Vapor phase inhibitor screening method, terminal and readable storage medium

Abstract

The invention relates to a gas phase corrosion inhibitor screening method, a terminal and a readable storage medium, and the method comprises the steps: obtaining a gas phase corrosion inhibitor list, and carrying out the preliminary screening of each gas phase corrosion inhibitor in the gas phase corrosion inhibitor list; performing irradiation simulation on each gas phase corrosion inhibitor to obtain each gas phase corrosion inhibitor irradiation parameter of each gas phase corrosion inhibitor; and screening the gas phase corrosion inhibitors according to the irradiation parameters of the gas phase corrosion inhibitors. According to the method, the protection mechanism of the vapor phase corrosion inhibitor and the damage mechanism under the irradiation condition are simulated, the key vapor phase corrosion inhibitor irradiation parameters of the vapor phase corrosion inhibitor for predicting the anti-irradiation performance are researched, and the vapor phase corrosion inhibitor is rapidly screened through the vapor phase corrosion inhibitor irradiation parameters; the problems that in the prior art, gas phase corrosion inhibitor screening depends on manual experience, and time and labor are wasted are solved.

Description

Technical Field

[0001] The present invention relates to the technical field of data processing, and in particular to a method for screening a vapor phase corrosion inhibitor, a terminal and a readable storage medium. Background Art

[0002] As a clean and efficient form of energy, nuclear energy can reduce dependence on traditional fossil fuels to a certain extent, realize the diversification of energy structure, help mitigate the impact of climate change, and reduce air pollution. However, Binhai nuclear power plants are exposed to high temperatures, neutron radiation, and special corrosive environments in the coastal areas for a long time. The corrosion failure of equipment and structural materials has an adverse effect on the safe operation of nuclear power plants. Nuclear power maintenance is "large-scale, multi-project, and heavy-duty". The internal structure of nuclear power plants is complex, and the materials and the service environments involved are diverse, and the corrosion problems are complex and diverse. The anti-corrosion research on Binhai nuclear power plants focuses on the development of anti-corrosion materials with good corrosion resistance, good weather resistance, and good adhesion to extend the service life of equipment and structures and reduce maintenance costs. Therefore, considering the irradiation and corrosive service environment of Binhai nuclear power plants during long-term use, the development of new and efficient protective materials with radiation resistance and excellent anti-corrosion performance is a key issue in the development of protective materials for Binhai nuclear power plants.

[0003] Volatile Corrosion Inhibition (VCI) has been valued in ships and marine engineering equipment in recent years because of its rapid, simple, low-cost and environmentally friendly anti-rust treatment, especially its ability to achieve complex internal structures such as cabins. The vapor phase corrosion inhibitor can volatilize anti-corrosion groups to act on the metal surface, forming an oxidative passivation film or a precipitation film, isolating the metal from the outside world and protecting the metal from corrosion. In addition, the protective film formed by the vapor phase corrosion inhibitor can effectively block neutron radiation, thereby achieving a long-term and stable anti-rust effect. However, most of the vapor phase corrosion inhibitors currently on the market are simple compounds that are volatile and unstable in nature. In a radiation environment, the single bonds in the molecular structure of the vapor phase corrosion inhibitor are very easy to be gradually decomposed or accelerated volatilization after the accumulation of radiation due to their low bond energy, which greatly shortens the action time of the corrosion inhibitor. For this reason, it is necessary to screen the vapor phase corrosion inhibitor to obtain a vapor phase corrosion inhibitor with a high bond energy structure that is resistant to radiation and corrosion.

[0004] Traditional research mainly relies on laboratory experiments, which are limited by conditions and make it difficult to fully explore the complex material design space. In addition, the trial-and-error method based on experiments to explore suitable corrosion inhibitor molecular types and reaction conditions requires high labor and time costs, and it is impossible to efficiently customize the screening and design of corrosion inhibitors for coastal nuclear power plants that meet protection goals. Summary of the invention

[0005] The purpose of the present invention is to provide a method, terminal and readable storage medium for screening vapor phase corrosion inhibitors, aiming to solve the problem that the screening of vapor phase corrosion inhibitors in the prior art relies on manual labor, which is time-consuming and labor-intensive.

