizing the regulation of the miscible region of an interfacial polymerization reaction by a surfactant based on molecular dynamics simulation. Background Art

[0002] With the increasing demand for high-quality water resources, reverse osmosis membranes have become the most mainstream membrane separation technology for water purification processes due to their high separation efficiency. As the main type of reverse osmosis membrane, the customization of each layer of the polyamide thin film composite membrane can enable the reverse osmosis membrane to meet the needs of different application fields. The polyamide separation layer, which plays a decisive role in the membrane separation performance, is supported by a porous ultrafiltration base membrane and has a relatively simple preparation method, which makes it have excellent separation performance and low economic cost. However, the improvement of the permeability and selectivity of the reverse osmosis membrane is still limited by the inherent morphology and structure of the polyamide separation layer. Therefore, by controlling the structure of the polyamide separation layer, developing a polyamide separation layer with ideal separation performance and permeability is the key to breaking the status quo of reverse osmosis membranes.

[0003] The polyamide separation layer is prepared by interfacial polymerization. The amine monomer (usually m-phenylenediamine) in the aqueous phase and the acyl chloride monomer (usually trimesoyl chloride) in the organic phase react at the water-organic interface to form a polyamide separation layer. Due to the high reactivity of m-phenylenediamine, the interfacial polymerization reaction is quite violent and difficult to control, which increases the difficulty of designing the required polyamide separation layer structure morphology, especially for the setting of parameters during the interfacial polymerization reaction. It is generally believed that the solubility of the amine monomer in the aqueous phase in the organic phase is greater than the solubility of the acyl chloride monomer in the aqueous phase, and the interfacial polymerization reaction will occur on the organic phase side. Therefore, the miscible zone formed between the aqueous phase solvent and the organic phase solvent is of decisive significance for the interfacial polymerization reaction. A large number of studies have emerged to regulate the interfacial polymerization reaction by changing the miscible zone formed between the two phases. For example, adding co-solvents, surfactants, etc. can change the solubility difference and interfacial tension between the two phases, and then change the properties of the miscible zone to achieve the regulation of the interfacial polymerization reaction. Although corresponding studies have proved that adding different additives can effectively change the properties of the miscible zone, there is still a lack of corresponding molecular level research.

[0004] Based on the above problems, the present invention uses molecular dynamics simulation to confirm the effect of adding surfactants in the water phase on the miscible zone during the interfacial polymerization reaction, and explains the mechanism of the effect of surfactants of different structures on the width of the miscible zone in the interfacial polymerization reaction, thereby achieving the regulation of the polyamide layer structure of the reverse osmosis membrane. Compared with other regulation methods, the method of the present invention can more clearly understand the change of the width of the miscible zone caused by the functional groups contained after adding surfactants at the molecular level, and provide a theoretical basis for the surfactant to regulate the width of the miscible zone to affect the interfacial polymerization reaction. Summary of the invention

[0005] The present invention aims at the problem that the structure of the polyamide selective layer of the reverse osmosis membrane is difficult to control, and proposes a method for realizing the depth control of the miscible zone of the interfacial polymerization reaction by a surfactant based on molecular dynamics simulation. The present invention is achieved by a method for realizing the depth control of the miscible zone of the interfacial polymerization reaction by a surfactant based on molecular dynamics simulation, comprising the following steps:

[0006] (1) Construct molecular structure models of water, organic solvents, m-phenylenediamine, trimesoyl chloride, and surfactants in Materials Studio software;

[0007] (2) Optimize the structure of the constructed molecular structure models respectively;

[0008] (3) Matching positions and charges of molecular structures that are already in the lowest energy state after structural optimization;

[0009] (4) constructing an aqueous phase lattice and an organic phase lattice according to the components in the actual aqueous phase solution and the organic phase solution respectively;

[0010] (5) Structural optimization of the aqueous phase lattice and the organic phase lattice with the lowest energy frame number;

[0011] (6) constructing a water-organic two-phase system;

[0012] (7) Molecular dynamics simulation was performed on the constructed water-organic two-phase box to obtain a method for regulating the miscible zone of the interfacial polymerization reaction.

[0013] Furthermore, in step (1), the surfactant is one or both of sodium dodecyl sulfate and sodium dodecylbenzene sulfonate, and the organic solvent is one or more of n-hexane, n-heptane, n-octane, and isoparaffin series solvents.

