Carbon nanotube growth prediction and evaluation method and system based on AI and quantum chemistry

Abstract

The invention discloses a carbon nanotube growth prediction and evaluation method and system based on AI and quantum chemistry, and relates to the technical field of carbon nanotube growth prediction. Comprising the steps that the activity rate of a target gas precursor in the reaction process is obtained, a real-time activity item is obtained, and the real-time activity item is used for expressing the actual reaction degree of the target gas precursor in the carbon nanotube growth process; through an acquisition mode, the activity rate of the reference gas precursor completing the reaction is acquired to obtain a reference activity item, and meanwhile, the length data of the carbon nanotube under the participation of the reference gas precursor is acquired to obtain a reference length item. According to the method, the activity rate of the target gas precursor in the growth reaction process of the carbon nanotube is obtained, the activity rate is composed of the average rate of gas molecules, the collision frequency and the reaction speed constant and is obtained through calculation, matching is conducted according to the calculation result and the reference data, and the accurate prediction effect of the length of the carbon nanotube is achieved.

Description

Technical Field

[0001] The present invention relates to the technical field of carbon nanotube growth prediction, and in particular to a carbon nanotube growth prediction and evaluation method and system based on AI and quantum chemistry. Background Art

[0002] Carbon nanotubes are a tubular structure composed of carbon atoms, with a diameter usually at the nanometer level, but a length of several microns or even longer. They can be seen as a cylinder formed by curling up a single or multi-layer graphite sheet. Carbon nanotubes are very strong, much stronger than steel, and have excellent toughness. Depending on the structure, carbon nanotubes can be metal conductors or semiconductors, which gives them wide application potential in electronic devices. They also exhibit excellent thermal conductivity and can play an important role in thermal management applications. During the growth of carbon nanotubes, it is sometimes necessary to predict the growth of carbon nanotubes. By predicting the growth characteristics of carbon nanotubes, the production process can be improved, the output and quality can be increased, and the cost can be reduced. Carbon nanotubes under different growth conditions exhibit different structures and properties.

[0003] Patent publication number CN113567293A is a method for testing the carbon nanotube content in a carbon nanotube conductive paste. The solid content of the carbon nanotube conductive paste to be tested is tested, the weight information is obtained after the carbon nanotube conductive paste to be tested is stirred evenly, and the aluminum foil with the paste is placed in an oven for baking, and then the solid content of the carbon nanotube conductive paste to be tested is calculated by a calculation formula, and then the carbon nanotube content in the carbon nanotube conductive paste to be tested is calculated by a formula. The interference of the sample contacting with air moisture can be eliminated by a thermogravimetric analysis method, and the dispersant weight loss rate can be obtained more accurately and intuitively by a thermogravimetric curve, thereby improving the accuracy of the test results, and the operation is simple.

[0004] When predicting the growth of carbon nanotubes using the above and similar technical solutions, since the growth reaction of carbon nanotubes involves a complex chemical process, including the use of different catalysts and different types of gas precursors for reaction, and the temperature during the reaction is not fixed, there will be certain differences, and at different temperatures, different catalysts and different types of gas precursors will have different degrees of reaction. At this time, in the absence of accurate experimental data support, it is difficult to complete the growth prediction of carbon nanotubes, resulting in inaccurate or impossible growth prediction of carbon nanotubes. Summary of the invention

[0005] The purpose of the present invention is to provide a carbon nanotube growth prediction and evaluation method and system based on AI and quantum chemistry to solve the problems raised in the above background technology.

[0006] To achieve the above object, the present invention provides the following technical solution: a method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry, comprising: Obtaining the activity rate of the target gas precursor during the reaction process to obtain a real-time activity term, which is used to express the actual reaction degree of the target gas precursor in the process of participating in the growth of carbon nanotubes; By acquiring the activity rate of the reference gas precursor that has completed the reaction, a reference activity term is obtained, and at the same time, the length data of the carbon nanotubes with the participation of the reference gas precursor is obtained, and a reference length term is obtained; Obtaining a matching relationship between the activity rate and the length of the carbon nanotubes to obtain a matching relationship value, wherein the matching relationship value is used to represent the length ratio of the carbon nanotubes generated under the gas precursor of the target activity rate; Based on the combination result of the matching relationship value and the real-time activity term, the length prediction data of the carbon nanotube when the target gas precursor participates in the reaction is obtained to obtain the length prediction term.

