| 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 Publication | CRYSTAL RESEARCH AND TECHNOLOGY
 |
| ISSN | 0232-1300 |
| Volume | 53Issue:3 |
| Abstract | 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. |
| Keyword | Additive Ammonium Persulfate Materials Studio Molecular Simulation |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1002/crat.201700280 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CRYSTALS ; GROWTH ; PREDICTION ; IMPURITIES ; MODEL |
| WOS Research Area | Crystallography |
| WOS Subject | Crystallography |
| Funding Organization | National Natural Science Foundation of China(21406233) |
| WOS ID | WOS:000428384000007 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://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 |
| Affiliation | 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 |
| 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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