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Particle size and temperature effects on thermal conductivity of aqueous Ag nanofluids: modelling and simulations using classical molecular dynamics

  • Regular Article – Atomic and Molecular Collisions
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Abstract

In the current study, we employ molecular dynamics simulations to explain how the addition of metallic (Ag) nanoparticles to an aqueous nanofluid increased the thermal conductivity with temperature. Through the Green–Kubo framework, equilibrium molecular dynamics simulations have been used to determine the thermal conductivity in the presence of metallic spherical nanoparticles of Ag. Furthermore, as system temperature rises, thermal conductivity rises as well. It has been calculated how likely it is to find a particle at a certain distance using the radial distribution function. Atom movements are amplified, according to mean square displacement investigations for the liquid and solid phases in base fluids. The rectified heat current correlation function makes a prediction regarding the thermal conductivity. For stability analysis, total kinetic energy, average running kinetic energy, potential energy, and total energy have all been investigated.

Graphical abstract

a Geometric structure of a water molecule in SPC/E model and an Ag nanoparticle, b Initial and intermediate snapshots of the model of a Spherical Ag nanoparticle in water with periodic boundary conditions in 3 dimensions. The red, yellow, and blue dots correspond to hydrogen, oxygen, and Ag atoms

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Data Availability Statement

This manuscript has associated data in a data repository. [Authors’ comment: The data that support the findings of this study are available from the corresponding author upon reasonable request. The datasets generated during and/or analyzed during the current study are available from the corresponding authors on reasonable request].

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Acknowledgements

Authors acknowledge a financial grant from P.R.G. and DST-PURSE University of Kalyani.

Author contribution

SP Shit: Conceptualization, Methodology, Software. N.K. Ghosh: Writing original draft. S Pal: Supervision, & editing. K Sau: Visualization, Investigation.

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Authors and Affiliations

  1. Department of Physics, University of Kalyani, Kalyani, Nadia, West Bengal, 7412352, India

    Sakti Pada Shit, N. K. Ghosh & Sudipta Pal

  2. Mathematics for Advanced Materials Open Innovation Laboratory (MathAM-OIL), National Institute of Advanced Industrial Science and Technology (AIST), c/o Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, 980-8577, Japan

    Kartik Sau

Authors
  1. Sakti Pada Shit
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  2. N. K. Ghosh
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Correspondence to Sakti Pada Shit.

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Shit, S.P., Ghosh, N.K., Pal, S. et al. Particle size and temperature effects on thermal conductivity of aqueous Ag nanofluids: modelling and simulations using classical molecular dynamics. Eur. Phys. J. D 76, 238 (2022). https://doi.org/10.1140/epjd/s10053-022-00561-w

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