Active nanoparticle generation method and device and electronic equipment

Abstract

The invention relates to the technical field of nanoparticle material analogue simulation, in particular to an active nanoparticle generation method and device and electronic equipment. The method comprises the following steps: generating a substrate of active nanoparticles according to a third quantity and a first configuration parameter; according to the second number, generating a modification structure containing a second number of molecular structures; performing preset operation on the modified structure to obtain a treated modified structure; connecting a connection site in the treated modification structure with a modification site of a substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; determining charges carried by each atom in the molecular model based on force field parameters of a chemical environment corresponding to the molecular model; and carrying out relaxation treatment on the molecular model based on the atom coordinate of each atom in the molecular model, the charge carried by each atom and the force field parameter to obtain the active nanoparticles.

Description

Technical Field

[0001] The present disclosure relates to the technical field of nanoparticle material simulation and simulation, and in particular to a method, device and electronic device for generating active nanoparticles. Background Art

[0002] Active nanoparticles are widely used in oil and gas fields to improve oil recovery due to their unique surface and interface properties. The surface group structure of active nanoparticles has a decisive influence on the performance of the material. Traditionally, active nanoparticles are synthesized experimentally, which has high time and labor costs.

[0003] At present, the existing technology mainly relies on experience, and through chemical synthesis methods, active groups with oil displacement potential are modified on the surface of the nanoparticle substrate. The existing method requires researchers to design the synthesis path of multiple functional groups, and perform pre-synthesis and property characterization according to the synthesis path to clarify the feasibility of active nanoparticles modified with specific groups. This research process is time-consuming and labor-intensive, which limits the research and development efficiency of active nanoparticles and affects the application of active nanoparticles in improving 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] In order to solve the above technical problems, the present disclosure provides a method, a device and an electronic device for generating active nanoparticles.

[0006] The technical solution of the present disclosure is as follows:

[0007] In a first aspect, the present disclosure provides a method for generating active nanoparticles, comprising: obtaining first configuration parameters of a substrate of the active nanoparticles, and a molecular structure of a modification 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, one molecular structure corresponds to one second configuration parameter, and the second configuration parameter includes the type of the modification group and the second number of connection sites of the modification group, and the second number is equal to the first number; determining a third number of the default group based on the type of the substrate, the particle diameter, and the second number; generating a substrate of the active nanoparticle according to the third number and the first configuration parameters; generating a modification structure containing a second number of molecular structures according to the second number; performing a preset operation on the modification structure to obtain a processed modification structure; wherein the preset operation includes a coordinate transformation process and a chemical bond addition process; connecting the connection site in the processed modification structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; 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; performing a relaxation process on 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 the active nanoparticle.

[0008] In a second aspect, the present disclosure provides an apparatus for generating active nanoparticles, comprising: an acquisition unit, configured to acquire a first configuration parameter of a substrate of the active nanoparticles, and a molecular structure of a modifying group; wherein the first configuration parameter includes a type of the substrate, a particle diameter of the substrate, a first number of modification sites of the substrate, and a type of a default group of the substrate, and one molecular structure corresponds to one second configuration parameter, and the second configuration parameter includes a type of the modifying group and a second number of connection sites of the modifying group, and the second number is equal to the first number; a processing unit, configured to determine a third number of the default group based on the type of the 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 is further configured to generate the active nanoparticles according to the third number and the first configuration parameter acquired by the acquisition unit. The processing unit is further used to generate a modified structure including a second number of molecular structures according to the second number obtained by the obtaining unit; the processing unit is further used to perform a preset operation on the modified structure to obtain a processed modified structure; wherein the preset operation includes a coordinate transformation process and a chemical bond addition process; the processing unit is further used to connect the connection site in the processed modified structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; the processing unit is further 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 used to perform a relaxation process on 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 the active nanoparticle.

[0009] In a third aspect, the present disclosure provides an electronic device, comprising: a memory and a controller, the memory being used to store a computer program; the controller being used to enable the electronic device to implement any method for generating active nanoparticles provided in the first aspect when executing the computer program.

[0010] In a fourth aspect, the present invention provides a computer-readable storage medium, comprising: a computer program is stored on the computer-readable storage medium, and the computer program is executed by a controller to perform any method for generating active nanoparticles as provided in the first aspect.

