Molecular Dynamic Simulations of a Simplified Nanofluid
Sergis Antonis *, Hardalupas Yannis
The Department of Mechanical Engineering
Imperial College London, London SW7 2AZ, UK
∗E-mail: a.sergis09@imperial.ac.uk
Received:
Received: 04 August 2014; revised: 06 November 2014; accepted: 17 November 2014; published online: 30 December 2014
DOI: 10.12921/cmst.2014.20.04.113-127
Abstract:
This study describes the methodology that was developed to run a Molecular Dynamics Simulation (MDS) code to simulate the behaviour of a single nanoparticle dispersing in a fluid with a temperature gradient. A soft disk model described by the Lennard-Jones potential is used to simulate the system. The nanoparticle is assembled via the use of four subdomains of interatomic interactions and hence presents in full resolution the transfer of energy from the fluid-to-solid-to-fluid subdomains. A cluster computing system (HTCondor) was used to perform a large scale deployment of the MDS code. The obtained showcase results were successfully evaluated using three widely documented tests from the associated literature (Randomness, Radial Distribution and Velocity Autocorrelation Distribution Functions). It was discovered that the nanoparticle travels a larger distance in the fluid than the distance travelled by a fluid molecule (recovery region). The findings were confirmed by calculating the Green-Kubo self-diffusivity coefficient halfway through the simulation at which an enhancement of 156% was discovered in favour of the Nanoparticle. This might be the physical mechanism responsible for the experimentally observed thermal performance enhancement in nanofluids.
Key words:
computational study, heat transfer, HTCondor, MDS, nanofluids, nanoparticles
References:
[1] S.K. Das, S.U.S. Choi, W. Yu, T. Pradeep, Nanofluids: Sci-
ence and Technology. John Wiley & Sons, Inc. NJ, USA
2007.
[2] A. Sergis, Y. Hardalupas, Anomalous heat transfer modes of
nanofluids: a review based on statistical analysis, Nanoscale
Research Letters 6, 391 (2011).
[3] Y. Xuan, Z. Yao, Lattice Boltzmann model for nanofluids,
Heat and Mass Transfer 41, 199-205 (2005).
[4] P. Warrier, A. Teja, Effect of particle size on the thermal
conductivity of nanofluids containing metallic nanoparticles,
Nanoscale Research Letters 6, 247 (2011).
[5] L. Vasiliev, E. Hleb, A. Shnip, D. Lapotko, Bubble genera-
tion in micro-volumes of “nanofluids”, International Journal
of Heat and Mass Transfer 52, 1534-1539 (2009).
[6] S.C. Tzeng, C.W. Lin, K.D. Huang, Heat transfer enhance-
ment of nanofluids in rotary blade coupling of four-wheel-
drive vehicles, Acta Mechanica 179, 11-23 (2005).
[7] S. Soltani, S.G. Etemad, J. Thibault, Pool boiling heat trans-
fer performance of Newtonian nanofluids,
Heat and Mass Transfer 45, 1555-1560 (2009).
[8] J.N.N. Quaresma, E.N. Macedo, H.M. Da Fonseca,H.R.B. Or-
lande, R.M. Cotta, An Analysis of Heat Conduction Models
for Nanofluids, Heat Transfer Engineering 31, 1125-1136
(2010).
[9] S.M.S. Murshed, K.C. Leong, C. Yang, A combined model
for the effective thermal conductivity of nanofluids, Applied
Thermal Engineering 29, 2477-2483 (2009).
[10] S.M.S. Murshed, K.C. Leong, C. Yang, Investigations of ther-
mal conductivity and viscosity of nanofluids,
International Journal of Thermal Sciences 47, 560-568 (2008).
[11] H. Kim, M. Kim, Experimental study of the characteristics
and mechanism of pool boiling CHF enhancement using
nanofluids, Heat and Mass Transfer 45, 991-998 (2007).
[12] P. Keblinski, R. Prasher,J. Eapen, Thermal conductance of
nanofluids: is the controversy over? Journal of Nanoparticle
Research 10, 1089-1097 (2008).
[13] J.-Y. Jung, J.Y. Yoo, Thermal conductivity enhancement of
nanofluids in conjunction with electrical double layer (EDL),
International Journal of Heat and Mass Transfer, 52, 525-528
(2009).
