Composite solid propellant multi-scale mechanical behavior simulation and optimization method based on data driving

Abstract

The invention relates to a data-driven multi-scale mechanical behavior simulation and optimization method for a composite solid propellant, which comprises the following steps: collecting experimental data of the propellant, simulating intermolecular interaction under a micro-scale by using a molecular dynamics method, establishing a micro-scale model in combination with a micro-mechanical damage and evolution mechanism, and optimizing the multi-scale mechanical behavior of the composite solid propellant. And constructing a damage-based macroscopic viscoelastic mechanical constitutive model, and coupling a microcosmic scale model, a meso-scale model and a macroscopic scale model to realize simulation of multi-scale mechanical behaviors of the composite solid propellant.

Description

Technical Field

[0001] The present invention belongs to the technical field of solid propellants, and particularly focuses on the research method of multi-scale mechanical behavior of composite solid propellants. Background Art

[0002] As a high-energy material, composite solid propellants are widely used in aerospace fields such as rockets and missiles. The method proposed by the present invention aims at the microscopic structure, mesoscopic damage mechanism and macroscopic mechanical properties of composite solid propellants, and through multi-scale analysis techniques, realizes a comprehensive understanding and accurate prediction of the mechanical behavior of the propellants. This is of great significance for the design, performance optimization, safety assessment of the propellants and improving the reliability of their engineering applications.

[0003] The research and development of composite solid propellants is a multi-disciplinary field, involving multiple disciplines such as chemistry, materials science, and mechanics. In the design process of the propellants, researchers need to comprehensively consider factors such as the interaction of each component, preparation process, storage conditions, and use environment. The interaction of these factors at the microscopic, mesoscopic and macroscopic scales determines the final performance of the propellants. Traditional research methods often rely on the trial-and-error method, that is, continuously optimizing the propellant formula and preparation process through experiments. This method is not only time-consuming and laborious, but also difficult to cover all possible application scenarios. In addition, due to the limitations of experimental conditions, it is difficult to achieve real-time monitoring of the internal microscopic structure and damage evolution process of the propellants, which limits our understanding of the internal mechanism of the mechanical behavior of the propellants. With the rapid development of computer technology, the data-driven method based on computational simulation provides a new approach for propellant research. This method can simulate the behavior of propellants at different scales by establishing mathematical models and computational algorithms, providing theoretical guidance and data support for experimental research. Through the data-driven method, researchers can quickly evaluate the performance of propellant formulas on the computer and predict their behavior under specific conditions, thus greatly shortening the R & D cycle and reducing the R & D cost. In today's increasingly competitive market, the application of the data-driven method will bring significant advantages to enterprises. It can not only help enterprises quickly respond to market changes, but also optimize product design through scientific methods, improving the reliability and performance of products. This is of great significance for enhancing the core competitiveness of enterprises and occupying a favorable position in the global market. In summary, the research on the multi-scale mechanical behavior of composite solid propellants is a complex and challenging topic. The limitations of traditional research methods have prompted researchers to seek new research approaches. The data-driven research method, with its advantages of high efficiency, low cost, and ability to deeply reveal the internal mechanism, has become an important development direction for propellant research. The proposal of the present invention is not only to solve the current problems in solid propellant research, but also to promote the technological progress and sustainable development of the entire industry, providing strong technical support for the development of rocket weapon systems. Summary of the Invention

[0004] The present invention aims to solve the problems of the above prior art. A data-driven simulation and optimization method for multi-scale mechanical behavior of composite solid propellants is proposed. The technical solution of the present invention is as follows:

[0005] A data-driven simulation and optimization method for multi-scale mechanical behavior of composite solid propellants, which includes the following steps: collecting experimental data of propellants, simulating intermolecular interactions at the microscale using molecular dynamics methods, establishing a mesoscale model by combining mesoscopic mechanics damage and evolution mechanisms, constructing a macroscopic visco-hyperelastic constitutive model based on damage, and coupling the microscale, mesoscale, and macroscopic scale models to achieve the simulation of multi-scale mechanical behavior of composite solid propellants.

