Thermal conductivity calculation of nano-suspensions using green-kubo relations with reduced artificial correlations

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dc.contributor.advisor Muraleedharan, Murali Gopal
dc.contributor.advisor Sundaram, Dilip Srinivas
dc.contributor.advisor Henry, Asegun
dc.contributor.advisor Yang, Vigor
dc.date.accessioned 2017-03-07T07:17:30Z
dc.date.available 2017-03-07T07:17:30Z
dc.date.issued 2017-02
dc.identifier.citation Muraleedharan, Murali Gopal; Sundaram, Dilip; Henry, Asegun and Yang, Vigor, “Thermal conductivity calculation of nano-suspensions using green-kubo relations with reduced artificial correlations”, Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/aa5f08, vol. 29, no. 15, Feb. 2017.
dc.identifier.issn 0953-8984
dc.identifier.issn 1361-648X
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/2677
dc.identifier.uri http://dx.doi.org/10.1088/1361-648X/aa5f08
dc.description.abstract The presence of artificial correlations associated with Green-Kubo (GK) thermal conductivity calculations is investigated. The thermal conductivity of nano-suspensions is calculated by equilibrium molecular dynamics (EMD) simulations using GK relations. Calculations are first performed for a single alumina (Al2O3) nanoparticle dispersed in a water medium. For a particle size of 1 nm and volume fraction of 9%, results show enhancements as high as 235%, which is much higher than the Maxwell model predictions. When calculations are done with multiple suspended particles, no such anomalous enhancement is observed. This is because the vibrations in alumina crystal can act as low frequency perturbations, which can travel long distances through the surrounding water medium, characterized by higher vibration frequencies. As a result of the periodic boundaries, they re-enter the system resulting in a circular resonance of thermal fluctuations between the alumina particle and its own image, eventually leading to artificial correlations in the heat current autocorrelation function (HCACF), which when integrated yields abnormally high thermal conductivities. Adding more particles presents 'obstacles' with which the fluctuations interact and get dissipated, before they get fed back to the periodic image. A systematic study of the temporal evolution of HCACF indicates that the magnitude and oscillations of artificial correlations decrease substantially with increase in the number of suspended nanoparticles. en_US
dc.description.statementofresponsibility by Murali Gopal Muraleedharan, Dilip Sundaram, Asegun Henry and Vigor Yang
dc.format.extent Vol. 29, no. 15
dc.language.iso en_US en_US
dc.publisher IOP Publishing en_US
dc.title Thermal conductivity calculation of nano-suspensions using green-kubo relations with reduced artificial correlations en_US
dc.type Article en_US
dc.relation.journal Journal of Physics: Condensed Matter


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