A gas phase corrosion inhibitor screening method, terminal and readable storage medium

Abstract

The present application relates to a kind of gas-phase corrosion inhibitor screening method, terminal and readable storage medium, the method includes: obtaining gas-phase corrosion inhibitor list, each gas-phase corrosion inhibitor in the gas-phase corrosion inhibitor list is carried out preliminary screening;Each described gas-phase corrosion inhibitor is irradiated simulation, obtains each described gas-phase corrosion inhibitor each gas-phase corrosion inhibitor irradiation parameter;According to each described gas-phase corrosion inhibitor irradiation parameter each described gas-phase corrosion inhibitor is screened.The present application is by simulating the protection mechanism of gas-phase corrosion inhibitor and the damage mechanism under irradiation condition, research gas-phase corrosion inhibitor is used to predict the key gas-phase corrosion inhibitor irradiation parameter of anti-irradiation performance, by gas-phase corrosion inhibitor irradiation parameter realizes to gas-phase corrosion inhibitor is carried out quickly screening, solve the problem of prior art to gas-phase corrosion inhibitor screening relies on artificial experience, time-consuming and labor-consuming.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of data processing, and particularly relates to a gaseous corrosion inhibitor screening method, a terminal and a readable storage medium. BACKGROUND

[0002] Nuclear energy, as a clean and efficient energy form, can reduce the dependence on traditional fossil fuels to a certain extent, achieve energy structure diversification, help alleviate the impact of climate change, and reduce air pollution. However, the coastal nuclear power plant is exposed to high temperature, neutron radiation and coastal corrosive special environment for a long time, and the corrosion failure of equipment and structural materials has an adverse effect on the safe operation of the nuclear power plant. The nuclear power maintenance is large in scale, many in projects, heavy in tasks, the internal structure of the nuclear power plant is complex, the types of materials and their related service environments are various, and the corrosion problems are complex and diverse. The research on the corrosion prevention of the coastal nuclear power plant focuses on the development of corrosion-resistant, weather-resistant, and good-adhesion corrosion-resistant materials to prolong the service life of equipment and structures and reduce maintenance costs. Therefore, considering the irradiation and corrosion service environment during the long-term use of the coastal nuclear power plant, developing new efficient protective materials with anti-irradiation performance and excellent corrosion resistance is a key problem in the development of protective materials for the coastal nuclear power plant.

[0003] Volatile Corrosion Inhibition (VCI) has been paid attention to in recent years in the field of shipbuilding and marine engineering equipment due to its rapid, simple, low-cost, and environmentally friendly characteristics in rust prevention treatment, especially in the construction of complex internal structures such as ship cabins. The volatile corrosion inhibitor can volatilize corrosion-resistant groups to act on the metal surface to form an oxidation passivation film or a deposition film, which can isolate the metal from the outside environment and protect the metal from corrosion. In addition, the protective film formed by the volatile corrosion inhibitor can effectively block neutron radiation, thereby achieving long-term and stable rust prevention effect. However, some volatile corrosion inhibitors on the market are mostly simple compounds with volatile and unstable properties. In the radiation environment, the single bond in the molecular structure of the volatile corrosion inhibitor is easily decomposed or accelerated to volatilize due to low bond energy after irradiation accumulation, which greatly shortens the action time of the corrosion inhibitor. Therefore, it is necessary to screen the volatile corrosion inhibitor to obtain a volatile corrosion inhibitor with high bond energy structure and anti-irradiation and anti-corrosion properties.

[0004] Traditional research mainly relies on laboratory experiments, which is limited by conditions and difficult to fully explore the complex material design space. In addition, the experimental trial-and-error method to explore suitable corrosion inhibitor molecular types and reaction conditions requires high labor and time cost, and cannot efficiently customize and design the screening and design scheme of the corrosion inhibitor for the coastal nuclear power plant to meet the protection target. SUMMARY

[0005] The application aims to provide a gas-phase corrosion inhibitor screening method, a terminal and a readable storage medium, and aims to solve the problem that the prior art relies on manual work and is time-consuming and laborious in screening a gas-phase corrosion inhibitor.

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

[0007] The application provides a gas-phase corrosion inhibitor screening method, which comprises the following steps:

[0008] A list of gas-phase corrosion inhibitors is obtained, and each gas-phase corrosion inhibitor in the list of gas-phase corrosion inhibitors is subjected to preliminary screening.

[0009] Each gas-phase corrosion inhibitor is subjected to radiation simulation, and each gas-phase corrosion inhibitor radiation parameter of each gas-phase corrosion inhibitor is obtained.