[0014] Furthermore, in step (2), the Forcite module is selected, the target task is set to GeometryOptimization, the optimization quality is set to one of Coarse, Medium, Fine, and Ultra-fine, and the number of iterations is set to one of 4000, 5000, and 6000.

[0015] Furthermore, in step (3), the position matching is COMPASSII, the charge selection is Forcefieldassigned, the matching quality is one of Coarse, Medium, Fine, and Ultra-fine, and the cutoff radius is A value in .

[0016] Furthermore, in step (4), the Amorphous Cell module is selected, the target task is set to ConfinedLayer, the lattice type is set to orthorhombic, and the output configuration is one of 10 to 50. When constructing the aqueous phase lattice, water molecules, m-phenylenediamine molecules, and surfactant molecules are used as components of the aqueous phase lattice, and trimesoyl chloride and n-hexane are used as components of the organic phase lattice when constructing the organic phase lattice. The position matching is COMPASS II, the charge selection is Forcefield assigned, and the optimization quality is one of Coarse, Medium, Fine, and Ultra-fine.

[0017] Furthermore, in step (5), the frame number with the lowest energy output in step (4) is subjected to structural optimization. Under the Forcite module, the target task is set to Geometry Optimization, the optimization quality is one of Coarse, Medium, Fine, and Ultra-fine, the number of iterations is one of 4000, 5000, and 6000, the stance matching is COMPASSII, and the charge selection is Use current.

[0018] Furthermore, in step (6), the water-organic lattice after structural optimization in step (5) is used as the two layers for constructing the two-phase system. In the Build layer setting, the water phase lattice is defined as the base layer and set to Layer1, and the organic phase lattice is defined as the second layer and set to Layer2. In Layer Details, the vacuum layer size of Layer2 is set to A value in is used to construct a water-organic two-phase system.

[0019] Furthermore, in step (7), under the Forcite module, the target task is set to Dynamics, the optimization quality is one of Coarse, Medium, Fine, and Ultra-fine, the ensemble selection is NVT, the temperature is set to 298K, the total calculation time is one of 1000, 5000, and 10000ps, the total step is one of 1000000, 5000000, and 10000000, and one configuration is output every 2000 steps. The position matching is COMPASS II, the charge selection is Forcefieldassigned, the matching quality is one of Coarse, Medium, Fine, and Ultra-fine, and the truncation radius is After the run, the energy stable configuration is selected for relative abundance and mean square displacement analysis.

[0020] The present invention has the advantages that:

[0021] In order to achieve the regulation of the structure of the polyamide layer of the reverse osmosis membrane, the present invention adds a surfactant as an additive to the water phase based on the means of molecular dynamics simulation, verifies the influence of surfactants of different structures on the width of the miscible zone and the diffusion of m-phenylenediamine, and verifies the change in the width of the miscible zone from the change in the relative abundance curve. The calculation method proposed in the present invention for the influence of surfactant structure on the width of the miscible zone during the interfacial reaction can clearly understand the specific role of surfactants in regulating the interfacial polymerization reaction from a molecular level, and can provide an applicable method for designing surfactants of different structures for regulating the interfacial polymerization reaction. BRIEF DESCRIPTION OF THE DRAWINGS

[0022] Figure 1 The water-organic two-phase system constructed by the present invention does not contain any surfactant in the water phase;

[0023] Figure 2 The present invention constructs a water-organic two-phase system in which sodium lauryl sulfate is added to the water phase;

[0024] Figure 3 The water-organic two-phase system constructed by the present invention is a water phase with sodium dodecylbenzene sulfonate added thereto;

[0025] Figure 4 This is an analysis diagram of the mean square displacement calculated for m-phenylenediamine in the water phase without adding a surfactant in the present invention;

[0026] Figure 5 This is an analysis diagram of the mean square displacement calculated for m-phenylenediamine after sodium dodecyl sulfate is added to the aqueous phase of the present invention;

[0027] Figure 6This is an analysis chart of the mean square displacement calculated for m-phenylenediamine after sodium dodecylbenzenesulfonate is added to the water phase of the present invention;

