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

Monisha Rastogi | Zendy; Rahul Vaish | Zendy; Niyaz Ahamad Madhar | Zendy; Hamid Shaikh | Zendy; Saeed M. AlZahrani | Zendy

Open Access

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

Author(s) -

Monisha Rastogi,

Rahul Vaish,

Niyaz Ahamad Madhar,

Hamid Shaikh,

Saeed M. AlZahrani

Publication year - 2015

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4935195

Subject(s) - molecular dynamics , graphene , materials science , carbon nanotube , nanocomposite , nano , carbon fibers , oxide , phase (matter) , phase transition , nanotechnology , chemical physics , composite number , chemical engineering , thermodynamics , composite material , chemistry , computational chemistry , organic chemistry , physics , engineering , metallurgy

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)

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research