[0011] In a fifth aspect, the present invention provides a computer program product. When the computer program product is run on a computer, the computer is enabled to execute any method for generating active nanoparticles provided in the first aspect.

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

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

[0014] In the present disclosure, the name of the above-mentioned active nanoparticle generation device does not limit the device or functional module itself. In actual implementation, these devices or functional modules may appear with other names. As long as the functions of each device or functional module are similar to those of the present disclosure, they belong to the scope of the claims of the present disclosure and their equivalent technologies.

[0015] These and other aspects of the present disclosure will become more apparent from the following description.

[0016] Compared with the prior art, the technical solution provided by the present invention has the following advantages:

[0017] The present disclosure provides a method for generating active nanoparticles, which comprises the following steps: obtaining first configuration parameters of a substrate of the active nanoparticles and a molecular structure of a modification group; determining a third number of default groups based on the type of the substrate, the particle diameter and the second number; generating a substrate of the active nanoparticles according to the third number and the first configuration parameters; generating a modification structure including a second number of molecular structures according to the second number; 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 substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; 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 performing relaxation processing on 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 the active nanoparticles.

[0018] In this way, researchers can set the first configuration parameters of the substrate of the active nanoparticles to be studied, and the second configuration parameters of the molecular structure of the modifying group to be synthesized on the substrate, and then execute the electronic device provided by the present disclosure to generate active nanoparticles based on the set first configuration parameters and second configuration parameters. Since researchers do not need to synthesize active nanoparticles by chemical synthesis, but synthesize active nanoparticles by electronic devices, the synthesis time of synthesizing active nanoparticles is shortened, and the research and development efficiency of active nanoparticles can be improved, solving the problem of how to improve the research and development efficiency of active nanoparticles. BRIEF DESCRIPTION OF THE DRAWINGS

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

[0020] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings required for use in the embodiments or the description of the prior art will be briefly introduced below. Obviously, for ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative labor.

[0021] Figure 1 Schematically shows one of the flow charts of the method for generating active nanoparticles provided in the first embodiment;

[0022] Figure 2 Schematic diagram of a silicon dioxide unit cell of the method for generating active nanoparticles provided in Example 1 is exemplarily shown;

[0023] Figure 3 Schematic diagram of the spherical boundary of the method for generating active nanoparticles provided in the first embodiment is exemplarily shown in FIG.

[0024] Figure 4 Schematic diagram of the spherical boundary filled with silicon dioxide unit cells in the method for generating active nanoparticles provided in the first embodiment is exemplarily shown;

[0025] Figure 5 Schematic diagram of a substrate of active nanoparticles in the method for generating active nanoparticles provided in Example 1 is exemplarily shown;

[0026] Figure 6 Schematic diagram of the molecular structure of the modification group of the method for generating active nanoparticles provided in Example 1 is exemplified in FIG.

[0027] Figure 7 Schematic diagram of the modified sulfonic group active nanoparticles of the method for generating active nanoparticles provided in Example 1 is exemplarily shown;

[0028] Figure 8 The second schematic diagram of the process of generating active nanoparticles provided in the first embodiment is shown in FIG.

[0029] Fig. 9 Schematic diagram of the dispersibility evaluation system of the method for generating active nanoparticles provided in Example 1 is exemplarily shown in FIG.

[0030] Fig.10 Schematic diagram of the interfacial tension evaluation system of the method for generating active nanoparticles provided in Example 1 is shown in FIG.

[0031] Fig.11 Schematic diagram of the oil washing efficiency evaluation system of the method for generating active nanoparticles provided in the first embodiment is shown in FIG.

[0032] Fig.12 The third schematic diagram of the process of the method for generating active nanoparticles provided in the first embodiment is shown in FIG.

[0033] Fig.13 FIG4 is a flow chart of the method for generating active nanoparticles provided in the first embodiment;

[0034] Fig.14 Schematic diagram 5 of the process for generating active nanoparticles provided in the first embodiment is shown in FIG.

[0035] Fig.15 Schematic diagram 6 of the process for generating active nanoparticles provided in the first embodiment is shown in FIG.