[0007] Furthermore, the method for obtaining the real-time active item includes: Create an activity rate acquisition formula, the activity rate acquisition formula is: ,in is the average velocity of gas molecules, is the collision frequency, is the reaction rate constant; The method for obtaining the average velocity of gas molecules is as follows: Create a formula for obtaining the average velocity of gas molecules. ,in is the Boltzmann constant, is the temperature, is the mass of the gas molecule; The method for obtaining the collision frequency is as follows: Create a formula for obtaining the collision frequency. ,in is Avogadro's constant, is the mean free path of the incident molecules; The method for obtaining the reaction rate constant is: create a formula for obtaining the reaction rate constant. ,in is the frequency factor, is the activation energy, is the gas constant.

[0008] Furthermore, the method for obtaining the mean free path of the incident molecules is: Create the mean free path of incident molecules to obtain the formula: ,in is the effective diameter of the gas molecule, is the pressure of the gas.

[0009] Furthermore, the method for obtaining the mass of gas molecules includes: Acquire property information of a target gas precursor to obtain a first target property item; Based on the first target attribute item, the molecular weight of the target gas precursor is obtained to obtain a target molecule item; Based on the target molecule term and Avogadro constant The ratio of isocyanate to target gas precursor is used to obtain the mass of the gas molecules of the target gas precursor.

[0010] Furthermore, the method for obtaining the effective diameter of the gas molecule and the gas constant includes: obtaining the property information of the target gas precursor, obtaining a second target property item, the second target property item including the diameter data of the gas molecule and the gas constant data, and obtaining the effective diameter of the gas molecule of the target gas precursor based on the second target property item. and the gas constant .

[0011] Furthermore, the temperature and gas pressure acquisition method includes: during the reaction of the target gas precursor, the fixed properties of the reaction equipment are acquired to obtain the equipment property items, the fixed properties of the reaction equipment include temperature properties and gas pressure properties, and the temperature is obtained based on the equipment property items. and the gas pressure .

[0012] Furthermore, the acquisition method includes: Based on previous experimental information, the property information of the reference gas precursor that has completed the reaction is obtained to obtain a reference property item; Based on the reference property item, the activity rate of the reference gas precursor is obtained through the activity rate acquisition formula, the average rate acquisition formula of gas molecules, the collision frequency acquisition formula, the reaction rate constant acquisition formula and the mean free path acquisition formula of molecular incidence to obtain the reference activity item; Based on the target acquisition device, the length data of the carbon nanotubes in the presence of a reference gas precursor is acquired to obtain a reference length item.

[0013] Furthermore, the method for obtaining the matching relationship value includes: based on the reference activity item and the reference length item, creating a matching relationship value acquisition formula, the matching relationship value acquisition formula is the ratio of the reference length item to the reference activity item, and based on the matching relationship value acquisition formula, obtaining the activity rate and the length of the carbon nanotube to participate in the matching relationship, and then obtaining the matching relationship value.

[0014] Furthermore, the carbon nanotube growth prediction and evaluation system based on AI and quantum chemistry uses the carbon nanotube growth prediction and evaluation method based on AI and quantum chemistry described above, including: Data acquisition module: obtain the activity rate of the target gas precursor during the carbon nanotube growth reaction to obtain the real-time activity term, and obtain the activity rate of the reference gas precursor that has completed the reaction to obtain the reference activity term, and at the same time obtain the length data of the carbon nanotube with the participation of the reference gas precursor to obtain the reference length term; Analysis and matching module: obtains the matching relationship between the activity rate and the length of the carbon nanotube, and obtains the predicted data of the length of the carbon nanotube when the target gas precursor participates in the reaction based on the combination of the matching relationship and the real-time activity term.

