Method, apparatus and electronic device for generating active nanoparticles

Abstract

The present disclosure relates to the technical field of nanoparticle material simulation, and particularly relates to a method and device for generating active nanoparticles and an electronic device. The method comprises: generating a base of active nanoparticles according to a third quantity and first configuration parameters; generating a modification structure containing a second quantity of molecular structures according to the second quantity; performing a preset operation on the modification structure to obtain a processed modification structure; connecting a connection site in the processed modification structure with a modification site of the base of the active nanoparticles to obtain a molecular model of the active nanoparticles; determining a charge carried by each atom in the molecular model based on force field parameters of a chemical environment corresponding to the molecular model; and performing relaxation processing on the molecular model based on atomic coordinates of each atom in the molecular model, the charge carried by each atom, and the force field parameters to obtain the active nanoparticles.

Description

Technical Field

[0001] This disclosure relates to the field of nanoparticle material simulation technology, and in particular to methods, apparatus and electronic devices for generating active nanoparticles. Background Technology

[0002] Active nanoparticles, due to their unique surface and interfacial properties, are widely used in oil and gas fields to enhance oil recovery. The surface functional group structure of active nanoparticles has a decisive influence on the material's performance. Traditionally, the synthesis of active nanoparticles through experiments is time-consuming and labor-intensive.

[0003] Current technologies primarily rely on experience, using chemical synthesis methods to modify the surface of nanoparticles with active groups possessing oil displacement potential. Existing methods require researchers to design synthetic pathways for various functional groups and perform pre-synthesis and property characterization according to these pathways to determine the feasibility of using nanoparticles modified with specific groups. This research process is time-consuming and labor-intensive, limiting the efficiency of active nanoparticle development and hindering their application in enhancing oil and gas recovery.

[0004] Therefore, how to improve the research and development efficiency of active nanoparticles has become an urgent problem to be solved. Summary of the Invention

[0005] To address the aforementioned technical problems, this disclosure provides a method, apparatus, and electronic device for generating active nanoparticles.

[0006] The technical solution disclosed herein is as follows:

[0007] In a first aspect, this disclosure provides a method for generating active nanoparticles, comprising: obtaining first configuration parameters of a substrate for active nanoparticles and molecular structures of modifying groups; wherein the first configuration parameters include the type of substrate, the particle diameter of the substrate, a first number of modification sites on the substrate, and the type of a default group on the substrate, one molecular structure corresponds to one second configuration parameter, the second configuration parameter including the type of modifying group and a second number of connection sites of the modifying group, the second number being equal to the first number; determining a third number of default groups based on the type of substrate, the particle diameter, and the second number; generating a substrate for active nanoparticles according to the third number and the first configuration parameters; generating a modified structure containing a second number of molecular structures according to the second number; performing a preset operation on the modified structure to obtain a processed modified structure; wherein the preset operation includes coordinate transformation processing and adding chemical bonds; connecting the connection sites in the processed modified structure to the modification sites of the substrate for active nanoparticles to obtain a molecular model of active nanoparticles; determining the charge carried by each atom in the molecular model based on the force field parameters of the chemical environment corresponding to the molecular model; and relaxing the molecular model based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters to obtain active nanoparticles.

[0008] Secondly, this disclosure provides an apparatus for generating active nanoparticles, comprising: an acquisition unit for acquiring first configuration parameters of a substrate for the active nanoparticles and molecular structures of modifying groups; wherein the first configuration parameters include the type of substrate, the particle diameter of the substrate, a first number of modification sites on the substrate, and the type of a default group on the substrate, one molecular structure corresponding to one second configuration parameter, the second configuration parameter including the type of modifying group and a second number of connection sites of the modifying group, the second number being equal to the first number; a processing unit for determining a third number of default groups based on the type of substrate acquired by the acquisition unit, the particle diameter acquired by the acquisition unit, and the second number acquired by the acquisition unit; and the processing unit further for generating active nanoparticles according to the third number and the first configuration parameters acquired by the acquisition unit. The particle substrate; the processing unit is further configured to generate a modified structure containing a second number of molecular structures according to the second number obtained by the acquisition unit; the processing unit is further configured to perform preset operations on the modified structure to obtain the processed modified structure; wherein, the preset operations include coordinate transformation processing and chemical bond addition processing; the processing unit is further configured to connect the connection sites in the processed modified structure with the modification sites of the substrate of the active nanoparticles to obtain a molecular model of the active nanoparticles; the processing unit is further configured to determine the charge carried by each atom in the molecular model based on the force field parameters of the chemical environment corresponding to the molecular model; the processing unit is further configured to relax the molecular model based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters to obtain the active nanoparticles.

[0009] Thirdly, this disclosure provides an electronic device, including: a memory and a controller, wherein the memory is used to store a computer program; and the controller is used to cause the electronic device to implement the method for generating active nanoparticles as provided in any of the first aspects when executing the computer program.

[0010] Fourthly, the present invention provides a computer-readable storage medium comprising: storing a computer program on the computer-readable storage medium, the computer program being executed by a controller of a method for generating active nanoparticles as provided in any of the first aspects.

[0011] Fifthly, the present invention provides a computer program product that, when run on a computer, causes the computer to perform a method for generating active nanoparticles as provided in any of the first aspects.

