Deciphering Solvent Effect on Crystal Growth of Energetic Materials for Accurate Morphology Prediction
Yingzhe Liu, Tao Yu, Weipeng Lai, Yiding Ma, Yilin Cao, Ning Liu, Zhongxue Ge, Fengqi Zhao
Abstract
A new strategy for the accurate morphology prediction of energetic material crystals was proposed in the theoretical framework of the attachment energy model; namely, the “averaged” attachment energies are replaced by the binding energies at the adsorption sites that were found by computational simulations to be the crucial factor to determine the crystal growth rate.
Topics & Concepts
Morphology (biology)SolventCrystal growthMaterials scienceCrystal (programming language)CrystallographyNanotechnologyChemistryChemical engineeringChemical physicsOrganic chemistryComputer scienceGeologyEngineeringProgramming languagePaleontologyCrystallization and Solubility StudiesCrystallography and molecular interactionsThermal and Kinetic Analysis