[0006] Furthermore, the intermolecular interactions simulated at the microscale include, but are not limited to, intermolecular bonding, interfacial interactions, and molecular deformation, and the formulation of composite solid propellants is optimized by the obtained micro-mechanical parameters.

[0007] Furthermore, the establishment of the mesoscale model fully considers the damage evolution of the internal structure of the propellant, including phenomena such as inter-particle wear, crack propagation, and interfacial debonding, etc., to improve the accuracy of the simulation.

[0008] Furthermore, the macroscopic scale model is based on the viscoelastic properties and damage effects of composite solid propellants, and can predict the macroscopic mechanical response of the propellant under actual use conditions.

[0009] Furthermore, the coupling model realizes the coherence from atomic forces to the prediction of the overall performance of the propellant by precisely matching the micro-mechanical parameters with the mesoscopic and macroscopic models.

[0010] Furthermore, it also includes optimizing the micro-mechanical parameters by adjusting the components and contents of the propellant to improve the mechanical properties such as the tensile strength, compressive strength, and fracture toughness of the propellant.

[0011] The advantages and beneficial effects of the present invention are as follows:

[0012] The core advantage of the present invention lies in its innovative combination of data-driven methods and multi-scale mechanical models. This technological breakthrough enables us to comprehensively analyze the mechanical behavior of composite solid propellants from the microscale to the macroscale. This multi-scale analysis strategy not only deepens our understanding of the performance of propellants, but also provides a solid scientific basis for performance optimization. By precisely adjusting the components and contents of the propellant, the present invention can significantly improve the mechanical properties of the propellant while meeting diverse actual application requirements, which not only enhances the material performance but also its adaptability in different environments.

[0013] Secondly, the high simulation accuracy and computational efficiency of the present invention are another major highlight. By utilizing advanced simulation technologies and algorithms, the present invention can process a large amount of data quickly and accurately, providing precise performance predictions, which directly leads to a shortened R & D cycle and a significant reduction in costs. The improvement in computational efficiency means that researchers can complete complex simulation analyses in a shorter time, which is of great significance for accelerating the R & D process of propellants and reducing experimental costs.

[0014] Finally, the application of the present invention is not limited to improving performance. Its contributions to sustainability and safety are also remarkable. The optimized design brings about more environmentally friendly material usage and a safer application environment. In addition, the technology of the present invention has a wide range of interdisciplinary influences. Its multi-scale mechanical model and data analysis method can provide new research paths for multiple fields such as materials science and chemical engineering. This not only promotes technological innovation in the propellant industry but also provides a powerful tool for scientific researchers in related fields, helping to shorten the R & D cycle, improve R & D efficiency, and ultimately achieve a large-scale reduction in costs and efficient iteration of products. BRIEF DESCRIPTION OF THE DRAWINGS

[0015] Figure 1 is a flowchart of a data-driven multi-scale mechanical behavior simulation and optimization method for composite solid propellants provided by the preferred embodiment of the present invention. DETAILED DESCRIPTION OF THE EMBODIMENTS

[0016] The technical solutions in the embodiments of the present invention will be clearly and detailedly described below with reference to the accompanying drawings in the embodiments of the present invention. The described embodiments are only a part of the embodiments of the present invention.

[0017] The technical solution of the present invention to solve the above technical problems is:

[0018] As Figure 1 shown, a data-driven multi-scale mechanical behavior simulation method for composite solid propellants includes the following steps:

[0019] (1)Collect experimental data of composite solid propellants, including mechanical properties, microstructures, component contents, etc.; In the initial stage of conducting research on the multi-scale mechanical behavior simulation of composite solid propellants based on data-driven methods, we first focus on collecting a comprehensive set of experimental data that covers multiple aspects such as the mechanical properties, microstructures, and component contents of the propellants. The mechanical property data is obtained through precise mechanical tests, including but not limited to key indicators such as tensile strength, elastic modulus, and fracture toughness. These data serve as the basis for evaluating the response characteristics of the propellants under stress. Meanwhile, by using advanced analytical techniques such as scanning electron microscopy, transmission electron microscopy, and X-ray diffraction, we collect the microstructure data of the propellants, which reveals the morphology, size, distribution, and interfacial characteristics of the internal particles of the propellants and is crucial for understanding the internal damage evolution and mechanical behavior. In addition, the component content data is obtained through chemical analysis methods, involving the proportion and distribution of components such as oxidizers, metal fuels, and binders. The systematic collection of these experimental data provides a solid foundation for subsequent multi-scale simulations and modeling, ensuring the accuracy and reliability of the simulation work and is an indispensable step in this study.

