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Evaluation of Deformation Mechanisms at Mineral-Protein Composite Interface Using Steered Molecular Dynamics Simulations

Published online by Cambridge University Press:  01 February 2011

Dinesh R. Katti ,
Pijush Ghosh  and
Kalpana Katti
Dinesh R. Katti
Affiliation:
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
Pijush Ghosh
Affiliation:
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
Kalpana Katti
Affiliation:
Department of Civil Engineering, North Dakota State University, Fargo, ND 58105, USA
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Abstract

In the area of clay-polymer nanocomposites, recently montmorillonite is extensively used because of its unique characteristics of swelling. In this work, steered molecular dynamics is used to evaluate the mechanical behavior of a new class of nanocomposites, using amino acids to intercalate clay interlayers. Two positively charged amino acids, lysine and arginine, are used here. Our simulation indicates that both the amino acids have preferred orientation inside the clay interlayer. Our simulations also indicate that the clay-amino acid interlayer is about three times stiffer under tension as compared to under compression. On the other hand, dry montmorillonite shows similar stiffness under tension and compression. The fundamental mechanism of deformation during tension and compression is intrinsically different in the amino acid-clay composite. The stress-strain behavior of this clay-amino acid interlayer is predominantly linear until a stress of 1.5 GPa. This study is a first step towards the potential use of biomacromolecules as modifiers in clay nanocomposites.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 844: Symposium Y – Mechanical Properties of Bio-Inspired and Biological Materials , 2004 , Y1.7
Copyright
Copyright © Materials Research Society 2005

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