[0010] Each gas-phase corrosion inhibitor is screened according to each gas-phase corrosion inhibitor radiation parameter.

[0011] Further, the preliminary screening of each gas-phase corrosion inhibitor in the list of gas-phase corrosion inhibitors specifically comprises the following steps:

[0012] For each gas-phase corrosion inhibitor, a most stable configuration of a gas-phase corrosion inhibitor molecule is obtained.

[0013] For each gas-phase corrosion inhibitor, a preliminary performance parameter is obtained according to the most stable configuration of the gas-phase corrosion inhibitor molecule.

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

[0015] Further, the most stable configuration of the gas-phase corrosion inhibitor molecule specifically comprises the following steps:

[0016] A gas-phase corrosion inhibitor molecule model is established.

[0017] A quantum chemistry method based on first principles is used to optimize the gas-phase corrosion inhibitor molecule model, and a most stable configuration of the gas-phase corrosion inhibitor molecule is obtained.

[0018] Further, the preliminary performance parameter obtained according to the most stable configuration of the gas-phase corrosion inhibitor molecule specifically comprises the following steps:

[0019] Molecular deposition film formation simulation is performed according to the most stable configuration of the gas-phase corrosion inhibitor molecule, and a molecular deposition film formation rate and a molecular deposition film formation time of the gas-phase corrosion inhibitor are obtained.

[0020] According to the most stable configuration of the gas-phase corrosion inhibitor molecule, the corrosion inhibition performance of the gas-phase corrosion inhibitor is obtained.

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

[0022] Further, the molecule precipitation film forming simulation according to the most stable configuration of the gas phase corrosion inhibitor molecules is performed to obtain the molecule precipitation film forming rate and the molecule precipitation film forming time of the gas phase corrosion inhibitor, and specifically includes:

[0023] The temperature, pressure and chemical potential are set, and the molecule precipitation film forming process is simulated by the grand canonical Monte Carlo method according to the temperature, pressure and chemical potential to obtain a molecule precipitation film forming curve;

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

[0025] Further, the corrosion inhibition performance of the gas phase corrosion inhibitor is obtained according to the most stable configuration of the gas phase corrosion inhibitor molecules, and specifically includes:

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

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

[0028] Further, the irradiation simulation of the gas phase corrosion inhibitor is performed to obtain the gas phase corrosion inhibitor irradiation parameter of each gas phase corrosion inhibitor, and specifically includes:

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

[0030] The destruction process of the stable film structure under irradiation is simulated to calculate the molecular bond energy, the functional group type and the molecular energy of the gas phase corrosion inhibitor under irradiation;

[0031] The molecular bond energy, the functional group type and the molecular energy are taken as the gas phase corrosion inhibitor irradiation parameter.

[0032] Further, the screening of each gas phase corrosion inhibitor according to the gas phase corrosion inhibitor irradiation parameter of each gas phase corrosion inhibitor is performed, and specifically includes:

[0033] For each gas phase corrosion inhibitor, the molecular bond energy, the functional group type and the molecular energy are input into an anti-irradiation prediction model, and the anti-irradiation prediction model outputs an anti-irradiation grade of the gas phase corrosion inhibitor;

[0034] Gas phase corrosion inhibitors with an anti-irradiation grade lower than a set threshold are filtered out.

[0035] In addition, to achieve the above object, the present application also provides a terminal, comprising a memory, a processor, and a gas phase corrosion inhibitor screening program stored on the memory and executable on the processor, wherein the gas phase corrosion inhibitor screening program controls the terminal to implement the steps of the gas phase corrosion inhibitor screening method as described above when executed by the processor.

[0036] In addition, to achieve the above object, the present application also provides a readable storage medium storing a gas phase corrosion inhibitor screening program, wherein the gas phase corrosion inhibitor screening program implements the steps of the gas phase corrosion inhibitor screening method as described above when executed by a processor.