[0015] Compared with the prior art, the present invention has the following beneficial effects: The carbon nanotube growth prediction and evaluation method and system based on AI and quantum chemistry obtains the real-time activity term by obtaining the activity rate of the target gas precursor in the carbon nanotube growth reaction process. The activity rate is composed of the average rate of gas molecules, the collision frequency and the reaction rate constant. The data is obtained by calculating the average rate, the collision frequency and the reaction rate constant of the gas molecules respectively, and the activity rate of the reference gas precursor that has completed the reaction is obtained to obtain the reference activity term. At the same time, the length data of the carbon nanotubes with the participation of the reference gas precursor is obtained to obtain the reference length term. The matching relationship between the activity rate and the length of the carbon nanotubes is obtained, and based on the combined result of the matching relationship and the real-time activity term, an accurate prediction effect on the length of the carbon nanotubes is achieved. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] Figure 1 It is a schematic diagram of the overall process of the present invention; Figure 2 It is a schematic diagram of the interior of the reaction chamber of the present invention; Figure 3 Schematic diagram of the substrate and catalyst layer of the present invention In the figure: 1, reaction chamber; 101, first air inlet pipe; 102, second air inlet pipe; 103, vacuum pump; 2, substrate; 201, catalyst layer. DETAILED DESCRIPTION

[0017] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0018] The growth process of carbon nanotubes involves a variety of chemical reactions. The nature of these reactions and their interrelationships are extremely complex. The synthesis of carbon nanotubes is mainly achieved through chemical vapor deposition, which relies on different catalysts and gas precursors. Under the action of different catalysts, the same gas precursor may react at different rates, thus affecting the growth rate and structural characteristics of carbon nanotubes. In addition, the use of different types of gas precursors, such as acetylene, ethylene or methane, will also lead to significant differences in the products during the reaction. The diversity of these reaction types makes it extremely difficult to make accurate growth predictions in the absence of detailed experimental data. Secondly, temperature is a key factor in the growth process, and its fluctuation has an important influence on the progress of the reaction and the morphology of carbon nanotubes. Under different temperature conditions, the activity of the catalyst and the decomposition rate of the gas precursor will change. For example, higher temperatures may promote carbon deposition during the catalytic process, but at the same time may also cause carbon nanotube agglomeration and uneven growth. In addition, temperature changes can also It can affect the dynamic balance of the system and thus change the reaction path. The influence of temperature on the reaction process undoubtedly increases the complexity of growth prediction. The lack of accurate experimental data required to predict the growth of carbon nanotubes is also a factor that cannot be ignored. Although significant progress has been made in the research on carbon nanotubes in recent years, in practical applications, there is still a lack of systematic experimental data to quantify the growth behavior under different catalysts, precursors and temperature conditions. Therefore, there will be certain interference when predicting the growth process of carbon nanotubes. The present application obtains the activity rate of the target gas precursor in the carbon nanotube growth reaction process to obtain a real-time activity term, and obtains the activity rate of the reference gas precursor that completes the reaction to obtain a reference activity term, and at the same time obtains the length data of the carbon nanotubes with the participation of the reference gas precursor to obtain a reference length term, and at the same time obtains the matching relationship between the activity rate and the length of the carbon nanotubes, and obtains the length prediction data of the carbon nanotubes when the target gas precursor participates in the reaction based on the combination of the matching relationship and the real-time activity term. Specifically, in the present application, Figure 1 As shown, steps S100-S300 are included.

[0019] Step S100: obtaining the activity rate of the target gas precursor during the reaction process.

[0020] It should be noted that since the activity rate is used to express the actual reaction degree of the target gas precursor in the process of participating in the growth of carbon nanotubes, that is, the intensity of the reaction, when the reaction is more intense, for example, when the temperature is rising, the reaction degree will intensify, and the activity rate will increase at this time. However, when the temperature is too high, the target gas precursor may be deactivated, resulting in a decrease in the degree of reaction, and the activity rate will also decrease. Therefore, the acquisition of activity rate data can indirectly feedback the activity degree of the target gas precursor, and then make the next prediction based on the activity degree of the target gas precursor. Using chemical vapor deposition, the gaseous gas precursor is converted into a solid deposit through a chemical reaction. For the preparation of carbon nanotubes, it usually involves introducing carbon-containing gases into the reaction chamber under high temperature conditions. These gases decompose under the action of catalysts, and carbon atoms are deposited on the substrate to form carbon nanotubes.

