Shear viscosities of liquid sodium and potassium using Green-Kubo and “first principles” pseudopotential formalisms

Harchaoui, N.; Slimane, Hellal; Grosdidier, B.; Gasser, J.G.

doi:10.1016/j.jnoncrysol.2018.07.052

Cited by 5 publications

(2 citation statements)

References 45 publications

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“…The G-K approach utilizes flux fluctuations to calculate shear viscosity, which is on the basis of the fluctuation-dissipation theorem. 44 Viscosity is computed in term of time-autocorrelation functions of the off-diagonal components of the stress tensor P. The shear viscosity using G-K method is obtained from 45…”

Section: The Model and Methods Of Calculating Viscositymentioning

confidence: 99%

The effect of nanoparticle size and nanoparticle aggregation on the flow characteristics of nanofluids by molecular dynamics simulation

Bao

Zhong

Jie

et al. 2019

Advances in Mechanical Engineering

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Molecular dynamics simulation is used to investigate the flow characteristics of Cu–Ar nanofluids considering the influence of nanoparticle size and nanoparticle aggregation. Nanofluids viscosity is calculated by equilibrium molecular dynamics based on Green–Kubo equation. Results demonstrate that the viscosity of nanofluids decreases with the increase of nanoparticle size. In addition, nanoparticle aggregation results in the increase of the nanofluids viscosity. Compared with nanoparticle size, nanoparticle aggregation has a larger impact on viscosity. Nanofluids flowing in parallel-plate nanochannels are simulated. The velocity profiles are studied through three nanoparticle sizes (11.55, 14.55, and 18.33 Å) and four nanoparticle aggregate configurations. Results show that the velocity profile of 14.55 Å nanoparticle size is larger than that of other two nanoparticle sizes. As for four nanoparticles, the nanoparticles clustering as a line leads to the maximum velocity profile, while the nanoparticles clustering as a cube causes the minimum velocity profile. Compared with viscosity, nanoparticle aggregation has a greater effect on the velocity profile. When the nanoparticles are evenly distributed, the influence of viscosity on velocity profiles is dominant. Otherwise, the aggregation, aggregate configuration, and distribution of nanoparticles have a dominant impact on the flow characteristics of nanofluids.

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Section: The Model and Methods Of Calculating Viscositymentioning

confidence: 99%

The effect of nanoparticle size and nanoparticle aggregation on the flow characteristics of nanofluids by molecular dynamics simulation

Bao

Zhong

Jie

et al. 2019

Advances in Mechanical Engineering

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“…It has been observed in the past that pseudopotential theory in its various forms (local and non-local) has been used as a successful tool to understand various physical properties of solids as well as liquids and metallic alloys [7][8][9][10][11][12]. Using pseudopotential approach one can have the knowledge of thermodynamic properties at higher temperatures even for complicated metals such as transition and rare earth metals [13,14].…”

Section: Introductionmentioning

confidence: 99%

Study of lattice dynamics and mechanical properties of Pd and Pt using pseudopotential formulism

Bhatia

Gajjar²

2022

Phys. Scr.

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In the present study, the study of lattice dynamics, lattice mechanical and some thermodynamic properties for Pd and Pt has been carried out by employing a new form of pseudopotential. The purpose of this study is to verify whether our approach along with the newly constructed form of pseudopotential is capable enough for the understanding of physical properties of transition metals. Present results are compared with experimental findings and other available theoretical results. Our results are in reasonably good agreement with experimental results which proves that the present proposed method is better for the theoretical understanding of lattice dynamics.

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Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: Experimental investigation and molecular dynamics simulation

Hao

et al. 2023

Journal of Environmental Chemical Engineering

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Shear viscosities of liquid sodium and potassium using Green-Kubo and “first principles” pseudopotential formalisms

Cited by 5 publications

References 45 publications

The effect of nanoparticle size and nanoparticle aggregation on the flow characteristics of nanofluids by molecular dynamics simulation

The effect of nanoparticle size and nanoparticle aggregation on the flow characteristics of nanofluids by molecular dynamics simulation

Study of lattice dynamics and mechanical properties of Pd and Pt using pseudopotential formulism

Effect of TiO2 nanoparticles on the mass transfer process of absorption of toluene: Experimental investigation and molecular dynamics simulation

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