Method for judging electrostatic sensitivity of explosive based on detonation velocity and detonation pressure

Abstract

The invention relates to the technical field of explosives, and discloses a method for judging electrostatic sensitivity of an explosive based on detonation velocity and detonation pressure. According to the method for judging the electrostatic sensitivity of the explosive based on the detonation velocity and the detonation pressure, firstly, according to the characteristics that the electrostatic sensitivity value of the explosive is highly related to the detonation velocity and the detonation pressure of the explosive and is negatively related to the detonation velocity and the detonation pressure of the explosive, a relation hypothesis between a physical quantity related to the detonation velocity and the detonation pressure of the explosive and the electrostatic sensitivity value of the explosive is proposed; then, physical quantities required in the hypothesis are calculated, and a formula for predicting the electrostatic sensitivity value of the explosive can be fitted by combining the physical quantities with the hypothesis and the electrostatic sensitivity experimental data of the explosive; the fitted formula for predicting the electrostatic sensitivity value of the explosive does not contain physical quantities such as detonation velocity and detonation pressure of the explosive which need to be accurately measured by experiments, so that the electrostatic sensitivity value of the related explosive can be obtained more quickly when the electrostatic sensitivity values of other related explosives are predicted subsequently, and possibility is provided for quickly designing the antistatic explosive.

Description

Technical Field

[0001] The invention relates to the technical field of explosives, and in particular to a method for judging the electrostatic sensitivity of explosives based on detonation velocity and detonation pressure. Background Art

[0002] The contents in this section merely provide background information related to the present invention and may not constitute prior art.

[0003] Explosives refer to compounds or mixtures that can undergo independent redox reactions and release a large amount of energy when stimulated by a certain amount of external energy. They are widely used in military and civilian fields because of their high performance. However, due to the difficulty in balancing their high energy and safety, many accidents occur every year in which casualties are caused by accidental explosions of explosives due to external stimulation. Therefore, evaluating the sensitivity of explosives to external stimuli such as impact, friction, static electricity and shock is one of the important characteristics for evaluating their safety. According to statistics, about 20% of these accidents are caused by electrostatic discharge. Therefore, it is necessary to study the electrostatic sensitivity of explosives.

[0004] When testing the electrostatic sensitivity of explosives in experiments, a capacitor charged to a specific voltage is usually used and discharged to the sample to be tested through a resistor of a certain resistance. Depending on whether the sample ignites, the capacitor capacity is adjusted to increase or decrease the electrostatic stimulation energy, and finally the 50% ignition energy E50 is used to represent the electrostatic sensitivity of the explosive.

[0005] Since the electrostatic sensitivity obtained under different test conditions varies greatly, in order to better understand the impact of static electricity on the safety performance of explosives, in theory, the relationship between the inherent physical properties of explosives and the electrostatic sensitivity value can be studied, and further fitting can be performed to evaluate the electrostatic performance of explosives. Previous studies have shown that the electrostatic sensitivity of explosives is highly correlated with the detonation velocity and pressure of explosives, and is negatively correlated. The detonation velocity and pressure of explosives are used to fit a formula that can predict the electrostatic sensitivity value of explosives. The specific formula is as follows: E ES =-0.246D 2 +20.465, E ES =-0.489P+18.891; In the above two formulas, E ES is the electrostatic sensitivity of the explosive, D is the detonation velocity of the explosive, and P is the detonation pressure of the explosive.

[0006] However, since the detonation velocity and detonation pressure of explosives need to be accurately measured experimentally, it is difficult to quickly obtain the electrostatic sensitivity value of explosives using the existing formula for predicting the electrostatic sensitivity value of explosives, and the theoretical calculation steps are relatively cumbersome. Summary of the invention

[0007] In view of this, the purpose of the present invention is to provide a method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure, by fitting a new formula that can predict the electrostatic sensitivity value of explosives, in the hope of being able to predict the electrostatic sensitivity value of explosives more quickly.