[0021] Specifically, the method for obtaining the activity rate of the target gas precursor during the reaction process includes steps S1001-S1005.

[0022] Step S1001: Create an activity rate acquisition formula, the activity rate acquisition formula is: ,in is the average velocity of gas molecules, is the collision frequency, is the reaction rate constant; Step S1002: Create a formula for obtaining the average velocity of gas molecules: ,in is the Boltzmann constant, is the temperature, is the mass of the gas molecule; It should be noted that the method for obtaining the mass of gas molecules includes: obtaining the property information of the target gas precursor to obtain a first target property item; based on the first target property item, obtaining the molecular weight of the target gas precursor to obtain a target molecule item; based on the target molecule item and Avogadro's constant The ratio of isocyanate to target gas precursor is used to obtain the mass of the gas molecules of the target gas precursor.

[0023] Specifically, the Boltzmann constant 1.38×10 -23 J / K; Step S1003: Create a collision frequency acquisition formula: ,in is Avogadro's constant, is the mean free path of the incident molecules; Specifically, Avogadro's constant is 6.022×10 23 mol −1 ; Step S1004: Create a formula for obtaining the reaction rate constant: ,in is the frequency factor, is the activation energy, is the gas constant; Specifically, the frequency factor is 1×10 12 s -1 , the activation energy is 100 kJ / mol, and the gas constant is 8.314 J / (mol·K); Step S1005: Create a formula for obtaining the mean free path of incident molecules: ,in is the effective diameter of the gas molecule, is the pressure of the gas; It should be noted that the method for obtaining temperature and gas pressure includes: during the reaction of the target gas precursor, the fixed properties of the reaction equipment are obtained to obtain the equipment property items. The fixed properties of the reaction equipment include temperature properties and gas pressure properties. The temperature is obtained based on the equipment property items. and the gas pressure .

[0024] It should be noted that the method for obtaining the effective diameter of the gas molecule and the gas constant includes: obtaining the property information of the target gas precursor, obtaining the second target property item, the second target property item including the diameter data of the gas molecule and the gas constant data, and obtaining the effective diameter of the gas molecule of the target gas precursor based on the second target property item. and the gas constant .

[0025] like Figure 2-Figure 3 As shown, in a specific implementation process, when the selected gas precursor is ethylene C2H4, the selected substrate material is a metal substrate, a catalyst layer of nickel is coated on the surface of the substrate, the prepared substrate is placed in a reaction chamber, and vacuum conditions are set. Usually, the reaction chamber needs to be evacuated to a low pressure by a vacuum pump to facilitate control of the reaction conditions. The gas precursor and the carrier gas are introduced into the reaction chamber through the first air inlet pipe and the second air inlet pipe. Since the property information of the target gas precursor is obtained at this time, the first target property item obtained is the property of ethylene C2H4, and the property includes the molecular weight of the target gas precursor. At this time, the molecular weight of ethylene C2H4 is 28g / mol. At this time, according to the molecular term and the Avogadro constant The ratio of can be used to obtain the gas molecular mass of ethylene C2H4, which is: , and because the target gas precursor obtains the fixed properties of the reaction equipment during the reaction process, the equipment property items are obtained. The fixed properties of the reaction equipment include temperature properties and pressure properties. Based on the equipment property items, the temperature and the gas pressure The temperature and pressure information obtained are fixed numerical information after the reaction equipment is adjusted, which are 1000K and a standard atmospheric pressure of 101325Pa respectively. At this time, the average rate of ethylene C2H4 can be calculated according to the formula obtained based on the average rate of gas molecules: ; By acquiring the property information of the target gas precursor, the second target property item is obtained. The target gas precursor is ethylene C2H4. The second target property item includes the diameter data of the gas molecule and the gas constant data. By acquiring information based on big data, the effective diameter of the gas molecule of ethylene C2H4 can be obtained when the target gas precursor is ethylene C2H4. and the gas constant , and then the effective diameter of the gas molecule of the target gas precursor can be obtained based on the second target attribute item and the gas constant , and the effective diameter of the gas molecule is obtained and the gas constant The effective diameter of gas molecules is 0.4nm and 8.314J / (mol·K) respectively. and the gas constant Based on the recorded information, the mean free path of ethylene C2H4 can be calculated according to the mean free path acquisition formula: ; And the collision frequency of ethylene C2H4 is calculated according to the collision frequency acquisition formula: ; At this time, the reaction rate constant of ethylene C2H4 is calculated according to the reaction rate constant acquisition formula: ; According to the activity rate acquisition formula, the activity rate of ethylene C2H4 is calculated, and the result is: ; The calculated result is 7.63×10 6 m / s, that is, when the target gas precursor is ethylene C2H4, the activity rate of ethylene C2H4 is 7.63×10 6 m / s, the activity rate is used to describe the actual reaction degree of the target gas precursor in the process of participating in the growth of carbon nanotubes.

