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Thecrystal morphology of the energetic material cyclotrimethylenetrinitramine (also known as RDX) influenced by the solvent effectwas investigated via molecular dynamics simulation. The modified attachmentenergy (MAE) model was established by incorporating the growth parameter–solventterm. The adsorption interface models were used to study the adsorptioninteractions between solvent and RDX surfaces. The RDX crystal morphologygrown from the cyclohexanone (CYC) solvent as a case investigationwas calculated by the MAE model. The calculation results indicatedthat, due to the effect of CYC solvent, (210) and (111) faces hadthe greatest morphological importance on the final RDX crystal, whilethe morphological importance of (020), (002), and (200) faces werereduced. The predicted RDX morphology was in reasonable agreementwith the observed experiment result. [ABSTRACT FROM AUTHOR]