A method for designing explosive molecules that coordinates the energy and stability relationship of single-molecule and supramolecular explosives.

Abstract

This invention discloses a method for designing explosive molecules that coordinates the energy and stability relationship of single-molecule and supramolecular explosives. By optimizing relevant parameters through the Lagrange multiplier method, explosive molecules that meet set indicators can be designed. By designing supramolecular structures from high-energy and low-sensitivity explosives, explosives that meet set indicators can also be obtained. The method of this invention can design the composition and structure of explosives at the molecular and supramolecular levels, realize the control of the relationship between explosive energy and stability, and obtain explosive molecules or supramolecular structures that meet the desired indicators of detonation velocity, sensitivity, and density.

Description

Technical Field

[0001] This invention relates to the field of high-energy explosives technology, and in particular to a method for designing explosive molecules that coordinates the relationship between energy and stability in single-molecule and supramolecular explosives. Background Technology

[0002] The synthesis, purification, yield, cost, and safety of single-molecule explosives face stringent requirements, with bottlenecks encountered in both energy and stability. Supramolecular formation offers a novel approach to explosive synthesis, offering a greater potential for balancing energy and stability compared to elemental explosives. Furthermore, the methods and techniques for supramolecular formation are continuously evolving. For instance, the formation of a eutectic (supramolecular) between high-energy hexanitrohexaazaisowrutzane (CL-20) and MTNP through weak intermolecular interactions improves their overall performance, achieving detonation velocities ≥9000 m / s and densities ≥1.9 g / cm³. 3 Sensitivity h 50 The desired target is ≥60cm; however, there are several problems in the current assembly of explosive supramolecular components: first, the design is mainly based on experience, and there is a lack of corresponding theoretical methods to coordinate the energy and stability of explosives; second, there is a lack of theoretical methods to guide the formation of explosive supramolecular components. Summary of the Invention

[0003] The purpose of this invention is to provide a method for designing explosive molecules that coordinates the energy and stability relationship between single-molecule and supramolecular explosives in order to solve the aforementioned problems. This invention, through optimization and coordination using the Lagrange multiplier method, can achieve the desired energy and stability (detonation velocity ≥ 9000 m / s, density ≥ 1.9 g / cm³). 3 Sensitivity h 50 The parameter range is ≥60cm. This is achieved through explosive molecular design and supramolecular design.

[0004] The Lagrange multiplier method is a method for finding the extrema of a multivariate function using its extreme points. The energy function D(ν, ρ) and stability function S(ν, ρ) of an explosive are contradictory yet interconnected, with the independent variables, electrostatic equilibrium parameters ν and density ρ, intrinsically related to both. By establishing a suitable Lagrange function that includes both the energy and stability functions, and finding the extreme values ​​of ν and ρ respectively, the optimized parameters can be obtained. Based on these optimized parameters, single-molecule or supramolecular designs of the explosive can be performed to obtain single-molecule or supramolecular explosives that meet the specified requirements.

[0005] The present invention achieves the above objectives through the following technical solutions:

[0006] A method for designing explosive molecules that coordinates the relationship between energy and stability in single-molecule and supramolecular explosives, comprising the following steps:

[0007] Step 1: Through optimization and coordination using the Lagrange multiplier method, the desired energy and stability parameter ranges can be obtained, namely, detonation velocity ≥ 9000 m / s and density ≥ 1.9 g / cm³. 3 Sensitivity h 50 ≥60cm;

[0008] Step 2, construct the Lagrange function:

[0009] L(v,ρ,λ,μ)=D(v,ρ)+λ{S(v,ρ)-60}+μ{ρ(v)-1.90} (1)

[0010] Or L(ν,ρ,λ,μ)=S(ν,ρ)+λ{D(ν,ρ)-9000}+μ{ρ(ν)-1.90} (2)

[0011] The "60" in the equation refers to h 50 ≥60cm; "1.90" refers to a density ≥1.90g / cm³. 3 "9000" refers to a detonation velocity ≥ 9000 m / s; L, ν, ρ, λ, μ, D, and S are the Lagrange multiplier function, electrostatic equilibrium parameter, density, Lagrange multiplier, detonation velocity, energy function, and stability function, respectively.

[0012] Step 3, based on electrostatic potential Calculate electrostatic equilibrium parameters in The total deviation, its variability and magnitude of change in the electrostatic potential of the reactant molecular surface, is defined as:

[0013]

[0014] In the formula, and These represent the positive and negative standard deviations of the molecular electrostatic potential, respectively; V + (r i ) and V - (r j ) are respectively r i and r j The positive and negative electrostatic potentials at the location; v∈(0,0.25], when ν = 0.25; the electrostatic balance parameter reflects the uniformity of charge distribution in explosive molecules. The closer ν is to 0.25, the higher the uniformity of charge distribution. Figure 3 ).