[0026] Step S200: acquiring the activity rate of the reference gas precursor that has completed the reaction to obtain a reference activity term, and simultaneously acquiring the length data of the carbon nanotubes with the participation of the reference gas precursor to obtain a reference length term.

[0027] It should be noted that when obtaining the reference activity term and the reference length term, the property information of the reference gas precursor that has completed the reaction is obtained based on previous experimental information to obtain the reference property term; based on the reference property term, the activity rate of the reference gas precursor is obtained through the activity rate acquisition formula, the average rate acquisition formula of gas molecules, the collision frequency acquisition formula, the reaction rate constant acquisition formula and the mean free path acquisition formula of molecular incidence to obtain the reference activity term; based on the target acquisition device, the length data of the carbon nanotubes with the participation of the reference gas precursor is obtained to obtain the reference length term.

[0028] Specifically, when the gas precursor selected is ethylene C2H4, since the property information of the target gas precursor is obtained at this time, the first target property item obtained is the property of ethylene C2H4, and the property includes the molecular weight of the target gas precursor. At this time, the molecular weight of ethylene C2H4 is 28g / mol. At this time, according to the molecular term and the Avogadro constant The ratio of can be used to obtain the gas molecular mass of ethylene C2H4, which is: , and because the target gas precursor obtains the fixed properties of the reaction equipment during the reaction process, the equipment property items are obtained. The fixed properties of the reaction equipment include temperature properties and pressure properties. Based on the equipment property items, the temperature and the gas pressure The temperature and pressure information obtained are fixed numerical information after the reaction equipment is adjusted, which are 800K and a standard atmospheric pressure of 101325Pa respectively. At this time, the average rate of ethylene C2H4 can be calculated according to the formula obtained based on the average rate of gas molecules: ; By acquiring the property information of the target gas precursor, a second target property item is obtained. The target gas precursor is ethylene C2H4. The second target property item includes the diameter data of the gas molecule and the gas constant data. Based on the second target property item, the effective diameter of the gas molecule of the target gas precursor is obtained. and the gas constant , and the effective diameter of the gas molecule is obtained and the gas constant They are 0.4 nm and 8.314 J / (mol·K) respectively. At this time, the mean free path of ethylene C2H4 is calculated according to the mean free path acquisition formula: ; And the collision frequency of ethylene C2H4 is calculated according to the collision frequency acquisition formula: ; At this time, the reaction rate constant of ethylene C2H4 is calculated according to the reaction rate constant acquisition formula: ; According to the activity rate acquisition formula, the activity rate of ethylene C2H4 is calculated, and the result is: ; The calculated result is 5.24×10 6 m / s, and the length data of the carbon nanotube was obtained to be 1500nm.