[0036] Fig.16FIG. 7 is a flow chart showing, by way of example, the method for generating active nanoparticles provided in the first embodiment. DETAILED DESCRIPTION

[0037] In order to more clearly understand the above-mentioned objectives, features and advantages of the present disclosure, the scheme of the present disclosure will be further described below. It should be noted that the embodiments of the present disclosure and the features in the embodiments can be combined with each other without conflict.

[0038] In the following description, many specific details are set forth to facilitate a full understanding of the present disclosure, but the present disclosure may also be implemented in other ways different from those described herein; it is obvious that the embodiments in the specification are only part of the embodiments of the present disclosure, rather than all of the embodiments.

[0039] It should be noted that, in this article, relational terms such as "first" and "second" are only used to distinguish one entity or operation from another entity or operation, and do not necessarily require or imply any such actual relationship or order between these entities or operations. Moreover, the terms "include", "comprise" or any other variants thereof are intended to cover non-exclusive inclusion, so that a process, method, article or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, article or device. In the absence of further restrictions, the elements defined by the sentence "comprise a ..." do not exclude the existence of other identical elements in the process, method, article or device including the elements.

[0040] The default group in the embodiments of the present disclosure 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 in a molecular structure unless it is deliberately replaced or modified.

[0041] The substrate in the embodiments of the present disclosure refers to a base material or surface that provides support or attachment for the modification group, or a base material or surface that provides support or attachment for other substances or structures.

[0042] The modifying groups in the embodiments of the present disclosure refer to specific functional groups or molecular fragments introduced into a molecule or material by chemical means, in order to change or enhance the physical, chemical, or biological properties of the molecule or material. By introducing modifying groups, the functionalization of the molecular structure can be achieved, giving it new properties.

[0043] The modification sites in the embodiments of the present disclosure refer to specific atoms or groups in the molecule during molecular design or synthesis. They have high reactivity and can combine with the modification groups through chemical reactions to change the chemical properties of the molecule.

[0044] The protein data bank format PDB format in the embodiment of the present disclosure, whose full name is Protein Data Bank format, is a standard file format mainly used to store the structural data of biological macromolecules (such as proteins, nucleic acids, etc.).

[0045] The GAFF force field (General Amber Force Field) in the embodiments of the present disclosure is a force field specially designed for simulating small organic molecules, which covers most of the organic chemical space composed of C, N, O, S, P, H, F, Cl, Br and I.

[0046] The interaction energy in the embodiments of the present disclosure refers to the electric potential energy of a charged system which is equal to the sum of the independent electric potential energy and the interaction energy of each part.

[0047] The relaxation process in the embodiments of the present disclosure mainly involves a process of gradually recovering from a non-equilibrium state to an equilibrium state.

[0048] The oil phase in the embodiments of the present disclosure refers to a liquid substance composed of one or more oils.

[0049] Embodiment 1

[0050] Figure 1 The schematic diagram of the process of generating active nanoparticles is shown in FIG. 1 . The execution subject of 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 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, one molecular structure corresponds to one second configuration parameter, the second configuration parameters include the type of the modifying group and the second number of the attachment sites of the modifying group, and the second number is equal to the first number.

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

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

[0054] In some examples, the attachment site is determined by the user specifying a particular atom.

[0055] S12. Determine a third number of default groups based on the type of substrate, the particle diameter, and the second number.

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

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

[0058] (1) According to the type of substrate, the basic component unit of the core of the active nanoparticle substrate is clarified. For example, the basic component unit of silica nanoparticles is the unit cell (crystal) of silica, and the basic component unit of carbon nanoparticles is the regular tetrahedral structure (amorphous) of carbon. Take the unit cell of silica as an example ( Figure 2 ), the unit cell of silicon dioxide includes 8 silicon atoms 2 located at the vertices, 6 silicon atoms located at the center of the face, and 4 silicon atoms and 16 oxygen atoms 1 forming 4 silicon-oxygen tetrahedrons evenly staggered inside the unit cell. The length of the silicon dioxide unit cell is 0.5nm, the width is 0.54nm, and the height is 0.86nm.

