放热反应
化学反应
材料科学
中尺度气象学
化学能
休克(循环)
化学过程
多尺度建模
反应速率
化学动力学
热力学
化学工程
化学
动力学
物理
内科学
地质学
工程类
医学
计算化学
催化作用
量子力学
生物化学
气候学
作者
Lele Qiao,X. F. Zhang,Yong He,X. N. Zhao,Zhongwei Guan
摘要
Multifunctional energetic structural materials (MESMs) are usually granular mixtures, which release energy due to exothermic chemical reaction initiated under shock loading conditions. The mesostructure, in terms of the size, shape, and distribution of granular mixture, plays a significant role in chemical reaction and the energy release characteristics of MESMs. However, it is difficult to model such a complex process involving thermal-mechanical-chemical responses, especially the effects of the initial mesostructures. In this paper, a multiscale modelling approach is proposed to simulate the chemical reaction of MESMs under a shock compression. The thermal-mechanical response of MESMs is first obtained from mesoscale simulations. Then, the macroscale thermochemical model for a shock-induced chemical reaction is given, in which the extent of reaction is considered. Finally, the spatial profiles of temperature and pressure from the mesoscale heterogeneous simulation are homogenized into cells as an initial state for chemical reaction and further combined with the thermochemical model in macroscale. Hence this provides insight into thermal-mechanical-chemical responses based on the initial mesostructures. Aluminum/Tungsten/Polytetrafluoroethylene granular mixture is selected to demonstrate the method and the effects of volume fraction and impact velocity on the shock-induced chemical reaction. The multiscale approach developed, which combines the mesoscale simulation and macroscale thermochemical modelling, can be used to predict the shock-induced chemical reaction of MESMs with different mesoscale characteristics over a wide range of impact velocities.
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