Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50
CrystEngComm2020Vol. 22(15), pp. 2593–2600
Citations Over TimeTop 10% of 2020 papers
Abstract
The influence of twinned crystals on the performance of TKX-50 is investigated using normal TKX-50 and twinned TKX-50 supercells. ReaxFF-lg reactive molecular dynamics simulations are performed to study thermal decomposition and oxidation.
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