[0037] The present application has the following effects by adopting the above technical solutions:

[0038] The present application studies the key gas phase corrosion inhibitor irradiation parameters for predicting the anti-irradiation performance of the gas phase corrosion inhibitor by simulating the protection mechanism of the gas phase corrosion inhibitor and the damage mechanism under irradiation conditions, and realizes the rapid screening of the gas phase corrosion inhibitor through the gas phase corrosion inhibitor irradiation parameters, thereby solving the problem of time-consuming and laborious screening of the gas phase corrosion inhibitor relying on manual experience in the prior art. BRIEF DESCRIPTION OF DRAWINGS

[0039] Figure 1 is a step flow chart of a gas phase corrosion inhibitor screening method in a preferred embodiment of the present application;

[0040] Figure 2 is a detailed flow chart of a gas phase corrosion inhibitor screening method in a preferred embodiment of the present application;

[0041] Figure 3 is a result schematic diagram of the film formation rate of the gas phase corrosion inhibitor molecules in a preferred embodiment of the present application;

[0042] Figure 4 is a result schematic diagram of the film formation time of the gas phase corrosion inhibitor molecules in a preferred embodiment of the present application;

[0043] Figure 5 is a schematic diagram of the most stable adsorption model of corrosion simulation in a preferred embodiment of the present application;

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

[0045] Figure 7 is a schematic diagram of the running environment of a preferred embodiment of the terminal of the present application. DETAILED DESCRIPTION

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

[0047] Example 1

[0048] Please refer to Figure 1 and Figure 2 The example 1 of the present application is a gas phase corrosion inhibitor screening method, which comprises the steps of:

[0049] S1, obtaining a list of gas phase corrosion inhibitors, and performing preliminary screening on each gas phase corrosion inhibitor in the list of gas phase corrosion inhibitors.

[0050] In this example, preliminary screening is performed on each gas phase corrosion inhibitor in the list of gas phase corrosion inhibitors. First, a gas phase corrosion inhibitor preliminary analysis model is established. The gas phase corrosion inhibitor preliminary analysis model of the present example is mainly used to explore the film-forming performance and structural stability of gas phase corrosion inhibitor molecules, as well as the stability of gas phase corrosion inhibitor films under corrosion environment, and the damage mechanism of molecular protective film and molecular structure.

[0051] Traditional gas phase corrosion inhibitors are mostly simple compounds with volatile and unstable properties. In a radiation environment, single bonds in the molecular structure of gas phase corrosion inhibitors are extremely easy to decompose or accelerate volatilization due to low bond energy after radiation accumulation.

[0052] Organic amine gas phase corrosion inhibitors can release free small molecule amines or hydroxyl radicals by hydrolysis and dissociation reaction to adsorb on the metal surface and thus inhibit the metal corrosion process. At the same time, ammonia gas dispersed in the gas phase has a certain neutralizing effect on acidic gases, thereby enhancing the role of macromolecular amines in preventing the corrosion process.

[0053] Amino acid alkyl ester corrosion inhibitors are non-toxic, easy to prepare, green and natural, and have good water solubility among organic corrosion inhibitors. As a new type of corrosion inhibitor, it provides a new way of thinking for the research of metal corrosion inhibition. Amino acids have a stable amphiphilic structure, with a hydrophobic group at one end and a hydrophilic group at the other end. By utilizing the interaction between the polar group of amino acid corrosion inhibitor and the metal surface in the corrosion medium, the charge state and interfacial properties of the metal surface can be changed, thereby maintaining the stability of the metal surface in the corrosion 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 generally contain O, N, S and P atoms, which have strong adsorption on metals and form stable complexes or chelates. In addition, a large number of hydrogen bonds can be easily formed within or between molecules, which can thicken the adsorption layer and form a barrier to prevent H+ from approaching the metal surface.

[0055] Based on the above reasons, the list of gas phase corrosion inhibitors in this embodiment selects multiple gas phase corrosion inhibitors of three types of organic amine, amino acid and hybrid ring, analyzes the chemical composition, crystal phase and molecular chemical structure information of the gas phase corrosion inhibitor.

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

[0057] When manually modeling or initially guessing the structure, there may be unreasonable bond lengths or bond angles, and high repulsive energy caused by the close contact between atoms. Therefore, in this embodiment, the atomic positions are adjusted by structure optimization to minimize the energy of the system, and the most stable geometric configuration is found, thereby ensuring the reliability of the calculation. If not optimized, the initial structure may have high energy or unreasonable geometric configuration, leading to biased results or even meaningless. The stable molecular structure obtained by quantum chemistry method for molecular structure optimization is the premise of all simulations, and then the stable molecular structure is obtained based on the stable molecular structure.

[0058] Then, according to the most stable configuration of the gas phase corrosion inhibitor molecule, the molecular deposition film simulation and the stability simulation of the gas phase corrosion inhibitor under the corrosion environment are carried out.

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

[0060] In this embodiment, the molecular deposition film forming rate and the molecular deposition film forming time of the gas phase corrosion inhibitor are obtained by the molecular deposition film forming simulation.

