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| Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study | |
| Sun, Yiwei1,2,3; Qian, Guoyu1,3; Pang, Sheng1,2,3; Lu, Jijun1,2,3; Guo, Jianwei1,2,3; Wang, Zhi1,3 | |
| 2022-10-15 | |
| Source Publication | JOURNAL OF MOLECULAR LIQUIDS
 |
| ISSN | 0167-7322 |
| Volume | 364Pages:14 |
| Abstract | Separation of trace elements has become a major obstacle for preparation of high-purity metal materials. Effective design of the separation medium depends on accurate partitioning prediction of the trace ele-ments in the two phases. However, development of a separation prediction model is difficult because of the limitations of recognition of the interfacial transition structures of the trace elements. Here, a partition model for trace elements between metal and silicate melts involving an interfacial transition structure was developed by exploratory two-phase first-principles molecular dynamics simulation. The results showed that the distribution strongly depends on the local coordination structure in the cluster (LCSC) of the impu-rity element, which is the key for investigating the interfacial transition structure. A computational strat-egy for the trace-element distribution ratio is proposed to quantify the contribution of the trace element at the interface. The LCSC partition model was demonstrated for trace element boron removal from silicon for molten silicon and silicate melts. The LCSC model gave a better predicted value of the experimental value than the traditional activity model. The new model assists in explaining the transformation mechanism of B atoms at the silicate-silicon interface at the atomic scale. The LCSC partition model allows prediction of the trace element partitioning behavior solely from first-principles calculations.(c) 2022 Elsevier B.V. All rights reserved. |
| Keyword | Partition model of trace elements Two-phase first-principles molecular dynamics Local coordination structure Interfacial transition structure Silicon slag refining |
| DOI | 10.1016/j.molliq.2022.120048 |
| Language | 英语 |
| WOS Keyword | EARTHS CORE ; BORON ; PSEUDOPOTENTIALS ; THERMODYNAMICS ; SIMULATIONS ; CAO-SIO2 ; REMOVAL ; GLASSES |
| Funding Project | National Key R&D Program of China[2018YFC1901801] ; National Natural Science Foundation of China[51934006] ; National Natural Science Foundation of China[U1902219] |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | National Key R&D Program of China ; National Natural Science Foundation of China |
| WOS ID | WOS:000883258400009 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/55771 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Qian, Guoyu; Wang, Zhi |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Res Ctr Green Recycling Strateg Met Reso, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Sun, Yiwei,Qian, Guoyu,Pang, Sheng,et al. Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,364:14. |
| APA | Sun, Yiwei,Qian, Guoyu,Pang, Sheng,Lu, Jijun,Guo, Jianwei,&Wang, Zhi.(2022).Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study.JOURNAL OF MOLECULAR LIQUIDS,364,14. |
| MLA | Sun, Yiwei,et al."Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study".JOURNAL OF MOLECULAR LIQUIDS 364(2022):14. |
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