[0012] It should be noted that the aforementioned computer instructions may be stored, in whole or in part, on the first computer-readable storage medium. The first computer-readable storage medium may be packaged together with the controller of the active nanoparticle generating device, or it may be packaged separately from the controller of the active nanoparticle generating device; this disclosure does not limit this.

[0013] The descriptions of the second, third, fourth, and fifth aspects in this disclosure can be referenced to the detailed description of the first aspect; and the beneficial effects of the descriptions of the second, third, fourth, and fifth aspects can be referenced to the analysis of the beneficial effects of the first aspect, which will not be repeated here.

[0014] In this disclosure, the name of the aforementioned active nanoparticle generation device does not limit the device or functional module itself. In actual implementation, these devices or functional modules may appear under other names. As long as the function of each device or functional module is similar to that of this disclosure, it falls within the scope of the claims of this disclosure and its equivalents.

[0015] These or other aspects of this disclosure will become more readily apparent in the following description.

[0016] The technical solution provided in this disclosure has the following advantages compared with the prior art:

[0017] The method for generating active nanoparticles disclosed herein involves: obtaining first configuration parameters of the substrate for active nanoparticles and the molecular structure of the modifying groups; determining a third number of default groups based on the type of the substrate, the particle diameter, and a second number; generating the substrate for active nanoparticles according to the third number and the first configuration parameters; generating a modified structure containing a second number of molecular structures according to a second number; performing a preset operation on the modified structure to obtain a processed modified structure; connecting the connection sites in the processed modified structure to the modification sites of the substrate for active nanoparticles to obtain a molecular model of active nanoparticles; determining the charge carried by each atom in the molecular model based on the force field parameters of the chemical environment corresponding to the molecular model; and relaxing the molecular model based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters to obtain active nanoparticles.

[0018] In this way, researchers can set first configuration parameters for the substrate of the active nanoparticles to be studied, and second configuration parameters for the molecular structure of the modifying groups to be synthesized on the substrate. Then, by executing the electronic device provided in this disclosure, active nanoparticles can be generated based on the set first and second configuration parameters. Since researchers do not need to synthesize active nanoparticles through chemical synthesis, but instead synthesize them themselves through electronic devices, the synthesis time for active nanoparticles is shortened, thereby improving the research and development efficiency of active nanoparticles and solving the problem of how to improve the research and development efficiency of active nanoparticles. Attached Figure Description

[0019] The accompanying drawings, which are incorporated in and form a part of this specification, illustrate embodiments consistent with this disclosure and, together with the description, serve to explain the principles of this disclosure.

[0020] To more clearly illustrate the technical solutions in the embodiments of this disclosure or the prior art, the accompanying drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, for those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0021] Figure 1 The diagram above illustrates one of the flowcharts of the method for generating active nanoparticles provided in Embodiment 1.

[0022] Figure 2 The diagram above exemplarily illustrates a silicon dioxide unit cell in the method for generating active nanoparticles provided in Embodiment 1.

[0023] Figure 3 The diagram above illustrates a schematic representation of the spherical boundary of the method for generating active nanoparticles provided in Embodiment 1.

[0024] Figure 4 The diagram above illustrates a method for generating active nanoparticles according to Embodiment 1, in which the silica cell fills a spherical boundary.

[0025] Figure 5 The diagram above exemplarily illustrates a substrate for the active nanoparticles in the method for generating active nanoparticles provided in Embodiment 1.

[0026] Figure 6 The diagram above illustrates a schematic representation of the molecular structure of the modifying group in the method for generating active nanoparticles provided in Embodiment 1.

[0027] Figure 7 The diagram above illustrates a modified sulfonated active nanoparticle based on the method for generating active nanoparticles provided in Embodiment 1.

[0028] Figure 8 The second schematic diagram of the process for generating active nanoparticles provided in Embodiment 1 is illustrated in the figure below.

[0029] Figure 9 The diagram above illustrates a dispersibility evaluation system for the method of generating active nanoparticles provided in Embodiment 1.

[0030] Figure 10 The diagram above illustrates an interfacial tension evaluation system for the method of generating active nanoparticles provided in Embodiment 1.

[0031] Figure 11 The diagram above illustrates a system for evaluating the washing efficiency of the method for generating active nanoparticles provided in Embodiment 1.

[0032] Figure 12 The third schematic diagram of the process for generating active nanoparticles provided in Embodiment 1 is illustrated in the figure below.

[0033] Figure 13 The fourth example of the flowchart illustrating the method for generating active nanoparticles provided in Embodiment 1 is shown below.

[0034] Figure 14 The fifth example of the flowchart illustrating the method for generating active nanoparticles provided in Embodiment 1 is shown below;

[0035] Figure 15 The sixth example of the flowchart illustrating the method for generating active nanoparticles provided in Embodiment 1 is shown below;

[0036] Figure 16The seventh example of the flowchart illustrating the method for generating active nanoparticles provided in Embodiment 1 is shown in the figure. Detailed Implementation

[0037] To better understand the above-mentioned objectives, features, and advantages of this disclosure, the solutions disclosed herein will be further described below. It should be noted that, unless otherwise specified, the embodiments and features described herein can be combined with each other.