[0006] The technical solution adopted by the present invention to solve the technical problem is as follows:

[0007] The present invention provides a method for screening a vapor phase corrosion inhibitor, which comprises:

[0008] Obtaining a list of vapor phase corrosion inhibitors, and performing preliminary screening on each vapor phase corrosion inhibitor in the list of vapor phase corrosion inhibitors;

[0009] Performing irradiation simulation on the vapor phase corrosion inhibitor to obtain irradiation parameters of each vapor phase corrosion inhibitor;

[0010] The vapor phase corrosion inhibitors are screened according to their irradiation parameters.

[0011] Furthermore, the preliminary screening of each vapor phase corrosion inhibitor in the vapor phase corrosion inhibitor list specifically includes:

[0012] For each of the vapor phase corrosion inhibitors, obtaining the most stable configuration of the vapor phase corrosion inhibitor molecule;

[0013] For each of the vapor phase corrosion inhibitors, obtaining preliminary performance parameters according to the most stable configuration of the vapor phase corrosion inhibitor molecules;

[0014] The vapor phase corrosion inhibitors that do not meet the set requirements are screened out according to the preliminary performance parameters of each of the vapor phase corrosion inhibitors.

[0015] Furthermore, the method of obtaining the most stable configuration of the vapor phase corrosion inhibitor molecule specifically includes:

[0016] Establish the molecular model of vapor phase corrosion inhibitor;

[0017] The molecular model of the vapor phase corrosion inhibitor is optimized by using a quantum chemical method based on first principles to obtain the most stable configuration of the vapor phase corrosion inhibitor molecule.

[0018] Furthermore, obtaining preliminary performance parameters according to the most stable configuration of the vapor phase corrosion inhibitor molecule specifically includes:

[0019] Performing molecular precipitation film formation simulation according to the most stable configuration of the vapor phase corrosion inhibitor molecule to obtain the molecular precipitation film formation rate and molecular precipitation film formation time of the vapor phase corrosion inhibitor;

[0020] Obtaining the corrosion inhibition performance of the vapor phase corrosion inhibitor according to the most stable configuration of the vapor phase corrosion inhibitor molecule;

[0021] The molecular precipitation film-forming rate, the molecular precipitation film-forming time and the corrosion inhibition performance are taken as the preliminary performance parameters.

[0022] Furthermore, the molecular precipitation film-forming simulation is performed according to the most stable configuration of the vapor phase corrosion inhibitor molecule to obtain the molecular precipitation film-forming rate and molecular precipitation film-forming time of the vapor phase corrosion inhibitor, specifically including:

[0023] Acquire the set temperature, pressure and chemical potential, and simulate the molecular precipitation film forming process by the grand canonical Monte Carlo method according to the temperature, pressure and chemical potential to obtain the molecular precipitation film forming curve;

[0024] The precipitation film forming rate and the molecular precipitation film forming time are obtained according to the molecular precipitation film forming curve.

[0025] Furthermore, the corrosion inhibition performance of the vapor phase corrosion inhibitor is obtained according to the most stable configuration of the vapor phase corrosion inhibitor molecule, specifically including:

[0026] The adsorption performance of the gas phase corrosion inhibitor on iron is calculated by density functional theory according to the most stable configuration of the gas phase corrosion inhibitor molecule;

[0027] The adsorption performance is taken as the corrosion inhibition performance.

[0028] Furthermore, the irradiation simulation of the vapor phase corrosion inhibitor to obtain the irradiation parameters of each vapor phase corrosion inhibitor specifically includes:

[0029] For each gas phase corrosion inhibitor, the molecular precipitation film formation simulation is performed according to the most stable configuration of the gas phase corrosion inhibitor molecule to obtain a stable film structure;

[0030] Simulating the precipitation structure destruction process of the stable film structure under irradiation, and calculating the molecular bond energy, functional group type and molecular energy of the vapor phase corrosion inhibitor under radiation;

[0031] The molecular bond energy, the functional group type and the molecular energy are used as the irradiation parameters of the vapor phase corrosion inhibitor.