[0059] (2) According to the particle diameter r of the substrate of the required active nanoparticles, a spherical boundary with a radius r is constructed with the set origin as the sphere center o, such as Figure 3 shown.

[0060] (3) Place the silicon dioxide unit cell in a Figure 3 The spherical boundary shown is stacked in the growth direction until the spherical boundary is filled with silicon dioxide unit cells, forming a Figure 4 The cross-sectional view shown in (a) of FIG. 1 is shown in FIG. 2 ; the atoms inside the spherical boundary and on the edge of the spherical boundary (which can be any one of oxygen atoms and silicon atoms) are retained, and the atoms outside the spherical boundary are deleted, forming the cross-sectional view shown in FIG. Figure 4 The cross-sectional view shown in (b) in FIG. 4 is finally formed as shown in FIG. Figure 4 (c) is a three-dimensional image of the substrate of the active nanoparticles without the default groups and the modified groups.

[0061] (4) Count the number of unsaturated bonds on the surface of active nanoparticles that do not contain groups, which is the maximum number of default 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 including 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 the second number of modifying groups.

[0065] S15, performing a preset operation on the modified structure to obtain a processed modified structure; wherein the preset operation includes a coordinate transformation process and a chemical bond addition process;

[0066] S16, connecting the connection site in the treated modified structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle;

[0067] S17. 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;

[0068] S18. 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.

[0069] For example, the following process is described by taking the active nano-silica particles modified with sulfonic groups as an example:

[0070] D1. Setting and inputting the substrate: The substrate type of the active nanoparticles is set to be silicon dioxide crystal, the particle diameter is 2 nm, the first number of modification sites is 56, the default group type is hydroxyl group (composed of 1 oxygen atom 1 and 1 hydrogen atom 3), the third number of default groups is 41, and the substrate of the active nanoparticles formed is as follows: Figure 5 shown.

[0071] D2. Setting and inputting the modification group: Set the type of the modification group to sulfonyl, and the molecular structure of the modification group to Figure 6 As shown (including 3 carbon atoms 4 (respectively 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 attachment site of the modification group is set to C1, and the second number of the attachment sites of the modification group is 15. Figure 6 The replication and coordinate transformation were performed to form a set of 15 sulfonyl modification groups.

[0072] D3. Constructing the molecular model of active nanoparticles: performing overall coordinate transformation on 15 sulfonic groups respectively, controlling the distance d between the connection site C1 and the unsaturated silicon atom on the substrate to 0.18 nm, the O-Si-C bond angle to 110°, the dihedral angles formed by the three oxygen atoms on the silicon atom and the modifying group, such as the angle between the first oxygen atom on the silicon atom and the Si-carbon atom C1 three-point plane of the modifying group and the Si-C1-C2 three-point plane is 35°, the angle between the second oxygen atom on the silicon atom and the Si-C1 three-point plane of the modifying group and the Si-C1-C2 three-point plane is -80°, the angle between the third oxygen atom on the silicon atom and the Si-carbon atom C1 three-point plane of the modifying group and the Si-C1-C2 three-point plane is 160°, and the active nanoparticles of the modified sulfonic groups are obtained, such as Figure 7 shown.

[0073] D4. Construct the charge carried by each atom in the molecular model of active nanoparticles, such as: setting the active nanoparticles to exist in a water environment, assigning force field parameters to the active nanoparticles according to the GAFF force field rules, thereby obtaining the charge carried by each atom in the molecular model of the active nanoparticles.

[0074] D5. Generation of active nanoparticles: 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.

[0075] According to the method for generating active nanoparticles provided in the embodiment of the present disclosure, researchers can set the first configuration parameter of the substrate of the active nanoparticles to be studied, and the second configuration parameter of the molecular structure of the modifying group to be synthesized on the substrate, and then execute the electronic device provided by the present disclosure to generate active nanoparticles based on the set first configuration parameter and second configuration parameter. Since researchers do not need to synthesize active nanoparticles by chemical synthesis, but synthesize active nanoparticles by electronic devices themselves, the synthesis time of synthesizing active nanoparticles is shortened, thereby improving the research and development efficiency of active nanoparticles.

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

[0077] S19. Place the active nanoparticles in a target environment for simulation to obtain 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.