[0015] Step 4: Calculate the detonation velocity using the Kamlet-Jacobs formula and the density using the Rice formula.

[0016]

[0017]

[0018] Step 5: Take the partial derivatives of the Lagrange multiplier function with respect to the electrostatic equilibrium parameters, density, and Lagrange multiplier factor:

[0019]

[0020] Solve equation (6) to obtain the range of optimal parameters:

[0021]

[0022] Step 6: Calculate the detonation velocity and density according to equations (4) and (5), and calculate the electrostatic balance parameters according to equation (3). If the detonation velocity is ≥9000m / s and the density is ≥1.9g / cm³, then... 3 The electrostatic equilibrium parameter ν of the explosive molecule is within the range [0.1, 0.13], meaning that the designed explosive molecule meets the set target.

[0023] If high-energy explosives are required (such as CL-20, with a detonation velocity of ~9500m / s and a density of ~2.01g / cm³), 3 Molecularly assembled molecules (ν = 0.0550) and aromatic energetic molecules (with larger ν values) form supramolecular structures, achieving relevant parameters (detonation velocity ≥ 9100 m / s and density ≥ 1.90 g / cm³ optimized by the Lagrange multiplier method). 3 If the similarity (ν≥0.10) is between 0.6 and 1.0, then this supramolecular (generally a two- or three-component system with ratios of 1:1, 1:2, 2:1, and 1:1:1, etc.) is likely the desired one. Whether the two components can be assembled into a supramolecular depends on whether they meet the similarity requirement between 0.6 and 1.0. When the similarity of the designed explosive molecules is between 0.6 and 1.0, they can be used to assemble explosive supramoleculars.

[0024] A further approach involves calculating the similarity of the components of the pre-formed supramolecular structure:

[0025] The similarity expression is:

[0026]

[0027] Among them, f sim A s S a MPI, α, νσ tot 2 A s ∏ represents the similarity, molecular surface area, molecular local softness, molecular polarity index, molecular polarizability, and electrostatic potential parameter statistics, respectively.

[0028] Whether the two can be assembled into a supramolecular depends on whether they meet the similarity requirement between 0.6 and 1.0. The theoretical detonation velocity of the supramolecular explosive is calculated using the nitrogen equivalent method, and the density is calculated according to equation (5).

[0029]

[0030] The system that satisfies the requirements of equation (7) is the target supramolecular system.

[0031] The beneficial effects of this invention are as follows:

[0032] This invention provides a method for designing explosive molecules that coordinates the energy and stability relationship of single-molecule and supramolecular explosives. By optimizing relevant parameters using the Lagrange multiplier method, explosive molecules that meet set targets can be designed. Alternatively, by designing supramolecular structures from high-energy and low-sensitivity explosives, explosives that meet set targets can also be obtained. The method of this invention can design the composition and structure of explosives at both the molecular and supramolecular levels, thereby controlling the relationship between explosive energy and stability and obtaining explosive molecules or supramolecular structures that meet desired targets for detonation velocity, sensitivity, and density. Attached Figure Description

[0033] To more clearly illustrate the technical solutions in the embodiments of the present invention, the accompanying drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0034] Figure 1 This is a diagram illustrating the high-energy molecule design process of the present invention.

[0035] Figure 2 This is a schematic diagram of the CL-20 / MTNP supramolecular assembly system of the present invention.

[0036] Figure 3 These are the electrostatic equilibrium parameters for different high-energy molecules in this invention. Detailed Implementation

[0037] To make the objectives, technical solutions, and advantages of this invention clearer, the technical solutions of this invention will be described in detail below. Obviously, the described embodiments are merely some embodiments of this invention, and not all embodiments. Based on the embodiments of this invention, all other implementation methods obtained by those skilled in the art without creative effort are within the scope of protection of this invention.

[0038] In any embodiment, such as Figure 1As shown, the present invention provides a method for designing explosive molecules that coordinates the relationship between energy and stability in single-molecule and supramolecular explosives, comprising:

[0039] For example, in the existing high-energy molecule CL-20 ( Figure 1 Based on the left), cage-like isomers were obtained through molecular isomerization design. Figure 1 (middle) and benzene ring skeleton isomers ( Figure 1 (Right), calculate the theoretical detonation velocity, density, and electrostatic equilibrium parameters according to formulas (4), (5), and (3), respectively. Figure 1 The molecules on the right basically satisfy equation (7), and may be explosive molecules that can satisfy the target.

