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Rational molecular dynamics scheme for predicting optimum concentration loading of nano-additive in phase change materials

Rastogi, Monisha and Vaish, Rahul and Madhar, Niyaz Ahamad and Shaikh, Hamid and Al-Zahrani, SM (2015) Rational molecular dynamics scheme for predicting optimum concentration loading of nano-additive in phase change materials. In: AIP Advances, 5 (10).

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Official URL: http://dx.doi.org/10.1063/1.4935195


The present study deals with the diffusion and phase transition behaviour of paraffin reinforced with carbon nano-additives namely graphene oxide (GO) and surface functionalized single walled carbon nanotubes (SWCNT). Bulk disordered systems of paraffin hydrocarbons impregnated with carbon nano-additives have been generated in realistic equilibrium conformations for potential application as latent heat storage systems. Ab initio molecular dynamics(MD) in conjugation with COMPASS forcefield has been implemented using periodic boundary conditions. The proposed scheme allows determination of optimum nano-additive loading for improving thermo-physical properties through analysis of mass, thermal and transport properties; and assists in determination of composite behaviour and related performance from microscopic point of view. It was observed that nanocomposites containing 7.8% surface functionalised SWCNT and 55% GO loading corresponds to best latent heat storage system. The propounded methodology could serve as a by-pass route for economically taxing and iterative experimental procedures required to attain the optimum composition for best performance. The results also hint at the large unexplored potential of ab-initio classical MD techniques for predicting performance of new nanocomposites for potential phase change material applications. (C) 2015 Author(s).

Item Type: Journal Article
Publication: AIP Advances
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 10 Dec 2015 06:22
Last Modified: 10 Dec 2015 06:22
URI: http://eprints.iisc.ac.in/id/eprint/52883

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