[0078] In some examples, the performance indicators of active nanoparticles can be calculated by molecular simulation programs when the active nanoparticles are placed in a target environment for simulation. Among them, molecular simulation programs, molecular simulation software and computational chemistry software have related technologies, such as GROMACS and LAMMPS, the former is a molecular dynamics package for studying biomolecular systems, and the latter is an open source molecular simulation software package. Computational chemistry software such as Gaussian can more conveniently calculate the charge distribution of molecules.

[0079] In some examples, the method for generating active nanoparticles provided by the embodiments of the present disclosure sets three molecular simulation systems when evaluating the performance indicators of active nanoparticles, such as Fig. 9 The decentralized evaluation system shown, Fig.10 The interfacial tension evaluation system shown and Fig.11 The oil washing efficiency evaluation system shown in the figure uses the molecular simulation software GROMACS to calculate the active nanoparticles into Fig. 9 The potential energy change value corresponding to the approach of two active nanoparticles 2 and 3 in the aqueous phase 1 shown in FIG. 1 ; at the same time, the active nanoparticles are placed in the aqueous phase 1 as shown in FIG. 1 , and the active nanoparticles are placed in the aqueous phase 1 as shown in FIG. 1 . Fig.10 The interfacial tensions of the first interface and the second interface after the active nanoparticles 2 or 3 in the oil phase 1 are adsorbed at the first interface corresponding to the oil and the second interface corresponding to the water; at the same time, the active nanoparticles are placed in the oil phase 1 as shown in the figure by calculation using the molecular simulation software GROMACS. Fig.11 The number of active nanoparticles 2 or 3 in the solid phase 5 passing through the nanopores containing the oil phase is shown. Thus, 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 in the nanopores can be obtained.

[0080] In some examples, the method for generating active nanoparticles provided by the embodiments of the present disclosure also provides the dispersibility, interfacial tension and oil washing efficiency of the nanoparticle substrate under the condition of unmodified active groups, such as Fig.12 As shown in (a), the horizontal axis is the molecular distance (in nanometers nm), and the vertical axis is the intermolecular potential energy (in kilocalories per mole kcal / mol). It can be seen that for the same molecular distance, the potential energy of the unmodified active nanoparticles is greater than that of the active nanoparticles modified with sulfonic groups; Fig.12 As shown in (b), the horizontal axis is the simulation time (in picoseconds ps), and the vertical axis is the interfacial tension (in millinewtons per meter mN / m). It can be seen that for the same simulation time, the interfacial tension of the unmodified active nanoparticles is greater than the interfacial tension of the active nanoparticles modified with sulfonic groups; Fig.12As shown in (c), the horizontal axis is the nanoparticle type and the vertical axis is the oil recovery efficiency. It can be seen that the oil recovery efficiency of the unmodified active nanoparticles is lower than that of the active nanoparticles modified with sulfonic groups. It can be seen that after the active groups are modified, the dispersibility, interfacial tension and oil washing efficiency of the nanoparticles are improved to a certain extent. This method can intuitively and quickly help researchers evaluate the active nanoparticles modified with specific groups.

[0081] In some possible implementation examples, combined with Figure 1 ,like Fig.13 As shown, the above S12 can be specifically implemented through the following S120 and S121.

[0082] S120, determining a maximum number of default groups based on the type of substrate and the particle diameter;

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

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

[0085] In some possible implementation examples, combined with Figure 1 ,like Fig.14 As shown, the above S13 can be specifically implemented through the following S130 and S131.

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

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

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

[0089] In some possible implementation examples, combined with Figure 1 ,like Fig.15 As shown, the above S14 can be specifically implemented through the following S140 and S141.

[0090] S140, adding a chemical bond between two atoms connected in the modified structure to obtain a modified structure with an added chemical bond;

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

[0092] In some possible implementation examples, combined with Figure 8 ,like Fig.16 As shown, the above S19 can be specifically implemented through the following S190-S192.

[0093] S190, placing active nanoparticles into a water phase for simulation, determining a potential energy change value corresponding to when two active nanoparticles are close to each other, and using the potential energy change value as the water dispersibility of the active nanoparticles.