[0040]

[0041] In one specific embodiment, such as Figure 1-2 As shown, the present invention provides a method for designing explosive molecules that coordinates the relationship between energy and stability in single-molecule and supramolecular explosives, comprising the following steps:

[0042] With high-energy CL-20 molecules ( Figure 1 Based on the left), other stable molecules are sought to form supramolecular structures with it. The relationship between CL-20 and other molecules is calculated according to equation (8). The similarity was calculated to be 0.7390, which is between 0.6 and 1.0. The supramolecular structure of CL-20 / MTNP was optimized, and its density was calculated according to equation (5), which was 1.951 g / cm³. 3 ≥1.900g / cm 3 The detonation velocity of the CL-20 / MTNP supramolecular explosive was calculated according to equation (9), and the result was 9410.5 m / s ≥ 9000 m / s. The electrostatic balance parameter was calculated according to equation (5), and the result was 0.1018, which is in the range [0.1, 0.13], satisfying the requirements of the Lagrange optimization result (7), and it is possible that it is a supramolecular explosive that meets the set requirements.

[0043] Experimental results show that CL-20 / MTNP supramolecular explosive ( Figure 2 The performance meets the set specifications (detonation velocity 9350.6m / s ≥ 9000m / s 1.900g / cm³). 3 Density 1.947 g / cm³ 3 ≥1.900g / cm 3 Sensitivity h 50 =65cm≥60cm), which meets the design requirements.

[0044] The above description is merely a specific embodiment of the present invention, but the scope of protection of the present invention is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the technical scope disclosed in the present invention should be included within the scope of protection of the present invention. Therefore, the scope of protection of the present invention should be determined by the scope of the claims. It should also be noted that the various specific technical features described in the above embodiments can be combined in any suitable manner without contradiction. To avoid unnecessary repetition, the present invention will not describe the various possible combinations separately. Furthermore, various different embodiments of the present invention can also be arbitrarily combined, as long as they do not violate the spirit of the present invention, they should also be considered as the content disclosed in the present invention.

Claims

1. A method for designing explosive molecules that coordinates the relationship between energy and stability in single-molecule and supramolecular explosives, characterized in that, Includes the following steps: Step 1: Set the energy and stability parameter ranges, i.e., detonation velocity ≥ 9000 m / s and density ≥ 1.9 g / cm³. 3 Sensitivity h 50 ≥60cm; Step 2, construct the Lagrange function: L(ν,ρ,λ,μ)=D(ν,ρ)+λ{S(ν,ρ)-60}+μ{ρ(ν)-1.90} (1) Or L(ν,ρ,λ,μ)=S(ν,ρ)+λ{D(ν,ρ)-9000}+μ{ρ(ν)-1.90} (2) The "60" in the equation refers to h 50 ≥60cm; "1.90" refers to a density ≥1.90g / cm³. 3 "9000" refers to a detonation velocity ≥ 9000 m / s; L, ν, ρ, λ, μ, D, and S represent the Lagrange multiplier function, electrostatic equilibrium parameter, density, Lagrange multiplier, detonation velocity, energy function, and stability function, respectively. Step 3, based on electrostatic potential Calculate electrostatic equilibrium parameters in The total deviation, its variability and magnitude of change in the electrostatic potential of the reactant molecular surface, is defined as: In the formula, and These represent the positive and negative standard deviations of the molecular electrostatic potential, respectively; V + (r i ) and V - (r j ) are respectively r i and r j The positive and negative electrostatic potentials at the point; ν∈(0,0.25], when ν = 0.25; Step 4: Calculate the detonation velocity using the Kamlet-Jacobs formula and the density using the Rice formula. Step 5: Take the partial derivatives of the Lagrange multiplier function with respect to the electrostatic equilibrium parameters, density, and Lagrange multiplier factor: Solve equation (6) to obtain the range of optimal parameters: Step 6: Calculate the detonation velocity and density according to equations (4) and (5), and calculate the electrostatic balance parameters according to equation (3). If the detonation velocity is ≥9000m / s and the density is ≥1.9g / cm³, then... 3 The electrostatic equilibrium parameter v of the explosive molecule is within the range [0.1, 0.13], meaning that the designed explosive molecule meets the set target.

2. The explosive molecule design method for coordinating the energy and stability relationship of single-molecule and supramolecular explosives as described in claim 1, characterized in that, When the similarity of the designed explosive molecules is between 0.6 and 1.0, they can be used to assemble explosive supramolecular molecules.

3. The explosive molecule design method for coordinating the energy and stability relationship of single-molecule and supramolecular explosives as described in claim 2, characterized in that, Calculate the similarity of the components of the preformed supramolecular structure: The similarity expression is: Among them, f sim A s S a MPI, a, νσ tot 2 A s Π represents the similarity, molecular surface area, molecular local softness, molecular polarity index, molecular polarizability, and electrostatic potential parameter statistics, respectively.

4. The explosive molecule design method for coordinating the energy and stability relationship of single-molecule and supramolecular explosives as described in claim 3, characterized in that, The theoretical detonation velocity of supramolecular explosives was calculated using the nitrogen equivalent method, and the density was calculated according to equation (5). The system that satisfies the requirements of equation (7) is the target supramolecular system.

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