[0038] Numerous specific details are set forth in the following description in order to provide a full understanding of this disclosure, but this disclosure may also be implemented in other ways different from those described herein; obviously, the embodiments in the specification are only some, and not all, of the embodiments of this disclosure.

[0039] It should be noted that, in this document, relational terms such as "first" and "second" are used merely to distinguish one entity or operation from another, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Furthermore, the terms "comprising," "including," or any other variations thereof are intended to cover non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, article, or apparatus. Without further limitations, an element defined by the phrase "comprising one..." does not exclude the presence of other identical elements in the process, method, article, or apparatus that includes said element.

[0040] In this disclosure, the default group refers to a group that exists by default in chemistry and molecular biology when a specific molecule or group is not specified or changed. It is a common and default component of a molecular structure unless it is intentionally replaced or modified.

[0041] In this disclosure, "substrate" refers to a base material or surface that provides support or attachment for modifying groups, or a base material or surface that provides support or attachment for other substances or structures.

[0042] In this disclosure, the modifying group refers to a specific functional group or molecular fragment introduced into a molecule or material through chemical means, with the aim of altering or enhancing the physical, chemical, and biological properties of the molecule or material. The introduction of modifying groups can functionalize the molecular structure, endowing it with new properties.

[0043] In this embodiment of the disclosure, the modification site refers to a specific atom or group in the molecule during molecular design or synthesis. These modification sites are highly reactive and can combine with the modification group through chemical reactions to change the chemical properties of the molecule.

[0044] The Protein Data Bank (PDB) format used in this embodiment is a standard file format primarily used to store structural data of biological macromolecules (such as proteins and nucleic acids).

[0045] The GAFF (General Amber Force Field) in this disclosure is a force field specifically designed to simulate small organic molecules, covering most organic chemical spaces composed of C, N, O, S, P, H, F, Cl, Br, and I.

[0046] In the embodiments of this disclosure, the interaction energy refers to the potential energy of a charged system, which is equal to the sum of the independent potential energies of each part and the interaction energy.

[0047] The relaxation process in this embodiment mainly involves the process of gradually restoring from a non-equilibrium state to an equilibrium state.

[0048] In the embodiments of this disclosure, the oil phase refers to a liquid substance composed of one or more oils or fats.

[0049] Example 1

[0050] Figure 1 The diagram illustrates a process flow chart for generating active nanoparticles. The execution device in this example can be an electronic device, such as a personal computer (PC). Figure 1 As shown, the method includes:

[0051] S11. Obtain the first configuration parameters of the substrate of the active nanoparticles and the molecular structure of the modifying group; wherein, the first configuration parameters include the type of substrate, the particle diameter of the substrate, the first number of modification sites of the substrate and the type of default group of the substrate, one molecular structure corresponds to one second configuration parameter, the second configuration parameters include the type of modifying group and the second number of connection sites of the modifying group, the second number is equal to the first number.

[0052] In some examples, the substrate of the active nanoparticles can be any of the following: silicon-containing nanoparticles such as nano-silicon monomers or nano-silica, or carbon-containing nanoparticles such as nano-graphite or carbon nanotubes. The first number depends on the number of unsaturated atoms in the outermost layer of the active nanoparticles. The default group type can be set to any of hydroxyl, methyl, or amino groups, or a specific default group can be entered by using the International Chemical Identifier (InChI) method. The difference between the first number of modification sites and the third number of default groups is the number of modifiable modification sites on the substrate of the active nanoparticles.

[0053] In some examples, the structure of the modifying group is input in the form of InChI method or PDB format, and different spatial coordinates are created for the modifying group according to the second number of linkage sites of the modifying group, and the information of the linkage sites of the modifying group is stored in the set of modifying groups.

[0054] In some examples, the connection site is determined by a specific atom specified by the user.

[0055] S12. Based on the substrate type, particle diameter, and second number, determine the third number of default groups.

[0056] In some examples, when determining the third number of default groups based on the substrate type, particle diameter, and second number, the maximum number of default groups can be determined based on the substrate type and particle diameter; the third number of default groups can be determined based on the difference between the maximum number and the second number.

[0057] The maximum number of default functional groups is determined based on the substrate type (which can be crystalline or amorphous) and particle diameter, including:

[0058] (1) Based on the type of substrate, identify the core basic unit of the active nanoparticle substrate. For example, the basic unit of silica nanoparticles is the silica unit cell (crystal), and the basic unit of carbon nanoparticles is the carbon tetrahedral structure (amorphous). Taking the silica unit cell as an example ( Figure 2 The unit cell of silicon dioxide consists of 8 silicon atoms at the vertices, 6 silicon atoms at the face centers, and 4 silicon atoms and 16 oxygen atoms forming 4 silicon-oxygen tetrahedra uniformly staggered inside the unit cell. The unit cell of silicon dioxide has a length of 0.5 nm, a width of 0.54 nm, and a height of 0.86 nm.

[0059] (2) Based on the particle diameter r of the substrate of the required active nanoparticles, construct a spherical boundary with radius r with the set origin as the center o, such as... Figure 3 As shown.

