气候变化领域集成服务门户(CCPortal): Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries

CCPortal

DOI	10.5194/acp-22-10099-2022
	Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries
	Roudsari, Golnaz; Pakarinen, Olli H.; Reischl, Bernhard; Vehkamaki, Hanna
发表日期	2022
ISSN	1680-7316
EISSN	1680-7324
起始页码	10099
结束页码	10114
卷号	22 期号:15 页码:16
英文摘要	Ice clouds can form at low and moderate supercooling through heterogeneous ice nucleation on atmospheric particles. Typically, the nucleation requires active sites with special chemical and physical properties, including surface topology and roughness. This paper investigates microscopic mechanisms of how combinations of confinement by the surface topology and lattice match induced by the surface properties can lead to enhanced ice nucleation. We perform molecular dynamics simulations using both atomistic and coarse-grained water models, at very low supercooling, to extensively study heterogeneous ice nucleation in slit-like and concave wedge structures of silver-terminated silver iodide (0001) surfaces. We find that ice nucleation is greatly enhanced by slit-like structures when the gap width is a near-integer multiple of the thickness of an ice bilayer. For wedge systems we also do not find a simple linear dependence between ice nucleation activity and the opening angle. Instead we observe strong enhancement in concave wedge systems with angles that match the orientations of ice lattice planes, highlighting the importance of structural matching for ice nucleation in confined geometries. While in the slit systems ice cannot grow out of the slit, some wedge systems show that ice readily grows out of the wedge. In addition, some wedge systems stabilize ice structures when heating the system above the thermodynamics melting point. In the context of atmospheric ice-nucleating particles, our results strongly support the experimental evidence for the importance of surface features such as cracks or pits functioning as active sites for ice nucleation at low supercooling.
学科领域	Environmental Sciences; Meteorology & Atmospheric Sciences
语种	英语
WOS研究方向	Environmental Sciences & Ecology ; Meteorology & Atmospheric Sciences
WOS记录号	WOS:000837256100001
来源期刊	ATMOSPHERIC CHEMISTRY AND PHYSICS
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/273776
作者单位	University of Helsinki
推荐引用方式 GB/T 7714	Roudsari, Golnaz,Pakarinen, Olli H.,Reischl, Bernhard,et al. Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries[J],2022,22(15):16.
APA	Roudsari, Golnaz,Pakarinen, Olli H.,Reischl, Bernhard,&Vehkamaki, Hanna.(2022).Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries.ATMOSPHERIC CHEMISTRY AND PHYSICS,22(15),16.
MLA	Roudsari, Golnaz,et al."Atomistic and coarse-grained simulations reveal increased ice nucleation activity on silver iodide surfaces in slit and wedge geometries".ATMOSPHERIC CHEMISTRY AND PHYSICS 22.15(2022):16.