Longping Jiang, Mengmeng Wang, Wenqian Chen, Limin Zhou, Li Xu, Hamza Shehzad and Jinbo Ouyang*,
{"title":"通过实验和理论相结合的方法揭示溶剂对晶体形态的影响机制:以醋氯芬酸为例","authors":"Longping Jiang, Mengmeng Wang, Wenqian Chen, Limin Zhou, Li Xu, Hamza Shehzad and Jinbo Ouyang*, ","doi":"10.1021/acs.iecr.4c01283","DOIUrl":null,"url":null,"abstract":"<p >Aceclofenac (ACF) is a kind of antipyretic, analgesic, and antiarthritic drug, which is clinically suitable for the treatment of rheumatoid arthritis. However, the morphology of ACF produced in the crystallization process is easily regulated by different solvents, which has a significant effect on the powder properties of the ACF crystals. Therefore, the study of crystal habits is needed for producing ACF with a better performance. In this study, the effects of different solvents on the growth of the ACF crystal were studied by analyzing the morphology of ACF in various solvents and comprehensive simulation calculations. It was found that the ACF crystals in ethanol (EAL) and acetonitrile (ACE) were quadrangular in shape. In methyl acetate (MA), acetone (ACT), and <i>n</i>-propanol (NPL), the lateral aspect of the (101̅) facet is clearly prominent. More interestingly, pentagonal crystals are found only in methanol (MEL), and the (002) facet eventually disappears as they grow. Through molecular dynamics simulations, we have found that the attachment energy <i>E</i><sub>att</sub> of crystal facets, the Connolly surface coefficient <i>R</i>, and solvent effects <i>E</i><sub>s</sub> are the main factors influencing the growth of ACF crystals. The competitive adsorption of ACF and solvent molecules onto crystal facets accounts for morphology change during the growth process. By establishing a strong link between experimental observations and simulation results, this study favors the morphology control of the ACF crystal.</p>","PeriodicalId":39,"journal":{"name":"Industrial & Engineering Chemistry Research","volume":null,"pages":null},"PeriodicalIF":3.8000,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Uncovering the Influence Mechanism of Solvent on Crystal Morphology via a Combined Experimental and Theoretical Method: The Case of Aceclofenac\",\"authors\":\"Longping Jiang, Mengmeng Wang, Wenqian Chen, Limin Zhou, Li Xu, Hamza Shehzad and Jinbo Ouyang*, \",\"doi\":\"10.1021/acs.iecr.4c01283\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Aceclofenac (ACF) is a kind of antipyretic, analgesic, and antiarthritic drug, which is clinically suitable for the treatment of rheumatoid arthritis. However, the morphology of ACF produced in the crystallization process is easily regulated by different solvents, which has a significant effect on the powder properties of the ACF crystals. Therefore, the study of crystal habits is needed for producing ACF with a better performance. In this study, the effects of different solvents on the growth of the ACF crystal were studied by analyzing the morphology of ACF in various solvents and comprehensive simulation calculations. It was found that the ACF crystals in ethanol (EAL) and acetonitrile (ACE) were quadrangular in shape. In methyl acetate (MA), acetone (ACT), and <i>n</i>-propanol (NPL), the lateral aspect of the (101̅) facet is clearly prominent. More interestingly, pentagonal crystals are found only in methanol (MEL), and the (002) facet eventually disappears as they grow. Through molecular dynamics simulations, we have found that the attachment energy <i>E</i><sub>att</sub> of crystal facets, the Connolly surface coefficient <i>R</i>, and solvent effects <i>E</i><sub>s</sub> are the main factors influencing the growth of ACF crystals. The competitive adsorption of ACF and solvent molecules onto crystal facets accounts for morphology change during the growth process. By establishing a strong link between experimental observations and simulation results, this study favors the morphology control of the ACF crystal.</p>\",\"PeriodicalId\":39,\"journal\":{\"name\":\"Industrial & Engineering Chemistry Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2024-06-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Industrial & Engineering Chemistry Research\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.iecr.4c01283\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Industrial & Engineering Chemistry Research","FirstCategoryId":"5","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.iecr.4c01283","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
Uncovering the Influence Mechanism of Solvent on Crystal Morphology via a Combined Experimental and Theoretical Method: The Case of Aceclofenac
Aceclofenac (ACF) is a kind of antipyretic, analgesic, and antiarthritic drug, which is clinically suitable for the treatment of rheumatoid arthritis. However, the morphology of ACF produced in the crystallization process is easily regulated by different solvents, which has a significant effect on the powder properties of the ACF crystals. Therefore, the study of crystal habits is needed for producing ACF with a better performance. In this study, the effects of different solvents on the growth of the ACF crystal were studied by analyzing the morphology of ACF in various solvents and comprehensive simulation calculations. It was found that the ACF crystals in ethanol (EAL) and acetonitrile (ACE) were quadrangular in shape. In methyl acetate (MA), acetone (ACT), and n-propanol (NPL), the lateral aspect of the (101̅) facet is clearly prominent. More interestingly, pentagonal crystals are found only in methanol (MEL), and the (002) facet eventually disappears as they grow. Through molecular dynamics simulations, we have found that the attachment energy Eatt of crystal facets, the Connolly surface coefficient R, and solvent effects Es are the main factors influencing the growth of ACF crystals. The competitive adsorption of ACF and solvent molecules onto crystal facets accounts for morphology change during the growth process. By establishing a strong link between experimental observations and simulation results, this study favors the morphology control of the ACF crystal.
期刊介绍:
ndustrial & Engineering Chemistry, with variations in title and format, has been published since 1909 by the American Chemical Society. Industrial & Engineering Chemistry Research is a weekly publication that reports industrial and academic research in the broad fields of applied chemistry and chemical engineering with special focus on fundamentals, processes, and products.