Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations

doi:10.1016/j.jece.2023.110189

CORC > 力学研究所 > 中国科学院力学研究所 > 高温气体动力学国家重点实验室

	Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations
	Sun C(孙岑); Zhu, Aixue ; Xu, Tong ; Wei XL(魏小林); Hong, Dikun ; Si, Tong
刊名	JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
	2023-06-01
卷号	11 期号:3 页码:110189
关键词	Inherent organic sodium ReaxFF Pyrolysis Molecular simulation Py-GC/MS
ISSN号	2213-2929
DOI	10.1016/j.jece.2023.110189
英文摘要	Monitoring the migration and transformation of free radicals and alkali metals (such as tar- and organic gas-bonded sodium) in high-alkali coal pyrolysis through experimental methods alone is a challenging task. To address this challenge, in this work we employed reactive force field (ReaxFF) molecular dynamics simulations to model the transformation behavior of sodium at the atomic level. The different forms of sodium [sodium atoms (Na-(g)), sodium hydroxide (NaOH(g)), tar-bonded sodium, and organic gas-bonded sodium] were carefully analyzed to gain insights into their migration during the pyrolysis process. The results show that inherent organic sodium forms binary or multiple coordination structures with oxygen atoms in the coal matrix during pyrolysis. During pyrolysis, inherent organic sodium was transformed into three main sodium species: Na atoms, NaOH, and Na center dot H2O. The repeated reactions between these sodium-containing intermediates and the coal matrix strengthen the three-dimensional network structure of the coal matrix and hinder its graphitization. The preponderance of Na-(g) predominantly stems from organic sodium C1-40+Na, while NaOH and Na center dot H2O contribute to a lesser extent. The formation of NaOH and Na center dot H2O can be primarily attributed to the presence of Na-(g), with merely a limited portion arising from organic sodium (C1-40+Na). The results also show that organic sodium inhibits char and tar formation at high temperatures, whereas at low temperatures it promotes char formation and inhibits tar production.
分类号	一类
WOS研究方向	Engineering
语种	英语
WOS记录号	WOS:001018646000001
资助机构	National Science Foundation of China [51736010]
其他责任者	Wei, XL (corresponding author), Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Kinet, Beijing 100190, Peoples R China.
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/92609]
专题	力学研究所_高温气体动力学国家重点实验室
作者单位	1.{Sun, Cen, Xu, Tong, Hong, Dikun} North China Elect Power Univ, Dept Power Engn, Baoding 071003, Peoples R China 2.{Sun, Cen, Wei, Xiaolin} Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Kinet, Beijing 100190, Peoples R China 3.{Sun, Cen, Wei, Xiaolin} Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 4.{Zhu, Aixue} Hebei Univ, Coll Chem & Environm Sci, Baoding 071002, Peoples R China 5.{Si, Tong} Tsinghua Univ, Dept Energy & Power Engn, Key Lab Thermal Sci & Power Engn, Minist Educ, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Sun C,Zhu, Aixue,Xu, Tong,et al. Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations[J]. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING,2023,11(3):110189.
APA	孙岑,Zhu, Aixue,Xu, Tong,魏小林,Hong, Dikun,&Si, Tong.(2023).Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations.JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING,11(3),110189.
MLA	孙岑,et al."Atomic-level analysis of migration and transformation of organic sodium in high-alkali coal pyrolysis using reactive molecular dynamics simulations".JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING 11.3(2023):110189.