[0060] (3) Place the silicon dioxide unit cell in, for example Figure 3 The spherical boundaries shown are stacked according to the growth direction until the spherical boundaries are filled with silicon dioxide unit cells, forming a structure like... Figure 4 The cross-sectional view shown in (a) is as follows: atoms (either oxygen or silicon atoms) inside and on the edge of the spherical boundary are retained, while atoms outside the spherical boundary are removed, forming the cross-section shown in the figure. Figure 4 The cross-sectional view shown in (b) is shown in the figure; the final result is as follows: Figure 4 (c) shows a three-dimensional view of the substrate containing active nanoparticles without default and modified groups.

[0061] (4) Count the number of unsaturated bonds on the surface of active nanoparticles that do not contain functional groups. This number is the maximum number of default functional groups.

[0062] S13. Generate a substrate of active nanoparticles according to the third quantity and the first configuration parameters.

[0063] S14. Generate a modified structure containing a second number of molecular structures according to the second number.

[0064] In some examples, the modified structure consists of the spatial coordinates of each atom in the molecular structure of a second number of modifying groups.

[0065] S15. Perform preset operations on the modified structure to obtain the processed modified structure; wherein, the preset operations include coordinate transformation processing and chemical bond addition processing;

[0066] S16. Connect the linking sites in the modified structure to the modification sites on the substrate of the active nanoparticles to obtain the molecular model of the active nanoparticles.

[0067] S17. Based on the force field parameters of the chemical environment corresponding to the molecular model, determine the charge carried by each atom in the molecular model;

[0068] S18. Based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters in the molecular model, the molecular model is relaxed to obtain active nanoparticles.

[0069] For example, using sulfonated active nano-silica particles as an example, the process includes the following steps:

[0070] D1. Substrate Setting and Input: Set the substrate type of the active nanoparticles to silicon dioxide crystal, the particle diameter to 2 nm, the first number of modification sites to 56, the default group type to hydroxyl (composed of 1 oxygen atom and 1 hydrogen atom), and the default third number of groups to 41. The resulting active nanoparticle substrate is as follows. Figure 5 As shown.

[0071] D2. Setting and Inputting Modifying Groups: Set the type of modifying group to sulfonate, and the molecular structure of the modifying group is as follows: Figure 6 As shown (including 3 carbon atoms 4 (C1 represents the first carbon atom, C2 represents the second carbon atom, and C3 represents the third carbon atom), 6 hydrogen atoms 3, 1 sulfur atom 5, and 3 oxygen atoms 1), the linking site of the modifying group is set to C1, and the second number of linking sites of the modifying group is 15, through the... Figure 6 The replication and coordinate transformation were performed to form a set of 15 sulfonyl modified groups.

[0072] D3. Constructing a molecular model of active nanoparticles: The coordinates of the 15 sulfonyl groups were transformed as a whole. The distance d between the linking site C1 and the unsaturated silicon atoms on the substrate was controlled to 0.18 nm, the O-Si-C bond angle was controlled to 110°, and the dihedral angles formed by the three oxygen atoms on the silicon atom and the modifying group were determined. For example, the angle between the plane formed by the first oxygen atom on the silicon atom, the silicon atom of the modifying group (Si-carbon atom C1), and the plane formed by the Si-C1-C2 points was 35°; the angle between the plane formed by the second oxygen atom on the silicon atom, the Si-C1 points of the modifying group, and the plane formed by the Si-C1-C2 points was -80°; and the angle between the plane formed by the third oxygen atom on the silicon atom, the Si-carbon atom of the modifying group, and the plane formed by the Si-C1-C2 points was 160°. This yielded the modified sulfonyl active nanoparticles, such as... Figure 7 As shown.

[0073] D4. Construct the charge carried by each atom in the molecular model of the active nanoparticle. For example, assume that the active nanoparticle exists in an aqueous environment, assign force field parameters to the active nanoparticle according to the GAFF force field rules, and thus obtain the charge carried by each atom in the molecular model of the active nanoparticle.

[0074] D5. Generation of active nanoparticles: Based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters in the molecular model, the molecular model is relaxed to obtain active nanoparticles.

[0075] The method for generating active nanoparticles provided in this disclosure allows researchers to set first configuration parameters for the substrate of the active nanoparticles to be studied, and second configuration parameters for the molecular structure of the modifying groups to be synthesized on the substrate. Then, by executing the electronic device provided in this disclosure, active nanoparticles can be generated based on the set first and second configuration parameters. Since researchers do not need to synthesize active nanoparticles through chemical synthesis, but instead synthesize them themselves through electronic devices, the synthesis time for active nanoparticles is shortened, thereby improving the research and development efficiency of active nanoparticles.

[0076] In some feasible examples, combining Figure 1 ,like Figure 8 As shown, the method for generating active nanoparticles provided in this embodiment of the present disclosure further includes: S19.

[0077] S19. The active nanoparticles are placed in the target environment for simulation to obtain the performance indicators of the active nanoparticles; wherein, the target environment includes any one of the aqueous phase, oil phase and solid phase, and the performance indicators include any one of water dispersibility, oil-water interfacial tension and oil washing efficiency.

[0078] In some examples, molecular simulation programs can be used to calculate the performance metrics of active nanoparticles when they are placed in a target environment. Molecular simulation software and computational chemistry software inherently possess related technologies. Examples of molecular simulation software include GROMACS, a molecular dynamics package for studying biomolecular systems, and LAMMPS, an open-source molecular simulation software package. Computational chemistry software such as Gaussian can conveniently calculate the charge distribution of molecules.

