悬浮Ar-CH4纳米液滴蒸发过程的分子动力学模拟  

Molecular Dynamics Simulation of Evaporation Process for Suspended Ar-CH4 Nanodroplets

作　　者：王宝和[1] 侯兆泷 王维[2] WANG Baohe;HOU Zhaolong;WANG Wei(School of Chemical Engineering , Dalian University of Technology , Dalian 116024 , China;School of Chemical Machinery and Safety, Dalian University of Technology , Dalian 116024 , China)

机构地区：[1]大连理工大学化工学院,辽宁大连116024 [2]大连理工大学化工机械与安全学院,辽宁大连116024

出　　处：《河南化工》2020年第7期12-16,共5页Henan Chemical Industry

基　　金：国家自然科学基金(21676042)。

摘　　要：采用非平衡分子动力学模拟方法,研究了Ar-CH4二元混合物体系的悬浮纳米液滴的蒸发行为。模拟结果表明,当蒸发过程开始时,混合物纳米液滴的球形度迅速减小;之后,维持在一定的球形度数值上波动。在整个蒸发过程中,纳米液滴基本为球形;模拟温度越高、液滴初始直径越小,球形度越小;甲烷的摩尔分数对球形度的影响不大。在蒸发过程的初期,混合物纳米液滴的蒸发速率较大,且随模拟温度的升高而增大,随液滴初始直径和甲烷摩尔分数的增大而减小。随着蒸发时间的延长,蒸发速率先急剧减小;然后,再缓慢减小。气体空间内惰性组分的加入,并不影响混合物纳米液滴的蒸发速率。Evaporation process of a single suspended nanodroplet of Ar-CH4 binary mixture are studied by non-equilibrium molecular dynamics simulation.Simulation results indicate that sphericity of the suspended mixture nanodroplet decreases rapidly at the beginning of evaporating,and then maintains a certain value.The suspended nanodroplet almost keeps sphere during the whole evaporation process,and the higher the system temperature or the smaller the initial diameter of nanodroplet,the smaller the sphericity of the nanodroplet,but the sphericity is not affected by the mole fraction of methane.Evaporation rate of the nanodroplet is relatively high at the beginning,and it increases with the system temperature,but decreases with the initial diameter of nanodroplet and the mole fraction of methane.As further evaporation,the evaporation rate drops sharply,and finally decreases slowly.Simulation results also reveal that the evaporation rate is not affected by the inert component added to the gas space.

关 键 词：分子动力学 模拟 二元混合物 悬浮纳米液滴 蒸发 

分 类 号：O643.1[理学—物理化学]