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山东大学学报 (工学版) ›› 2019, Vol. 49 ›› Issue (4): 108-114.doi: 10.6040/j.issn.1672-3961.0.2018.476

• 机械与能动工程 • 上一篇    下一篇

纳米结构中浸入特性的非平衡分子动力学模拟

胡浩威1,2(),刘爽1,方廷勇1   

  1. 1. 安徽建筑大学环境与能源工程学院, 安徽 合肥 230601
    2. 西安交通大学热流科学与工程教育部重点实验室, 陕西 西安 710049
  • 收稿日期:2018-11-06 出版日期:2019-08-20 发布日期:2019-08-06
  • 作者简介:胡浩威(1986—)，男，山东潍坊人，讲师，博士，主要研究方向为冷凝传热、微纳尺度热质传递. E-mail：huhaoweihhw@foxmail.com
  • 基金资助:
    国家自然科学基金资助项目(51806003);安徽省自然科学基金资助项目(1808085QE164);安徽省高校自然科学研究基金资助项目(KJ2017A488);热流科学与工程教育部重点实验室(西安交通大学)开放基金

Non-equilibrium molecular dynamics simulation of the influence of nanostructures on water infiltration characteristics

Haowei HU1,2(),Shuang LIU1,Tingyong FANG1   

  1. 1. School of Environment and Energy Engineering, Anhui Jianzhu University, Hefei 230601, Anhui, China
    2. Key Laboratory of Thermo-Fluid Science and Engineering of MOE, Xi′an Jiaotong University, Xi′an 710049, Shanxi, China
  • Received:2018-11-06 Online:2019-08-20 Published:2019-08-06
  • Supported by:
    国家自然科学基金资助项目(51806003);安徽省自然科学基金资助项目(1808085QE164);安徽省高校自然科学研究基金资助项目(KJ2017A488);热流科学与工程教育部重点实验室(西安交通大学)开放基金

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摘要：

为明晰复杂纳米通道内流体流动规律,采用分子动力学方法研究压力驱动作用下不同润湿性纳米通道的液态水浸入特性。建立液态水/不同润湿性纳米通道的非平衡态分子动力学模型,研究驱动压大小、壁面润湿性及纳米粗糙元结构对液态水浸入特性的影响规律。模拟结果表明:相同驱动压条件下,液态水易于浸入亲水性纳米结构通道内,相比于光滑纳米通道,纳米粗糙元结构凸显液态水的表面张力作用,提高液态水持续浸入纳米通道的驱动压;纳米粗糙元结构对液态水浸入速度以及密度分布均有影响,纳米粗糙元距离入口处越近,浸入过程的阻力越大,即液态水浸入纳米通道内的体积通量越小,研究结果为明晰复杂纳米通道内液态水输运的微观机理提供理论基础。

关键词: 浸入特性, 表面张力, 纳米结构, 分子动力学, 润湿性

Abstract:

To clarify the law of fluid flow in a complex nanochannel, the molecular dynamics method was employed to investigate the infiltration characteristic of pressure-driven droplet into the nanochannel with different wettability. The nonequilibrium molecular dynamics model of liquid water/nanochannel with different wettability was established to study effects of driving pressure, surface wettability, and nanoscale roughness on infiltration characteristics. The simulation results indicated that droplets more rapidly entered into the hydrophilic nanochannel than the hydrophobic nanochannel under an identical driving pressure. And compared to the smooth nanochannel, effects of the surface tension of the droplet was obvious due to the structures of nanoscale roughness. Simultaneously, it could be found that the nanoscale roughness had a certain impact on both droplet infiltration velocity and density profiles. As the distance between the nanoscale roughness and nanochannel entrance decreased, the flow resistance in the infiltration process of droplets improved. It suggested that the volumetric flux of the infiltration of water into the nanochannels was reduced. The findings could provide a theoretical basis for uncovering the transport mechanism of liquid water in the complex nanochannel.

Key words: infiltration characteristic, surface tension, nanostructure, molecular dynamics, wettability

中图分类号: 

  • TK121

表1

SW模型中各系数的数值大小"

系数ABpqγaθ0/(°)λ
数值7.050.604.000.001.201.80109.4723.15

图1

不同润湿性壁面的接触角大小"

图2

模拟液态水浸入过程的几何模型"

图3

不同驱动压作用时液态水浸入疏水与亲水性纳米结构通道内的动态过程"

图4

不同驱动压作用时浸入纳米通道内的水分子数目"

图5

浸入纳米通道内的液态水沿z方向的数密度分布"

图6

三种不同的纳米粗糙元通道模型"

图7

3种模型在驱动压为50 MPa时液态水浸入纳米结构通道内的动态过程"

图8

浸入3种不同纳米结构通道内的水分子数目"

图9

不同位置粗糙元时浸入纳米通道内液态水沿z方向的数密度分布"

图10

液态水浸入不同纳米结构通道内的单位面积体积通量"

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