Numerical Study of Mineral Nucleation and Growth on a Substrate

doi:10.1021/acsearthspacechem.1c00376

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Numerical Study of Mineral Nucleation and Growth on a Substrate
	Yang, Fengchang 1,2; Yuan, Ke 2; Stack, Andrew G.2; Starchenko, Vitalii 2
刊名	ACS EARTH AND SPACE CHEMISTRY
	2022-06-09
页码	11
关键词	crystal nucleation crystal growth mineral precipitation pore-scale modeling reactive transport modeling
ISSN号	2472-3452
DOI	10.1021/acsearthspacechem.1c00376
通讯作者	Yang, Fengchang(yangfengchang@imech.ac.cn) ; Starchenko, Vitalii(starchenkov@ornl.gov)
英文摘要	Nucleation and growth processes of minerals and other crystals can significantly affect one another due to the transport limitations and local depletion of reactive ions in the solution. Most numerical models and experimental measurements have typically focused on either growth or nucleation, but not both. In this work, we incorporate a heterogeneous nucleation process based on classical nucleation theory into a microcontinuum model that implements the Darcy-Brinkman-Stokes approach to study the interplay between nucleation and crystal growth on a substrate in diffusive systems. We demonstrate how the Damko??hler number (reaction rate) and nucleation rate prefactor change the effective nucleation rate on a substrate. Higher surface growth rates deplete the solute concentration around the nuclei that appear initially on the substrate, creating islands that screen against further nucleation. The model predicts that measured nucleation rates may be affected by the history of crystal nucleation on the substrate. In the extreme case of high growth rates relative to diffusion, it predicts that the rate of subsequent nucleation is limited by reactant depletion. We introduce a nondimensional number alpha to represent the relation between surface propagation rate during growth and the heterogeneous nucleation rate. We show that it is important to control Damko??hler number and alpha to achieve similar precipitation regimes at different reaction and nucleation rates. We suggest that the observed universality can guide the interpretation of experimental results on nucleation rates, since matching experiment can be achieved by tuning transport, reaction, and nucleation parameters simultaneously. In addition, we show how the bulk solution concentration affects the structure and topology of precipitation on a substrate.
资助项目	U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division ; Office of Science of the U.S. Department of Energy[DE-AC05-00OR22725] ; National Energy Research Scientific Computing Center (NERSC) clusters, a U.S. Department of Energy Office of Science User Facility[DE-AC02-05CH11231]
WOS关键词	HETEROGENEOUS NUCLEATION ; BARIUM-SULFATE ; PRECIPITATION ; TRANSPORT ; KINETICS ; WATER ; CRYSTALLIZATION ; DISSOLUTION ; CACO3
WOS研究方向	Chemistry ; Geochemistry & Geophysics
语种	英语
WOS记录号	WOS:000819599200001
资助机构	U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division ; Office of Science of the U.S. Department of Energy ; National Energy Research Scientific Computing Center (NERSC) clusters, a U.S. Department of Energy Office of Science User Facility
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/89724]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Yang, Fengchang; Starchenko, Vitalii
作者单位	1.Chinese Acad Sci, Inst Mech, 15 Beisihuanxi Rd, Beijing 100190, Peoples R China 2.Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA
推荐引用方式 GB/T 7714	Yang, Fengchang,Yuan, Ke,Stack, Andrew G.,et al. Numerical Study of Mineral Nucleation and Growth on a Substrate[J]. ACS EARTH AND SPACE CHEMISTRY,2022:11.
APA	Yang, Fengchang,Yuan, Ke,Stack, Andrew G.,&Starchenko, Vitalii.(2022).Numerical Study of Mineral Nucleation and Growth on a Substrate.ACS EARTH AND SPACE CHEMISTRY,11.
MLA	Yang, Fengchang,et al."Numerical Study of Mineral Nucleation and Growth on a Substrate".ACS EARTH AND SPACE CHEMISTRY (2022):11.