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Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids. / Loya, Adil; Ren, Guogang; Najib, Antash; Aziz, Fahad; Khan, Asif; Luo, Kun.

In: Beilstein Journal of Nanotechnology, Vol. 2022, No. 13, 24254284, 07.07.2022, p. 620-628.

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Loya, Adil ; Ren, Guogang ; Najib, Antash ; Aziz, Fahad ; Khan, Asif ; Luo, Kun. / Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids. In: Beilstein Journal of Nanotechnology. 2022 ; Vol. 2022, No. 13. pp. 620-628.

Bibtex

@article{4c1c5f14d6e54bcfa8a517ad9e8c61c6,
title = "Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids",
abstract = "The addition of metal oxide nanoparticles to fluids has been used as a means of enhancing the thermal conductive properties of base fluids. This method formulates a heterogeneous fluid conferred by nanoparticles and can be used for high-end fluid heat-transfer applications, such as phase-change materials and fluids for internal combustion engines. These nanoparticles can enhance the properties of both polar and nonpolar fluids. In the current paper, dispersions of nanoparticles were carried out in hydrocarbon and aqueous-based fluids using molecular dynamic simulations (MDS). The MDS results have been validated using the autocorrelation function and previous experimental data. Highly concurrent trends were achieved for the obtained results. According to the obtained results of MDS, adding CuO nanoparticles increased the thermal conductivity of water by 25% (from 0.6 to 0.75 W·m-1·K−1). However, by adding these nanoparticles to hydrocarbon-based fluids (i.e., alkane) the thermal conductivity was increased three times (from 0.1 to 0.4 W·m−1·K−1). This approach to determine the thermal conductivity of metal oxide nanoparticles in aqueous and nonaqueous fluids using visual molecular dynamics and interactive autocorrelations demonstrate a great tool to quantify thermophysical properties of nanofluids using a simulation environment. Moreover, this comparison introduces data on aqueous and nonaqueous suspensions in one study.",
keywords = "alkanes, thermal conductivity, nanoparticles, molecular dynamics simulation, aqueous solutions, CuO, hydrocarbon solutions",
author = "Adil Loya and Guogang Ren and Antash Najib and Fahad Aziz and Asif Khan and Kun Luo",
note = "{\textcopyright} 2022 Loya et al.; licensee Beilstein-Institut. This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement, which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0). ",
year = "2022",
month = jul,
day = "7",
doi = "10.3762/bjnano.13.54",
language = "English",
volume = "2022",
pages = "620--628",
journal = "Beilstein Journal of Nanotechnology",
number = "13",

}

RIS

TY - JOUR

T1 - Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids

AU - Loya, Adil

AU - Ren, Guogang

AU - Najib, Antash

AU - Aziz, Fahad

AU - Khan, Asif

AU - Luo, Kun

N1 - © 2022 Loya et al.; licensee Beilstein-Institut. This is an open access article licensed under the terms of the Beilstein-Institut Open Access License Agreement, which is identical to the Creative Commons Attribution 4.0 International License (https://creativecommons.org/licenses/by/4.0).

PY - 2022/7/7

Y1 - 2022/7/7

N2 - The addition of metal oxide nanoparticles to fluids has been used as a means of enhancing the thermal conductive properties of base fluids. This method formulates a heterogeneous fluid conferred by nanoparticles and can be used for high-end fluid heat-transfer applications, such as phase-change materials and fluids for internal combustion engines. These nanoparticles can enhance the properties of both polar and nonpolar fluids. In the current paper, dispersions of nanoparticles were carried out in hydrocarbon and aqueous-based fluids using molecular dynamic simulations (MDS). The MDS results have been validated using the autocorrelation function and previous experimental data. Highly concurrent trends were achieved for the obtained results. According to the obtained results of MDS, adding CuO nanoparticles increased the thermal conductivity of water by 25% (from 0.6 to 0.75 W·m-1·K−1). However, by adding these nanoparticles to hydrocarbon-based fluids (i.e., alkane) the thermal conductivity was increased three times (from 0.1 to 0.4 W·m−1·K−1). This approach to determine the thermal conductivity of metal oxide nanoparticles in aqueous and nonaqueous fluids using visual molecular dynamics and interactive autocorrelations demonstrate a great tool to quantify thermophysical properties of nanofluids using a simulation environment. Moreover, this comparison introduces data on aqueous and nonaqueous suspensions in one study.

AB - The addition of metal oxide nanoparticles to fluids has been used as a means of enhancing the thermal conductive properties of base fluids. This method formulates a heterogeneous fluid conferred by nanoparticles and can be used for high-end fluid heat-transfer applications, such as phase-change materials and fluids for internal combustion engines. These nanoparticles can enhance the properties of both polar and nonpolar fluids. In the current paper, dispersions of nanoparticles were carried out in hydrocarbon and aqueous-based fluids using molecular dynamic simulations (MDS). The MDS results have been validated using the autocorrelation function and previous experimental data. Highly concurrent trends were achieved for the obtained results. According to the obtained results of MDS, adding CuO nanoparticles increased the thermal conductivity of water by 25% (from 0.6 to 0.75 W·m-1·K−1). However, by adding these nanoparticles to hydrocarbon-based fluids (i.e., alkane) the thermal conductivity was increased three times (from 0.1 to 0.4 W·m−1·K−1). This approach to determine the thermal conductivity of metal oxide nanoparticles in aqueous and nonaqueous fluids using visual molecular dynamics and interactive autocorrelations demonstrate a great tool to quantify thermophysical properties of nanofluids using a simulation environment. Moreover, this comparison introduces data on aqueous and nonaqueous suspensions in one study.

KW - alkanes

KW - thermal conductivity

KW - nanoparticles

KW - molecular dynamics simulation

KW - aqueous solutions

KW - CuO

KW - hydrocarbon solutions

U2 - 10.3762/bjnano.13.54

DO - 10.3762/bjnano.13.54

M3 - Article

C2 - 35874439

VL - 2022

SP - 620

EP - 628

JO - Beilstein Journal of Nanotechnology

JF - Beilstein Journal of Nanotechnology

IS - 13

M1 - 24254284

ER -