[0079] In some examples, the method for generating active nanoparticles provided in this disclosure uses three molecular simulation systems to evaluate the performance indicators of the active nanoparticles, such as... Figure 9 The dispersion evaluation system shown, Figure 10 The interface tension evaluation system shown and Figure 11 The washing efficiency evaluation system shown uses the molecular simulation software GROMACS to calculate the efficiency of active nanoparticles placed in a specific environment. Figure 9 The image shows the potential energy changes of two active nanoparticles, 2 and 3, when they approach each other in aqueous phase 1. Simultaneously, calculations using the molecular simulation software GROMACS were performed to place the active nanoparticles into a... Figure 10 The diagram shows the interfacial tensions between the first and second interfaces after the active nanoparticles 2 or 3 in the oil phase 1 are adsorbed at the first interface corresponding to the oil phase and the second interface corresponding to the water phase. Simultaneously, calculations using the molecular simulation software GROMACS are performed to place the active nanoparticles into... Figure 11 The number of active nanoparticles 2 or 3 passing through the oil-containing nanopores in the solid phase 5 shown is illustrated. This allows us to obtain the potential energy change during the approach of the active nanoparticles, the interfacial tension between the oil and water phases, and the oil washing efficiency within the nanopores.

[0080] In some examples, the method for generating active nanoparticles provided in this disclosure also improves the dispersibility, interfacial tension, and oil washing efficiency of the nanoparticle substrate under unmodified active group conditions, such as... Figure 12 As shown in (a), the horizontal axis represents the intermolecular distance (in nanometers, nm), and the vertical axis represents the intermolecular potential energy (in kilocalories per mole, kcal / mol). It can be seen that for the same intermolecular distance, the potential energy of unmodified active nanoparticles is greater than that of sulfonated active nanoparticles; as... Figure 12 As shown in (b), the horizontal axis represents simulation time (in picoseconds per second), and the vertical axis represents interfacial tension (in millinewtons per meter, mN / m). It can be seen that for the same simulation time, the interfacial tension of unmodified active nanoparticles is greater than that of sulfonated active nanoparticles; Figure 12As shown in (c), the horizontal axis represents the type of nanoparticle and the vertical axis represents the oil displacement efficiency. It can be seen that the oil displacement efficiency of unmodified active nanoparticles is less than that of active nanoparticles modified with sulfonyl groups. It is evident that after modifying the active groups, the dispersibility, interfacial tension, and oil washing efficiency of nanoparticles are improved to a certain extent. This method can provide researchers with an intuitive and rapid way to evaluate active nanoparticles modified with specific groups.

[0081] In some feasible examples, combining Figure 1 ,like Figure 13 As shown, the above S12 can be implemented by the following S120 and S121.

[0082] S120. Determine the maximum number of default groups based on the substrate type and particle diameter;

[0083] S121. Determine the third number of default groups based on the difference between the maximum number and the second number.

[0084] In some feasible examples, the substrate type includes any one of the following: nano-silicon monomers, silicon-containing nanoparticles, nano-graphite, and carbon-containing nanoparticles; the default group type includes any one of hydroxyl, methyl, and amino groups.

[0085] In some feasible examples, combining Figure 1 ,like Figure 14 As shown, the above S13 can be implemented by the following S130 and S131.

[0086] S130. Generate target particles according to the particle diameter of the substrate and the first number of modification sites on the substrate.

[0087] In some examples, after obtaining the particle diameter of the substrate, atoms of that particle diameter are created, and a first number of modification sites are created on those atoms to obtain the target particle.

[0088] S131. Connect the default group to the modification site of the target particle to form a substrate of active nanoparticles.

[0089] In some feasible examples, combining Figure 1 ,like Figure 15 As shown, the above S14 can be implemented by the following S140 and S141.

[0090] S140. Add chemical bonds between the two atoms connected in the modified structure to obtain the modified structure with added chemical bonds;

[0091] S141. Perform coordinate transformation on the atomic coordinates of each atom in the modified structure with added chemical bonds to obtain the modified structure after processing. The distance between the linking site and the modified site of the active nanoparticle substrate in the modified structure is equal to the bond length of the chemical bond between the linking site and the modified site of the active nanoparticle substrate in the modified structure; the bond angle between adjacent atoms between the linking site and the modified site of the active nanoparticle substrate in the modified structure is equal to the bond angle of the chemical bond between the linking site and the modified site of the active nanoparticle substrate in the modified structure; and the dihedral angle between adjacent atoms between the linking site and the modified site of the active nanoparticle substrate in the modified structure is equal to the dihedral angle of the chemical bond between the linking site and the modified site of the active nanoparticle substrate in the modified structure.

[0092] In some feasible examples, combining Figure 8 ,like Figure 16 As shown, the above S19 can be specifically implemented through the following S190-S192.

[0093] S190. The active nanoparticles are placed in the aqueous phase for simulation. The potential energy change value corresponding to the approach of two active nanoparticles is determined, and the potential energy change value is used as the water dispersibility of the active nanoparticles.

[0094] In some examples, the potential energy change when two active nanoparticles approach each other is equal to the absolute value of the difference between the first potential energy between the two active nanoparticles when they are at a first distance in the aqueous phase and the second potential energy between them when they are at a second distance in the aqueous phase. The first distance is greater than the second distance.

