Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation

doi:10.1088/1674-1056/aca202

中国物理B ›› 2023, Vol. 32 ›› Issue (2): 28202-028202.doi: 10.1088/1674-1056/aca202

Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation

Xuanhao Fu(傅宣豪) and Xin Zhou(周昕)^†

School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2022-10-08 修回日期:2022-10-28 接受日期:2022-11-11 出版日期:2023-01-10 发布日期:2023-01-10
通讯作者: Xin Zhou E-mail:xzhou@ucas.ac.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 12174388).

Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation

Xuanhao Fu(傅宣豪) and Xin Zhou(周昕)^†

School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2022-10-08 Revised:2022-10-28 Accepted:2022-11-11 Online:2023-01-10 Published:2023-01-10
Contact: Xin Zhou E-mail:xzhou@ucas.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 12174388).

摘要/Abstract

摘要： The freezing of water is one of the most common processes in nature and affects many aspects of human activity. Ice nucleation is a crucial part of the freezing process and usually occurs on material surfaces. There is still a lack of clear physical pictures about the central question how various features of material surfaces affect their capability in facilitating ice nucleation. Via molecular dynamics simulations, here we show that the detailed features of surfaces, such as atomic arrangements, lattice parameters, hydrophobicity, and function forms of surfaces' interaction to water molecules, generally affect the ice nucleation through the average adsorption energy per unit-area surfaces to individual water molecules, when the lattice of surfaces mismatches that of ice. However, for the surfaces whose lattice matches ice, even the detailed function form of the surfaces' interaction to water molecules can largely regulate the icing ability of these surfaces. This study provides new insights into understanding the diverse relationship between various microscopic features of different material surfaces and their nucleation efficacy.

关键词: ice nucleation, molecular simulations, lattice match, hydrophilicity

Abstract: The freezing of water is one of the most common processes in nature and affects many aspects of human activity. Ice nucleation is a crucial part of the freezing process and usually occurs on material surfaces. There is still a lack of clear physical pictures about the central question how various features of material surfaces affect their capability in facilitating ice nucleation. Via molecular dynamics simulations, here we show that the detailed features of surfaces, such as atomic arrangements, lattice parameters, hydrophobicity, and function forms of surfaces' interaction to water molecules, generally affect the ice nucleation through the average adsorption energy per unit-area surfaces to individual water molecules, when the lattice of surfaces mismatches that of ice. However, for the surfaces whose lattice matches ice, even the detailed function form of the surfaces' interaction to water molecules can largely regulate the icing ability of these surfaces. This study provides new insights into understanding the diverse relationship between various microscopic features of different material surfaces and their nucleation efficacy.

Key words: ice nucleation, molecular simulations, lattice match, hydrophilicity

中图分类号: (Thermodynamics of nucleation)

82.60.Nh

64.60.qe (General theory and computer simulations of nucleation) 64.70.D- (Solid-liquid transitions) 68.35.Rh (Phase transitions and critical phenomena)

Xuanhao Fu(傅宣豪) and Xin Zhou(周昕). Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation[J]. 中国物理B, 2023, 32(2): 28202-028202.

Xuanhao Fu(傅宣豪) and Xin Zhou(周昕). Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation[J]. Chin. Phys. B, 2023, 32(2): 28202-028202.

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Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation

Different roles of surfaces' interaction on lattice mismatched/matched surfaces in facilitating ice nucleation

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