Multi-scale continuous calculation method for solving mesomechanics performance of energetic material

Abstract

The invention discloses a multi-scale continuous calculation method for solving the mesomechanics performance of an energetic material. The method comprises the following steps: respectively carryingout molecular dynamics simulation and coarse graining molecular dynamics simulation on an explosive crystal component and a polymer binder component in PBX; converting a real PBX structure into a random round particle digital model through an effective approximation method; connecting key parameters from microcosmic scale to mesoscopic scale; calculating the mechanical properties of particles PBXunder a mesoscopic scale, establishing a representative volume meta-model of PBX on the mesoscopic scale by adopting a material point method, researching the mechanical behaviors of PBX under uniaxialcompression to obtain the elasticity modulus and state equation parameters of PBX, and inputting the elasticity modulus and state equation parameters into a continuum of a macroscopic scale as parameters for calculation. According to the invention, a composite energetic material cross-scale continuous calculation method completely based on theoretical calculation is realized from microcosmic scale to microcosmic scale and from single component to compound, and the method has important guiding significance for safety design of explosives.

Description

technical field [0001] The invention belongs to the fields of energetic materials and computer simulations, and in particular relates to a simulation method for micro-meso-level multi-scale continuous calculation for solving the mesoscopic mechanical properties of energetic materials. Background technique [0002] With the development of computer technology and simulation methods, theoretical simulation has become an important means to understand the properties of materials. Due to the differences in the structure and properties of materials at different scales, there are corresponding material calculation methods for research objects with different time and space scale characteristics. However, these single-scale simulation methods have shortcomings when simulating materials with cross-scale properties. For example, microscopic simulation methods can well describe the atomic or molecular properties of materials, but cannot accurately solve the macroscopic properties of cont...

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Problems solved by technology

However, these single-scale simulation methods have shortcomings when simulating materials with cross-scale properties. For example, microscopic simulation methods can well describe the atomic or molecular properties of materials, but cannot accurately solve the macroscopic properties of continuum materials; The simulation method algorithm and software are relatively perfect, and the solution process is simple and convenient, but the accuracy of the results depends largely on the size of the grid division, and it cannot reflect the interaction of the material interface

[0004] In terms of research methods, most of the previous research on composite materials was carried out on a single time and space scale, which has limitations in ensuring both computational efficiency and simulation accuracy; Mesoscale simulation is still rare, and for heterogeneous composite materials, the internal boundary effect caused by the microstructure causes the difference between its properties and the properties of a single component, and the internal boundary effect is reflected in the mesoscale It is closely related to the particle characteristics and particle size distribution of each component in the composite material. The mechanical properties, thermodynamic properties and chemical properties of the composite material are directly related to the physical and chemical processes at the mesoscopic scale. [4,5] , therefore, studying the structure and properties of the complex at the mesoscale is of great significance for understanding its macroscopic properties

[0005] Through the analysis of domestic and foreign literature, it is found that among the current multi-scale simulation methods, the mesoscale simulation of the interface properties between different components of energetic composite materials is still rare, and there are patents [6] A multi-scale calculation method for the equivalent thermal conductivity coefficient of complex composite material structures is proposed. The patent establishes a micro-micro-macro three-scale model to solve the equivalent performance of the material, but the patent establishes the composite material on the micro scale. The unit cell model does not involve the interfacial interaction between the components of the composite material, so this model is not suitable for composites with large differences in the properties of the components

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