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Nanoscience and Technology: An International Journal
ESCI SJR: 0.228 SNIP: 0.484 CiteScore™: 0.37

ISSN Print: 2572-4258
ISSN Online: 2572-4266

Nanoscience and Technology: An International Journal

Formerly Known as Nanomechanics Science and Technology: An International Journal

DOI: 10.1615/NanomechanicsSciTechnolIntJ.v4.i1.20
pages 29-45

MOLECULAR DYNAMICS SIMULATION OF POLYMER/CARBON NANOTUBE COMPOSITES

Sumit Sharma
B.R. Ambedkar National Institute of Technology, Jalandhar, India
Rakesh Chandra
Department of Mechanical Engineering, Dr. B. R. Ambedkar National Institute of Technology, Jalandhar, India
Pramod Kumar
Department of Mechanical Engineering, Dr. B. R. Ambedkar National Institute of Technology, Jalandhar, India
Navin Kumar
School of Mechanical, Materials & Energy Engineering (SMMEE), Indian Institute of Technology, Ropar, India

ABSTRACT

Molecular dynamics simulations of polymer/carbon nanotube (CNT) composites, composed of a single-wall (10,10) CNT in two different amorphous polymer matrices: poly(methyl methacrylate) and poly{(m-phenylene-vinylene)-co-[(2,5-dioctoxy-p-phenylene) vinylene]} were performed with different volume fractions. Simulation results support the idea that it is possible to use CNTs to mechanically reinforce an appropriate polymer matrix, especially in the longitudinal direction of the nanotube. The comparison of the simulation results with the macroscopic rule of mixtures for composite systems showed that for strong interfacial interactions, there can be large deviations of results from the rule of mixtures. In order to verify the present study, the results obtained were compared with those given by Elliott and Han (2007) who have used Cerius software for predicting the mechanical properties.


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