[0032] Furthermore, the screening of each of the vapor phase corrosion inhibitors according to the irradiation parameters of each of the vapor phase corrosion inhibitors specifically includes:

[0033] For each vapor phase corrosion inhibitor, the molecular bond energy, the functional group type and the molecular energy are input into a radiation resistance prediction model, and the radiation resistance prediction model outputs the radiation resistance level of the vapor phase corrosion inhibitor;

[0034] Filter out vapor phase corrosion inhibitors whose radiation resistance level is lower than the set threshold.

[0035] In addition, to achieve the above-mentioned purpose, the present invention also provides a terminal, which includes: a memory, a processor, and a vapor phase corrosion inhibitor screening program stored in the memory and run on the processor, and when the vapor phase corrosion inhibitor screening program is executed by the processor, the terminal is controlled to implement the steps of the vapor phase corrosion inhibitor screening method as described above.

[0036] In addition, to achieve the above-mentioned purpose, the present invention also provides a readable storage medium, which stores a vapor phase corrosion inhibitor screening program, and when the vapor phase corrosion inhibitor screening program is executed by a processor, the steps of the vapor phase corrosion inhibitor screening method as described above are implemented.

[0037] The present invention adopts the above technical solution to achieve the following effects:

[0038] The present invention simulates the protection mechanism of gas-phase corrosion inhibitors and their destruction mechanism under irradiation conditions, studies the key irradiation parameters of gas-phase corrosion inhibitors for predicting the radiation resistance of gas-phase corrosion inhibitors, and realizes rapid screening of gas-phase corrosion inhibitors through the irradiation parameters of gas-phase corrosion inhibitors, thereby solving the problem that the screening of gas-phase corrosion inhibitors in the prior art relies on manual experience, which is time-consuming and labor-intensive. BRIEF DESCRIPTION OF THE DRAWINGS

[0039] Figure 1 It is a flow chart of steps of a method for screening a vapor phase corrosion inhibitor in a preferred embodiment of the present invention;

[0040] Figure 2 It is a detailed flow chart of a method for screening a vapor phase corrosion inhibitor in a preferred embodiment of the present invention;

[0041] Figure 3 Schematic diagram of the result of the precipitation film-forming rate of the vapor phase corrosion inhibitor molecules in a preferred embodiment of the present invention;

[0042] Figure 4 It is a schematic diagram of the result of the precipitation film-forming time of the vapor phase corrosion inhibitor molecules in a preferred embodiment of the present invention;

[0043] Figure 5 Schematic diagram of the most stable adsorption model for corrosion simulation in a preferred embodiment of the present invention;

[0044] Figure 6 It is a schematic diagram of a method of screening according to irradiation simulation in a preferred embodiment of the present invention;

[0045] Figure 7 A schematic diagram of an operating environment of a preferred embodiment of a terminal of the present invention. DETAILED DESCRIPTION

[0046] In order to make the purpose, technical solution and advantages of the present invention clearer and more specific, the present invention is further described in detail below with reference to the accompanying drawings and examples. It should be understood that the specific embodiments described herein are only used to explain the present invention and are not used to limit the present invention.

[0047] Embodiment 1

[0048] See also Figure 1 and Figure 2 , Embodiment 1 of the present application is a method for screening a vapor phase corrosion inhibitor, comprising the steps of:

[0049] S1. Obtain a list of vapor phase corrosion inhibitors, and perform preliminary screening on each vapor phase corrosion inhibitor in the list of vapor phase corrosion inhibitors.