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

[0062] Figure 3 The relationship between the deposition rate of the three corrosion inhibitor molecules and the simulated deposition kinetics and thermodynamics is shown, Figure 3(a) in FIG. 1 shows the packing fraction of different molecules, Figure 3 (b) in FIG. 1 shows the potential energy of the system as the film is formed of different molecules, Figure 3 (c) in FIG. 1 shows the evolution of pressure of different molecules as the film is formed. The red, blue and green curves represent benzoyl morpholine, benzamide and benzoic acid molecules, respectively.

[0063] Figure 3 (a) in FIG. 1 defines the deposition rate of the film as the rate of increase of the packing fraction caused by the successful insertion of a single molecule per unit time. The present application observes that benzoyl morpholine starts to pack the earliest and has the largest size, while the final packing fractions of benzamide and benzoic acid are not significantly different, and the packing fractions of the three molecules are about 0.60 when saturated, which is close to the packing fraction of randomly monodisperse spheres. Figure 3 (b) in FIG. 1 shows that the potential energy of the system decreases over time as more and more molecules are inserted into the box and start to interact. The larger the molecule, the earlier the aggregation occurs, the molecules start to interact, and the energy starts to decrease. The lower deposition rate leads to a delayed decrease in potential energy, and the final change in the potential energy of the system when saturated is not significantly related to the kinetic rate, and the final energy of the three molecules is not significantly different, which is mainly due to the same element type. Figure 3 (c) in FIG. 1 shows the evolution of the pressure experienced by the molecules over time during the deposition process. Initially, the pressure of the system can be ignored because the system is composed of isolated, weakly interacting particles. The saturation pressure decreases with the decrease of the deposition rate. In the case of slower, further relaxation between each particle insertion can be achieved during the deposition process. Thus, the formation of internal stress is limited.

[0064] For the deposition time of the corrosion inhibitor molecules into a film, please refer to Figure 4 In this embodiment, the deposition time of three molecules into a film is compared, and the red, blue and green curves represent benzoyl morpholine, benzamide and benzoic acid molecules, respectively. Figure 4 It is shown that the smaller molecules require more time to reach the same thickness of the deposited film. Although the evolution time of the large volume molecules is short when forming a certain film, it does not mean that such a film is better, because the previous study found that the film of large molecules has a lower molecular packing density, which may lead to a loose and disordered system, and is not dense enough.

[0065] Therefore, during the deposition, the molecules are attracted to each other, the larger the molecule, the earlier the aggregation occurs, the lower the pressure, and the system is more difficult to form a film that is not prone to shrinkage and deformation. However, the larger the molecular structure, the slower the film formation speed.

[0066] The application is about simulation of stability of vapor corrosion inhibitors in a corrosive environment, specifically, the adsorption performance of three corrosion inhibitors on Fe (iron) is calculated by using density functional theory (DFT), the application uses the adsorption performance to characterize the corrosion inhibition performance of molecules, the higher the adsorption energy, the better the application considers that the molecules can be better adsorbed on the substrate and protected from being damaged by the corrosive medium.

[0067] The adsorption energy is calculated by Vienna ab-initio simulation package (VASP), and the GGA-PBE XC function is selected because it has been proved to have sufficient accuracy for organic molecule-metal surface systems. A gamma k-point grid suitable for describing the structure is used to optimize the geometry of the surface slab model and the adsorption system. The convergence of energy and force is set respectively. In order to describe the current system with strong related d electrons, the GGA+U method is used for Fe element, and the DFT-D3 method is used to calculate the vdW correction. The adsorption model is as shown in Figure 5 The application sets up different adsorption points of molecule flat / vertical on the iron surface, each model has 4, the application selects the most stable molecular configuration for analysis, that is, the model with the maximum adsorption energy, benzoyl morpholine has a larger molecular weight due to two benzene rings, and has a larger adsorption energy and better adsorption property.

[0068] S2, irradiation simulation is performed on each of the vapor corrosion inhibitors to obtain each of the vapor corrosion inhibitor irradiation parameters.

[0069] Please refer to Figure 6 Simulation of stability of vapor corrosion inhibitors in a radiation environment is to obtain the molecular protective film structure of different vapor corrosion inhibitors by selecting the final stable film structure during film deposition, simulate the deposition structure destruction process under neutron radiation, compare the radiation damage mechanism of different irradiation intensities on the protective film structure of vapor corrosion inhibitors, and determine the configuration change and energy of the molecules induced by radiation. The benzoyl morpholine film has stability.

