Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies
Li, Da1,2,3; Qi, Tao1,2; Gao, Yiying1
2018-03-01
发表期刊CRYSTAL RESEARCH AND TECHNOLOGY
ISSN0232-1300
卷号53期号:3
摘要Binding energy effects have been considered the main cause behind additives hindering crystal growth. In this study, the effects of the diffusion coefficient between the additive and the crystal surface is further investigated. The influence of the additive sodium dodecyl benzene sulfonate (SDBS) on the morphology of ammonium persulfate (APS) crystals is investigated in both experimental procedures and molecular dynamics simulation studies. It is observed that the growth of (10-2) surface is more significantly inhibited by the addition of SDBS than is the formation of (11-1) surface, which contributes to an elongated morphology of the APS crystal. The mechanisms of this effect are examined by performing a molecular dynamics (MD) simulation. The interaction energy and the diffusion coefficient during crystal growth are calculated.
关键词Additive Ammonium Persulfate Materials Studio Molecular Simulation
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1002/crat.201700280
收录类别SCI
语种英语
关键词[WOS]CRYSTALS ; GROWTH ; PREDICTION ; IMPURITIES ; MODEL
WOS研究方向Crystallography
WOS类目Crystallography
项目资助者National Natural Science Foundation of China(21406233)
WOS记录号WOS:000428384000007
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文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/24157
专题湿法冶金清洁生产技术国家工程实验室
作者单位1.Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Li, Da,Qi, Tao,Gao, Yiying. Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies[J]. CRYSTAL RESEARCH AND TECHNOLOGY,2018,53(3).
APA Li, Da,Qi, Tao,&Gao, Yiying.(2018).Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies.CRYSTAL RESEARCH AND TECHNOLOGY,53(3).
MLA Li, Da,et al."Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies".CRYSTAL RESEARCH AND TECHNOLOGY 53.3(2018).
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