[0029] Step S200: acquiring the activity rate of the reference gas precursor that has completed the reaction to obtain a reference activity term, and simultaneously acquiring the length data of the carbon nanotubes with the participation of the reference gas precursor to obtain a reference length term.

[0030] It should be noted that when obtaining the reference activity term and the reference length term, the property information of the reference gas precursor that has completed the reaction is obtained based on previous experimental information to obtain the reference property term; based on the reference property term, the activity rate of the reference gas precursor is obtained through the activity rate acquisition formula, the average rate acquisition formula of gas molecules, the collision frequency acquisition formula, the reaction rate constant acquisition formula and the mean free path acquisition formula of molecular incidence to obtain the reference activity term; based on the target acquisition device, the length data of the carbon nanotubes with the participation of the reference gas precursor is obtained to obtain the reference length term.

[0031] Specifically, when the gas precursor selected is ethylene C2H4, since the property information of the target gas precursor is obtained at this time, the first target property item obtained is the property of ethylene C2H4, and the property includes the molecular weight of the target gas precursor. At this time, the molecular weight of ethylene C2H4 is 28g / mol. At this time, according to the molecular term and the Avogadro constant The ratio of can be used to obtain the gas molecular mass of ethylene C2H4, which is: , and because the target gas precursor obtains the fixed properties of the reaction equipment during the reaction process, the equipment property items are obtained. The fixed properties of the reaction equipment include temperature properties and pressure properties. Based on the equipment property items, the temperature and the gas pressure The temperature and pressure information obtained are fixed numerical information after the reaction equipment is adjusted, which are 800K and a standard atmospheric pressure of 101325Pa respectively. At this time, the average rate of ethylene C2H4 can be calculated according to the formula obtained based on the average rate of gas molecules: ; By acquiring the property information of the target gas precursor, a second target property item is obtained. The target gas precursor is ethylene C2H4. The second target property item includes the diameter data of the gas molecule and the gas constant data. Based on the second target property item, the effective diameter of the gas molecule of the target gas precursor is obtained. and the gas constant , and the effective diameter of the gas molecule is obtained and the gas constant They are 0.4 nm and 8.314 J / (mol·K) respectively. At this time, the mean free path of ethylene C2H4 is calculated according to the mean free path acquisition formula: ; And the collision frequency of ethylene C2H4 is calculated according to the collision frequency acquisition formula: ; At this time, the reaction rate constant of ethylene C2H4 is calculated according to the reaction rate constant acquisition formula: ; According to the activity rate acquisition formula, the activity rate of ethylene C2H4 is calculated, and the result is: ; The calculated result is 5.24×10 6 m / s, and the length data of the carbon nanotube was obtained to be 1500nm.

[0032] Step S300: Obtain the matching relationship between the activity rate and the length of the carbon nanotube to obtain a matching relationship value, and based on the combination result of the matching relationship value and the real-time activity item, obtain the length prediction data of the carbon nanotube when the target gas precursor participates in the reaction to obtain a length prediction item.

[0033] It should be noted that the method of obtaining the matching relationship value includes: based on the reference activity item and the reference length item, creating a matching relationship value acquisition formula, the matching relationship value acquisition formula is the ratio of the reference length item to the reference activity item, and based on the matching relationship value acquisition formula, the activity rate and the length of the carbon nanotube are obtained to participate in the matching relationship, thereby obtaining the matching relationship value.

[0034] Specifically, based on previous experimental information, when ethylene C2H4 is used as a gas precursor, the reference activity term is 5.24×10 6 m / s, the reference length is 1500nm, and the matching relationship value is 2.86×10 -4 , since it was obtained that when ethylene C2H4 was used as a gas precursor, the activity rate at a temperature of 1000K was 7.63×10 6m / s. At this time, according to the combination of the matching relationship value and the activity rate, the length prediction data of the carbon nanotubes when the target gas precursor participates in the reaction is obtained, and the length prediction item is obtained. The length prediction item is 2182.18nm, thereby realizing the growth prediction of the carbon nanotubes.

