A multiscale AIMD-RMD framework was developed to study how molecular vacancies affect the decomposition and shock response of RDX. (IMAGE)

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A multiscale AIMD-RMD framework was developed to study how molecular vacancies affect the decomposition and shock response of RDX.

Caption

A multiscale AIMD-RMD framework was developed to study how molecular vacancies affect the decomposition and shock response of RDX. Vacancies lower the activation energy from 51.14 to 47.23 kcal mol−1 and shorten the characteristic reaction time at 1100 K from 196 to 65 ns. Shock simulations show a dual mechanism: at 2.0-2.5 km s−1, hotspot growth is dominated by vacancies, while at 3.0-4.0 km s−1, shock compression and void-collapse P-V work dominate and mask vacancy effects. These results link defect chemistry with shock-induced hotspot evolution.

Credit

Ji-yuan Wei, Ying-ying Wu, Yi-feng Dong, Zhao-yue Chen, Wei-jie Li and Ying Li

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