[0028] Figure 7 This is a relative abundance curve analysis diagram of m-phenylenediamine after molecular dynamics simulation of a system without adding a surfactant according to the present invention;

[0029] Figure 8 This is a relative abundance curve analysis diagram of m-phenylenediamine after molecular dynamics simulation of a system with sodium dodecyl sulfate added according to the present invention;

[0030] Fig. 9 This is a relative abundance curve analysis diagram of m-phenylenediamine after molecular dynamics simulation of a system with sodium dodecylbenzene sulfonate added according to the present invention;

[0031] Fig.10 It is a schematic diagram of the change of the miscible zone during the interfacial polymerization reaction regulated by the surfactant functional groups based on the molecular dynamics simulation results of the present invention.

[0032] Fig.11 This is a surface scanning electron microscope image of a reverse osmosis membrane prepared by the present invention without adding a surfactant to the water phase;

[0033] Fig.12 This is a surface scanning electron microscope image of a reverse osmosis membrane prepared by adding sodium dodecyl sulfate to the water phase of the present invention;

[0034] Fig.13 This is a surface scanning electron microscope image of a reverse osmosis membrane prepared by adding sodium dodecylbenzene sulfonate to the water phase of the present invention. DETAILED DESCRIPTION

[0035] In order to make the professional and technical personnel in this field understand the content of the present invention more clearly, the present invention is further explained in conjunction with the following examples. However, it should be noted that the following examples are only preferred implementations of the present invention, and the scope of protection claimed by the present invention is not limited thereto.

[0036] Embodiment 1:

[0037] (1) Construct molecular structure models of water, n-hexane, m-phenylenediamine, trimesoyl chloride, and sodium dodecylbenzene sulfonate in Materials Studio software;

[0038] (2) Structural optimization was performed on the constructed molecular structure models respectively. The Forcite module was selected, the target task was set to Geometry Optimization, the optimization quality was set to Fine, and the number of iterations was set to 5000.

[0039] (3) Match the positions and charges of the molecular structures that are in the lowest energy state after structural optimization. Set the positions to COMPASSII, the charge selection to Forcefield assigned, the matching quality to Fine, and the cutoff radius to

[0040] (4) Construct the water phase lattice and the organic phase lattice, select the Amorphous Cell module, set the target task to Confined Layer, the lattice type to orthorhombic, and the output configuration to 50. When constructing the water phase lattice, 5000 water molecules, 100 m-phenylenediamine molecules, and 36 sodium dodecylbenzenesulfonate molecules are used as the components of the water phase lattice. When constructing the organic phase lattice, 50 trimesoyl chloride molecules and 500 n-hexane molecules are used as the components of the organic phase lattice. Set the position matching to COMPASSII, the charge selection to Forcefield assigned, and the optimization quality to Fine;

[0041] (5) Structural optimization was performed on the water phase lattice and the organic phase lattice with the lowest energy frame number. Under the Forcite module, the target task was set to Geometry Optimization, the optimization quality was set to Fine, the number of iterations was set to 5000, the position matching was set to COMPASSII, and the charge selection was set to Use current.

[0042] (6) Construct a water-organic two-phase system containing sodium dodecylbenzene sulfonate in the water phase. In the Build layer setting, define the water phase lattice as the base layer and set it to Layer1, and the organic phase lattice as the second layer and set it to Layer2. In Layer Details, set the vacuum layer size of Layer2 to

[0043] (7) Perform molecular dynamics simulation on the constructed water-organic two-phase box and analyze the results. In the Forcite module, set the target task to Dynamics, optimize the quality to Medium, select the ensemble to NVT, set the temperature to 298K, the total calculation time to 5000ps, the total step size to 5000000, and output a configuration every 2000 steps. The position matching is COMPASSII, the charge selection is Forcefield assigned, the matching quality is Coarse, Medium, Fine, Ultra-fine, and the cutoff radius is After the run, the energy-stable configurations were selected for analysis of relative abundance and mean square displacement.

[0044] Embodiment 2:

[0045] (1) Construct molecular structure models of water, n-hexane, m-phenylenediamine, trimesoyl chloride, and sodium dodecyl sulfate in Materials Studio software;

[0046] (2) Structural optimization was performed on the constructed molecular structure models respectively. The Forcite module was selected, the target task was set to Geometry Optimization, the optimization quality was set to Fine, and the number of iterations was set to 5000.