[0070] Regarding the simulation of the deposition structure destruction process under neutron radiation, three corrosion inhibitors in the embodiment are studied in the radiation condition, including the molecular motion law and trajectory, the motion speed and density distribution of molecules at different positions, the interaction law between the radiation-resistant vapor corrosion inhibitor molecules, the calculation of three vapor corrosion inhibitor irradiation parameters, including the molecular bond energy, functional group type and molecular energy, and the comparison of the anti-radiation ability of different vapor corrosion inhibitor molecules in the radiation environment.

[0071] S3, screening each of the vapor corrosion inhibitors according to each of the vapor corrosion inhibitor irradiation parameters.

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

[0073] Specifically, in this embodiment, Lasso (Least absolute shrinkage and selection operator) regression model is selected as the anti-radiation prediction model. The data set is divided into training set and test set, and the anti-radiation prediction model is trained and verified by cross-validation method. In the training process, the best regularization parameter is found by using cross-validation or grid search method, and the sparsity of features is controlled by the regularization parameter.

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

[0075] Embodiment two

[0076] See Figure 7 Based on the above method, the application also provides a terminal, which comprises a processor 10, a memory 20 and a display 30. However, it should be understood that all the shown components are not required to be implemented, and more or less components can be alternatively implemented.

[0077] The memory 20 can be an internal storage unit of the terminal in some embodiments, such as a hard disk or a memory of the terminal. The memory 20 can also be an external storage device of the terminal in other embodiments, such as a plug-in hard disk, a smart media card (SMC), a secure digital (SD) card, a flash card, etc. equipped on the terminal. Further, the memory 20 can include both the internal storage unit and the external storage device of the terminal. The memory 20 is used to store application software and various data installed on the terminal, such as program codes of the terminal, etc. The memory 20 can also be used to temporarily store data that has been output or will be output. In an embodiment, the memory 20 stores a vapor corrosion inhibitor screening program 40, which can be executed by the processor 10 to implement the terminal in the present application.

[0078] The processor 10 can be a central processing unit (CPU), a microprocessor or other data processing chip in some embodiments, which is used to run program codes or process data stored in the memory 20, such as executing the related program of the vapor corrosion inhibitor screening method, etc.

[0079] The display 30 can be an LED display, a liquid crystal display, a touch liquid crystal display, an OLED (Organic Light Emitting Diode) touch, etc. in some embodiments. The display 30 is used to display information of the terminal and to display a visual user interface.

[0080] In an embodiment, the processor 10 implements the steps of the vapor corrosion inhibitor screening method as described above when executing the vapor corrosion inhibitor screening program 40 in the memory 20.

[0081] Embodiment Three

[0082] The present embodiment provides a storage medium, which stores a vapor corrosion inhibitor screening program. The vapor corrosion inhibitor screening program is executed by a processor to implement the steps of the vapor corrosion inhibitor screening method as described above.

[0083] In summary, the present application studies the key vapor corrosion inhibitor irradiation parameters for predicting the anti-irradiation performance of the vapor corrosion inhibitor by simulating the protection mechanism of the vapor corrosion inhibitor and the damage mechanism under irradiation conditions, and realizes the rapid screening of the vapor corrosion inhibitor through the vapor corrosion inhibitor irradiation parameters, thereby solving the problem of relying on manual experience, time-consuming and laborious in the prior art for screening the vapor corrosion inhibitor.

[0084] It should be noted that, in the present document, the terms "comprises", "comprising", or any other variations thereof, are intended to cover a non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements does not include only those elements but can also include other elements not expressly listed or inherent to such process, method, article, or apparatus. Without further limitation, an element preceded by "comprises a" does not, without more constraints, foreclose the existence of additional identical elements in the process, method, article, or apparatus that comprises the element.

[0085] Of course, those skilled in the art can understand that all or part of the processes in the above-mentioned embodiment methods can be completed by instructing relevant hardware (such as a processor, a controller, etc.) through a computer program. 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 magnetic disk, an optical disk, etc.

[0086] It should be understood that the application is not limited to the above examples, and those skilled in the art can make improvements or changes according to the above description, and all these improvements and changes shall fall within the protection scope of the appended claims of the present application.