[0095] S191. The active nanoparticles are placed in the oil phase for simulation. The interfacial tensions of the first and second interfaces after the active nanoparticles are adsorbed at the first interface of the oil phase and the second interface of the water phase are determined, and the interfacial tensions are taken as the oil-water interfacial tensions of the active nanoparticles.

[0096] S192. The active nanoparticles are placed in the solid phase for simulation to determine the number of nanopores through which the active nanoparticles pass, and the number of nanopores is used as the oil washing efficiency of the active nanoparticles.

[0097] In some examples, the oil washing efficiency is equal to 1 - the ratio of the interaction energy between the oil phase and the solid phase after the active nanoparticles have passed through to the interaction energy between the oil phase and the solid phase in the initial state.

[0098] In some feasible examples, a type of modification group corresponds to an international compound identifier, or a type of modification group corresponds to a protein data bank format.

[0099] Example 2

[0100] A schematic diagram of the structure of the active nanoparticle generation device provided in Embodiment 2 of this application is shown. The active nanoparticle generation device includes: an acquisition unit and a processing unit.

[0101] The acquisition unit is used to acquire the first configuration parameters of the substrate of the active nanoparticles and the molecular structure of the modifying group; wherein, the first configuration parameters include the type of substrate, the particle diameter of the substrate, the first number of modification sites of the substrate and the type of default group of the substrate, and one molecular structure corresponds to one second configuration parameter, the second configuration parameters include the type of modifying group and the second number of connection sites of the modifying group, the second number being equal to the first number;

[0102] The processing unit is used to determine the third number of default groups based on the type of substrate acquired by the acquisition unit, the particle diameter acquired by the acquisition unit, and the second number acquired by the acquisition unit;

[0103] The processing unit is also used to generate a substrate of active nanoparticles according to the third quantity and the first configuration parameters obtained by the acquisition unit;

[0104] The processing unit is also configured to generate a modified structure containing a second number of molecular structures according to the second number obtained by the acquisition unit;

[0105] The processing unit is also used to perform preset operations on the modified structure to obtain the processed modified structure; wherein, the preset operations include coordinate transformation processing and chemical bond addition processing;

[0106] The processing unit is also used to connect the connection sites in the processed modified structure to the modification sites of the substrate of the active nanoparticles to obtain a molecular model of the active nanoparticles.

[0107] The processing unit is also used to determine the charge carried by each atom in the molecular model based on the force field parameters of the chemical environment corresponding to the molecular model.

[0108] The processing unit is also used to relax the molecular model based on the atomic coordinates of each atom, the charge carried by each atom, and the force field parameters in the molecular model to obtain active nanoparticles.

[0109] In some feasible examples, the processing unit is also used to place the active nanoparticles into a target environment for simulation to obtain the performance indicators of the active nanoparticles; wherein the target environment includes any one of an aqueous phase, an oil phase, and a solid phase, and the performance indicators include any one of water dispersibility, oil-water interfacial tension, and oil washing efficiency.

[0110] In some implementable examples, the processing unit is specifically used to determine the maximum number of default groups based on the type of substrate acquired by the acquisition unit and the particle diameter acquired by the acquisition unit; the processing unit is specifically used to determine the third number of default groups based on the difference between the maximum number and the second number acquired by the acquisition unit.

[0111] In some feasible examples, the substrate type includes any one of the following: nano-silicon monomers, silicon-containing nanoparticles, nano-graphite, and carbon-containing nanoparticles; the default group type includes any one of hydroxyl, methyl, and amino groups.

[0112] In some feasible examples, the processing unit is specifically used to generate target particles according to the particle diameter of the substrate obtained by the acquisition unit and the first number of modification sites of the substrate obtained by the acquisition unit; the processing unit is specifically used to connect the default group to the modification sites of the target particles to form a substrate of active nanoparticles.

[0113] In some feasible examples, the processing unit is specifically used to add chemical bonds between two connected atoms in the modified structure to obtain a modified structure with added chemical bonds; the processing unit is specifically used to perform coordinate transformation on the atomic coordinates of each atom in the modified structure with added chemical bonds to obtain the processed modified structure; wherein, the distance between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure is equal to the bond length of the chemical bond between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure, the bond angle between adjacent atoms between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure is equal to the bond angle of the chemical bond between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure, and the dihedral angle between adjacent atoms between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure is equal to the dihedral angle of the chemical bond between the connecting site and the modified site of the active nanoparticle substrate in the processed modified structure.

[0114] In some feasible examples, the processing unit is specifically used to simulate placing active nanoparticles in an aqueous phase, determine the potential energy change value corresponding to the proximity of two active nanoparticles, and use the potential energy change value as the water dispersibility of the active nanoparticles; the processing unit is specifically used to simulate placing active nanoparticles in an oil phase, determine the interfacial tensions corresponding to the first interface and the second interface after the active nanoparticles are adsorbed at the first interface corresponding to the oil phase and the second interface corresponding to the water phase, and use the interfacial tension as the oil-water interfacial tension of the active nanoparticles; the processing unit is specifically used to simulate placing active nanoparticles in a solid phase, determine the number of nanopores through which the active nanoparticles pass, and use the number of nanopores as the oil washing efficiency of the active nanoparticles.

