Effect of interface modification on the mechanical behavior of carbon nanotube reinforced composites using parallel molecular dynamics simulations

S. Namilae, U. Chandra, A. Srinivasan, N. Chandra

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Molecular dynamics (MD) simulations play an important predictive role in understanding the behavior of nanoscale systems. In this paper, parallel MD simulations are used to understand the mechanical behavior of interfaces in CNT based composites. We present an algorithm for parallel implementation of MD simulations of carbon nanotube (CNT) based systems using reactive bond order potentials. We then use that algorithm to model the CNT-polymer interfaces with various levels of interaction as (a) described only by long range Van Der Waals interactions (b) chemically bonded with fixed matrix and (c) chemically bonded with matrix explicitly modeled. It is shown that interface strength based on non bonded interactions is very low (of the order of few MPa) and it can be significantly improved through surface chemical modification of CNTs (to an order of a few GPa). It is further noted that chemical bonding between functionalized nanotube and matrix during processing is essential to obtain good interface strength and hence a better composite.

Original languageEnglish (US)
Pages (from-to)189-202
Number of pages14
JournalCMES - Computer Modeling in Engineering and Sciences
Volume22
Issue number3
StatePublished - Nov 30 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Software
  • Modeling and Simulation
  • Computer Science Applications

Keywords

  • Carbon nanotube composites
  • Interfaces
  • Parallel molecular dynamics

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