Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation
文献类型：期刊论文
| 作者 | Guo, Jianwei1,2; Liu, Shuangyi1; Wang, Zhi1,2; Cao, Jianwei1; Wang, Dong1 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2020 |
| 卷号 | 739页码:9 |
| 关键词 | Polymerization Aluminate Organic alkali Initial nucleation stage ReaxFF simulation |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2019.136979 |
| 英文摘要 | The reaction mechanism in the initial nucleation stages of organic alkali aluminate solution was obtained through reactive force field simulation. It was found that the hydrocarbon groups dissociated from tetramethylammonium cations (TMAH(+)) acted as bridge in the process of aluminate polymerization. The monomer is easier to polymerize at higher concentration and TMHA(+) ions can promote the conversion of monomer. Moreover, the hydrocarbon group bonded Al(OH)(4)(-) absorbs another Al(OH)(4)(-) to form dimers and sequentially trimers, tetramers and higher polymerized aluminate ions. The elucidation of prenucleation species facilitates investigations of stability of aluminate solution and further guide the regulation of material morphology and crystal structure. |
| WOS关键词 | REACTIVE FORCE-FIELD ; PRECIPITATION ; DECOMPOSITION ; GIBBSITE ; CLUSTERS ; CATALYST ; ZEOLITE ; GROWTH |
| 资助项目 | National Key R&D Program of China[2018YFC1901801] ; National Natural Science Foundation of China[51974286] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000507233300060 |
| 出版者 | ELSEVIER |
| 资助机构 | National Key R&D Program of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/38794]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Wang, Zhi |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Guo, Jianwei,Liu, Shuangyi,Wang, Zhi,et al. Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation[J]. CHEMICAL PHYSICS LETTERS,2020,739:9. |
| APA | Guo, Jianwei,Liu, Shuangyi,Wang, Zhi,Cao, Jianwei,&Wang, Dong.(2020).Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation.CHEMICAL PHYSICS LETTERS,739,9. |
| MLA | Guo, Jianwei,et al."Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation".CHEMICAL PHYSICS LETTERS 739(2020):9. |
入库方式： OAI收割
来源：过程工程研究所
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