[0115] In some feasible examples, a type of modification group corresponds to an international compound identifier, or a type of modification group corresponds to a protein data bank format.

[0116] All relevant content of each step involved in the above method embodiments can be referenced from the functional description of the corresponding functional module, and their functions will not be repeated here.

[0117] Of course, the active nanoparticle generation device provided in this embodiment of the invention includes, but is not limited to, the modules described above. For example, the active nanoparticle generation device may also include a storage unit. The storage unit may be used to store the program code of the active nanoparticle generation device, and may also be used to store data generated by the active nanoparticle generation device during operation, such as diagnostic data.

[0118] The present invention provides a schematic diagram of the structure of an active nanoparticle generation device, which may include at least one processor, a memory, a communication interface, and a communication bus.

[0119] The following is a detailed description of each component of the active nanoparticle generation device:

[0120] The processor is the control center of the active nanoparticle generation device. It can be a single processor or a collective term for multiple processing elements. For example, the processor can be a central processing unit (CPU), an application-specific integrated circuit (ASIC), or one or more integrated circuits configured to implement the embodiments of the present invention, such as one or more DSPs, or one or more field-programmable gate arrays (FPGAs).

[0121] In a specific implementation, as one embodiment, the processor may include one or more CPUs, such as CPU0 and CPU1. Furthermore, as one embodiment, the apparatus for generating active nanoparticles may include multiple processors, such as CPUs including processors and processors. Each of these processors may be a single-core processor (Single-CPU) or a multi-core processor (Multi-CPU). Here, "processor" may refer to one or more devices, circuits, and / or processing cores for processing data (e.g., computer program instructions).

[0122] The memory can be read-only memory (ROM) or other types of static storage devices capable of storing static information and instructions, random access memory (RAM) or other types of dynamic storage devices capable of storing information and instructions, or electrically erasable programmable read-only memory (EEPROM), compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed discs, laser discs, optical discs, digital versatile discs, Blu-ray discs, etc.), magnetic disk storage media or other magnetic storage devices, or any other medium capable of carrying or storing desired program code in the form of instructions or data structures and accessible by a computer, but not limited to these. The memory can exist independently and be connected to the processor via a communication bus. The memory can also be integrated with the processor.

[0123] In a specific implementation, the memory is used to store the data in this invention and the software program that executes this invention. The processor can perform various functions of the air conditioner by running or executing the software program stored in the memory and by calling the data stored in the memory.

[0124] A communication interface, using any transceiver-like device, is used to communicate with other devices or communication networks, such as Radio Access Networks (RAN), Wireless Local Area Networks (WLAN), terminals, and the cloud. The communication interface may include an acquisition module to implement acquisition functions.

[0125] The communication bus can be an Industry Standard Architecture (ISA) bus, a Peripheral Component Interconnect (PCI) bus, or an Extended Industry Standard Architecture (EISA) bus, etc. This bus can be divided into address bus, data bus, control bus, etc. For ease of representation, it is represented by only one thick line, but this does not indicate that there is only one bus or one type of bus.

[0126] As an example, the acquisition unit of the active nanoparticle generation device performs the same function as the communication interface, the processing unit in the active nanoparticle generation device performs the same function as the processor, and the storage unit in the active nanoparticle generation device performs the same function as the memory.

[0127] This application also provides a vehicle that may include the apparatus for generating active nanoparticles as described in any of the embodiments.

[0128] This application also provides a computer-readable storage medium storing computer-executable instructions, which, when executed by a processor, are used to implement the method in any of the embodiments.

[0129] The above description is merely a specific embodiment of this disclosure, enabling those skilled in the art to understand or implement it. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the general principles defined herein may be implemented in other embodiments without departing from the spirit or scope of this disclosure. Therefore, this disclosure is not to be limited to the embodiments described herein, but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for generating active nanoparticles, characterized in that, include: A first configuration parameter of the substrate for the active nanoparticles and the molecular structure of the modifying group are obtained; wherein, the first configuration parameter includes the type of substrate, the particle diameter of the substrate, the first number of modification sites of the substrate and the type of default group of the substrate, and one molecular structure corresponds to one second configuration parameter, the second configuration parameter includes the type of modifying group and the second number of connection sites of the modifying group, the second number being equal to the first number; Based on the type of the substrate, the particle diameter, and the second quantity, a third quantity of the default groups is determined; A substrate for generating active nanoparticles is generated according to the third quantity and the first configuration parameters; According to the second quantity, generate a modified structure containing the second quantity of the molecular structures; The modified structure is subjected to preset operations to obtain the processed modified structure; wherein, the preset operations include coordinate transformation processing and chemical bond addition processing; The connection sites in the modified structure after treatment are connected to the modification sites of the substrate of the active nanoparticles to obtain the molecular model of the active nanoparticles. Based on the force field parameters of the chemical environment corresponding to the molecular model, the charge carried by each atom in the molecular model is determined; Based on the atomic coordinates of each atom in the molecular model, the charge carried by each atom, and the force field parameters, the molecular model is relaxed to obtain active nanoparticles; wherein, The step of generating the substrate for active nanoparticles according to the third quantity and the first configuration parameters includes: Target particles are generated according to the particle diameter of the substrate and a first number of modification sites on the substrate; The default group is connected to the modification site of the target particle to form a substrate for active nanoparticles; The step of performing a preset operation on the modified structure to obtain the processed modified structure includes: Chemical bonds are added between two atoms connected in the modified structure to obtain a modified structure with added chemical bonds; The atomic coordinates of each atom in the modified structure with added chemical bonds are transformed to obtain the modified structure. In the modified structure, the distance between the linking site and the modification site of the active nanoparticle substrate is equal to the bond length of the chemical bond between the linking site and the modification site of the active nanoparticle substrate; the bond angle between adjacent atoms between the linking site and the modification site of the active nanoparticle substrate is equal to the bond angle of the chemical bond between the linking site and the modification site of the active nanoparticle substrate; and the dihedral angle between adjacent atoms between the linking site and the modification site of the active nanoparticle substrate is equal to the dihedral angle of the chemical bond between the linking site and the modification site of the active nanoparticle substrate.

