A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field

Finite temperature string by K-means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20

“…At 300 K the average size of the β-CL-20 critical nucleus is estimated to be about 6.0 nm, which is comparable to the size of most stable molecular clusters. This enlightens us that the formation of the critical nucleation of β-CL-20 may be closely related to the cooperativity effect stemming from the noncovalent interactions in the molecular cluster, 102 as has been confirmed by our recent investigation 103 for TNT, a far simpler and smaller explosive molecule in comparison with CL-20. 11 Unfortunately, for a CL-20 molecular cluster containing 20∼30 molecules, the calculation of the high-level intermolecular interactions with the polarization and dispersion basis set is beyond our capacity with our current computing resources.…”

Predicting Melt Curves of Energetic Materials Using Molecular Models

“…Experimental determination of solid-liquid coexistence can be challenging for a variety of reasons, which include overheating, chemical reactivity, sample purity, as well as difficulties associated with generating high pressure environments. By explicitly defining the crystalline structure and omitting reactive pathways, molecular modeling can overcome several of the obstacles encountered experimentally and has been used to determine the melting behavior for a variety of energetic materials [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. However, determining the solidliquid coexistence of a material using particle-based modeling itself can be challenging due to the supercooled and superheated metastable states encountered on the time and length scales that are typically accessible [21].…”