文献类型：期刊文献

英文题名：Time-dependent density functional study for nanodroplet coalescence

作者：Niu, Yapeng[1,2];Liu, Yu[1,2,3];Liu, Honglai[1,2];Hu, Ying[1,2]

机构：[1]East China Univ Sci & Technol, State Key Lab Adv Mat, Shanghai, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai, Peoples R China;[3]Sun Yat Sen Univ, Sch Chem Engn & Technol, Zhuhai 519082, Peoples R China

年份：2020

卷号：66

期号：2

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20194507633454);WOS:【SCI-EXPANDED(收录号:WOS:000490303900001)】；

基金：National Natural Science Foundation of China, Grant/Award Numbers: 21776070, 91534202, 91834301; Shanghai Rising Star Program, Grant/Award Number: 19QA1402400

语种：英文

外文关键词：coalescence; nanodroplet; time-dependent density functional theory; vapor-liquid interface

摘要：The coalescence of nanodroplets is an important interfacial phenomenon and is the key to many real-world applications. However, the microscopic mechanism for this process remains unclear. In this work, we propose a time-dependent density functional theory (TDDFT) to understand and predict this process. The formation of a "peanut" nanodroplet seems key to the coalescence process, before and after which the system is dominated by a nucleation mechanism and an ordinary diffusion mechanism, respectively. It appears that molecular attraction is not only the driving force but also the resistance of droplet coalescence. The velocity distribution indicates that there is a significant mass transfer on the vapor-liquid interphase. During coalescence, there is a clear linear correlation between the free energy and the surface area of the vapor-liquid interface, which means surface tension is the dominant contribution to the free energy.