[14] K.S. Hwang, S.P. Jang, S.U.S. Choi, Flow and convective
heat transfer characteristics of water-based Al2 O3 nanofluids
in fully developed laminar flow regime, International Journal
of Heat and Mass Transfer 52, 193-199 (2009).
[15] F. Duan, D. Kwek, A. Crivoi, Viscosity affected by nanopar-
ticle aggregation in Al2 O3 -water nanofluids, Nanoscale Re-
search Letters 6, 248 (2011).
[16] Y. Ding, H. Alias, D. Wen, R.A. Williams, Heat transfer of
aqueous suspensions of carbon nanotubes (CNT nanofluids).
International Journal of Heat and Mass Transfer 49, 240-250
(2006).
[17] W. Yu, S.U.S. Choi, The role of interfacial layers in the
enhanced thermal conductivity of nanofluids: A renovated
Hamilton-Crosser model Journal of Nanoparticle Research 6,
355-361 (2004).
[18] W. Yu, S.U.S. Choi, The Role of Interfacial Layers in the
Enhanced Thermal Conductivity of Nanofluids: A Renovated
Maxwell Model, Journal of Nanoparticle Research 5, 167-171
(2003).
[19] S. Jain, H.E. Patel, S.K. Das, Brownian dynamic simula-
tion for the prediction of effective thermal conductivity of
nanofluid, Journal of Nanoparticle Research 11, 767-773
(2008).
[20] W. Cui, M. Bai, J. Lv, L. Zhang, G. Li, M. Xu, On the flow
characteristics of nanofluids by experimental approach and
molecular dynamics simulation, Experimental Thermal and
Fluid Science 39, 148-157 (2012).
[21] G. Chen, W. Yu, D. Singh, D. Cookson, J. Routbort, Applica-
tion of SAXS to the study of particle-size-dependent thermal
conductivity in silica nanofluids, Journal of Nanoparticle
Research 10, 1109-1114 (2008).
[22] P. Bhattacharya, Brownian dynamics simulation to determine
the effective thermal conductivity of nanofluids, Journal of
Applied Physics 95, 6492 (2004).
[23] D.C. RapaportC, The Art of Molecular Dynamics Simulation,
Cambridge University Press, Cambridge 1995.
[24] D.M. Heyes, M.J. Nuevo, J.J. Morales, Self-diffusion of large
solid clusters in a liquid by molecular dynamics simulation,
Molecular Physics 88, (1996).
[25] Y. Hardalupas, S. Horender, Fluctuations of particle concen-
tration in a turbulent two-phase shear layer, International
Journal of Multiphase Flow 29, 1645-1667 (2003).
[26] J.K. Eaton, J.R. Fessler, Preferenctial Conventration of parti-
cles by turbulence, International Journal of Multiphase Flow
20, 169-209 (1994).
[27] M. Bamdad, S. Alavi, B. Najafi, E. Keshavarzi: A new ex-
pression for radial distribution function and infinite shear
modulus of Lennard-Jones fluids, Chemical Physics 325, 554-
562 (2006).
[28] V.I. Korsunskii, R. Neder, K. Hradil, J. Neuefeind, K. Barglik-
Chory, G. Miller, Investigation of the local structure of nano-
sized CdS crystals stabilized with glutathione by the radial
distribution function method, Journal of Structural Chemistry
45, 427-436 (2004).
[29] D.S. Wilson, L.L. Lee, Molecular recognition and adsorption
equilibria in starburst dendrimers: gas structure and sens-
ing via molecular theory, Fluid Phase Equilibria 228-229,
197-205 (2005).
[30] M.H. Kowsari, S. Alavi, M. Ashrafizaadeh, B. Najafi, Molecu-
lar dynamics simulation of imidazolium-based ionic liquids.
I. Dynamics and diffusion coefficient, The Journal of Chemi-
cal Physics, 129, 224508-224508 (2008).
[31] V.Y. Rudyak, S.L. Krasnolutskii, D.A. Ivanov, Molecular
dynamics simulation of nanoparticle diffusion in dense fluids,
Microfluidics and Nanofluidics 11, 501-506 (2011).