[0008] The purpose of the present invention is achieved through the following technical solutions:

[0009] The present invention discloses a method for judging the electrostatic sensitivity of explosives based on detonation velocity and detonation pressure, comprising the following steps:

[0010] Step S1. Propose a hypothesis of the relationship between the physical quantity related to the detonation velocity and pressure of the explosive and the electrostatic sensitivity value of the explosive; wherein the physical quantity includes the R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive;

[0011] Step S2. geometrically optimizing the crystal model of the explosive to obtain the ground state crystal structure of the explosive;

[0012] Step S3. performing Mulliken charge analysis calculation on the ground state crystal structure of the explosive obtained in step S2 to obtain Mulliken charge data;

[0013] Step S4. Based on the ground state crystal structure of the explosive obtained in step S2, the R-NO2 type weight of the explosive, the oxygen balance of the explosive, and the density of the explosive are obtained; based on the Mulliken charge data obtained in step S3, the average nitro charge number of the explosive is obtained;

[0014] Step S5. The R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive obtained in step S4 are combined with the relationship hypothesis proposed in step S1 and the electrostatic sensitivity experimental value of the explosive to obtain a formula for predicting the electrostatic sensitivity value of the explosive.

[0015] Further, in step S1, the relationship between the R-NO2 type weight of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the R-NO2 type weight of the explosive, the smaller the electrostatic sensitivity value of the explosive;

[0016] The relationship between the oxygen balance of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the oxygen balance of the explosive, the smaller the electrostatic sensitivity value of the explosive;

[0017] The relationship between the density of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the density of the explosive, the smaller the electrostatic sensitivity value of the explosive;

[0018] The relationship between the average nitro charge number of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the average nitro charge number of the explosive, the smaller the electrostatic sensitivity value of the explosive.

[0019] Furthermore, in step S4, based on the ground state crystal structure of the explosive obtained in step S2, the rule adopted for obtaining the R-NO2 type weight of the explosive is: the weight of the explosive molecule containing one C-NO2 is 0.5, and the weight of the explosive molecule containing one N-NO2 is 1.0.

[0020] Further, in step S4, the calculation formula of the oxygen balance of the explosive is expressed as:

[0021]

[0022] In the above formula, OB is the oxygen balance of the explosive, M W is the molar mass of the explosive molecule, a, b, d are expressed by the molecular formula C of the explosive. a H b N c O d get.

[0023] Further, in step S4, the average nitro charge number of the explosive is calculated by the following formula:

[0024] Q nitro =Q N +Q O1 +Q O2 ;

[0025]

[0026] In the above two formulas, Q nitro is the nitro charge number of a single nitro group, Q N is the charge number of the nitrogen atom in the nitro group, Q O1 and Q O2 is the charge number of the oxygen atom in the nitro group; is the average nitro group charge number of the explosive, and n is the number of nitro groups in the explosive molecule.

[0027] Further, in step S5, the formula for predicting the electrostatic sensitivity value of the explosive is expressed as:

[0028]

[0029] In the above formula, E ES is the electrostatic sensitivity of the explosive, OB is the oxygen balance of the explosive, is the average nitro charge number of the explosive, ρ is the density of the explosive, N R-NO2 is the R-NO2 type weight of the explosive.

[0030] Furthermore, in step S2, a first principle calculation based on density functional theory is performed on the crystal model of the explosive, and the relevant parameters during the calculation are set as follows:

[0031] The PBE functional under the generalized gradient approximation was used, the pseudopotential used was the norm-conserving pseudopotential, and the energy convergence accuracy was set to an average energy of 3.0×10 -7 Ry, maximum stress is 4.0×10 -4 Ry / bohr, maximum deviation is 1.0×10 -3 bohr.

[0032] Further, the step S2 includes: calculating the lattice constant, elastic constant and phonon structure of the explosive;

[0033] Among them, if the error between the calculated lattice constant and the lattice constant of the explosive in the experiment is less than 3%, and the mechanical stability of the explosive is judged by the calculated elastic constant, and the dynamic stability of the explosive is judged by the calculated phonon band structure in the phonon structure, then it means that the simulation setting is correct and you can continue to the next step of calculation.

