Theoretical Investigation into Polymorphic Transformation between β-HMX and δ-HMX by Finite Temperature String

Polymorphic transformation is important in chemical industries, in particular, in those involving explosive molecular crystals. However, due to simulating challenges in the rare event method and collective variables, understanding the transformation mechanism of molecular crystals with a complex str...

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Hlavní autoři:	Xiumei Jia, Zhendong Xin, Yizheng Fu, Hongji Duan
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2024-10-01
Edice:	Molecules
Témata:	polymorphic transformation between β-HMX and δ-HMX molecular crystal finite temperature string order parameters temperature effect on nucleation Markovian milestoning with Voronoi tessellations
On-line přístup:	https://www.mdpi.com/1420-3049/29/20/4819
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