The computational study of nanoparticles shape effects on thermal behavior of H2O-Fe nanofluid: A molecular dynamics approach

Shi, Yunhong; Abidi, Awatef; Khetib, Yacine; Zhang, Long; Sharifpur, Mohsen; Cheraghian, Goshtasp

doi:10.1016/j.molliq.2021.117093

Cited by 24 publications

(5 citation statements)

References 45 publications

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“…The electrostatic energy and van der Waals energy are calculated using eqs and , respectively. The simulation parameters are detailed in Table . , The rigidity of water molecules is maintained by using the shake command. The interaction between the oxygen–iron atoms is described through the L-J potential with a cutoff radius of 12 Å. ϕ LJ = 4 ε i j [ true( σ i j r i j true) 12 − true( σ i j r i j true) 6 ] ϕ elec = 1 4 π ε r ε 0 q i q j r i j …”

Section: Methodsmentioning

confidence: 99%

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A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

Bai,

Zhao,

Zhou

et al. 2024

Langmuir

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In this paper, the bubble nucleation process of water was studied by molecular dynamics (MD) simulation. The nucleation mechanism of water on a grooved substrate was revealed from the perspective of hydrogen bond and energy change, and the effect of system pressure on nucleation was studied. The results show that the process of bubble nucleation of water molecules is essentially a process in which the thermal motion of water molecules gradually intensifies and the hydrogen bond continues to break with the increase in kinetic energy. As the hydrogen bond breaks, the kinetic energy of the water molecules is continuously converted to intermolecular potential energy. By analyzing the composition of the hydrogen bond energy, it is found that the electrostatic energy is much greater than the van der Waals energy, so the water nucleation process mainly overcomes the electrostatic force between molecules. With the gradual increase of pressure, although the kinetic energy distribution of molecules does not change significantly, it will cause the potential energy of water molecules to decrease significantly and then lead to the increase of the energy barrier that needs to be crossed for nucleation. Meanwhile, the rise of the nucleation barrier may result in the absence of obvious initial vapor nuclei inside the liquid so that the number of hydrogen bonds cannot be rapidly reduced, which is not conducive to boiling nucleation. The results of this study provide important implications for further understanding of the nucleate boiling process of water.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

Bai,

Zhao,

Zhou

et al. 2024

Langmuir

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“…Ghobadi and Hassankolaei [44] examined nanoparticle shape effect on magnetize-hybrid nanofluid flow along a stretching cylinder considering heat source, viscous dissipation, thermal radiation, and convective boundary condition. Some more outstanding research studies on nanoparticles shape effects on nanofluid/hybrid nanofluid are published by Hamid et al [45], Ghadikolaei and Gholinia [46], Izadi et al [47], Shi et al [48], and Mathew et al [49].…”

Section: Introductionmentioning

confidence: 99%

Featuring the Hall effect and variable thermal conductivity on magnetized hybrid nanoliquid flow for three distinct shapes of nanoparticles: A comparative study

2022

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The purpose of this work is to capture the circumstances of variable thermal conductivity and the Hall effect on the three-dimensional rotating flow of hybrid nanofluid towards a bidirectional stretching sheet. The hybrid nanofluid is made by suspending nanometer-sized copper (Cu) and alumina (Al 2 O 3 ) nanoparticles in the base liquid water (H 2 O). The sheet is immersed in a Darcy porous medium. The flow is induced by both stretching of the sheet and thermal buoyancy force due to free convection. Further, nonlinear thermal radiation, frictional and Joule heating are prevalent in the temperature field. The surface boundary also imposes two constraints, namely velocity slip and convective heating. Another aspect of this analysis is to examine the impact of different shapes of copper and alumina nanoparticles on temperature distribution. For that, three variants, namely, spherical, blade, and lamina of nanoparticles shape, are considered. The resulting nonlinear differential equations are tackled by using Runge-Kutta-Fehlberg and secant methods-based shooting technique. A detailed discussion on the physical impacts of various relevant parameters over velocity, temperature, local skin friction coefficients and Nusselt number is carried out with the help of graphs. Primary and secondary velocities of the hybrid nanofluid are accelerated for growing values of Hall current parameter, whereas the reverse trend is noticed w.r.t. velocity slip and suction parameters. Moreover, the hybrid nanofluid temperature profile has a direct relation with viscous dissipation and thermal radiation parameters. This research may have important applications in high-and low-temperature operations, paints, space technologies, medications, cosmetics, conductive coatings, and so forth.

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“…Since the early proposal of Choi [15] to use nanofluids as alternative heat transfer media, many studies have been conducted to identify parameters that affecting their effective thermal conductivity. Shi Y. et al [16] used a molecular dynamic simulation to study the shape effects of iron nanoparticles added to water on the thermal performance of the resulting nanofluid. They concluded that spherical iron nanoparticles could improve the thermal conductivity significantly to achieve a value of 1.35 W/m.K.…”

Section: Introductionmentioning

confidence: 99%

Al2O3–H2O nanofluids for cooling PEM fuel cells: A critical assessment

Zeiny

Al-Baghdadi

Arear

et al. 2022

International Journal of Hydrogen Energy

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The computational study of nanoparticles shape effects on thermal behavior of H2O-Fe nanofluid: A molecular dynamics approach

Cited by 24 publications

References 45 publications

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

A Study on Hydrogen Bonding and Energy Variation during Bubble Nucleation in Water on a Grooved Substrate by Molecular Dynamics Simulation

Featuring the Hall effect and variable thermal conductivity on magnetized hybrid nanoliquid flow for three distinct shapes of nanoparticles: A comparative study

Al2O3–H2O nanofluids for cooling PEM fuel cells: A critical assessment

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