[0034] The technical solution of the embodiment of the present invention has at least the following advantages and beneficial effects:

[0035] The method for judging the electrostatic sensitivity of explosives based on detonation velocity and detonation pressure disclosed in the present invention first proposes a hypothesis of the relationship between the physical quantities related to the detonation velocity and detonation pressure of the explosive and the electrostatic sensitivity value of the explosive according to the characteristics that the electrostatic sensitivity value of the explosive has a high correlation with the detonation velocity and detonation pressure of the explosive and is negatively correlated. Subsequently, the physical quantities required in the hypothesis are calculated, and these physical quantities are combined with the hypothesis and the experimental data of the electrostatic sensitivity of the explosive to fit a formula for predicting the electrostatic sensitivity value of the explosive. The formula for predicting the electrostatic sensitivity value of the explosive based on the fitting does not include the physical quantities such as the detonation velocity and detonation pressure of the explosive that need to be accurately measured experimentally. Therefore, when predicting the electrostatic sensitivity values ​​of other related explosives in the subsequent prediction, the electrostatic sensitivity values ​​of the related explosives can be obtained more quickly, thereby providing the possibility for quickly designing antistatic explosives. BRIEF DESCRIPTION OF THE DRAWINGS

[0036] Figure 1 A flow chart of a method for determining the electrostatic sensitivity of explosives based on detonation velocity and pressure provided by an embodiment of the present invention;

[0037] Figure 2 The present invention provides a correlation comparison diagram between the electrostatic sensitivity value of explosives predicted by the method provided in an embodiment of the present invention and the electrostatic sensitivity experimental value of explosives. DETAILED DESCRIPTION

[0038] In order to make the purpose, technical solution and advantages of the present invention clearer, the technical solution of the present invention will be clearly and completely described below in conjunction with specific implementation methods. It should be noted that the described embodiments are part of the embodiments of the present invention, rather than all of the embodiments. Based on the described 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.

[0039] The present invention discloses a method for judging the electrostatic sensitivity of explosives based on detonation velocity and detonation pressure. The explosives described in the embodiments of the present invention may include but are not limited to RDX, HMX, HOMO, TETRYL, DATB and TATB.

[0040] Specifically, combined Figure 1 As shown, the method disclosed in the embodiment of the present invention may include the following steps:

[0041] Step S1. Based on the fact that the electrostatic sensitivity of the explosive has a high correlation with the detonation velocity and detonation pressure of the explosive, and is negatively correlated, a hypothesis of the relationship between the physical quantity related to the detonation velocity and detonation pressure of the explosive and the electrostatic sensitivity value of the explosive is proposed. The physical quantity may include the R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive, and the average nitro charge number of the explosive.

[0042] It is known that the calculation formulas for the detonation velocity and detonation pressure of explosives are as follows:

[0043]

[0044] D=φ 0.5 (1.011+1.312ρ)(Formula 2).

[0045] In the above two formulas, P is the detonation pressure of the explosive, D is the detonation velocity of the explosive, ρ is the density of the explosive, and φ is the characteristic value of the explosive.

[0046] Furthermore, φ is expressed as:

[0047]

[0048] Where N is the number of moles of gas detonation products per gram of explosive, is the average molar mass of gas detonation products, and Q is the detonation chemical energy per gram of explosive.

[0049] According to the calculation formulas of the detonation velocity and detonation pressure of explosives shown in the above formulas (1) and (2), the greater the density of the explosive, the greater the detonation velocity and detonation pressure of the explosive. At the same time, combined with the content recorded in the background technology of the present invention, it can be seen that the formula for predicting the electrostatic sensitivity value of explosives in the prior art is: E ES =-0.246D2 +20.465, E ES =-0.489P+18.891.

[0050] Therefore, the relationship between the density of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the density of the explosive, the smaller the electrostatic sensitivity value of the explosive.

[0051] Secondly, combined with the above formula (3), it can be seen that the detonation velocity and detonation pressure of the explosive are related to the detonation chemical energy Q per gram of explosive. It is worth noting that the detonation chemical energy Q per gram of explosive is affected by the formation enthalpy of the detonation product, and for explosives containing only four elements, C, H, O, and N, only CO2 and H2O contribute to the formation enthalpy of the explosion products of the explosive based on the KJ rule. Therefore, it can be seen that the amount of CO2 and H2O generated has the greatest impact on the detonation velocity and detonation pressure of the explosive, and the amount of CO2 and H2O generated is related to the oxygen balance of the explosive. Among them, the closer the oxygen balance of the explosive is to 0, the easier it is for C and H in the explosive to be completely oxidized to CO2 and H2O. Therefore, the relationship between the oxygen balance of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the oxygen balance of the explosive, the smaller the electrostatic sensitivity value of the explosive.