[0050] In this embodiment, each vapor phase corrosion inhibitor in the vapor phase corrosion inhibitor list is preliminarily screened, and a preliminary analysis model of the vapor phase corrosion inhibitor is first established. The preliminary analysis model of the vapor phase corrosion inhibitor in this embodiment is mainly to explore the molecular stacking film-forming performance and structural stability of the vapor phase corrosion inhibitor, as well as the stability of the vapor phase corrosion inhibitor film under a corrosive environment and the molecular protective film and molecular structure damage mechanism.

[0051] Traditional vapor corrosion inhibitors are mostly simple compounds that are volatile and unstable. In a radiation environment, the single bonds in the molecular structure of vapor corrosion inhibitors have low bond energy and are very likely to gradually decompose or accelerate volatilization after accumulated radiation.

[0052] Organic amine vapor phase corrosion inhibitors can release free small molecular amines or hydroxyl radicals through hydrolysis and dissociation reactions, which are adsorbed on the metal surface to inhibit the metal corrosion process; at the same time, the ammonia dispersed in the gas phase has a certain neutralizing effect on the acidic gas, thereby enhancing the role of macromolecular amines in preventing the corrosion process.

[0053] Amino acid alkyl ester corrosion inhibitors are non-toxic, easy to make, green and natural. They have good water solubility among organic corrosion inhibitors. As a new type of corrosion inhibitor, they provide a new idea for the study of metal corrosion inhibition. Amino acids have a stable amphiphilic structure, usually with a hydrophobic group at one end of the molecular structure and a hydrophilic group at the other end. By utilizing the interaction between the polar groups of amino acid corrosion inhibitors in the corrosive medium and the metal surface, the charge state of the amino acid corrosion inhibitor in the corrosive medium is changed, and its interfacial properties are changed, thereby maintaining its stability in the corrosive medium. At the same time, the activation energy of the metal corrosion reaction will continue to increase, and the corrosion rate will gradually decrease.

[0054] Heterocyclic compounds, which generally contain atoms such as O, N, S and P, have strong adsorption effects on metals and form stable complexes or chelates. Moreover, a large number of hydrogen bonds can be easily formed within or between molecules, which thickens the adsorption layer and forms a barrier that prevents H+ from approaching the metal surface.

[0055] Based on the above reasons, the vapor phase corrosion inhibitor list in this embodiment selects multiple vapor phase corrosion inhibitors of three types: organic amines, amino acids and hybrid rings, and analyzes the chemical composition, crystal phase and molecular chemical structure information of the vapor phase corrosion inhibitors.

[0056] First, in this embodiment, a molecular model of the vapor phase corrosion inhibitor is constructed in the existing modeling software, and then the structure of the molecule is optimized based on the quantum chemical method of the first principles to obtain the most stable configuration of the vapor phase corrosion inhibitor molecule.

[0057] When manually modeling or guessing the initial structure, there may be unreasonable bond lengths or bond angles, and high repulsion energy caused by close contact between atoms. Therefore, this embodiment adjusts the atomic positions through structural optimization to minimize the energy of the system and find the most stable geometric configuration to ensure the reliability of the calculation. If not optimized, the initial structure may have higher energy or unreasonable geometric configuration, resulting in deviation or even meaninglessness of the results. The structure of the stable molecule obtained by structural optimization of the molecule using quantum chemical methods is the premise of all simulations, and then calculations are performed based on the obtained stable molecular structure.

[0058] Next, molecular precipitation film formation simulation and stability simulation of the vapor phase corrosion inhibitor under a corrosive environment were performed based on the obtained most stable configuration of the vapor phase corrosion inhibitor molecule.

[0059] Among them, the molecular precipitation film-forming simulation is specifically to simulate the vapor phase corrosion inhibitor molecules, and the adsorption precipitation film-forming process on the metal surface is specifically to simulate the local space of the metal surface in an environmental pool with a constant concentration of corrosion inhibitor molecules (constant chemical potential) under a given ambient temperature and pressure, and then the molecules in the environmental pool gradually enter the local space of the metal surface to simulate the adsorption precipitation film-forming process. In this embodiment, specifically by the grand canonical Monte Carlo method, a constant temperature, pressure and chemical potential are set to accelerate the simulation of the vapor phase corrosion inhibitor molecular precipitation process, calculate the precipitation rate of different vapor phase corrosion inhibitors at a specific pressure and temperature, obtain the molecular precipitation structure of the precipitation layer, and evaluate the protection mechanism of different vapor phase corrosion inhibitors on the metal surface.