[0047] (3) Match the positions and charges of the molecular structures that are in the lowest energy state after structural optimization. Set the positions to COMPASSII, the charge selection to Forcefield assigned, the matching quality to Fine, and the cutoff radius to

[0048] (4) Construct the water phase lattice and the organic phase lattice, select the Amorphous Cell module, set the target task to Confined Layer, the lattice type to orthorhombic, and the output configuration to 50. When constructing the water phase lattice, 5000 water molecules, 100 m-phenylenediamine molecules, and 36 sodium dodecyl sulfate molecules are used as the components of the water phase lattice. When constructing the organic phase lattice, 50 trimesoyl chloride molecules and 500 n-hexane molecules are used as the components of the organic phase lattice. Set the position matching to COMPASSII, the charge selection to Forcefield assigned, and the optimization quality to Fine;

[0049] (5) Structural optimization was performed on the water phase lattice and the organic phase lattice with the lowest energy frame number. Under the Forcite module, the target task was set to Geometry Optimization, the optimization quality was set to Fine, the number of iterations was set to 5000, the position matching was set to COMPASSII, and the charge selection was set to Use current.

[0050] (6) Construct a water-organic two-phase system containing sodium dodecyl sulfate in the water phase. In the Build layer setting, define the water phase lattice as the base layer and set it to Layer1, and the organic phase lattice as the second layer and set it to Layer2. In LayerDetails, set the vacuum layer size of Layer2 to

[0051] (7) Perform molecular dynamics simulation on the constructed water-organic two-phase box and analyze the results. In the Forcite module, set the target task to Dynamics, optimize the quality to Fine, select the ensemble to NVT, set the temperature to 298K, the total calculation time to 5000ps, the total step size to 5000000, and output a configuration every 2000 steps. The position matching is COMPASSII, the charge selection is Forcefield assigned, the matching quality is Fine, and the truncation radius is After the run, the energy-stable configurations were selected for analysis of relative abundance and mean square displacement.

[0052] Comparative Example 1:

[0053] (1) Construct molecular structure models of water, n-hexane, m-phenylenediamine, and trimesoyl in Materials Studio software;

[0054] (2) Structural optimization was performed on the constructed molecular structure models respectively. The Forcite module was selected, the target task was set to Geometry Optimization, the optimization quality was set to Fine, and the number of iterations was set to 5000.

[0055] (3) Match the positions and charges of the molecular structures that are in the lowest energy state after structural optimization. Set the positions to COMPASSII, the charge selection to Forcefield assigned, the matching quality to Fine, and the cutoff radius to

[0056] (4) Construct the water phase lattice and the organic phase lattice, select the Amorphous Cell module, set the target task to Confined Layer, the lattice type to orthorhombic, and the output configuration to 50. When constructing the water phase lattice, 5000 water molecules and 100 m-phenylenediamine molecules are used as the components of the water phase lattice, and when constructing the organic phase lattice, 50 trimesoyl chloride molecules and 500 n-hexane molecules are used as the components of the organic phase lattice. Set the position matching to COMPASSII, the charge selection to Forcefield assigned, and the optimization quality to Fine;

[0057] (5) Structural optimization was performed on the water phase lattice and the organic phase lattice with the lowest energy frame number. Under the Forcite module, the target task was set to Geometry Optimization, the optimization quality was set to Fine, the number of iterations was set to 5000, the position matching was set to COMPASSII, and the charge selection was set to Use current.

[0058] (6) Construct a water-organic two-phase system without surfactant in the water phase. In the Build layer setting, define the water phase lattice as the base layer and set it to Layer1, and the organic phase lattice as the second layer and set it to Layer2. In LayerDetails, set the vacuum layer size of Layer2 to

[0059] (7) Perform molecular dynamics simulation on the constructed water-organic two-phase box and analyze the results. In the Forcite module, set the target task to Dynamics, optimize the quality to Medium, select the ensemble to NVT, set the temperature to 298K, the total calculation time to 5000ps, the total step size to 5000000, and output a configuration every 2000 steps. The position matching is COMPASSII, the charge selection is Forcefield assigned, the matching quality is Fine, and the truncation radius is After the run, the energy-stable configurations were selected for analysis of relative abundance and mean square displacement.