[0020] (2)Simulate the intermolecular interactions at the microscale using molecular dynamics methods to obtain microscale mechanical parameters;

[0021] After completing the collection of experimental data of composite solid propellants, the method of the present invention enters the second step, that is, simulating the intermolecular interactions at the microscale using molecular dynamics methods. The core of this step lies in deeply exploring the intermolecular or atomic interaction forces in the propellants through computer simulation techniques, thereby obtaining key microscale mechanical parameters.

[0022] Molecular dynamics simulation is a computational method based on classical mechanics. It simulates the behavior of a system at the microscale by solving the molecular equations of motion. In this process, we focus on the potential energy function between molecules in the propellant, which describes the strength and characteristics of intermolecular interactions. Through simulation, we can obtain micromechanical parameters such as intermolecular distances, angles, bond energies, and interfacial energies, which are crucial for understanding the mechanical behavior of propellants at the microscale. Furthermore, molecular dynamics simulation provides information on molecular motion trajectories, allowing us to visually observe the dynamic response of molecules under load and the details of intermolecular interactions. This information helps to reveal the evolution of the propellant's internal structure and its damage and failure mechanisms under external forces. The micromechanical parameters obtained through molecular dynamics not only provide key input for subsequent micro- and macroscale modeling, but also provide in-depth theoretical guidance for propellant design and optimization. The successful implementation of this step marks the transition from experimental data to theoretical simulation, laying a solid foundation for the study of the multiscale mechanical behavior of propellants.

[0023] (3) Combined with the microscopic mechanical damage and evolution mechanism, a propellant mechanical model at the microscopic scale is established;

[0024] In the third step of our invention, we combined microscopic mechanical damage and evolution mechanisms to construct a mesoscale propellant mechanical model. This model fully utilizes the mechanical parameters obtained from microscale simulations and the mesostructural characteristics of the propellant. This model can describe in detail the internal damage behavior and evolution process of the propellant after being subjected to stress, such as inter-particle wear, crack propagation, and interface debonding, thereby helping us to gain a deeper understanding of how these mesoscale damage phenomena affect the macroscopic mechanical properties of the propellant. Through this model, we can predict the behavior of the propellant under different loading conditions, providing theoretical support for propellant design optimization and process improvement, while also providing valuable guidance for experimental research.

[0025] (4) Based on the damaged viscoelastic macroscopic mechanical constitutive model of propellants, a mechanical model at the macroscale is constructed; Based on the damaged viscoelastic macroscopic mechanical constitutive model of propellants, we constructed a mechanical model at the macroscale that can describe the mechanical behavior of propellants at the macroscale. This model comprehensively considers the viscoelastic properties and damage effects of the propellant and can simulate the viscous flow, elastic deformation, damage accumulation and performance degradation of the material during the stress process. Through this model, we can predict the macroscopic mechanical response of the propellant under real usage conditions, providing macroscopic theoretical support for the design optimization and performance evaluation of the propellant, thereby guiding its research and development and production while ensuring the reliability and safety of the propellant.

