Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies

doi:10.1002/crat.201700280

	Crystallization of Ammonium Persulfate in the Presence of an Additive: Experimental and Molecular Dynamics Simulation Studies
	Li, Da 1,2,3; Qi, Tao 1,2; Gao, Yiying 1
	2018-03-01
发表期刊	CRYSTAL RESEARCH AND TECHNOLOGY
ISSN	0232-1300
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
DOI	10.1002/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
引用统计
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
推荐引用方式 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).