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Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics
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10.1063/1.4792202
/content/aip/journal/jcp/138/8/10.1063/1.4792202
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/8/10.1063/1.4792202
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Cross-channel profiles of (a) velocity component in flow direction x and (b) temperature of the TW systems with tabulated shearing velocity U 0. The black dashed lines in (b) are quadratic fittings to the data. The gray dashed lines indicate the local position where we calculate the local fluid velocity and speed distribution.

Image of FIG. 2.
FIG. 2.

Cross-channel profiles of the shear stress (xz component of the pressure tensor P xz in the TW systems with tabulated shearing velocity U 0.

Image of FIG. 3.
FIG. 3.

Comparison between (a) velocity profiles and (b) temperature profiles of the TF systems apply LGV, DPD, and NHC thermostats with U 0 = 10.0 σ/τ at T fs = 1.1 ɛ/k B . The inset in (b) shows difference of temperatures at lower fluid-wall interface in detail.

Image of FIG. 4.
FIG. 4.

(a) Cross-channel profiles of shear stress in the TF systems with different thermostats. The insets show magnified profiles; (b) local probability density functions of the three components of the particle peculiar velocity of TF system under the LGV thermostat with Γ f = 100.0 mτ−1. The results were sampled at the lower and upper interfaces. All systems are sheared with U 0 = 10.0 σ/τ at T fs = 1.1 ɛ/k B .

Image of FIG. 5.
FIG. 5.

Comparison between (a) viscosities and (b) normal pressure differences p = (P xx P zz ) of different TF systems with NHC, Langevin, and DPD thermostat as functions of the fluid shear rate at T fs = 1.1 ɛ/k B . The error bars of material functions have no substantial difference between systems. Three representative error bars are plotted for three data points of one DPD system to give an impression of error for all systems.

Image of FIG. 6.
FIG. 6.

Comparison between (a) velocity profiles and (b) temperature profiles in the TWTF systems with default LGV and DPD thermostats. U 0 = 10.0 σ/τ, T ws = 1.1 ε/k B , and T fs = 1.1 ɛ/k B .

Image of FIG. 7.
FIG. 7.

Comparison of cross-channel profiles of shear stress in the TWTF systems with default LGV and DPD thermostats. All systems are sheared with U 0 = 10.0 σ/τ at T fs = 1.1 ɛ/k B , and T ws = 1.1 ε/k B .

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/content/aip/journal/jcp/138/8/10.1063/1.4792202
2013-02-22
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/8/10.1063/1.4792202
10.1063/1.4792202
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