[0026] (5)Couple the mechanical models at the micro, meso, and macro scales to achieve the simulation of the multi-scale mechanical behavior of composite solid propellants. In a crucial step of the research, we are committed to coupling the mechanical models at the micro, meso, and macro scales to comprehensively simulate the multi-scale mechanical behavior of composite solid propellants. The realization of this process depends on a profound understanding of the relationships between the models at each scale and accurate mathematical descriptions. Through this cross-scale model coupling, we can simulate the mechanical behavior of the propellant from the molecular level to the overall structural level, ensuring the coherence and consistency from the interactions between atoms to the prediction of the macroscopic properties of the material. In this coupled model, the micro-scale model provides molecular dynamics information, the meso-scale model reveals the damage and evolution processes of the internal structure of the material, and the macro-scale model depicts the overall response of the material under external forces. The models at these three scales interact with and influence each other, jointly constituting a complex multi-scale mechanical behavior simulation system. This simulation method allows us to deeply explore the mechanical properties of composite solid propellants at different scales, including but not limited to stress distribution, strain development, damage initiation and propagation, and the final failure mode of the material. Through multi-scale simulation, we can more accurately predict the performance of the propellant in practical applications, providing strong theoretical support and computational tools for the design, optimization, and safety performance evaluation of the propellant. This breakthrough simulation framework not only enhances our understanding of the mechanical behavior of composite solid propellants but also opens up new possibilities for research and technological progress in related fields.

[0027] According to the above simulation method, the following optimization methods are further provided:

[0028] (1) Optimize the micro-mechanical parameters by adjusting the propellant components and contents to improve the mechanical properties of the propellant;

[0029] To improve the mechanical properties of composite solid propellants, this study first focuses on optimizing their micro-mechanical parameters by adjusting the specific components and contents of the propellants. The core of this strategy lies in that by precisely controlling the proportions and distributions of key components such as oxidizers, metal fuels, and binders in the propellants, the mechanical behavior of the propellants can be influenced at the molecular level. Micro-mechanical parameters, such as the bond energy, interfacial energy, and elastic constants between molecules, directly determine the response characteristics of the propellants when subjected to external forces. Through systematic experimental studies and theoretical calculations, we can determine which changes in components and contents will have a positive impact on the micro-mechanical parameters. For example, increasing the content of certain components may enhance the intermolecular interaction forces, thereby improving the tensile strength and fracture toughness of the propellants. At the same time, optimizing the distribution of components can improve the micro-structure of the propellants, reduce internal defects, and thus enhance their overall mechanical properties. In addition, through computational tools such as molecular dynamics simulations, we can predict the expected changes in micro-mechanical parameters before adjusting the components and contents, so as to guide experimental designs and improve the R & D efficiency. The application of this method not only helps us discover new high-performance propellant formulations but also provides a scientific basis for optimizing the performance of existing propellants. Ultimately, through this micro-level optimization, we can develop propellants with more excellent mechanical properties to meet the requirements of high-performance propellants for spacecraft power systems.

[0030] (2) Based on the simulation results, optimize the meso- and macro-mechanical models to improve the simulation accuracy and computational efficiency;

[0031] Based on the microscopic simulation results, we carried out a detailed optimization of the mesoscopic and macroscopic mechanical models. At the mesoscopic level, we updated the microscopic mechanical parameters in the model, such as intermolecular forces and interfacial properties, which enabled us to more accurately simulate the damage evolution and mechanical response within the propellant. The refinement of these parameters not only improved the accuracy of the model in describing the internal damage mechanisms of the material but also enhanced the understanding of the performance degradation of the propellant. At the macroscopic level, we utilized the information provided by the mesoscopic model to finely tune the macroscopic constitutive relations, ensuring the reliability of the model in predicting the overall mechanical behavior of the propellant. To improve the computational efficiency of the simulation, we adopted more advanced numerical algorithms and computational strategies. These optimization measures include, but are not limited to, improving the solver, reducing the number of iterations, and implementing parallel computing of the model. These changes not only significantly accelerated the simulation process but also substantially reduced the consumption of computational resources without sacrificing the simulation accuracy. Such optimization is crucial for the rapid design iteration and performance evaluation of the propellant, providing us with an efficient research tool to support the mechanical behavior analysis and performance optimization of the propellant at multiple scales. The expression of the damage-based visco-hyperelastic macroscopic mechanical constitutive model of the propellant is usually relatively complex, combining damage mechanics, viscoelastic theory, and hyperelastic (or elastoplastic) behavior. Such models aim to describe the nonlinear viscoelastic response of composite solid propellants when experiencing damage accumulation at the macroscopic scale.

