Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal-mechanical couplings

doi:10.1016/j.commatsci.2020.110208

	Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal-mechanical couplings
	Wang, Junxia 2; Gao, Kaifeng 2; Ren, Weizhong 2; Yan, Shilin 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2021-02-15
卷号	188 页码:9
关键词	Molecular dynamic simulation Transport properties Sandwiched albite-quartz system Cyclic thermal-mechanical couplings Rock weathering
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2020.110208
英文摘要	In this work, we make a first attempt at performing a molecular dynamic simulation to gain insights into the transport characteristics of H2O molecules confined in sandwiched albite-quartz system, where a mechanical loading couples a thermal cycling was carried out center dot H2O molecules were placed within the vacuum gap of the albite-quartz slab to accomplish the sandwich model. Based on the viewpoint of energetics aspect, the coulombic interactions are the dominant contributors to the total potential energy. The diffusion coefficient, orientation parameter and hydrogen bonding were examined for analysis of the transport characteristics of confined H2O molecules. Not only the water-mineral interaction but also the substrate structure reflects the dynamics of confined H2O molecules, as evident by qualitatively analyzing the trajectories of some selected H2O molecules located in different regions. The cyclic thermal-mechanical (T-M) coupling contribute a wide band distribution after 1000th cycles instead of two distinct peaks after the 100th cycles. The decrease in amplitude occurring primarily around 1.7 angstrom is indicative of a weaken H-Bond and a greater rotational freedom of those molecules, leading to the gathering of H2O molecules near quartz and albite slabs and a dense arrangement of the H2O molecules in the inter-spacing region, which could be ascribed to the interconnected aspect of diffusion process.
资助项目	open foundation of Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics (Wuhan University of Technology)[TAM202001]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000621032500004
内容类型	期刊论文
源URL	[http://119.78.100.198/handle/2S6PX9GI/25864]
专题	中科院武汉岩土力学所
通讯作者	Wang, Junxia
作者单位	1.Wuhan Univ Technol, Hubei Key Lab Theory & Applicat Adv Mat Mech, Wuhan 430070, Peoples R China 2.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Junxia,Gao, Kaifeng,Ren, Weizhong,et al. Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal-mechanical couplings[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,188:9.
APA	Wang, Junxia,Gao, Kaifeng,Ren, Weizhong,&Yan, Shilin.(2021).Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal-mechanical couplings.COMPUTATIONAL MATERIALS SCIENCE,188,9.
MLA	Wang, Junxia,et al."Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal-mechanical couplings".COMPUTATIONAL MATERIALS SCIENCE 188(2021):9.