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International Journal for Multiscale Computational Engineering
IF: 1.016 5-Year IF: 1.194 SJR: 0.554 SNIP: 0.68 CiteScore™: 1.18

ISSN Print: 1543-1649
ISSN Online: 1940-4352

International Journal for Multiscale Computational Engineering

DOI: 10.1615/IntJMultCompEng.v8.i6.20
pages 561-584

Tailoring Crystallinity and Nanomechanical Properties of Clay Polymer Nanocomposites: A Molecular Dynamics Study

Debashis Sikdar
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
Dinesh R. Katti
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
Kalpana S. Katti
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
Rahul Bhowmik
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA

ABSTRACT

Polymer clay nanocomposites (PCNs) synthesized using different organic modifiers show enhanced nanomechanical properties and difference in percentage crystallinity of polymer in the PCN. It appears that organic modifiers have an influence on the nanomechanical properties and crystallinity of PCNs. Tailoring crystallinity and nanomechanical properties of PCNs to required mechanical behavior of PCN is a promising technology. In addition, this is essential for robust multiscale modeling of nanocomposites through a hierarchical modeling approach, wherein nanomechanical behavior from experiments and molecular simulations are incorporated into finite element models. To evaluate the influence of molecular structure of organic modifiers on the crystallinity and nanomechanical properties of PCN, five organic modifiers have been selected in this study in such a way that either they have identical end functional groups but different backbone chain lengths or identical backbone chain length with different functional groups. The PCNs synthesized with the same polymer (polyamide 6) and clay (sodium montmorillonite) but different organic modifiers show significant difference in the crystallinity and nanomechanical properties. In this work molecular models of PCNs based on these organic modifiers have been built and interaction energies between different constituents of PCNs have been evaluated using molecular dynamics simulation. By comparing the interaction energies with experimental results, important insight is obtained regarding the crystallinity and nanomechanical properties of PCNs. It is observed that interactions between the polymer and the organic modifier are key to controlling the nanomechanical properties of PCNs, and by varying the backbone chain length of the organic modifiers, the nanomechanical properties and crystallinity of a particular polymer-based PCN can be tailored to a significant extent. Also by changing the functional groups of modifiers, the crystallinity and nanomechanical properties of PCNs can be altered.

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