Prediction of morphology of CL-20/TFAZ cocrystal crystals in binary solvents based on modified attachment energy model

Mao, Jian-sen; Wang, Bao-guo; He, Jian-chen; Yang, Can-shu; Fu, Jian-bo; Chen, Ya-fang

doi:10.1016/j.jcrysgro.2024.127718

Cited by 2 publications

(1 citation statement)

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“…The model was used to predict the effect of solvents on the morphology of octohydro-1,3,5,7-tetranitro-1,3,5,7-tetrazepine (HMX). Mao et al [35] distinguished the different application scenarios of the AE and MAE models, and used the AE model to predict the crystal morphology of CL-20/TFAZ cocrystal in a vacuum. The crystal morphology of CL-20/TFAZ cocrystal in isopropyl alcohol (IPA)/acetone (AC), IPA/dimethyl sulfoxide (DMSO), IPA/ethyl acetate (EA), and IPA/water (H 2 O) were predicted by the MAE model and the molecular dynamics (MD) method.…”

Section: Ae and Mae Modelmentioning

confidence: 99%

Crystal Morphology Prediction Models and Regulating Methods

Gao,

Song,

Yang

et al. 2024

Crystals

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Growing high-quality crystals with ideal properties is of great importance. The morphology of crystal is one key factor reflecting product quality, as it can affect the performance of products and downstream operations. In this work, the current state of crystal morphology modification is reviewed from different perspectives. First, the most widely used crystal growth models are discussed. Then, a variety of crystal morphology control methods, which include adjustment of crystallization operation parameters, addition of foreign molecules, change of different solvents, membrane assistance, the addition of external physical fields and the use of ball milling are summarized. As for applications, the control of crystal morphology has application potential in pharmaceutical and material fields, for example, energetic materials and semiconductor materials. Finally, the future development direction of crystal morphology regulation is discussed.

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Section: Ae and Mae Modelmentioning

confidence: 99%