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Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation

文献类型：期刊论文

作者Lian, Xueying1,3; He, Peng1; Wang, Liguo1,4; Cao, Yan1; Huang, Kelin3; Xu, Shuang1; Chen, Jiaqiang1; Li, Huiquan1,2
刊名ACS OMEGA
出版日期2022-06-10
卷号7期号:25页码:21492-21504
ISSN号2470-1343
DOI10.1021/acsomega.2c01021
英文摘要In this work, the isomer mixture of 4,4'-diphenylmethane diisocyanate (MDI) and 2,4'-MDI was separated and purified by dynamic falling film melt crystallization, and 99.3% purity and 50.8% yield of 4,4'-MDI could be obtained under optimized conditions. The separation mechanism was simulated by density functional theory (DFT) and molecular dynamics (MD) simulation. Results showed that compared with 2,4'-MDI, 4,4'-MDI molecules could form a more stable and symmetrical crystal structure due to their stronger charge density symmetry and electrostatic potential energy. Furthermore, the separation phenomenon and the formation of the crystal structure were observed according to the radial distribution function (RDF) and orientation correlation function obtained from MD simulation. Finally, the attachment energy (AE) model was used to observe and compare different crystal surfaces; it was proposed that the aggregation of 4,4'-MDI was attributed to the polar attraction between isocyanate groups according to the results of the orientation correlation function. It was also observed that compared with 2,4'-MDI, 4,4'-MDI molecules on the (110) crystal surface were easier to form crystal structures.
WOS关键词PHASE-SEPARATION ; MODEL DEVELOPMENT ; CRYSTAL ; MORPHOLOGY ; GROWTH
资助项目Major science and technology project of Inner Mongolia Autonomous Region[2021ZD0020] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences[XDA 21030600] ; Science and Technology Service Network Initiative, Chinese Academy of Sciences[KFJ-STS-QYZD-138]
WOS研究方向Chemistry
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000819346500001
资助机构Major science and technology project of Inner Mongolia Autonomous Region ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences ; Science and Technology Service Network Initiative, Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/54101]  
专题中国科学院过程工程研究所
通讯作者He, Peng
作者单位1.Chinese Acad Sci, Key Lab Green Proc & Engn, Inst Proc Engn, Natl Engn Res Ctr Green Recycling Strateg Met Res, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
3.Guangxi Minzu Univ, Guangxi Key Lab Polysaccharide Mat & Modificat, Key Lab Chem & Biol Transformat Proc, Guangxi Higher Educ Inst,Sch Chem & Chem Eng, Nanning 530006, Peoples R China
4.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714		 Lian, Xueying,He, Peng,Wang, Liguo,et al. Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation[J]. ACS OMEGA,2022,7(25):21492-21504.
APA Lian, Xueying.,He, Peng.,Wang, Liguo.,Cao, Yan.,Huang, Kelin.,...&Li, Huiquan.(2022).Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation.ACS OMEGA,7(25),21492-21504.
MLA Lian, Xueying,et al."Purification of MDI Isomers Using Dynamic Falling Film Melt Crystallization: Experiment and Molecular Simulation".ACS OMEGA 7.25(2022):21492-21504.

入库方式： OAI收割

来源：过程工程研究所

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