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How Does the Step on Graphite Surface Impact Ice Nucleation?
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-07-14 , DOI: 10.1021/acs.cgd.1c00253 Quanming Xu 1 , Hao Wang 1 , Jianyang Wu 1 , Zhisen Zhang 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-07-14 , DOI: 10.1021/acs.cgd.1c00253 Quanming Xu 1 , Hao Wang 1 , Jianyang Wu 1 , Zhisen Zhang 1
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Heterogeneous ice nucleation has always been a hot research topic because of its fundamental importance to a variety of research areas, from climate to biology and from aviation to the energy industry. The formation of ice in the earth’s atmosphere depends on aerosols of various sources. As the main component of atmospheric aerosols, carbon particles composed of graphite have attracted much attention in heterogeneous ice nucleation. There is great variability in the freezing efficiency of ice induced by surface nanostructures, and the presence of surface defects, such as steps, can lead to the complex behavior of ice nucleation. In this work, molecular dynamics (MD) simulation was employed to investigate ice nucleation on graphite surfaces with the step structure. It was found that the graphite step with a real atomic structure reduced the freezing efficiency of surfaces, which was attributed to the large interfacial free energy between ice and the side face of the graphite steps. It was demonstrated by further investigations that the effect of nanogrooves consisting of step edges on ice nucleation was not only determined by the matching of groove width and ice lattice constant but also by the atomic structure of nanogrooves, shedding light on the study of control strategy of ice nucleation by surface nanostructures.
中文翻译：
石墨表面的台阶如何影响冰成核？
非均质冰成核一直是一个热门的研究课题，因为它对从气候到生物学以及从航空到能源工业的各种研究领域都具有根本的重要性。地球大气中冰的形成取决于各种来源的气溶胶。作为大气气溶胶的主要成分，由石墨构成的碳颗粒在非均质冰成核中备受关注。由表面纳米结构引起的冰的冷冻效率存在很大差异，并且表面缺陷（例如台阶）的存在会导致冰成核的复杂行为。在这项工作中，采用分子动力学 (MD) 模拟来研究具有阶梯结构的石墨表面上的冰成核。发现具有真实原子结构的石墨台阶降低了表面的冻结效率，这归因于冰与石墨台阶侧面之间的较大界面自由能。进一步的研究表明，由台阶边缘组成的纳米凹槽对冰核形成的影响不仅取决于凹槽宽度和冰晶格常数的匹配，还取决于纳米凹槽的原子结构，为研究冰核的控制策略提供了启示。表面纳米结构的冰成核。
更新日期：2021-08-04
中文翻译：
石墨表面的台阶如何影响冰成核？
非均质冰成核一直是一个热门的研究课题，因为它对从气候到生物学以及从航空到能源工业的各种研究领域都具有根本的重要性。地球大气中冰的形成取决于各种来源的气溶胶。作为大气气溶胶的主要成分，由石墨构成的碳颗粒在非均质冰成核中备受关注。由表面纳米结构引起的冰的冷冻效率存在很大差异，并且表面缺陷（例如台阶）的存在会导致冰成核的复杂行为。在这项工作中，采用分子动力学 (MD) 模拟来研究具有阶梯结构的石墨表面上的冰成核。发现具有真实原子结构的石墨台阶降低了表面的冻结效率，这归因于冰与石墨台阶侧面之间的较大界面自由能。进一步的研究表明，由台阶边缘组成的纳米凹槽对冰核形成的影响不仅取决于凹槽宽度和冰晶格常数的匹配，还取决于纳米凹槽的原子结构，为研究冰核的控制策略提供了启示。表面纳米结构的冰成核。
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