Molecular dynamics simulation study of rheological properties of CuO–water nanofluid

Loya, Adil; Ren, Guogang

doi:10.1007/s10853-015-8963-7

Cited by 27 publications

(20 citation statements)

References 34 publications

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“…In this work, the diffusion behavior of molecules could be described by mean square displacement (MSD) . After MD simulation, the MSD and diffusion coefficient ( D ) of O 2 can be acquired by the following equations

MSD = < {(||, r_{i} false(t false) - r_{i} false(0 false))}^{2} >

D = \frac{1}{6 N} lim_{t \to \infty} \frac{d}{dt} \sum_{i =1}^{N} < {(||, r_{i} false(t false) - r_{i} false(0 false))}^{2} >

where i is the diffusing atom, N is the total number of diffusing atoms i , r i (0), and r i ( t ) are the initial and final position vector of diffusing atoms i over the time interval t .…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

The Relationship between Specific Structure and Gas Permeability of Bromobutyl Rubber: A Combination of Experiments and Molecular Simulations

Cai

You

Zhao

et al. 2019

Macro Theory & Simulations

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The relationship between the specific structure and gas permeability of brominated poly(isobutylene‐co‐isoprene) rubber (BIIR) is investigated by a combination method of both experiments and molecular simulation. It is found that the various content of secondary allyl bromide isoprene (SABI) units exert an effect on transport behavior, including both diffusion and solution behavior of small molecule in BIIR, glass transition temperature, and vulcanization characteristics. The results show that a minimum value of permeability coefficient exists with the increase of SABI content. Moreover, more SABI in BIIR will lead to a rise in glass transition temperature and curing rate. It means that the gas permeability of BIIR can be further improved by adjusting composition of the copolymer BIIR. Meanwhile, this research may also provide useful information for understanding the penetration mechanism of oxygen in the BIIR matrix and supply a theoretical tool for designing high air tightness rubber materials.

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MSD = < {(||, r_{i} false(t false) - r_{i} false(0 false))}^{2} >

D = \frac{1}{6 N} lim_{t \to \infty} \frac{d}{dt} \sum_{i =1}^{N} < {(||, r_{i} false(t false) - r_{i} false(0 false))}^{2} >

where i is the diffusing atom, N is the total number of diffusing atoms i , r i (0), and r i ( t ) are the initial and final position vector of diffusing atoms i over the time interval t .…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

The Relationship between Specific Structure and Gas Permeability of Bromobutyl Rubber: A Combination of Experiments and Molecular Simulations

Cai

You

Zhao

et al. 2019

Macro Theory & Simulations

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“…The need of combining nanoparticles with fluid was necessary for enhancing the properties of the base fluid. Addition of nanoparticles to the base fluid helps in altering and optimizing properties such as physiochemical [1], thermo-physical [2], rheological [2][3][4], etc. ; to give a new composite performance.…”

Section: Background Knowledgementioning

confidence: 99%

“…Currently, there are various simulation of nanofluids, for example; CuO, TiO 2 and CeO 2 nanoparticle dispersion in water [3,4]; furthermore, there are also studies of dispersing nanoparticles in hydrocarbons [28]. By having two different simulation strategies, a perspectives and robust methodology can be formulated.…”

Section: Simulations Of Nanofluidsmentioning

confidence: 99%

“…In addition to above, further rheological analysis of CuO nanoparticles in straight chain alkanes [28] and water [4] and CeO 2 in water [3] was carried out by Loya et al For conducting these simulations, molecular dynamics was used and studies provided highly accurate results of viscosity to experimental findings.…”

Section: Rudyak and Krasnolutskii Later On Worked On Aluminium And LImentioning

confidence: 99%

“…VMD has option for analysing the radial distribution function (RDF) and mean square displacement (MSD), they indicate about the agglomeration and dispersion rate, respectively. Representation of OVITO output of molecular dynamics of CuO nanoparticles in water system [4].…”

Section: Properties That Can Be Analysedmentioning

confidence: 99%

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Problems Faced While Simulating Nanofluids

Loya¹

2017

Nanofluid Heat and Mass Transfer in Engineering Problems

Self Cite

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Problems are faced when something is already been adopted for a considerable amount of time-here the problem that is discussed is related with nanofluids. The nanofluids have been considered for different engineering applications since last three decades; however, the work on its simulation has been started since last two decades. With the time, nanofluid simulations are increasing as compared to experimental testing. Researchers conducting nanofluid simulations do find difficulties and problems while trying to simulate this system. In addition to this, most of the time researchers are unaware of some basic problems and they find themselves stuck in relentless difficulties. Most of the time, these problems are very basic and can waste a lot of useful time of a research. Therefore, this chapter introduces some fundamental problems which a researcher can find while simulating nanofluids and with a simple way of dealing with it. Moreover, the chapter withholds lots of information regarding the way to design and to model a nanofluid system. Not only this, it also tends to elaborate the nanofluid simulation methodology in a precise manner. Moreover, the literature shows that nanofluid simulation has gained high consideration since last two decades, as experimental techniques are out of reach for everyone. In addition to experimental techniques, they are expensive, time-consuming and require high skills. However, it seems the simulation is picking pace with the due time and is considerably being adopted by the expertise dealing with nanofluids. This opens a high prospect of simulating nanofluids in future. Nevertheless, it seems there will be user-friendly software to conduct nanofluid simulations. Finally, issues and their resolution have also been conveyed which is the main aspect of this topic.

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Molecular Dynamics Simulations of the Effects of a Nanoparticle Surface Adsorption Layer on the Thermal Conductivity of a Cu–Ar Nanofluid

et al. 2021

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Molecular dynamics simulation study of rheological properties of CuO–water nanofluid

Cited by 27 publications

References 34 publications

The Relationship between Specific Structure and Gas Permeability of Bromobutyl Rubber: A Combination of Experiments and Molecular Simulations

The Relationship between Specific Structure and Gas Permeability of Bromobutyl Rubber: A Combination of Experiments and Molecular Simulations

Problems Faced While Simulating Nanofluids

Molecular Dynamics Simulations of the Effects of a Nanoparticle Surface Adsorption Layer on the Thermal Conductivity of a Cu–Ar Nanofluid

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