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

[0095] S191. Place active nanoparticles into an oil phase for simulation, 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 and the second interface corresponding to the water, and use the interfacial tension as the oil-water interfacial tension of the active nanoparticles.

[0096] S192. Place active nanoparticles into a solid phase for simulation, determine the number of nanopores containing an oil phase through which the active nanoparticles pass, and use the number of nanopores 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 embodiments, a modification group type corresponds to an international compound identifier, or a modification group type corresponds to a protein data bank format.

[0099] Embodiment 2

[0100] A schematic structural diagram of a device for generating active nanoparticles provided in a second embodiment of the present application, the device for generating active nanoparticles comprises: an acquisition unit 91 and a processing unit 92 .

[0101] An acquisition unit 91 is used to acquire a first configuration parameter of a substrate of active nanoparticles and a molecular structure of a modification group; wherein the first configuration parameter includes a type of substrate, a particle diameter of the substrate, a first number of modification sites of the substrate and a type of a default group of the substrate, one molecular structure corresponds to one second configuration parameter, and the second configuration parameter includes a type of modification group and a second number of connection sites of the modification group, and the second number is equal to the first number;

[0102] A processing unit 92, configured to determine a third number of the default groups based on the type of the substrate acquired by the acquisition unit 91, the particle diameter acquired by the acquisition unit 91, and the second number acquired by the acquisition unit 91;

[0103] The processing unit 92 is further used to generate a substrate of active nanoparticles according to the third quantity and the first configuration parameter acquired by the acquisition unit 91;

[0104] The processing unit 92 is further configured to generate a modified structure including a second number of molecular structures according to the second number obtained by the obtaining unit 91;

[0105] The processing unit 92 is further used to perform a preset operation on the modified structure to obtain a processed modified structure; wherein the preset operation includes a coordinate transformation process and a chemical bond addition process;

[0106] The processing unit 92 is also used to connect the connection site in the processed modified structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle;

[0107] The processing unit 92 is further 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 92 is further used to perform relaxation processing on 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.

[0109] In some feasible examples, the processing unit 92 is also used to place the active nanoparticles into a target environment for simulation to obtain 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 feasible examples, the processing unit 92 is specifically used to determine the maximum number of the default group based on the type of substrate obtained by the acquisition unit 91 and the particle diameter obtained by the acquisition unit 91; the processing unit 92 is specifically used to determine the third number of the default group based on the difference between the maximum number and the second number obtained by the acquisition unit 91.

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

[0112] In some feasible examples, the processing unit 92 is specifically used to generate target particles according to the particle diameter of the substrate obtained by the acquisition unit 91 and the first number of modification sites of the substrate obtained by the acquisition unit 91; the processing unit 92 is specifically used to connect the default group with the modification site of the target particle to form a substrate of active nanoparticles.

[0113] In some feasible examples, the processing unit 92 is specifically used to add a chemical bond between two atoms connected in the modified structure to obtain a modified structure with an added chemical bond; the processing unit 92 is specifically used to perform coordinate transformation processing on the atomic coordinates of each atom in the modified structure with an added chemical bond to obtain a modified structure after processing; wherein the distance between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing is equal to the bond length of the chemical bond between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing, the bond angle of adjacent atoms between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing is equal to the bond angle of the chemical bond between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing, and the dihedral angle of adjacent atoms between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing is equal to the dihedral angle of the chemical bond between the connection site and the modification site of the substrate of the active nanoparticle in the modified structure after processing.

[0114] In some feasible examples, the processing unit 92 is specifically used to place the active nanoparticles into the water phase for simulation, determine the potential energy change value corresponding to when two active nanoparticles are close to each other, and use the potential energy change value as the water dispersibility of the active nanoparticles; the processing unit 92 is specifically used to place the active nanoparticles into the oil phase for simulation, determine the interfacial tension corresponding to the first interface and the second interface after the active nanoparticles are adsorbed at the first interface corresponding to the oil and the second interface corresponding to the water, and use the interfacial tension as the oil-water interfacial tension of the active nanoparticles; the processing unit 92 is specifically used to place the active nanoparticles into the solid phase for simulation, determine the number of nanopores containing the oil phase through which the active nanoparticles pass, and use the number of nanopores as the oil washing efficiency of the active nanoparticles.