[0052] In addition, in explosive molecules, the more nitro groups there are, the greater the detonation velocity and pressure of the explosives are usually. And the detonation performance of polycyclic nitramine [N-NO2] compounds is usually better than that of aromatic nitro [C-NO2] compounds. Therefore, the relationship between the R-NO2 type weight of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the R-NO2 type weight of the explosive, the smaller the electrostatic sensitivity value of the explosive.

[0053] In addition, based on the fact that the closer the average nitro charge number of the explosive molecule is to 0, the greater the detonation velocity and detonation pressure of the explosive. Therefore, the relationship between the average nitro charge number of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the average nitro charge number of the explosive, the smaller the electrostatic sensitivity value of the explosive.

[0054] Step S2. Using Quantum Espresso software, the geometric structure of the crystal models of various explosives such as RDX, HMX, HOMO, TETRYL, DATB, TATB, etc. is optimized to obtain the ground state crystal structures of these explosives.

[0055] In step S2, the first-principles calculations based on density functional theory were performed on the crystal models of various explosives such as RDX, HMX, HOMO, TETRYL, DATB, and TATB using Quantum Espresso software. The relevant parameters during the calculation were set as follows: the PBE functional under the generalized gradient approximation was used, the pseudopotential used was the norm-conserving pseudopotential, and the energy convergence accuracy was set to the average energy per atom of 3.0×10 -7Ry, maximum stress is 4.0×10 -4 Ry / bohr, maximum deviation is 1.0×10 -3 bohr.

[0056] Wherein, the step S2 comprises:

[0057] Quantum Espresso software is used to calculate the lattice constant, elastic constant and phonon structure of the explosive. If the error between the calculated lattice constant and the lattice constant of the explosive in the experiment is less than 3%, and the mechanical stability of the explosive is determined by the calculated elastic constant, and the dynamic stability of the explosive is determined by the calculated phonon band structure in the phonon structure, then the simulation settings are correct and the next step of calculation can be continued.

[0058] Step S3. Based on the ground state crystal structure of the explosive obtained in step S2, the Quantum Espresso software is used to perform Mulliken charge analysis calculation on the ground state crystal structure of the explosive obtained in step S2 to obtain Mulliken charge data.

[0059] Step S4. Based on the ground state crystal structure of the explosive obtained in step S2, the R-NO2 type weight of the explosive, the oxygen balance of the explosive, and the density of the explosive are obtained; based on the Mulliken charge data obtained after performing Mulliken charge analysis and calculation on the ground state crystal structure of the explosive in step S3, the average nitro charge number of the explosive is obtained.

[0060] Among them, the weight of the R-NO2 type of explosive is recorded as N R-NO2 In step S4, based on the ground state crystal structure of the explosive obtained in step S2, the rule used to obtain the R-NO2 type weight of the explosive is: the weight of the explosive molecule containing one C-NO2 is 0.5, and the weight of the explosive molecule containing one N-NO2 is 1.0. For example, for RDX explosive, the RDX molecule contains only three N-NO2, so the R-NO2 type weight of RDX is: N R-NO2 =3; for DATB explosive, there are only 3 C-NO2 in the DATB molecule, so the R-NO2 type weight of DATB is: N R-NO2 =1.5; for TETRYL explosives, the TETRYL molecule contains 3 C-NO2 and 1 N-NO2, so the R-NO2 type weight of TETRYL is: N R-NO2 =2.5.

[0061] In step S4, the calculation formula of the oxygen balance of the explosive is expressed as:

[0062]

[0063] In the above formula (4), OB is the oxygen balance of the explosive, M W is the molar mass of the explosive molecule, a, b, d are expressed by the molecular formula C of the explosive. a H b N c O d get.

[0064] In step S4, the density of the explosive can be directly obtained from the file of the ground state crystal structure of the explosive obtained in step S2.

[0065] In step S4, the average nitro charge number of the explosive can be calculated by the following formula:

[0066] Q nitro =Q N +Q O1 +Q O2 (Formula 5);

[0067]

[0068] In the above formula (5) and formula (6), Q nitro is the nitro charge number of a single nitro group, Q N is the charge number of the nitrogen atom in the nitro group, Q O1 and Q O2 is the charge number of the oxygen atom in the nitro group; is the average nitro group charge number of the explosive, and n is the number of nitro groups in the explosive molecule.