[0032] (3) Combine the actual application requirements to optimize the multi-scale mechanical properties of the propellant and achieve the design of high-performance propellants.

[0033] To meet the requirements for high-performance propellants in practical applications, this study systematically optimized the multi-scale mechanical properties of propellants based on a multi-scale mechanical model. This process involved adjusting and optimizing the microscopic and macroscopic structures of the propellants in combination with their performance requirements in specific application scenarios, such as high-energy output, stability, safety, and environmental adaptability. At the microscopic scale, we optimized the intermolecular forces by adjusting the chemical composition and molecular structure of the propellants to enhance the mechanical strength and toughness of the materials. At the mesoscopic scale, we focused on the uniformity of the internal structure of the materials and defect control to reduce the occurrence of damage concentration and improve the overall performance of the materials. At the macroscopic scale, we emphasized optimizing the overall mechanical response of the propellants, such as tensile strength, compressive strength, and fatigue life. Through this multi-scale performance optimization, we were able to design propellants that not only meet specific application requirements but also have excellent mechanical properties. This design method not only considers the mechanical behavior of propellants at various scales but also takes into account the feasibility and cost-effectiveness of material preparation, providing a solid theoretical basis and practical design solutions for the practical application of propellants. Finally, through this multi-scale optimization design, we expect to develop a new generation of high-performance propellants to provide stronger power and higher safety guarantees for the power systems in the aerospace, military, and other fields.

[0034] The following will be described by way of specific examples, but the specific examples are only used to explain the claims of the present invention and do not limit the protection scope of the present invention.

[0035] Example 1: Optimization of Microscopic Mechanical Parameters of High-Performance Composite Solid Propellants

[0036] (1) Data collection: First, we collected microscopic structure data (such as particle size distribution), chemical component contents (such as the ratios of oxidizer, metal fuel, and binder), and mechanical property data (such as tensile strength, elastic modulus) of composite solid propellants with different formulations.

[0037] (2) Molecular dynamics simulation: Using the above data, we simulated the microscopic interactions of the propellants using the molecular dynamics software LAMMPS. By analyzing the intermolecular forces at different component contents, we found that appropriately increasing the binder content could significantly enhance the intermolecular bonding, thereby improving the tensile strength and toughness of the propellants.

[0038] (3) Parameter adjustment and optimization: Based on the simulation results, we adjusted the propellant formulation, increasing the binder content from 10% to 15%. Through further simulation verification, we observed that the microscopic mechanical parameters of the propellants were significantly optimized, with the tensile strength increased by approximately 20% and the toughness also enhanced.

[0039] (4) Experimental verification: The optimized formulation was prepared into a propellant sample for mechanical property testing. The results showed that the tensile strength of the propellant did achieve the expected improvement effect, which was consistent with the simulation results, verifying the effectiveness of our data-driven microscopic mechanical parameter optimization method.

[0040] Example 2: Simulation Analysis of Mesoscopic Damage and Evolution of Composite Solid Propellants

[0041] (1) Data collection: We collected mesoscopic damage data of the propellant under different loading conditions, including the initiation of cracks, propagation paths, and wear between particles.

[0042] (2) Mesoscopic model construction: Combining the collected damage data, we used ABAQUS software to establish a mechanical model that can describe the mesoscopic damage behavior of the propellant. This model considered the interface characteristics between particles and the matrix, the dynamic process of crack propagation, and the influence of damage on the overall performance.

[0043] (3) Model optimization and verification: By continuously adjusting the model parameters, we optimized the prediction accuracy of the model. We applied the optimized model to a set of propellant samples under specific loading conditions to simulate their mesoscopic damage process. The simulation results were highly consistent with the actual observed damage evolution path, demonstrating the effectiveness and accuracy of the model.

[0044] (4) Performance prediction: Using the optimized mesoscopic model, we predicted the damage behavior of a new propellant formulation under specific loads. The prediction results showed that the new formulation could effectively reduce the internal damage of the material and improve the reliability of the propellant. This prediction provided an important basis for the further design and optimization of the propellant.

