Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics

Carrillo‐Berdugo, Iván; Grau‐Crespo, Ricardo; Zorrilla, David; Navas, Javier

doi:10.1016/j.molliq.2020.115217

Cited by 32 publications

(21 citation statements)

References 40 publications

(46 reference statements)

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“…We provide insights into this issue by assessing the impact of the interfacial molecular layering on thermal conductivity and dynamic viscosity via classical molecular dynamics (MD) simulations. This phenomenon was already proven to exist and to play a key role in the anomalous enhancement of specific heat for these nanofluids, 20 but we demonstrate here that its effect goes beyond the impact on the specific heat.…”

Section: ■ Introductionsupporting

confidence: 51%

“…We previously proved that such an interfacial layer exists via density functional theory simulations 19 and assessed how and how much it impacts the specific heat via MD simulations. 20 A similar analysis in terms of the transport properties is presented later in this paper.…”

Section: ■ Introductionmentioning

confidence: 74%

“…Also, we parametrized a unique Morse potential from ab initio calculations for the interaction between Pd atoms on the surface and C atoms of the chemisorbed BF molecules in nanofluid models. 20 This is important, as the interfacial potential parameters were previously reported to be of great significance in order to correctly simulate heat transport in solid−liquid systems with the Green−Kubo method. 28 The Lorentz−Berthelot combining rules are used to parameterize the Lennard-Jones potential for pairwise interactions between odd atoms.…”

Section: ■ Introductionmentioning

confidence: 99%

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Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

Carrillo‐Berdugo

Estellé

Sani

et al. 2021

ACS Sustainable Chem. Eng.

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Concentrating solar power (CSP) technology can become a very valuable contributor to the transformation and decarbonization of our energy landscape, but for this technology to overcome the barrier towards market deployment, significant enhancements in the solar-to-thermal-toelectric energy conversion efficiency are needed. Here, an in-depth experimental analysis of the optical and transport properties of Pd-containing aromatic oil-based nanofluids is presented, with promising results for their prospective use as volumetric absorbers and heat transfer fluids in next-generation parabolic-trough CSP plants. A 0.030 wt.% concentration of Pd nanoplates increases sunlight extinction by 90% after 20 mm propagation length and thermal conductivity by 23.5% at 373 K, which is enough to increase the overall system efficiency up to 45.3% and to reduce pumping requirements by 20%, with minimum increases in the collector length. In addition to that, molecular dynamics simulations are used to gain atomistic-level insights about the heat and momentum transfer in these nanofluids, with a focus on the role played by the solidliquid interface in these phenomena. Molecules chemisorbed at the interface behave as a shelterlike boundary that hinders heat conduction, as a high thermal resistance path, and minimizes the impact of the solid on dynamic viscosity, as it weakens the interactions between the nanoplate and the surrounding non-adsorbed fluid molecules.

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Section: ■ Introductionsupporting

confidence: 51%

Section: ■ Introductionmentioning

confidence: 74%

Section: ■ Introductionmentioning

confidence: 99%

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Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

Carrillo‐Berdugo

Estellé

Sani

et al. 2021

ACS Sustainable Chem. Eng.

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“…4 ). This behavior would be considered in a way similar to particles being dispersed inside the base fluids [49] , [50] , [51] , [52] , [53] , [54] , [55] , [56] , [57] , [58] , [59] . Hence the atomic behavior arises from virus destruction in the aqueous environment.…”

Section: Discussion and Resultsmentioning

confidence: 99%

The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach

Guo

Bajuri

Alrabaiah

et al. 2021

Journal of Molecular Liquids

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The coronavirus pandemic is caused by intense acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Identifying the atomic structure of this virus can lead to the treatment of related diseases in medical cases. In the current computational study, the atomic evolution of the coronavirus in an aqueous environment using the Molecular Dynamics (MD) approach is explained. The virus behaviors by reporting the physical attributes such as total energy, temperature, potential energy, interaction energy, volume, entropy, and radius of gyration of the modeled virus are reported. The MD results indicated the atomic stability of the simulated virus significantly reduced after 25.33 ns. Furthermore, the volume of simulated virus changes from 182397 Å 3 to 372589 Å 3 after t=30 ns. This result shows the atomic interaction between various atoms in coronavirus structure decreases in the vicinity of H 2 O molecules. Numerically, the interaction energy between virus and aqueous environment converges to -12387 eV and -251 eV values in the initial and final time steps of the MD study procedure, respectively.

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“…Li et al 42 established MD model for the SiO 2 -Solar Salt nanofluids and studied the mechanism of increasing the TC of MSBNFs by considering the structure and density of the interface layer and the interface thermal resistance, and highlighted the correlation between the potential energy and the TC enhancement. Berdugo et al 43 evaluated the contribution of the interface layer to the increase in the SHC of MSBNFs, and concluded the SHC enhancement had three sources: surface, interfacial layer, and mesolayer storage. Huang et al 44 and Choi et al 45 incorporated the thermophysical properties of interface layer as a separate item in predicting the SHC and TC of MSBNFs, and concluded that the interface layer had a great contribution to the overall thermal properties of MSBNFs.…”

Section: Introductionmentioning

confidence: 99%

Effects of interface layer on the thermophysical properties of solar salt‐SiO ₂ nanofluids: A molecular dynamics simulation

Rao

Wang

et al. 2021

Int J Energy Res

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The microstructure and behaviors of the interface layer around the nanoparticle are strongly related to the overall thermophysical properties of molten salt-based nanofluids (MSBNFs). Understanding this link may enable the advanced heat transfer fluid (HTF) for concentrated solar power and other applications. In this study, a molecular dynamics (MD) model for solar salt (60 wt% NaNO 3 /40 wt% KNO 3 )-SiO 2 nanofluid system is developed to estimate the characteristics of the interface layer and their effects on the overall specific heat capacity (SHC) and effective thermal conductivity (ETC) of MSBNFs. The results show that the SHC and thermal conductivity (TC) of the interface layer in MSBNFs are, respectively, 1.44-1.85 and 1.05-1.97 times higher than those of pure solar salt. The SHC of the interface layer has a significant effect on the overall SHC of the MSBNFs, but the interface layer is not the dominant influencing factor for the ETC enhancement of MSBNFs and thus has less effect on the overall ETC.

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Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics

Cited by 32 publications

References 40 publications

Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach

Effects of interface layer on the thermophysical properties of solar salt‐SiO ₂ nanofluids: A molecular dynamics simulation

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Interfacial molecular layering enhances specific heat of nanofluids: Evidence from molecular dynamics

Cited by 32 publications

References 40 publications

Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

The investigation of energy management and atomic interaction between coronavirus structure in the vicinity of aqueous environment of H2O molecules via molecular dynamics approach

Effects of interface layer on the thermophysical properties of solar salt‐SiO 2 nanofluids: A molecular dynamics simulation

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Effects of interface layer on the thermophysical properties of solar salt‐SiO ₂ nanofluids: A molecular dynamics simulation