[0069] For example, the R-NO2 type weight, oxygen balance, density and average nitro charge number of various explosives such as RDX, HMX, HOMO, TETRYL, DATB, and TATB are calculated in the manner described in steps S2 to S4, and the results are shown in Table 1 below:

[0070] Table 1 Calculation results of R-NO2 type weight, oxygen balance, density and average nitro charge number of various explosives

[0071] Explosives RDX HMX HOMO TETRYL DATB TATB RDAD experimental value 2.49 2.89 3.7 5.49 10.97 17.8 Oxygen balance -21.622 -21.622 -40.678 -47.387 -55.967 -55.814 Average nitro group charge -0.098 -0.122 -0.124 -0.199 -0.352 -0.414 density 1.854 1.903 1.812 1.731 1.859 1.938 R-NO2 type weight 3 4 3 2.5 1.5 1.5

[0072] Step S5. Using linear fitting software such as Origin, the R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive obtained in step S4 are combined with the relationship hypothesis proposed in step S1 and the electrostatic sensitivity experimental value of the explosive to obtain a formula for predicting the electrostatic sensitivity value of the explosive. The electrostatic sensitivity experimental value of the explosive is obtained by conducting an electrostatic sensitivity experiment on the explosive, and the RDAD experimental value shown in Table 1 is also the electrostatic sensitivity experimental value of the explosive.

[0073] In step S5, the formula for predicting the electrostatic sensitivity value of the explosive is expressed as:

[0074]

[0075] In the above formula (7), E ES is the electrostatic sensitivity of the explosive, OB is the oxygen balance of the explosive, is the average nitro charge number of the explosive, ρ is the density of the explosive, N R-NO2 is the R-NO2 type weight of the explosive.

[0076] Combination Figure 2 The correlation comparison diagram between the predicted electrostatic sensitivity value of explosives and the experimental value of electrostatic sensitivity of explosives shows that Figure 2 In the figure, the horizontal axis is the electrostatic sensitivity value of the relevant explosive calculated by using the formula for predicting the electrostatic sensitivity value of the explosive fitted by this embodiment, and the vertical axis is the experimental value of the electrostatic sensitivity of the explosive. Figure 2 As shown in the correlation comparison curve between the predicted electrostatic sensitivity value of the explosive and the experimental value of the electrostatic sensitivity of the explosive, the linear regression goodness of fit R 2 For: R 2 =0.900. It is known that the linear regression goodness of fit R 2 The closer it is to 1, the closer the electrostatic sensitivity value of the explosive calculated according to the above formula 7 is to the experimental value of the electrostatic sensitivity of the explosive. In this embodiment, the linear regression goodness of fit R 2 It is 0.900, which indicates that the electrostatic sensitivity value of the explosive calculated by the formula for predicting the electrostatic sensitivity value of the explosive disclosed in this embodiment is more consistent with the actual electrostatic sensitivity value of the explosive.

[0077] In this way, when it is necessary to predict the electrostatic sensitivity values ​​of other related explosives in the future, it is only necessary to refer to the methods of steps S2 to S4 and other steps in the present embodiment to calculate the R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive, and then bring them into the above formula (7) to predict the electrostatic sensitivity value of the explosive.

[0078] It can be seen that the method for judging the electrostatic sensitivity of explosives based on detonation velocity and detonation pressure disclosed in this embodiment first proposes a hypothesis about the relationship between the physical quantities related to the detonation velocity and detonation pressure of the explosive and the electrostatic sensitivity value of the explosive according to the characteristics that the electrostatic sensitivity value of the explosive has a high correlation with the detonation velocity and detonation pressure of the explosive and is negatively correlated. Then, the physical quantities required in the hypothesis are calculated, and these physical quantities are combined with the hypothesis and the experimental data of the electrostatic sensitivity of the explosive to fit a formula for predicting the electrostatic sensitivity value of the explosive. The formula for predicting the electrostatic sensitivity value of the explosive based on the fitting does not include the physical quantities such as the detonation velocity and detonation pressure of the explosive that need to be accurately measured experimentally. Therefore, when predicting the electrostatic sensitivity values ​​of other related explosives in the subsequent prediction, the electrostatic sensitivity values ​​of the related explosives can be obtained more quickly, thereby providing a possibility for quickly designing antistatic explosives.

