Abstract
The attachment energy (AE) model is adopted to research the influence of dimethyl sulfoxide (DMSO) and temperature on the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7). FOX-7 crystal habits in DMSO at different temperatures simulated by the AE model have apparently changed compared with the vacuum morphology, indicating that the solvent and temperature can affect FOX-7 morphology. Moreover, the influence of model dimension on the attachment energy has been studied, and a reasonable model size is obtained based on the model dimension study results. Besides, the radial distribution function analysis shows that the solvent molecules adsorb on the FOX-7 surfaces mainly via the solvent–crystal interface interactions of van der Waals forces (vdW) and Coulomb interactions. The analysis of diffusion coefficient of DMSO molecules on the crystal growth surfaces shows that the growth habit is also influenced by the diffusion capacity of DMSO molecules. These simulation results of this study can provide some guidance for the crystallization process of FOX-7.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
