Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation

doi:10.1016/j.cplett.2019.136979

CAS OpenIR

	Polymerization of aluminate monomer in its initial nucleation stage of organic alkali solution revealed by ReaxFF molecular dynamics simulation
	Guo, Jianwei 1,2; Liu, Shuangyi 1; Wang, Zhi 1,2; Cao, Jianwei 1; Wang, Dong 1
	2020
Source Publication	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
Volume	739 Pages:9
Abstract	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.
Keyword	Polymerization Aluminate Organic alkali Initial nucleation stage ReaxFF simulation
DOI	10.1016/j.cplett.2019.136979
Language	英语
WOS Keyword	REACTIVE FORCE-FIELD ; PRECIPITATION ; DECOMPOSITION ; GIBBSITE ; CLUSTERS ; CATALYST ; ZEOLITE ; GROWTH
Funding Project	National Key R&D Program of China[2018YFC1901801] ; National Natural Science Foundation of China[51974286]
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:000507233300060
Publisher	ELSEVIER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.ipe.ac.cn/handle/122111/38795
Collection	中国科学院过程工程研究所
Corresponding Author	Wang, Zhi
Affiliation	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
Recommended Citation 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.

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