[0060] In this embodiment, the molecular precipitation film-forming rate and the molecular precipitation film-forming time of the vapor phase corrosion inhibitor are obtained through molecular precipitation film-forming simulation.

[0061] Regarding the precipitation rate of gas phase corrosion inhibitor molecules, the precipitation film formation is largely affected by the kinetics and thermodynamics applied in the simulation. The thermodynamics in precipitation focuses on the change of potential energy and pressure.

[0062] Figure 3 The relationship between the precipitation rates of the three corrosion inhibitor molecules and the simulated precipitation kinetics and thermodynamics is shown. Figure 3(a) shows the packing density of different molecules. Figure 3 (b) shows the system potential energy of different molecules during film formation. Figure 3 (c) shows the evolution of pressure of different molecules over time. The red, blue and green curves represent benzoylmorpholine, benzamide and benzoic acid molecules respectively.

[0063] Figure 3 In (a), the precipitation rate of the molecular precipitation into a film is defined as the increase in the stacking fraction caused by the successful insertion of a single molecule per unit time. The present invention observed that benzoylmorpholine, as the largest molecule, began to stack earliest, and the final stacking fractions of benzoic acid and benzamide were not much different, and the stacking fractions of the three molecules at saturation were about 0.60, which was close to the stacking fraction of random monodisperse spheres. Figure 3 (b) The present invention found that the potential energy of the system decreases over time as more and more molecules are inserted into the box and begin to interact. The larger the molecules, the earlier they aggregate, the molecules begin to interact, and the energy begins to decrease. The lower precipitation rate leads to a delayed decrease in potential energy, and the final change in the potential energy of the system at saturation is not significantly related to the kinetic rate. The final energy difference between the three molecules is not large, which is mainly due to the same element type. Figure 3 (c) shows the time evolution of the pressure on the molecules during the precipitation process. Initially, the pressure of the system is negligible, since the system consists of isolated, weakly interacting particles. The saturation pressure decreases as the precipitation rate decreases. In the slower case, the precipitation process is able to relax further between each particle insertion. This limits the formation of internal stresses.

[0064] For the precipitation and film formation time of corrosion inhibitor molecules, please refer to Figure 4 In this example, the precipitation and film-forming time of three molecules are compared. The red, blue and green curves represent benzoylmorpholine, benzamide and benzoic acid molecules respectively. Figure 4 It shows that smaller molecules take longer to form a precipitation film of the same thickness. Although the evolution time of large molecules in forming a certain film is short, it does not mean that such a film is better, because previous studies have found that the film of large molecules has a lower molecular packing density, which may lead to a loose and disordered system and insufficient density.

[0065] Therefore, during precipitation, molecules attract each other. The larger the molecules, the earlier they aggregate and negative pressure occurs. The lower the pressure, the less likely the system will shrink and deform when forming a film. However, the larger the molecular structure, the slower the film formation speed.

[0066] The stability simulation of vapor phase corrosion inhibitors under corrosive environment specifically uses density functional theory (DFT) to calculate the adsorption performance of three corrosion inhibitors on Fe (iron). The present invention uses adsorption performance to characterize the corrosion inhibition performance of molecules. The higher the adsorption energy, the better the molecules can be adsorbed on the substrate to protect them from damage by corrosive media.