[0060] The molecular dynamics simulation was first used to analyze the change in the mean square displacement of m-phenylenediamine during the diffusion process before and after the addition of surfactants to reflect the change in the diffusion rate of m-phenylenediamine from the aqueous phase to the organic phase. Figure 4 Without any surfactant, the diffusion of m-phenylenediamine is relatively slow, and the diffusion coefficient is only After adding surfactant, the diffusion coefficient of m-phenylenediamine from aqueous phase to organic phase increased significantly. After adding sodium dodecyl sulfate, the diffusion coefficient increased significantly to Compared with sodium dodecyl sulfate, the addition of sodium dodecylbenzene sulfonate to the aqueous phase has no significant effect on the diffusion rate of m-phenylenediamine. However, compared with the system without adding surfactant, the rate is also significantly improved.

[0061] The relative abundance curve of m-phenylenediamine before and after the addition of surfactant was analyzed using the Relative Concentration in the Forcite module. Figures 7 to 9 , verifying the regulatory effect of surfactants on the miscible region during interfacial polymerization. Figure 7 It can be seen that the relative abundance curve of m-phenylenediamine fluctuates greatly when no surfactant is added, indicating that m-phenylenediamine diffuses slowly and its concentration in the aqueous phase has not reached equilibrium. Figure 8As shown in the figure, the relative abundance curve of m-phenylenediamine is extremely stable and there is no fluctuation, which shows that sodium dodecyl sulfate greatly promotes the diffusion of m-phenylenediamine and significantly increases the diffusion rate. In addition, the relative abundance in the miscible region is much higher than that in the bulk solution, which shows that sodium dodecyl sulfate has a significant promoting effect on m-phenylenediamine. After adding sodium dodecylbenzene sulfonate to the aqueous solution, Fig. 9 As shown in the figure, the relative abundance curve of m-phenylenediamine fluctuates significantly slower, and the relative abundance in the miscible region is almost the same as that in the bulk solution, indicating that SDSB can improve the diffusion of m-phenylenediamine while making its diffusion rate relatively slow, thereby achieving the purpose of regulating the interfacial polymerization reaction. Figures 7 to 9 It can also be seen that the width of the miscible zone increases after the addition of surfactants. The width of the miscible zone increases significantly after the addition of sodium dodecyl sulfate, providing more possibilities for the contact between m-phenylenediamine and trimesoyl chloride. At the same time, the increase in the width of the miscible zone can provide enough space for the growth of polyamide. After the addition of sodium dodecyl sulfate, the interfacial polymerization reaction position is in the vertical depth. Nearby, its height from the pure water phase is At about half of the miscible zone, the interfacial polymerization reaction position approaches the water phase. After adding sodium dodecylbenzene sulfonate, the interfacial polymerization reaction position is Nearby, its height from the pure water phase is It is about one third of the miscible zone depth, also close to the water phase. After adding sodium dodecylbenzene sulfonate, although the width of the miscible zone is smaller than that of the system without adding surfactant ( Fig.10 ) increased, but the increase was not significant and could not provide enough space for the growth of polyamide, so the polyamide layer of the reverse osmosis membrane maintained a fine ridge-valley structure. In particular, there was a strong consistency between the position of the interfacial polymerization reaction and the height of the benzene ring in the sodium dodecylbenzene sulfonate molecule, which further explained the internal reasons for the shift of the interfacial polymerization reaction position to the water phase and the regulation of the microstructure of the polyamide layer.

[0062] In order to verify that the surfactant can increase the width of the miscible zone to achieve the regulation of the interfacial polymerization reaction process, the present invention conducted actual performance tests on the system in which the surfactant was added to the aqueous phase. The results are shown in Table 1. After adding sodium dodecyl sulfate and sodium dodecylbenzene sulfonate, the pure water flux of the reverse osmosis membrane was improved. Compared with sodium dodecyl sulfate, the increase in the pure water flux of sodium dodecylbenzene sulfonate added to the aqueous phase was not significant. This is due to the benzene ring contained in sodium dodecylbenzene sulfonate to diffuse m-phenylenediamine and adjust the width of the miscible zone. When the diffusion of m-phenylenediamine is controlled to be relatively slow, and the increase in the width of the miscible zone is not obvious, the unlimited growth of the polyamide layer is limited, so no large blade structure is generated on the membrane surface, such as Fig.12As shown. The significant increase in the width of the miscible zone by sodium dodecyl sulfate and the promotion of the diffusion of m-phenylenediamine can generate a polyamide layer with a large leaf structure, such as Fig.11 , significantly increased the pure water flux to 33.56L / m 2 ·h.

