The examination of water potentials by simulating viscosity

Sun, Yang; Sun, Minhua; Cheng, Weidong; Ma, Chunyan; Fang, Liu

doi:10.1016/j.commatsci.2006.05.007

Cited by 27 publications

(25 citation statements)

References 21 publications

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“…Eyring et al (Eyring 1936;Kincaid et al 1941;Powell et al 1941) presented the Eyring theory of viscosity which has been extensively investigated and developed to examine the temperature and pressure dependences of the viscosity (Bosse and Bart 2005;Horne et al 1965;Lee et al 1999;Lei et al 1997). By using the equilibrium MD simulations, the viscosity can also be calculated by the stress-correlation function (Alfè and Gillan 1998;Balasubramanian et al 1996;Bertolini and Tani 1995;Guo and Zhang 2001) and the Stokes-Einstein relation (Alfè and Gillan 1998;Sun et al 2007; Thomas and McGaughey 2008). However, these two existed methods have their intrinsic limitations and difficulties (Bertolini and Tani 1995;Powell et al 1941; Thomas and McGaughey 2008).…”

Section: Introductionmentioning

confidence: 96%

Prediction of the viscosity of water confined in carbon nanotubes

Zhang

Zheng

et al. 2010

Microfluid Nanofluid

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In this paper, the viscosity of water confined in single-walled carbon nanotubes (SWCNTs) with the diameter ranging from 8 to 54 Å is evaluated, which is crucial for the research on the nanoflow but difficult to be obtained. An ''Eyring-MD'' (molecular dynamics) method combining the Eyring theory of viscosity with the MD simulations is proposed to tackle the particular problems. For the critical energy which is a parameter in the ''Eyring-MD'' method, the numerical experiment is adopted to explore its dependence on the temperature and the potential energy. To demonstrate the feasibility of the proposed method, the viscosity of water at high pressure is computed and the results are in reasonable agreement with the experimental results. The computational results indicate that the viscosity of water inside SWCNTs increases nonlinearly with enlarging diameter of SWCNTs, which can reflect the size effect on the transports capability of the SWCNTs. The trend of the viscosity is well explained by the variation of the hydrogen bond of the water inside SWCNTs. A fitting equation of the viscosity of the confined water is given, which should be significant for recognizing and studying the transport behavior of fluid through the nanochannels.

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Section: Introductionmentioning

confidence: 96%

Prediction of the viscosity of water confined in carbon nanotubes

Zhang

Zheng

et al. 2010

Microfluid Nanofluid

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“…17,18 The SPC/E model and the TIP4P/Ew water model show comparable performance in predicting the value of the viscosity. The TIP4P/Ew water model is slightly better, but does so with more computational effort because of the extra interaction site involved.…”

Section: B Viscosity Of the Water Modelsmentioning

confidence: 99%

“…For example, Wensink et al 18 calculated the value of the viscosity for the TIP4P model at T = 298.25 K and found the values μ = 0.464 ± 0.003 mPa (48.2% error) and μ = 0.479 ± 0.009 mPa (46.5% error) using the periodic perturbation method. Song and Dai 19 used the same method and found the values μ = 0.505 ± 0.007 mPa (43.6% error) and 17 used the Stokes-Einstein relation and reported only errors, which are between 30.3% and 52.3% for experimental and calculated values. The reference simulation performed using the method described in this article leads to a value for the viscosity: μ = 0.481 ± 0.015 mPa (46.3% error) and therefore similar to the results obtained by others using different methods.…”

Section: B Viscosity Of the Water Modelsmentioning

confidence: 99%

“…For example, Yongli et al 17 calculated the value of the viscosity at several liquid water temperatures for several water models (including the TIP4P model) using the Stokes-Einstein relation and reported errors between 30.3% and 52.3% between experimental values and calculated values. Wensink et al 18 calculated the value of the viscosity for the TIP4P model at T = 298.25 K and found an error of approximately 48% compared to the experimental data.…”

Section: Introductionmentioning

confidence: 99%

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A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel

Markesteijn

Hartkamp

Luding

et al. 2012

The Journal of Chemical Physics

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The viscosity-temperature relation is determined for the water models SPC/E, TIP4P, TIP4P/Ew, and TIP4P/2005 by considering Poiseuille flow inside a nano-channel using molecular dynamics. The viscosity is determined by fitting the resulting velocity profile (away from the walls) to the continuum solution for a Newtonian fluid and then compared to experimental values. The results show that the TIP4P/2005 model gives the best prediction of the viscosity for the complete range of temperatures for liquid water, and thus it is the preferred water model of these considered here for simulations where the magnitude of viscosity is crucial. On the other hand, with the TIP4P model, the viscosity is severely underpredicted, and overall the model performed worst, whereas the SPC/E and TIP4P/Ew models perform moderately.

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“…In Figure 4, we present the water viscosity versus CNT diameter for all seven CNTs. We predict the viscosity from the axial self-diffusion coefficient, D z , by evoking the Einstein relation [19][20][21] …”

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confidence: 99%

Reassessing Fast Water Transport Through Carbon Nanotubes

2008

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Pressure-driven water flow through carbon nanotubes (CNTs) with diameters ranging from 1.66 to 4.99 nm is examined using molecular dynamics simulation. The flow rate enhancement, defined as the ratio of the observed flow rate to that predicted from the no-slip HagenPoiseuille relation, is calculated for each CNT. The enhancement decreases with increasing CNT diameter and ranges from 433 to 47. By calculating the variation of water viscosity and slip length as a function of CNT diameter, it is found that the results can be fully explained in the context of continuum fluid mechanics. The enhancements are lower than previously reported experimental results, which range from 560 to 100 000, suggesting a miscalculation of the available flow area and/or the presence of an uncontrolled external driving force (such as an electric field) in the experiments.

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The examination of water potentials by simulating viscosity

Cited by 27 publications

References 21 publications

Prediction of the viscosity of water confined in carbon nanotubes

Prediction of the viscosity of water confined in carbon nanotubes

A comparison of the value of viscosity for several water models using Poiseuille flow in a nano-channel

Reassessing Fast Water Transport Through Carbon Nanotubes

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