[0067] The adsorption energy calculations were performed with the Vienna Ab-initio Simulation Package (VASP). The GGA-PBE XC functional was chosen because it has been shown to be sufficiently accurate for organic molecule-metal surface systems. The geometry of the surface plate model and the adsorption system were optimized using a gamma k-point mesh suitable for describing the structure. The convergence of energies and forces was set separately. In order to describe the current system with strongly correlated d electrons, the GGA+U method was used for the Fe element, and the vdW correction was calculated using the DFT-D3 method. The adsorption model is as follows Figure 5 As shown, the present invention actually establishes adsorption models with different adsorption points of molecules placed horizontally / vertically on the iron surface, with 4 models in each. The present invention selects the most stable molecular configuration for analysis, that is, the model with the largest adsorption energy. Benzoylmorpholine has a relatively large molecular weight due to its two benzene rings, so it has a larger adsorption energy and better adsorption properties.

[0068] S2. Perform irradiation simulation on each of the vapor-phase corrosion inhibitors to obtain irradiation parameters of each of the vapor-phase corrosion inhibitors.

[0069] Please refer to Figure 6 The stability simulation of gas phase corrosion inhibitor under irradiation environment is to obtain the molecular protective film structure of different gas phase corrosion inhibitors by selecting the final stable film structure during precipitation film formation, simulating the precipitation structure destruction process under neutron radiation, comparing the radiation destruction mechanism of different irradiation intensities on the protective film structure of gas phase corrosion inhibitor, and determining the configuration change and energy of the molecule induced by radiation. Benzoylmorpholine film is stable.

[0070] Regarding the simulated precipitation structure destruction process under neutron radiation, this example studies the molecular motion laws and motion trajectories of the three corrosion inhibitors under radiation conditions, the movement speed and density distribution of molecules at different positions, quantifies the interaction laws between radiation-resistant gas-phase corrosion inhibitor molecules, and calculates the three radiation parameters of gas-phase corrosion inhibitor molecules, namely, bond energy, functional group type and molecular energy under radiation, to further compare the radiation resistance of different gas-phase corrosion inhibitor molecules under radiation environment.

[0071] S3. Screening each of the vapor phase corrosion inhibitors according to the irradiation parameters of each of the vapor phase corrosion inhibitors.

[0072] In this embodiment, based on the experimental collection and collation of a large number of experimental data of corrosion inhibitor molecules, a quantitative structure-activity relationship model between the irradiation parameters of the gas phase corrosion inhibitor and its radiation resistance performance is established by using a machine learning method as an radiation resistance prediction model, and the radiation resistance prediction model is trained and verified to ensure its prediction accuracy and generalization ability. In order to calculate the correlation between the radiation resistance performance of the corrosion inhibitor structure and its chemical structure in subsequent work, the radiation-resistant molecular components are screened out.

[0073] Specifically, in this embodiment, the Lasso (Least absolute shrinkage and selection operator) regression model is specifically selected as the radiation resistance prediction model, and the data set is divided into a training set and a test set. The cross-validation method is usually used to train and verify the radiation resistance prediction model. During the training process, the optimal regularization parameter is found by using cross-validation or grid search methods, and the sparsity of the features is controlled by the regularization parameter.

[0074] In this embodiment, for each vapor phase corrosion inhibitor, the molecular bond energy, functional group type and molecular energy are input into the radiation resistance prediction model, and the radiation resistance prediction model outputs the radiation resistance level of the vapor phase corrosion inhibitor. Thereafter, the vapor phase corrosion inhibitors with radiation resistance levels lower than the set threshold are filtered out to complete the screening of vapor phase corrosion inhibitors.

[0075] Embodiment 2

[0076] See also Figure 7 Based on the above method, the present invention further provides a terminal, which includes a processor 10, a memory 20 and a display 30. However, it should be understood that it is not required to implement all the components shown, and more or fewer components may be implemented instead.

[0077] The memory 20 may be an internal storage unit of the terminal in some embodiments, such as a hard disk or memory of the terminal. The memory 20 may also be an external storage device of the terminal in other embodiments, such as a plug-in hard disk, a smart memory card (Smart Media Card, SMC), a secure digital (SecureDigital, SD) card, a flash card (Flash Card), etc. equipped on the terminal. Furthermore, the memory 20 may also include both an internal storage unit of the terminal and an external storage device. The memory 20 is used to store application software and various types of data installed in the terminal, such as the program code of the installation terminal. The memory 20 may also be used to temporarily store data that has been output or is to be output. In one embodiment, a vapor phase corrosion inhibitor screening program 40 is stored on the memory 20, and the vapor phase corrosion inhibitor screening program 40 can be executed by the processor 10, thereby realizing the terminal in the present application.