2. The method for generating active nanoparticles according to claim 1, characterized in that, The method further includes: The active nanoparticles are placed in a target environment for simulation to obtain the performance indicators of the active nanoparticles; wherein, the target environment includes any one of aqueous phase, oil phase and solid phase, and the performance indicators include any one of water dispersibility, oil-water interfacial tension and oil washing efficiency.

3. The method for generating active nanoparticles according to claim 1, characterized in that, Determining the third number of the default groups based on the type of the substrate, the particle diameter, and the second number includes: The maximum number of the default groups is determined based on the type of the substrate and the particle diameter; The third quantity of the default group is determined based on the difference between the maximum quantity and the second quantity.

4. The method for generating active nanoparticles according to claim 1, characterized in that, The type of substrate includes any one of the following: nano-silicon monomers, silicon-containing nanoparticles, nano-graphite, and carbon-containing nanoparticles; the type of the default group includes any one of hydroxyl, methyl, and amino groups.

5. The method for generating active nanoparticles according to claim 1, characterized in that, The step of simulating the placement of the active nanoparticles in a target environment to obtain the performance indicators of the active nanoparticles includes: The active nanoparticles were placed in an aqueous phase for simulation, and the potential energy change value corresponding to the close proximity of two active nanoparticles was determined. The potential energy change value was used as the water dispersibility of the active nanoparticles. The active nanoparticles were placed in the oil phase for simulation. The interfacial tensions of the first and second interfaces after the active nanoparticles were adsorbed at the first interface of the oil phase and the second interface of the water phase were determined, and the interfacial tensions were taken as the oil-water interfacial tensions of the active nanoparticles. The active nanoparticles were placed in a solid phase for simulation to determine the number of nanopores through which the active nanoparticles passed, and the number of nanopores was used as the oil washing efficiency of the active nanoparticles.

6. The method for generating active nanoparticles according to claim 1, characterized in that, A type of modification group corresponds to an international compound identifier, or a type of modification group corresponds to a protein data bank format.

7. A device for generating active nanoparticles, characterized in that, include: The acquisition unit is used to acquire first configuration parameters of the substrate of the active nanoparticles and the molecular structure of the modifying group; wherein, the first configuration parameters include the type of the substrate, the particle diameter of the substrate, the first number of modification sites of the substrate and the type of the default group of the substrate, and one molecular structure corresponds to one second configuration parameter, the second configuration parameter includes the type of the modifying group and the second number of connection sites of the modifying group, the second number being equal to the first number; A processing unit is configured to determine a third number of the default groups based on the type of the substrate obtained by the acquisition unit, the particle diameter obtained by the acquisition unit, and the second number obtained by the acquisition unit. The processing unit is further configured to generate target particles according to the particle diameter of the substrate and a first number of modification sites on the substrate; and to connect the default group to the modification sites of the target particles to form a substrate of active nanoparticles. The processing unit is further configured to generate a modified structure containing the second number of the molecular structures according to the second number obtained by the acquisition unit; The processing unit is further configured to add chemical bonds between two connected atoms in the modified structure to obtain a modified structure with added chemical bonds; and to perform coordinate transformation on the atomic coordinates of each atom in the modified structure with added chemical bonds to obtain a processed modified structure; wherein, the distance between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure is equal to the bond length of the chemical bond between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure; the bond angle between adjacent atoms between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure is equal to the bond angle of the chemical bond between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure; and the dihedral angle between adjacent atoms between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure is equal to the dihedral angle of the chemical bond between the connecting site and the modification site of the substrate of the active nanoparticle in the processed modified structure; wherein, the preset operations include coordinate transformation and chemical bond addition. The processing unit is also used to connect the connection sites in the processed modified structure to the modification sites of the substrate of the active nanoparticles to obtain a molecular model of the active nanoparticles. The processing unit is also used to determine the charge carried by each atom in the molecular model based on the force field parameters of the chemical environment corresponding to the molecular model. The processing unit is further configured to relax the molecular model based on the atomic coordinates of each atom in the molecular model, the charge carried by each atom, and the force field parameters to obtain active nanoparticles.

8. An electronic device, characterized in that, include: A memory and a processor, the memory being used to store a computer program; the processor being used, when executing the computer program, to cause the electronic device to implement the method for generating active nanoparticles according to any one of claims 1-6.

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