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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
Source PublicationCRYSTAL RESEARCH AND TECHNOLOGY
ISSN0232-1300
Volume53Issue:3
AbstractBinding 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.
KeywordAdditive Ammonium Persulfate Materials Studio Molecular Simulation
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1002/crat.201700280
Indexed BySCI
Language英语
WOS KeywordCRYSTALS ; GROWTH ; PREDICTION ; IMPURITIES ; MODEL
WOS Research AreaCrystallography
WOS SubjectCrystallography
Funding OrganizationNational Natural Science Foundation of China(21406233)
WOS IDWOS:000428384000007
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/24157
Collection湿法冶金清洁生产技术国家工程实验室
Affiliation1.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
Recommended Citation
GB/T 7714
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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