[32] V.Y. Rudyak, A.A. Belkin, Self-diffusion and viscosity coeffi-
cient of fluids in nanochannels, 3rd Micro and Nano Flows
Conference, Thessaloniki, 22-24 2011.
This study describes the methodology that was developed to run a Molecular Dynamics Simulation (MDS) code to simulate the behaviour of a single nanoparticle dispersing in a fluid with a temperature gradient. A soft disk model described by the Lennard-Jones potential is used to simulate the system. The nanoparticle is assembled via the use of four subdomains of interatomic interactions and hence presents in full resolution the transfer of energy from the fluid-to-solid-to-fluid subdomains. A cluster computing system (HTCondor) was used to perform a large scale deployment of the MDS code. The obtained showcase results were successfully evaluated using three widely documented tests from the associated literature (Randomness, Radial Distribution and Velocity Autocorrelation Distribution Functions). It was discovered that the nanoparticle travels a larger distance in the fluid than the distance travelled by a fluid molecule (recovery region). The findings were confirmed by calculating the Green-Kubo self-diffusivity coefficient halfway through the simulation at which an enhancement of 156% was discovered in favour of the Nanoparticle. This might be the physical mechanism responsible for the experimentally observed thermal performance enhancement in nanofluids.
Key words:
computational study, heat transfer, HTCondor, MDS, nanofluids, nanoparticles
References:
[1] S.K. Das, S.U.S. Choi, W. Yu, T. Pradeep, Nanofluids: Sci-
ence and Technology. John Wiley & Sons, Inc. NJ, USA
2007.
[2] A. Sergis, Y. Hardalupas, Anomalous heat transfer modes of
nanofluids: a review based on statistical analysis, Nanoscale
Research Letters 6, 391 (2011).
[3] Y. Xuan, Z. Yao, Lattice Boltzmann model for nanofluids,
Heat and Mass Transfer 41, 199-205 (2005).
[4] P. Warrier, A. Teja, Effect of particle size on the thermal
conductivity of nanofluids containing metallic nanoparticles,
Nanoscale Research Letters 6, 247 (2011).
[5] L. Vasiliev, E. Hleb, A. Shnip, D. Lapotko, Bubble genera-
tion in micro-volumes of “nanofluids”, International Journal
of Heat and Mass Transfer 52, 1534-1539 (2009).
[6] S.C. Tzeng, C.W. Lin, K.D. Huang, Heat transfer enhance-
ment of nanofluids in rotary blade coupling of four-wheel-
drive vehicles, Acta Mechanica 179, 11-23 (2005).
[7] S. Soltani, S.G. Etemad, J. Thibault, Pool boiling heat trans-
fer performance of Newtonian nanofluids,
Heat and Mass Transfer 45, 1555-1560 (2009).
[8] J.N.N. Quaresma, E.N. Macedo, H.M. Da Fonseca,H.R.B. Or-
lande, R.M. Cotta, An Analysis of Heat Conduction Models
for Nanofluids, Heat Transfer Engineering 31, 1125-1136
(2010).
[9] S.M.S. Murshed, K.C. Leong, C. Yang, A combined model
for the effective thermal conductivity of nanofluids, Applied
Thermal Engineering 29, 2477-2483 (2009).
[10] S.M.S. Murshed, K.C. Leong, C. Yang, Investigations of ther-
mal conductivity and viscosity of nanofluids,
International Journal of Thermal Sciences 47, 560-568 (2008).
[11] H. Kim, M. Kim, Experimental study of the characteristics
and mechanism of pool boiling CHF enhancement using
nanofluids, Heat and Mass Transfer 45, 991-998 (2007).
[12] P. Keblinski, R. Prasher,J. Eapen, Thermal conductance of
nanofluids: is the controversy over? Journal of Nanoparticle
Research 10, 1089-1097 (2008).
[13] J.-Y. Jung, J.Y. Yoo, Thermal conductivity enhancement of
nanofluids in conjunction with electrical double layer (EDL),
International Journal of Heat and Mass Transfer, 52, 525-528
(2009).
[14] K.S. Hwang, S.P. Jang, S.U.S. Choi, Flow and convective
heat transfer characteristics of water-based Al2 O3 nanofluids
in fully developed laminar flow regime, International Journal
of Heat and Mass Transfer 52, 193-199 (2009).
