PREDICTION OF THERMAL CONDUCTIVITY OF MWCNT-PC COMPOSITES 1Sumit Sharma* , 2Rakesh Chandra, 3Pramod Kumar, 4Navin Kumar

of Mechanical Engineering Dr. B. R. Ambedkar National Institute of Technology, Jalandhar 4School of Mechanical, Materials & Energy Engineering (SMMEE) Indian Institute of Technology, Ropar, India
ABSTRACT With the dimensions of electronic and mechanical devices approaching the nanometer scale, efficient heat removal is of crucial importance to both performance and function. Interpretation of experimental results remains difficult because typically the contributions of individual defects cannot be deconvoluted. Molecular Dynamics (MD) simulations are ideal for addressing such issues since they can be used to study individual microstructural elements, thereby identifying the most important issues for thermal conductivity. Imposed flux method has been used to find thermal conductivity of multi-walled carbon nanotube (MWCNT) composites using Materials Studio 5.5 software. Results obtained from MD have been compared with different models such as Parallel model, Lewis-Nielsen model, MaxwellGarnett model and Hamilton-Crosser model. MD results show good agreement with theoretical models such as Lewis-Nielsen and Maxwell-Garnett models. There is considerable improvement in thermal conductivity of the MWCNT/PC nano-composite for addition of small amount of MWCNTs. OBJECTIVES Scope of the work includes: To predict thermal conductivity of MWCNT-PC composites using molecular dynamics (MD) approach. Parametric study of the effect of fiber volume fraction on thermal conductivity. RESULTS Shown in Figure 1 is the comparison of results obtained through MD simulation using Materials Studio 5.5 with other models for predicting thermal conductivity of MWCNT-PC composites. 5.20 Series model 4.80 4.40 Lewis-Nielsen 4.00 model 3.60 MD 3.20 2.80 2.40 Maxwell-Garnett 2.00 model 1.60 Hamilton-Crosser 1.20 model 0.80 Parallel model 0.40 0.00 0 2 4 6 8 10 12 14 16 18 MWCNT percentage (by volume) Figure 1 Comparison of different models of thermal conductivity. Thermal conductivity, W/m/K Table 1 Percent increase in thermal conductivity with Vf using MD. MWCNT vol. % 0 2 4 6 8 10 12 14 16
RESEARCH POSTER PRESENTATION DESIGN 2011

1,2,3Department

RESULTS Results of thermal conductivity for three types of MWCNT inserted in polycarbonate (PC) have been shown in Figure 2.
0.80 Thermal conductivity, W/m/K 0.70 0.60 0.50 0.40 0.30 0.20 0.10 0.00 0 2 4 6 8 10 12 14 16 MWCNT percentage (by volume) 18 Chiral (3,2)-(8,2) Zig-Zag (3,0)-(7,0) Armchair (3,3)-(6,6)

Figure 2 Variation of thermal conductivity vs Vf using MD. CONCLUSIONS

(i) At low CNT volume fractions, matrix thermal conductivity strongly influences the composite thermal conductivity and hence low values of thermal conductivity at low fiber volume fractions. (ii) Series model gives an underestimation of thermal conductivity due to the presumably complete localization of the contribution from the MWCNT embedded in the matrix, that is, neglecting the interaction among the llers. (iii) Parallel model gives a large overestimation of thermal conductivity as it assumes perfect contact between MWCNT and PC matrix. (iv) Maxwell-Garnett model gives satisfactory results for composites with: (a) very low Vf , (b) good dispersion, and (c) no interfacial thermal resistance. (v) Hamilton-Crosser model over-estimates thermal conductivity as neither interfacial resistance nor inter-tubular interaction is taken into account. (vi) MD results show good agreement with theoretical models such as Lewis-Nielsen and Maxwell-Garnett models. (vii) There is considerable improvement in thermal conductivity of the MWCNT/PC nano-composite for addition of small amount of MWCNTs.

REFERENCES (i) Jindal P., Goyal M., Kumar N. (2014), Mechanical characterization of multiwalled carbon nanotubes-polycarbonate composites, Materials and Design, Vol. 54, No. 1, pp. 864-868. (ii) Jindal P., Shailaja P., Sharma P., Mangla V., Chaudhury A., Patel D., Singh B.P., Mathur R.B., Goyal M. (2013), High strain rate behavior of multi-walled carbon nanotubes-polycarbonate composites, Composites Part B: Engineering, Vol. 45, No. 1, pp. 417-422. (iii) Schelling P.K., Phillpot S.R., Keblinski P. (1999), Comparison of atomic-level simulation methods for computing thermal conductivity, Physical Review B, Vol. 65,144306(1)-144306(12).

% increase in thermal conductivity w.r.t Vf = 0 26.67 60.00 100.00 146.66 193.33 246.66 309.33 380.00

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