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Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations

Correlations of the shear viscosity of quartz nanofluids with particle concentration, particle size, and temperature were investigated with molecular dynamics simulations and density functional theory (DFT) calculations. A new understanding to the experimentally concluded correlations was addressed...

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Autores principales: Lou, Zhaoyang, Cheng, Chen, Cui, Yingqi, Tian, Hao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203409/
https://www.ncbi.nlm.nih.gov/pubmed/35708874
http://dx.doi.org/10.1007/s00894-022-05177-w
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author Lou, Zhaoyang
Cheng, Chen
Cui, Yingqi
Tian, Hao
author_facet Lou, Zhaoyang
Cheng, Chen
Cui, Yingqi
Tian, Hao
author_sort Lou, Zhaoyang
collection PubMed
description Correlations of the shear viscosity of quartz nanofluids with particle concentration, particle size, and temperature were investigated with molecular dynamics simulations and density functional theory (DFT) calculations. A new understanding to the experimentally concluded correlations was addressed in terms of microscopic particle–water interfacial interaction in three aspects. First, the viscosity of quartz nanofluids at different particle concentrations, particle sizes, and temperatures were simulated using the equilibrium molecular dynamics simulations method to reproduce the experimental observations. At the same particle size, the nanofluid viscosity decreases significantly with temperature and increases with nanoparticle volume concentration, and at the same volume concentration, the nanofluid viscosity increases with the decrease of particle size. Second, DFT calculations confirm a stronger particle–water interaction than that among water molecules. The important role of particle–water interaction in the viscosity determination of nanofluids was revealed. Finally, a correlation was proposed to fit the simulated results and compared with earlier two-parameter correlations. One parameter in the correlation is indeed a constant, while the other is a function of SiO(2)–water interaction energy. Our study proposes a physical basis for the experimentally concluded correlations on the viscosity of nanofluids. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-022-05177-w.
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spelling pubmed-92034092022-06-18 Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations Lou, Zhaoyang Cheng, Chen Cui, Yingqi Tian, Hao J Mol Model Original Paper Correlations of the shear viscosity of quartz nanofluids with particle concentration, particle size, and temperature were investigated with molecular dynamics simulations and density functional theory (DFT) calculations. A new understanding to the experimentally concluded correlations was addressed in terms of microscopic particle–water interfacial interaction in three aspects. First, the viscosity of quartz nanofluids at different particle concentrations, particle sizes, and temperatures were simulated using the equilibrium molecular dynamics simulations method to reproduce the experimental observations. At the same particle size, the nanofluid viscosity decreases significantly with temperature and increases with nanoparticle volume concentration, and at the same volume concentration, the nanofluid viscosity increases with the decrease of particle size. Second, DFT calculations confirm a stronger particle–water interaction than that among water molecules. The important role of particle–water interaction in the viscosity determination of nanofluids was revealed. Finally, a correlation was proposed to fit the simulated results and compared with earlier two-parameter correlations. One parameter in the correlation is indeed a constant, while the other is a function of SiO(2)–water interaction energy. Our study proposes a physical basis for the experimentally concluded correlations on the viscosity of nanofluids. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-022-05177-w. Springer Berlin Heidelberg 2022-06-16 2022 /pmc/articles/PMC9203409/ /pubmed/35708874 http://dx.doi.org/10.1007/s00894-022-05177-w Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Original Paper
Lou, Zhaoyang
Cheng, Chen
Cui, Yingqi
Tian, Hao
Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title_full Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title_fullStr Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title_full_unstemmed Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title_short Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
title_sort interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9203409/
https://www.ncbi.nlm.nih.gov/pubmed/35708874
http://dx.doi.org/10.1007/s00894-022-05177-w
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AT cuiyingqi interfacialinteractiondrivenrheologicalpropertiesofquartznanofluidsfrommoleculardynamicssimulationsanddensityfunctionaltheorycalculations
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