Claims

1. A method of screening for gas phase corrosion inhibitors, characterized in that, The gas-phase corrosion inhibitor screening method comprises: obtaining a list of gas-phase corrosion inhibitors, and performing preliminary screening on each gas-phase corrosion inhibitor in the list of gas-phase corrosion inhibitors; performing irradiation simulation on each gas-phase corrosion inhibitor to obtain gas-phase corrosion inhibitor irradiation parameters of each gas-phase corrosion inhibitor; screening each gas-phase corrosion inhibitor according to the gas-phase corrosion inhibitor irradiation parameters; the preliminary screening of each gas-phase corrosion inhibitor in the list of gas-phase corrosion inhibitors specifically comprises: for each gas-phase corrosion inhibitor, obtaining a gas-phase corrosion inhibitor molecular most stable configuration; for each gas-phase corrosion inhibitor, obtaining preliminary performance parameters according to the gas-phase corrosion inhibitor molecular most stable configuration; screening out gas-phase corrosion inhibitors that do not meet the set requirements according to the preliminary performance parameters of each gas-phase corrosion inhibitor; the preliminary performance parameters obtained according to the gas-phase corrosion inhibitor molecular most stable configuration specifically comprise: performing molecular deposition film simulation according to the gas-phase corrosion inhibitor molecular most stable configuration to obtain a molecular deposition film rate and a molecular deposition film time of the gas-phase corrosion inhibitor; obtaining corrosion inhibition performance of the gas-phase corrosion inhibitor according to the gas-phase corrosion inhibitor molecular most stable configuration; the molecular deposition film rate, the molecular deposition film time and the corrosion inhibition performance are taken as the preliminary performance parameters; the molecular deposition film simulation according to the gas-phase corrosion inhibitor molecular most stable configuration to obtain a molecular deposition film rate and a molecular deposition film time of the gas-phase corrosion inhibitor specifically comprises: obtaining a set temperature, pressure and chemical potential, simulating a molecular deposition film process by a grand canonical Monte Carlo method according to the temperature, the pressure and the chemical potential to obtain a molecular deposition film curve; obtaining the deposition film rate and the molecular deposition film time according to the molecular deposition film curve; the irradiation simulation of each gas-phase corrosion inhibitor to obtain gas-phase corrosion inhibitor irradiation parameters of each gas-phase corrosion inhibitor specifically comprises: for each gas-phase corrosion inhibitor, performing the molecular deposition film simulation according to the gas-phase corrosion inhibitor molecular most stable configuration to obtain a stable film structure; simulating a deposition structure damage process of the stable film structure under irradiation to calculate a molecular bond energy, a functional group type and a molecular energy of the gas-phase corrosion inhibitor under irradiation; the molecular bond energy, the functional group type and the molecular energy are taken as the gas-phase corrosion inhibitor irradiation parameters; the screening of each gas-phase corrosion inhibitor according to the gas-phase corrosion inhibitor irradiation parameters specifically comprises: for each gas-phase corrosion inhibitor, inputting the molecular bond energy, the functional group type and the molecular energy into an anti-irradiation prediction model, and the anti-irradiation prediction model outputs an anti-irradiation grade of the gas-phase corrosion inhibitor; filtering out gas-phase corrosion inhibitors with an anti-irradiation grade lower than a set threshold.

2. A method of screening gas phase corrosion inhibitors according to claim 1, characterized in that, the gas-phase corrosion inhibitor molecular most stable configuration specifically comprises: establishing a gas-phase corrosion inhibitor molecular model; optimizing the gas-phase corrosion inhibitor molecular model by a quantum chemistry method based on a first principle to obtain a gas-phase corrosion inhibitor molecular most stable configuration.

3. A method of screening gas phase corrosion inhibitors according to claim 1, characterized in that, the corrosion inhibition performance of the gas-phase corrosion inhibitor obtained according to the gas-phase corrosion inhibitor molecular most stable configuration specifically comprises: According to the most stable configuration of the gas-phase corrosion inhibitor molecule, the adsorption performance of the gas-phase corrosion inhibitor on iron is calculated by using density functional theory; The adsorption performance is used as the corrosion inhibition performance.

4. A terminal, characterized by comprising: The terminal comprises a memory, a processor, and a gas-phase corrosion inhibitor screening program stored on the memory and executable on the processor, and the gas-phase corrosion inhibitor screening program, when executed by the processor, controls the terminal to implement the steps of the gas-phase corrosion inhibitor screening method according to any one of claims 1-3.

5. A readable storage medium, characterized by, The readable storage medium stores a gas-phase corrosion inhibitor screening program, and the gas-phase corrosion inhibitor screening program, when executed by the processor, implements the steps of the gas-phase corrosion inhibitor screening method according to any one of claims 1-3.

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