[0063] Table 1 Reverse osmosis membrane separation performance

[0064]

[0065] This specific embodiment is only an explanation of the present invention, not a limitation of the present invention. Those skilled in the art may modify the technical solution described above on the basis of full understanding, or may modify the present embodiment to make creative contributions as needed, as long as it is protected by the patent law within the scope of the patent claim of the invention.

Claims

1. A method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation, comprising the following steps: (1) Construct molecular structure models of water, organic solvents, m-phenylenediamine, trimesoyl chloride, and surfactants in Materials Studio software; (2) Optimize the structure of the constructed molecular structure models respectively; (3) Matching positions and charges of molecules that are already in the lowest energy state after structural optimization; (4) constructing an aqueous phase lattice and an organic phase lattice according to the components in the aqueous phase solution and the organic phase solution, respectively; (5) Structural optimization of the aqueous phase lattice and the organic phase lattice with the lowest energy frame number; (6) constructing a water-organic two-phase system; (7) Molecular dynamics simulation was performed on the constructed water-organic two-phase box to obtain the state parameters of the miscible zone of the interfacial polymerization reaction and the method for regulating the depth of the miscible zone.

2. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In the step (1), the surfactant is one or both of sodium dodecyl sulfate and sodium dodecylbenzene sulfonate, and the organic solvent is one or more of n-hexane, n-heptane, n-octane, and isoparaffin series solvents.

3. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In the step (2), the Forcite module is selected, the target task is set to Geometry Optimization, the optimization quality is set to one of Coarse, Medium, Fine, and Ultra-fine, and the number of iterations is set to one of 4000, 5000, and 6000.

4. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In step (3), the position matching is COMPASSII, the charge selection is Forcefield assigned, the matching quality is one of Coarse, Medium, Fine, Ultra-fine, and the truncation radius is A value in .

5. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In the step (4), the Amorphous Cell module is selected, the target task is set to Confined Layer, the lattice type is set to orthorhombic, and the output configuration is one of 10 to 50. When constructing the water phase lattice, water molecules, m-phenylenediamine molecules and surfactant molecules are used as the components of the water phase lattice, and trimesoyl chloride and n-hexane are used as the components of the organic phase lattice. The position matching is COMPASSII, the charge selection is Forcefield assigned, and the optimization quality is one of Coarse, Medium, Fine, and Ultra-fine.

6. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In the step (5), under the Forcite module, the target task is set to Geometry Optimization, the optimization quality is one of Coarse, Medium, Fine, and Ultra-fine, the number of iterations is one of 4000, 5000, and 6000, the position matching is COMPASSII, and the charge selection is Use current.

7. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In step (6), in the Build layer setting, define the water phase lattice as the base layer and set it as Layer1, the organic phase lattice as the second layer and set it as Layer2, and set the vacuum layer size of Layer2 to A value in is used to construct a water-organic two-phase system.

8. The method for realizing the regulation of the miscible zone of interfacial polymerization reaction by surfactant based on molecular dynamics simulation according to claim 1, characterized in that: In step (7), under the Forcite module, set the target task to Dynamics, the optimization quality to one of Coarse, Medium, Fine, and Ultra-fine, the ensemble selection to NVT, the set temperature to 298K, the total calculation time to one of 1000, 5000, and 10000ps, the total step size to one of 1000000, 5000000, and 10000000, and output a configuration every 2000 steps. The position matching is COMPASSII, the charge selection is Forcefield assigned, the matching quality is one of Coarse, Medium, Fine, and Ultra-fine, and the truncation radius is A value in .

9. A method for realizing the regulation of the miscible region of interfacial polymerization reaction by surfactant based on molecular dynamics simulation, characterized in that: The method is implemented by any one of claims 1 to 8.

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