S. Namilae1, U. Ch,ra2, A Srinivasan3, N. Ch,ra4
CMES-Computer Modeling in Engineering & Sciences, Vol.22, No.3, pp. 189-202, 2007, DOI:10.3970/cmes.2007.022.189
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… More >
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