[0045] Example 3: Prediction and Optimization of Macroscopic Mechanical Properties of Composite Solid Propellants

[0046] (1) Data collection: We collected a large amount of macroscopic mechanical property data of the propellant under different environmental conditions, including the effects of temperature and pressure changes on the tensile strength, compressive strength, and fatigue life of the propellant.

[0047] (2) Macroscopic model construction: Based on the damage-based visco-hyperelastic macroscopic mechanical constitutive model of the propellant, we used ANSYS software to construct a model that can predict the overall mechanical behavior of the propellant. This model comprehensively considered the temperature sensitivity, damage accumulation effect, and load history influence of the propellant.

[0048] (3) Model coupling and optimization: We input the parameters obtained at the micro and meso scales into the macro model, achieving the coupling of multi-scale models. By adjusting the model parameters, we optimized the prediction of the macro-mechanical properties of the propellant under complex loading conditions, making it more accurately reflect the actual application situation.

[0049] (4) Design iteration and application: Based on the optimized macro model, we designed a propellant formulation suitable for high-pressure and high-temperature environments. Through simulation and experimental verification, we found that the tensile strength of the propellant with this formulation increased by 30% and the fatigue life increased by 50% under extreme environments, which significantly improved the performance and reliability of the propellant in practical applications. This achievement provides high-performance propellant materials for high-demand spacecraft power systems such as rockets and missiles, promoting the development of aerospace technology.

[0050] The systems, devices, modules or units illustrated in the above embodiments can be specifically implemented by computer chips or entities, or by products with certain functions. A typical implementation device is a computer. Specifically, the computer can be, for example, a personal computer, a laptop computer, a cellular phone, a camera phone, a smart phone, a personal digital assistant, a media player, a navigation device, an email device, a game console, a tablet computer, a wearable device, or any combination of these devices.

[0051] It should also be noted that the term "including", "comprising" or any other variant thereof is intended to cover non-exclusive inclusion, so that a process, method, commodity or device including a series of elements not only includes those elements, but also includes other elements not explicitly listed, or further includes elements inherent to such process, method, commodity or device. Without more limitations, the element defined by the statement "including one..." does not exclude the existence of additional identical elements in the process, method, commodity or device including the said element.

[0052] The above embodiments should be understood as being only for illustrative purposes of the present invention and not for limiting the protection scope of the present invention. After reading the content recorded in the present invention, those skilled in the art can make various changes or modifications to the present invention, and these equivalent changes and modifications also fall within the scope defined by the claims of the present invention.

Claims

1. A data-driven simulation and optimization method for multi-scale mechanical behavior of composite solid propellants, characterized in that, Including the following steps: Collect experimental data of the propellant, simulate the intermolecular interactions at the microscale using molecular dynamics methods, establish a mesoscale model by combining mesomechanics damage and evolution mechanisms, construct a macroscopic viscohyperelastic constitutive model based on damage, and couple the microscale, mesoscale, and macroscopic models to achieve the simulation of the multi-scale mechanical behavior of composite solid propellants.

2. The method according to claim 1, wherein The intermolecular interactions simulated at the microscale include intermolecular bonding, interfacial interactions, and molecular deformation, and optimize the formulation of composite solid propellants through the obtained micro-mechanical parameters.

3. The method according to claim 1, characterized in that The establishment of the mesoscale model fully considers the damage evolution of the internal structure of the propellant, including phenomena such as particle wear, crack propagation, and interfacial debonding, etc., to improve the accuracy of the simulation.

4. The method according to claim 1, wherein The macroscopic scale model is based on the viscoelastic properties and damage effects of composite solid propellants and can predict the macroscopic mechanical responses of the propellants under actual use conditions.

5. The method according to claim 1, wherein The coupling model realizes the coherence from the atomic force to the prediction of the overall performance of the propellant by precisely matching the micro-mechanical parameters with the mesoscale and macroscopic models.

6. The method according to claim 1, wherein Further includes optimizing the micro-mechanical parameters by adjusting the components and contents of the propellant to improve the mechanical properties such as the tensile strength, compressive strength, and fracture toughness of the propellant.

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