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

ABSTRACT: 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 structure at the molecular level is poor. In this work, with the constructed order parameters (OPs) and K-means clustering algorithm, the potential of mean force (PMF) along the minimum free-energy path connecting β-HMX and δ-HMX was calculated by the finite temperature string method in the collective variables (SMCV), the free-energy profile and nucleation kinetics were obtained by Markovian milestoning with Voronoi tessellations, and the temperature effect on nucleation was also cla

SUBMITTER: Jia X 

PROVIDER: S-EPMC11510520 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature