附着冰层量子修正比热容的分子模拟  

Quantum Corrections to Molecular Simulations of Heat Capacities of Attached Ice Layers

作　　者：王诗淳 周乐平[1] WANG Shichun;ZHOU Leping(School of Energy,Power and Mechanical Engineering,Key Laboratory of Power Station Energy Transfer Conversion and System of Ministry of Education,North China Electric Power University,Beijing 102206,China)

机构地区：[1]华北电力大学能源动力与机械工程学院暨电站能量传递转化与系统教育部重点实验室,北京102206

出　　处：《工程热物理学报》2025年第1期226-231,共6页Journal of Engineering Thermophysics

基　　金：国家自然科学基金资助项目(No.52376053,No.51876058)。

摘　　要：采用分子动力学方法,对铜板上不同厚度附着冰层进行模拟,计算其热容并进行了量子修正。结果表明,在一定冰层厚度(H)范围内,附着冰层的热容明显高于体材料值,H=5a(3.5715 nm)时达到最大值,其中a是冰晶在z方向的晶格常数。在冰–铜界面和冰–真空界面分别形成了吸附层和准液体层;H=5a时,径向分布函数峰值最大;H=6a时冰层自扩散系数最大,H=5a时也明显偏高,上述因素都对附着冰层热容有重要影响。A molecular dynamics approach is used to simulate ice layers of different thicknesses attached to copper plates.The calculated heat capacities are quantum corrected.The results demonstrate that the heat capacities of the attached ice layers are considerably higher than that of the bulk ice within a specific range of ice thickness(H).It reaches a maximum value at H=5a(3.5715 nm),where a is the lattice constant of the ice crystals in the z direction.Adsorption and quasi-liquid layers are observed to form at the ice-copper and ice-vacuum interfaces.The peak of the radial distribution function is found to be the largest at H=5a.The self-diffusion coefficient of the ice layers is the largest at H=6a,with a notable enhancement observed at H=5a as well.The present study indicates that these factors exert a significant influence on the heat capacities of attached ice layers.

关 键 词：比热容 量子修正 附着冰 分子动力学模拟 

分 类 号：TK124[动力工程及工程热物理—工程热物理]