[0078] In some embodiments, the processor 10 may be a central processing unit (CPU), a microprocessor or other data processing chip, which is used to run the program code or process data stored in the memory 20, such as executing the relevant programs of the vapor phase corrosion inhibitor screening method.

[0079] In some embodiments, the display 30 may be an LED display, a liquid crystal display, a touch-sensitive liquid crystal display, an OLED (Organic Light Emitting Diode) touch device, etc. The display 30 is used to display information on the terminal and to display a visual user interface.

[0080] In one embodiment, when the processor 10 executes the vapor phase corrosion inhibitor screening program 40 in the memory 20 , the steps of the vapor phase corrosion inhibitor screening method described above are implemented.

[0081] Embodiment 3

[0082] This embodiment provides a storage medium, wherein the readable storage medium stores a vapor phase corrosion inhibitor screening program, and when the vapor phase corrosion inhibitor screening program is executed by a processor, the steps of the vapor phase corrosion inhibitor screening method as described above are implemented.

[0083] In summary, the present invention simulates the protection mechanism of vapor-phase corrosion inhibitors and the destruction mechanism under irradiation conditions, studies the key irradiation parameters of vapor-phase corrosion inhibitors for predicting the radiation resistance of vapor-phase corrosion inhibitors, and realizes rapid screening of vapor-phase corrosion inhibitors through the irradiation parameters of vapor-phase corrosion inhibitors, thereby solving the problem that the prior art relies on manual experience for screening of vapor-phase corrosion inhibitors, which is time-consuming and labor-intensive.

[0084] It should be noted that, in this article, the terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, article or terminal 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 terminal. In the absence of further restrictions, an element defined by the sentence "comprises a ..." does not exclude the presence of other identical elements in the process, method, article or terminal including the element.

[0085] Of course, those skilled in the art can understand that all or part of the processes in the above-mentioned embodiments can be implemented by instructing related hardware (such as a processor, a controller, etc.) through a computer program, and the program can be stored in a computer-readable storage medium, and the program can include the processes of the above-mentioned method embodiments when executed. The storage medium can be a memory, a disk, an optical disk, etc.

[0086] It should be understood that the application of the present invention is not limited to the above examples. For ordinary technicians in this field, improvements or changes can be made based on the above description. All these improvements and changes should fall within the scope of protection of the claims attached to the present invention.

Claims

1. A method for screening vapor phase corrosion inhibitors, characterized in that: The gas phase corrosion inhibitor screening method comprises: Obtaining a list of vapor phase corrosion inhibitors, and performing preliminary screening on each vapor phase corrosion inhibitor in the list of vapor phase corrosion inhibitors; Performing irradiation simulation on each of the vapor phase corrosion inhibitors to obtain irradiation parameters of each of the vapor phase corrosion inhibitors; The vapor phase corrosion inhibitors are screened according to their irradiation parameters.

2. A method for screening vapor phase corrosion inhibitors according to claim 1, characterized in that: The preliminary screening of each vapor phase corrosion inhibitor in the vapor phase corrosion inhibitor list specifically includes: For each of the vapor phase corrosion inhibitors, obtaining the most stable configuration of the vapor phase corrosion inhibitor molecule; For each of the vapor phase corrosion inhibitors, obtaining preliminary performance parameters according to the most stable configuration of the vapor phase corrosion inhibitor molecules; The vapor phase corrosion inhibitors that do not meet the set requirements are screened out according to the preliminary performance parameters of each of the vapor phase corrosion inhibitors.

