Journal of Shandong University(Engineering Science) ›› 2019, Vol. 49 ›› Issue (4): 108-114, 122.doi: 10.6040/j.issn.1672-3961.0.2018.476

• Mechanical, Energy and Power Engineering • Previous Articles     Next Articles

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

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

CLC Number: 

  • TK121

Table 1

Values of coefficients in SW model"

系数ABpqγaθ0/(°)λ
数值7.050.604.000.001.201.80109.4723.15

Fig.1

Contact angle of different wettability surfaces"

Fig.2

Geometric model of nanoscale droplet infiltration process"

Fig.3

Dynamic infiltration processes into hydrophobic and hydrophilic nanochannels at different driving pressures"

Fig.4

Number of water molecules inside nanochannels with different wettiablity"

Fig.5

Number density profiles of the infiltration of water into the nanochannels in the z-direction"

Fig.6

Three models of nanochannels with different nanoscale roughness"

Fig.7

Dynamic infiltration processes into nanochannels with different nanoscale roughness at the driving pressure of 50 MPa"

Fig.8

Number of water molecules inside different nanostructured channels"

Fig.9

Number density profiles of infiltration of water into the nanochannels in z-direction with different models"

Fig.10

Volumetric flux of the infiltration of water into the nanochannels with different models on unit area"

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