Molecular dynamics simulation on flow behaviors of nanofluids confined in nanochannel

Cui, Wenzheng; Shen, Zhaojie; Yang, Jianguo; Wu, Shaohua

doi:10.1016/j.csite.2015.03.007

Cited by 38 publications

(12 citation statements)

References 39 publications

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“…As an alternative to the limitations of continuum-based approaches, molecular dynamics simulations have become as effective tool in analyzing the rheological behavior of the molecular level pattern transfer processes [22]. By adopting this method, Cui et al [23] investigated the flow behaviors of nanofluids confined in nanochannel under different shear velocities. Xu at el.…”

Section: Introduction mentioning

confidence: 99%

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Zhou

Fang

Cao³

2021

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In this study, the rheological properties and physical significations of an incompressible viscoelastic (inCVE) the inCVE model was investigated by employing molecular dynamics calculations. Polypropylene (PP) and polystyrene (PS) polymers were selected as candidate materials, the corresponding cell models consisting of five chains of 80 (PP) and 30 (PS) units were built successively. The energy minimization and anneal treatment were launched to optimize the unfavorable structures. The periodic boundary condition, COMPASS force field and the Velocity-Verlet algorithm were employed to calculate the shear flow behavior of chains. The sample data were collected and fitted based on the Matlab platform, and the analysis of the variance (ANOVA) method was performed to determine the validity of the model. Experimental results reveal that the inCVE model matches well with the pseudo-plastic fluids. Compared with the Ostwald-de Waele power law model and Cross model, it is effective and robust, and exhibits a three-stage rheological characteristic. Moreover, it characterizes the stress yield, activation energy, temperature dependence and viscoelastic response of polymers.

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Section: Introduction mentioning

confidence: 99%

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Zhou

Fang

Cao³

2021

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“…Recently, computer simulations have been widely used to describe the local properties of confined fluids, such as the molecular dynamics (MD), Grand canonical Monte Carlo (GCMC) simulation, Gibbs ensemble Monte Carlo (GEMC) simulation and Configurational-bias Monte Carlo simulation (CBMC). ,,− Vishnyakov et al (2001) studied the critical properties of the Lennard-Jones (LJ) fluid in slit-like pores with different widths using GEMC and lattice gas models . They found the linear dependence of the critical temperature on the inverse pore width and the critical temperature dependence strongly on the strength of the solid–fluid interactions.…”

Section: Introductionmentioning

confidence: 99%

Phase Equilibria of Confined Fluids in Nanopores of Tight and Shale Rocks Considering the Effect of Capillary Pressure and Adsorption Film

Dong

Liu

Hou

et al. 2016

Ind. Eng. Chem. Res.

166

109

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Because of the effect of nanoscale confinement, the phase behavior of fluids confined in nanopores differs significantly from that observed in a PVT cell. In this paper, the cubic Peng–Robinson equation of state (EOS) is coupled with capillary pressure equation and adsorption theory to investigate and represent the phase equilibria of pure components and their mixtures in cylindrical nanopores. The shift of critical properties is also taken into account. Because of the effect of an adsorption film, an improved Young–Laplace equation is adopted to simulate capillarity instead of the conventional equation. For the adsorption behavior, the experimental data of the adsorbent of silicalite are used to represent the adsorption behavior of hydrocarbons in nanopores. Then a prediction process for the behavior of methane, n-butane, n-pentane, n-hexane and their mixtures are performed. Furthermore, the results are compared against the available experimental data to validate the accuracy of this scheme. An actual Eagle Ford oil is also used to examine the performance of our scheme. Results indicate that the presence of an adsorption film can further increase the vapor–liquid equilibrium constant (K-value) and capillary pressure of the confined pure-component fluid, especially in the nanopores with a few nanometers. The smaller the nanopore radius, the higher the deviation between the actual K-value and the estimated value. The capillary pressure presents a bilinear relationship with the pore radius in a log–log plot. For a binary mixture, it is observed the higher the difference between the two components, the stronger the nanopore confinement effects. For a multicomponent mixture and the real Eagle Ford oil, as the pore radius reduces, the bubble point pressure is depressed and the dew point pressure is increased. When the adsorption film is neglected, the bubble point pressure is overestimated, and the dew point pressure is underestimated. For the Eagle Ford oil, when the nanopore radius is higher than about 100 nm, the behavior approaches the bulk value and the influence of nanopore confinement can be neglected. The depression of bubble point pressure of an Eagle Ford oil reservoir well explains the behavior of a long-lasting flat producing gas/oil ratio (GOR). The phase behavior of tight oil plays an important role in reserve evaluation and development process of tight oil reservoirs. This study will shed some important insights on the phase behavior of tight oil in nanopores.

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“…There are a number of typical base fluids used for heat transfer application such as water, ethylene glycol, ethanol, methanol, dimethyl formamide, polyalfaolefin, oils, etc. [6][7][8][9][10][11][12][13]. Ferrofluids or magnetic fluids are stable colloidal homogeneous suspensions of magnetic NPs (~10 nm in diameter) in an aqueous or a non-aqueous carrier liquid [14].…”

Section: Introductionmentioning

confidence: 99%

Carbon-coated Fe₃O₄core–shell super-paramagnetic nanoparticle-based ferrofluid for heat transfer applications

et al. 2021

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Molecular dynamics simulation on flow behaviors of nanofluids confined in nanochannel

Cited by 38 publications

References 39 publications

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Phase Equilibria of Confined Fluids in Nanopores of Tight and Shale Rocks Considering the Effect of Capillary Pressure and Adsorption Film

Carbon-coated Fe₃O₄core–shell super-paramagnetic nanoparticle-based ferrofluid for heat transfer applications

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Molecular dynamics simulation on flow behaviors of nanofluids confined in nanochannel

Cited by 38 publications

References 39 publications

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

Phase Equilibria of Confined Fluids in Nanopores of Tight and Shale Rocks Considering the Effect of Capillary Pressure and Adsorption Film

Carbon-coated Fe3O4core–shell super-paramagnetic nanoparticle-based ferrofluid for heat transfer applications

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Carbon-coated Fe₃O₄core–shell super-paramagnetic nanoparticle-based ferrofluid for heat transfer applications