[15] F. Duan, D. Kwek, A. Crivoi, Viscosity affected by nanopar-
ticle aggregation in Al2 O3 -water nanofluids, Nanoscale Re-
search Letters 6, 248 (2011).
[16] Y. Ding, H. Alias, D. Wen, R.A. Williams, Heat transfer of
aqueous suspensions of carbon nanotubes (CNT nanofluids).
International Journal of Heat and Mass Transfer 49, 240-250
(2006).
[17] W. Yu, S.U.S. Choi, The role of interfacial layers in the
enhanced thermal conductivity of nanofluids: A renovated
Hamilton-Crosser model Journal of Nanoparticle Research 6,
355-361 (2004).
[18] W. Yu, S.U.S. Choi, The Role of Interfacial Layers in the
Enhanced Thermal Conductivity of Nanofluids: A Renovated
Maxwell Model, Journal of Nanoparticle Research 5, 167-171
(2003).
[19] S. Jain, H.E. Patel, S.K. Das, Brownian dynamic simula-
tion for the prediction of effective thermal conductivity of
nanofluid, Journal of Nanoparticle Research 11, 767-773
(2008).
[20] W. Cui, M. Bai, J. Lv, L. Zhang, G. Li, M. Xu, On the flow
characteristics of nanofluids by experimental approach and
molecular dynamics simulation, Experimental Thermal and
Fluid Science 39, 148-157 (2012).
[21] G. Chen, W. Yu, D. Singh, D. Cookson, J. Routbort, Applica-
tion of SAXS to the study of particle-size-dependent thermal
conductivity in silica nanofluids, Journal of Nanoparticle
Research 10, 1109-1114 (2008).
[22] P. Bhattacharya, Brownian dynamics simulation to determine
the effective thermal conductivity of nanofluids, Journal of
Applied Physics 95, 6492 (2004).
[23] D.C. RapaportC, The Art of Molecular Dynamics Simulation,
Cambridge University Press, Cambridge 1995.
[24] D.M. Heyes, M.J. Nuevo, J.J. Morales, Self-diffusion of large
solid clusters in a liquid by molecular dynamics simulation,
Molecular Physics 88, (1996).
[25] Y. Hardalupas, S. Horender, Fluctuations of particle concen-
tration in a turbulent two-phase shear layer, International
Journal of Multiphase Flow 29, 1645-1667 (2003).
[26] J.K. Eaton, J.R. Fessler, Preferenctial Conventration of parti-
cles by turbulence, International Journal of Multiphase Flow
20, 169-209 (1994).
[27] M. Bamdad, S. Alavi, B. Najafi, E. Keshavarzi: A new ex-
pression for radial distribution function and infinite shear
modulus of Lennard-Jones fluids, Chemical Physics 325, 554-
562 (2006).
[28] V.I. Korsunskii, R. Neder, K. Hradil, J. Neuefeind, K. Barglik-
Chory, G. Miller, Investigation of the local structure of nano-
sized CdS crystals stabilized with glutathione by the radial
distribution function method, Journal of Structural Chemistry
45, 427-436 (2004).
[29] D.S. Wilson, L.L. Lee, Molecular recognition and adsorption
equilibria in starburst dendrimers: gas structure and sens-
ing via molecular theory, Fluid Phase Equilibria 228-229,
197-205 (2005).
[30] M.H. Kowsari, S. Alavi, M. Ashrafizaadeh, B. Najafi, Molecu-
lar dynamics simulation of imidazolium-based ionic liquids.
I. Dynamics and diffusion coefficient, The Journal of Chemi-
cal Physics, 129, 224508-224508 (2008).
[31] V.Y. Rudyak, S.L. Krasnolutskii, D.A. Ivanov, Molecular
dynamics simulation of nanoparticle diffusion in dense fluids,
Microfluidics and Nanofluidics 11, 501-506 (2011).
[32] V.Y. Rudyak, A.A. Belkin, Self-diffusion and viscosity coeffi-
cient of fluids in nanochannels, 3rd Micro and Nano Flows
Conference, Thessaloniki, 22-24 2011.