3. A method for screening vapor phase corrosion inhibitors according to claim 2, characterized in that: The obtaining of the most stable configuration of the vapor phase corrosion inhibitor molecule specifically includes: Establish the molecular model of vapor phase corrosion inhibitor; The molecular model of the vapor phase corrosion inhibitor is optimized by using a quantum chemical method based on first principles to obtain the most stable configuration of the vapor phase corrosion inhibitor molecule.

4. A method for screening vapor phase corrosion inhibitors according to claim 2, characterized in that: The obtaining of preliminary performance parameters according to the most stable configuration of the vapor phase corrosion inhibitor molecule specifically includes: Performing molecular precipitation film formation simulation according to the most stable configuration of the gas phase corrosion inhibitor molecule to obtain the molecular precipitation film formation rate and molecular precipitation film formation time of the gas phase corrosion inhibitor; Obtaining the corrosion inhibition performance of the vapor phase corrosion inhibitor according to the most stable configuration of the vapor phase corrosion inhibitor molecule; The molecular precipitation film-forming rate, the molecular precipitation film-forming time and the corrosion inhibition performance are taken as the preliminary performance parameters.

5. A method for screening vapor phase corrosion inhibitors according to claim 4, characterized in that: The molecular precipitation film-forming simulation is performed according to the most stable configuration of the gas phase corrosion inhibitor molecule to obtain the molecular precipitation film-forming rate and molecular precipitation film-forming time of the gas phase corrosion inhibitor, specifically including: Acquire the set temperature, pressure and chemical potential, and simulate the molecular precipitation film forming process by the grand canonical Monte Carlo method according to the temperature, pressure and chemical potential to obtain the molecular precipitation film forming curve; The precipitation film forming rate and the molecular precipitation film forming time are obtained according to the molecular precipitation film forming curve.

6. A method for screening vapor phase corrosion inhibitors according to claim 4, characterized in that: The method of obtaining the corrosion inhibition performance of the vapor phase corrosion inhibitor according to the most stable configuration of the vapor phase corrosion inhibitor molecule specifically includes: The adsorption performance of the gas phase corrosion inhibitor on iron is calculated by density functional theory according to the most stable configuration of the gas phase corrosion inhibitor molecule; The adsorption performance is taken as the corrosion inhibition performance.

7. A method for screening vapor phase corrosion inhibitors according to claim 2, characterized in that: The irradiation simulation of each of the gas phase corrosion inhibitors is performed to obtain the irradiation parameters of each of the gas phase corrosion inhibitors, specifically including: For each gas phase corrosion inhibitor, the molecular precipitation film formation simulation is performed according to the most stable configuration of the gas phase corrosion inhibitor molecule to obtain a stable film structure; Simulating the precipitation structure destruction process of the stable film structure under irradiation, and calculating the molecular bond energy, functional group type and molecular energy of the vapor phase corrosion inhibitor under radiation; The molecular bond energy, the functional group type and the molecular energy are used as the irradiation parameters of the vapor phase corrosion inhibitor.

8. A method for screening vapor phase corrosion inhibitors according to claim 7, characterized in that: The screening of each of the vapor phase corrosion inhibitors according to the irradiation parameters of each of the vapor phase corrosion inhibitors specifically includes: For each vapor phase corrosion inhibitor, the molecular bond energy, the functional group type and the molecular energy are input into a radiation resistance prediction model, and the radiation resistance prediction model outputs the radiation resistance level of the vapor phase corrosion inhibitor; Filter out vapor phase corrosion inhibitors whose radiation resistance level is lower than the set threshold.

9. A terminal, characterized in that: The terminal includes: a memory, a processor, and a vapor phase corrosion inhibitor screening program stored in the memory and executable on the processor. When the vapor phase corrosion inhibitor screening program is executed by the processor, the terminal is controlled to implement the steps of the vapor phase corrosion inhibitor screening method as described in any one of claims 1 to 8.

10. A readable storage medium, characterized in that: The readable storage medium stores a vapor phase corrosion inhibitor screening program, and when the vapor phase corrosion inhibitor screening program is executed by a processor, the steps of the vapor phase corrosion inhibitor screening method according to any one of claims 1 to 8 are implemented.

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