{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T21:44:17Z","timestamp":1791582257086,"version":"4.3.4"},"reference-count":52,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2024,1,11]],"date-time":"2024-01-11T00:00:00Z","timestamp":1704931200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Shandong Provincial Key Research and Development Program","award":["2020CXGC010506"],"award-info":[{"award-number":["2020CXGC010506"]}]},{"name":"Shandong Provincial Key Research and Development Program","award":["2022CXPT046"],"award-info":[{"award-number":["2022CXPT046"]}]},{"name":"Shandong Provincial Key Research and Development Program (Competitive innovation platform)","award":["2020CXGC010506"],"award-info":[{"award-number":["2020CXGC010506"]}]},{"name":"Shandong Provincial Key Research and Development Program (Competitive innovation platform)","award":["2022CXPT046"],"award-info":[{"award-number":["2022CXPT046"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH2Cl2) solvent system and dichloromethane-n-hexane (CH2Cl2-C6H14) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug\u2019s physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH2Cl2 diffusion coefficient before and after the addition of C6H14 was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C6H14 could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.<\/jats:p>","DOI":"10.3390\/molecules29020367","type":"journal-article","created":{"date-parts":[[2024,1,11]],"date-time":"2024-01-11T05:24:12Z","timestamp":1704950652000},"page":"367","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms"],"prefix":"10.3390","volume":"29","author":[{"given":"Penghui","family":"Li","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guimin","family":"Zhang","sequence":"additional","affiliation":[{"name":"National Engineering and Technology Research Center of Chirality Pharmaceutical, Linyi 276006, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zongyi","family":"Zhou","sequence":"additional","affiliation":[{"name":"Lunan Pharmaceutical Group Co., Ltd., Linyi 273400, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying","family":"Sun","sequence":"additional","affiliation":[{"name":"Lunan Pharmaceutical Group Co., Ltd., Linyi 273400, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Wang","sequence":"additional","affiliation":[{"name":"Library of Linyi University, Linyi University, Linyi 276000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Yang","sequence":"additional","affiliation":[{"name":"National Engineering and Technology Research Center of Chirality Pharmaceutical, Linyi 276006, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaolai","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,1,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"101485","DOI":"10.1016\/j.jddst.2019.101485","article-title":"The use of cooling and anti-solvent precipitation technique to tailor dissolution and physicochemical properties of meloxicam for better performance","volume":"55","author":"Bolourchian","year":"2020","journal-title":"J. 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