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

[0116] Among them, all relevant contents of each step involved in the above method embodiment can be referred to the functional description of the corresponding functional module, and its role will not be repeated here.

[0117] Of course, the active nanoparticle generation device provided in the embodiment of the present invention includes but is not limited to the above modules, for example, the active nanoparticle generation device may also include a storage module 93. The storage module 93 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] A schematic structural diagram of a device for generating active nanoparticles provided in an embodiment of the present invention, the device for generating active nanoparticles may include: at least one processor 51 , a memory 52 , a communication interface 53 and a communication bus 54 .

[0119] The following is a detailed introduction to the various components of the active nanoparticle generation device:

[0120] The processor 51 is the control center of the device for generating active nanoparticles, and may be a processor or a general term for a plurality of processing elements. For example, the processor 51 is a central processing unit (CPU), or 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 an embodiment, the processor 51 may include one or more CPUs, such as CPU0 and CPU1 included in the CPU. Also, as an embodiment, the device for generating active nanoparticles may include multiple processors, such as CPU including processor 51 and processor 55. Each of these processors may be a single-core processor (Single-CPU) or a multi-core processor (Multi-CPU). The processor here may refer to one or more devices, circuits, and / or processing cores for processing data (such as computer program instructions).

[0122] The memory 52 may be a read-only memory (ROM) or other types of static storage devices that can store static information and instructions, a random access memory (RAM) or other types of dynamic storage devices that can store information and instructions, or an electrically erasable programmable read-only memory (EEPROM), a compact disc read-only memory (CD-ROM) or other optical disc storage, optical disc storage (including compressed optical disc, laser disc, optical disc, digital versatile disc, Blu-ray disc, etc.), a magnetic disk storage medium or other magnetic storage device, or any other medium that can be used to carry or store the desired program code in the form of instructions or data structures and can be accessed by a computer, but is not limited thereto. The memory 52 may exist independently and be connected to the processor 51 via a communication bus 54. The memory 52 may also be integrated with the processor 51.

[0123] In a specific implementation, the memory 52 is used to store the data of the present invention and execute the software program of the present invention. The processor 51 can execute various functions of the air conditioner by running or executing the software program stored in the memory 52 and calling the data stored in the memory 52.

[0124] The communication interface 53 uses any transceiver-like device to communicate with other devices or communication networks, such as Radio Access Network (RAN), Wireless Local Area Networks (WLAN), terminals, the cloud, etc. The communication interface 53 may include an acquisition module to implement the acquisition function.

[0125] The communication bus 54 may be an Industry Standard Architecture (ISA) bus, a Peripheral Component Interconnect (PCI) bus, or an Extended Industry Standard Architecture (EISA) bus, etc. The bus may be divided into an address bus, a data bus, a control bus, etc. For ease of representation, only one thick line is used, but this does not mean that there is only one bus or one type of bus.

[0126] As an example, the function implemented by the acquisition module 91 of the active nanoparticle generation device is the same as that of the communication interface 53, the function implemented by the processing module 92 in the active nanoparticle generation device is the same as that of the processor 51, and the function implemented by the storage module 93 in the active nanoparticle generation device is the same as that of the memory 52.

[0127] An embodiment of the present application also provides a vehicle, which may include the device for generating active nanoparticles in any embodiment.

[0128] An embodiment of the present application further provides a computer-readable storage medium, in which computer-executable instructions are stored. When the computer-executable instructions are executed by a processor, they are used to implement the method in any embodiment.

[0129] The above description is only a specific embodiment of the present disclosure, so that those skilled in the art can understand or implement the present disclosure. Various modifications to these embodiments will be 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 the present disclosure. Therefore, the present disclosure will not be limited to the embodiments described herein, but will conform to the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for generating active nanoparticles, characterized in that: include: Obtaining first configuration parameters of a substrate of active nanoparticles and a molecular structure of a modification 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 a default group of the substrate, one molecular structure corresponds to one second configuration parameter, the second configuration parameter includes the type of the modification group and the second number of the connection sites of the modification group, and the second number is equal to the first number; determining a third number of the default groups based on the type of the substrate, the particle diameter, and the second number; generating a substrate of active nanoparticles according to the third quantity and the first configuration parameter; According to the second number, generating a modified structure comprising the second number of the molecular structures; 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 bond processing; Connecting the connection site in the treated modified structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; 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; The molecular model is relaxed 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.