[0035] Embodiment 2 When the selected gas precursor is ethylene C2H4, since the property information of the target gas precursor is obtained at this time, the first target property item obtained is the property of ethylene C2H4, and the property includes the molecular weight of the target gas precursor. At this time, the molecular weight of ethylene C2H4 is 28g / mol. At this time, according to the molecular term and Avogadro's constant The ratio of can be used to obtain the gas molecular mass of ethylene C2H4, which is: , and because the target gas precursor obtains the fixed properties of the reaction equipment during the reaction process, the equipment property items are obtained. The fixed properties of the reaction equipment include temperature properties and pressure properties. Based on the equipment property items, the temperature and the gas pressure The temperature and pressure information obtained are fixed numerical information after the reaction equipment is adjusted, which are 1400K and a standard atmospheric pressure of 101325Pa respectively. At this time, the average rate of ethylene C2H4 can be calculated according to the formula obtained based on the average rate of gas molecules: ; Gas molecule effective diameter and the gas constant The effective diameter of gas molecules is 0.4nm and 8.314J / (mol·K) respectively. and the gas constant Based on the recorded information, the mean free path of ethylene C2H4 can be calculated according to the mean free path acquisition formula: ; The calculated result is 0.0240m; And the collision frequency of ethylene C2H4 is calculated according to the collision frequency acquisition formula: ; At this time, the reaction rate constant of ethylene C2H4 is calculated according to the reaction rate constant acquisition formula: ; The calculated result is 1.84×10 8 s -1 ; According to the activity rate acquisition formula, the activity rate of ethylene C2H4 is calculated, and the result is: ; The calculated result is 9.82×10 6 m / s, that is, when the target gas precursor is ethylene C2H4, the activity rate of ethylene C2H4 is 9.82×10 6 m / s. Based on previous experimental information, when ethylene C2H4 is used as a gas precursor, the reference activity term is 5.24×10 6 m / s, the reference length is 1500nm, and the matching relationship value is 2.86×10 -4 , since it was obtained that when ethylene C2H4 was used as a gas precursor, the activity rate at a temperature of 1400K was 9.82×10 6 m / s. At this time, according to the combination of the matching relationship value and the activity rate, the length prediction data of the carbon nanotubes when the target gas precursor participates in the reaction is obtained, and the length prediction item is obtained. The length prediction item is 2808.52nm, thereby realizing the growth prediction of the carbon nanotubes.

[0036] The carbon nanotube growth prediction and evaluation system based on AI and quantum chemistry uses the above-mentioned carbon nanotube growth prediction and evaluation method based on AI and quantum chemistry, including: a data acquisition module: obtaining the activity rate of the target gas precursor in the carbon nanotube growth reaction process to obtain a real-time activity term, and obtaining the activity rate of the reference gas precursor that has completed the reaction to obtain a reference activity term, and at the same time obtaining the length data of the carbon nanotube with the participation of the reference gas precursor to obtain a reference length term; an analysis and matching module: obtaining the matching relationship between the activity rate and the length of the carbon nanotube, and based on the combined result of the matching relationship and the real-time activity term, obtaining the carbon nanotube length prediction data when the target gas precursor participates in the reaction.

[0037] Although embodiments of the present invention have been shown and described, it will be appreciated by those skilled in the art that various changes, modifications, substitutions and variations may be made to the embodiments without departing from the principles and spirit of the present invention, and that the scope of the present invention is limited by the attached embodiments and their equivalents.

Claims

1. A carbon nanotube growth prediction and evaluation method based on AI and quantum chemistry, characterized in that: include: Obtaining the activity rate of the target gas precursor during the reaction process to obtain a real-time activity term, which is used to express the actual reaction degree of the target gas precursor in the process of participating in the growth of carbon nanotubes; By acquiring the activity rate of the reference gas precursor that has completed the reaction, a reference activity term is obtained, and at the same time, the length data of the carbon nanotubes with the participation of the reference gas precursor is obtained, and a reference length term is obtained; Obtaining a matching relationship between the activity rate and the length of the carbon nanotubes to obtain a matching relationship value, wherein the matching relationship value is used to represent the length ratio of the carbon nanotubes generated under the gas precursor of the target activity rate; Based on the combination result of the matching relationship value and the real-time activity term, the length prediction data of the carbon nanotube when the target gas precursor participates in the reaction is obtained to obtain the length prediction term.

2. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 1, characterized in that: The method for obtaining the real-time active item includes: Create an activity rate acquisition formula, the activity rate acquisition formula is: ,in is the average velocity of gas molecules, is the collision frequency, is the reaction rate constant; The method for obtaining the average velocity of gas molecules is as follows: Create a formula for obtaining the average velocity of gas molecules. ,in is the Boltzmann constant, is the temperature, is the mass of the gas molecule; The method for obtaining the collision frequency is as follows: Create a formula for obtaining the collision frequency. ,in is Avogadro's constant, is the mean free path of the incident molecules; The method for obtaining the reaction rate constant is: create a formula for obtaining the reaction rate constant. ,in is the frequency factor, is the activation energy, is the gas constant.

3. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 2, characterized in that: The method for obtaining the mean free path of the incident molecules is: Create the mean free path of incident molecules to obtain the formula: ,in is the effective diameter of the gas molecule, is the pressure of the gas.

4. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 2, characterized in that: The method for obtaining the mass of gas molecules comprises: Acquire property information of a target gas precursor to obtain a first target property item; Based on the first target attribute item, the molecular weight of the target gas precursor is obtained to obtain a target molecule item; Based on the target molecule term and Avogadro constant The ratio of isocyanate to target gas precursor is used to obtain the mass of the gas molecules of the target gas precursor.

5. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 2, characterized in that: The method for obtaining the effective diameter of the gas molecule and the gas constant comprises: obtaining the property information of the target gas precursor, obtaining a second target property item, the second target property item comprising the diameter data of the gas molecule and the gas constant data, and obtaining the effective diameter of the gas molecule of the target gas precursor based on the second target property item. and the gas constant .

6. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 2, characterized in that: The method for obtaining temperature and gas pressure includes: obtaining fixed properties of a reaction device during the reaction of a target gas precursor to obtain a device property item, wherein the fixed properties of the reaction device include temperature properties and gas pressure properties, and obtaining the temperature based on the device property item. and the gas pressure .

7. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 1, characterized in that: The acquisition method includes: Based on previous experimental information, the property information of the reference gas precursor that has completed the reaction is obtained to obtain a reference property item; Based on the reference property item, the activity rate of the reference gas precursor is obtained through the activity rate acquisition formula, the average rate acquisition formula of gas molecules, the collision frequency acquisition formula, the reaction rate constant acquisition formula and the mean free path acquisition formula of molecular incidence to obtain the reference activity item; Based on the target acquisition device, the length data of the carbon nanotubes in the presence of a reference gas precursor is acquired to obtain a reference length item.

8. The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry according to claim 1, characterized in that: The method for obtaining the matching relationship value includes: creating a matching relationship value acquisition formula based on a reference activity item and a reference length item, the matching relationship value acquisition formula is the ratio of the reference length item to the reference activity item, and based on the matching relationship value acquisition formula, obtaining the activity rate and the length of the carbon nanotube to participate in the matching relationship, thereby obtaining the matching relationship value.

9. A carbon nanotube growth prediction and evaluation system based on AI and quantum chemistry, characterized by: The method for predicting and evaluating carbon nanotube growth based on AI and quantum chemistry as described in any one of claims 1 to 8 is used, comprising: Data acquisition module: obtain the activity rate of the target gas precursor during the carbon nanotube growth reaction to obtain the real-time activity term, and obtain the activity rate of the reference gas precursor that has completed the reaction to obtain the reference activity term, and at the same time obtain the length data of the carbon nanotube with the participation of the reference gas precursor to obtain the reference length term; Analysis and matching module: obtains the matching relationship between the activity rate and the length of the carbon nanotube, and obtains the predicted data of the length of the carbon nanotube when the target gas precursor participates in the reaction based on the combination of the matching relationship and the real-time activity term.

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