[0079] The above are only preferred embodiments of the present invention and are not intended to limit the present invention. For those skilled in the art, the present invention may have various modifications and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention shall be included in the protection scope of the present invention.

Claims

1. A method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure, characterized in that: The following steps are involved: Step S1. Propose a hypothesis of the relationship between the physical quantity related to the detonation velocity and pressure of the explosive and the electrostatic sensitivity value of the explosive; wherein the physical quantity includes the R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive; Step S2. geometrically optimizing the crystal model of the explosive to obtain the ground state crystal structure of the explosive; Step S3. performing Mulliken charge analysis calculation on the ground state crystal structure of the explosive obtained in step S2 to obtain Mulliken charge data; Step S4. Based on the ground state crystal structure of the explosive obtained in step S2, the R-NO2 type weight of the explosive, the oxygen balance of the explosive, and the density of the explosive are obtained; based on the Mulliken charge data obtained in step S3, the average nitro charge number of the explosive is obtained; Step S5. The R-NO2 type weight of the explosive, the oxygen balance of the explosive, the density of the explosive and the average nitro charge number of the explosive obtained in step S4 are combined with the relationship hypothesis proposed in step S1 and the electrostatic sensitivity experimental value of the explosive to obtain a formula for predicting the electrostatic sensitivity value of the explosive.

2. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S1, the relationship between the R-NO2 type weight of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the R-NO2 type weight of the explosive, the smaller the electrostatic sensitivity value of the explosive; The relationship between the oxygen balance of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the oxygen balance of the explosive, the smaller the electrostatic sensitivity value of the explosive; The relationship between the density of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the greater the density of the explosive, the smaller the electrostatic sensitivity value of the explosive; The relationship between the average nitro charge number of the explosive and the electrostatic sensitivity value of the explosive is assumed to be: the smaller the absolute value of the average nitro charge number of the explosive, the smaller the electrostatic sensitivity value of the explosive.

3. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S4, based on the ground state crystal structure of the explosive obtained in step S2, the rule used to obtain the R-NO2 type weight of the explosive is: the weight of the explosive molecule containing one C-NO2 is 0.5, and the weight of the explosive molecule containing one N-NO2 is 1.

0.

4. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S4, the calculation formula of the oxygen balance of the explosive is expressed as: In the above formula, OB is the oxygen balance of the explosive, M W is the molar mass of the explosive molecule, a, b, d are expressed by the molecular formula C of the explosive. a H b N c O d get.

5. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S4, the average nitro charge number of the explosive is calculated by the formula described below: Q nitro =Q N +Q O1 +Q O2 ; In the above two formulas, Q nitro is the nitro charge number of a single nitro group, Q N is the charge number of the nitrogen atom in the nitro group, Q O1 and Q O2 is the charge number of the oxygen atom in the nitro group; is the average nitro group charge number of the explosive, and n is the number of nitro groups in the explosive molecule.

6. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S5, the formula for predicting the electrostatic sensitivity value of the explosive is expressed as: In the above formula, E ES is the electrostatic sensitivity of the explosive, OB is the oxygen balance of the explosive, is the average nitro charge number of the explosive, ρ is the density of the explosive, N R-NO2 is the R-NO2 type weight of the explosive.

7. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 1, characterized in that: In step S2, a first-principle calculation based on density functional theory is performed on the crystal model of the explosive, and the relevant parameters during the calculation are set as follows: The PBE functional under the generalized gradient approximation was used, the pseudopotential used was the norm-conserving pseudopotential, and the energy convergence accuracy was set to an average energy of 3.0×10 -7 Ry, maximum stress is 4.0×10 -4 Ry / bohr, maximum deviation is 1.0×10 -3 bohr.

8. The method for judging the electrostatic sensitivity of explosives based on detonation velocity and pressure according to claim 7, characterized in that: The step S2 comprises: calculating the lattice constant, elastic constant and phonon structure of the explosive; Among them, if the error between the calculated lattice constant and the lattice constant of the explosive in the experiment is less than 3%, and the mechanical stability of the explosive is judged by the calculated elastic constant, and the dynamic stability of the explosive is judged by the calculated phonon band structure in the phonon structure, then it means that the simulation setting is correct and you can continue to the next step of calculation.

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