2. The method for producing active nanoparticles according to claim 1, characterized in that: The method further comprises: The active nanoparticles are placed in a target environment for simulation to obtain performance indicators of the active nanoparticles; wherein the target environment includes any one of a water 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.

3. The method for producing active nanoparticles according to claim 1, characterized in that: The step of determining the third number of the default groups based on the type of the substrate, the particle diameter, and the second number comprises: determining a maximum number of the default groups based on the type of the substrate and the particle diameter; A third number of the default groups is determined based on a difference between the maximum number and the second number.

4. The method for producing active nanoparticles according to claim 1, characterized in that: The type of the substrate includes: any one of 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.

5. The method for producing active nanoparticles according to claim 1, characterized in that: The step of generating a substrate of active nanoparticles according to the third quantity and the first configuration parameter comprises: generating target particles according to a particle diameter of a substrate and a first number of modification sites of the substrate; The default group is connected to the modification site of the target particle to form a substrate of active nanoparticles.

6. The method for producing active nanoparticles according to claim 1, characterized in that: The step of performing a preset operation on the modified structure to obtain a processed modified structure includes: Adding a chemical bond between two atoms connected in the modified structure to obtain a modified structure with an added chemical bond; Coordinate transformation processing is performed on the atomic coordinates of each atom in the modified structure with added chemical bonds to obtain a modified structure after processing; wherein the distance between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle is equal to the bond length of the chemical bond between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle, the bond angle of adjacent atoms between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle is equal to the bond angle of the chemical bond between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle, and the dihedral angle of adjacent atoms between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle is equal to the dihedral angle of the chemical bond between the connection site in the modified structure after processing and the modification site of the substrate of the active nanoparticle.

7. The method for producing active nanoparticles according to claim 2, characterized in that: The step of placing the active nanoparticles in a target environment for simulation to obtain performance indicators of the active nanoparticles includes: The active nanoparticles are placed in a water phase for simulation, and a potential energy change value corresponding to when two active nanoparticles are close to each other is determined, and the potential energy change value is used as the water dispersibility of the active nanoparticles; The active nanoparticles are placed in an oil phase for simulation, and 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 and the second interface corresponding to the water are determined, and the interfacial tensions are used as the oil-water interfacial tensions of the active nanoparticles; The active nanoparticles are placed in a solid phase for simulation, the number of nanopores containing an oil phase through which the active nanoparticles pass is determined, and the number of nanopores is used as the oil washing efficiency of the active nanoparticles.

8. The method for producing active nanoparticles according to claim 1, characterized in that: A modification group type corresponds to an International Compound Identifier, or a modification group type corresponds to a Protein Data Bank format.

9. A device for generating active nanoparticles, characterized in that: include: An acquisition unit is used to acquire a first configuration parameter of a substrate of active nanoparticles and a molecular structure of a modification group; wherein the first configuration parameter includes a type of substrate, a particle diameter of the substrate, a first number of modification sites of the substrate and a type of a default group of the substrate, and one molecular structure corresponds to one second configuration parameter, and the second configuration parameter includes a type of modification group and a second number of connection sites of the modification group, and the second number is equal to the first number; a processing unit, configured to determine a third number of the default groups based on the type of the substrate acquired by the acquisition unit, the particle diameter acquired by the acquisition unit, and the second number acquired by the acquisition unit; The processing unit is further used to generate a substrate of active nanoparticles according to the third number and the first configuration parameter acquired by the acquisition unit; The processing unit is further configured to generate a modified structure including the second number of the molecular structures according to the second number acquired by the acquiring unit; The processing unit is further used to perform a preset operation on the modified structure to obtain a processed modified structure; wherein the preset operation includes a coordinate transformation process and a chemical bond addition process; The processing unit is further used to connect the connection site in the treated modified structure with the modification site of the substrate of the active nanoparticle to obtain a molecular model of the active nanoparticle; The processing unit is further 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 used to perform relaxation processing on 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.

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

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