Design of Nanomaterials by Computer Simulations

Authored by: Vijay Kumar

1 Handbook of Nanophysics

Print publication date:  September  2010
Online publication date:  September  2010

Print ISBN: 9781420075403
eBook ISBN: 9781420075410
Adobe ISBN:

10.1201/9781420075410-6

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Abstract

In recent years, there has been tremendous surge in research on understanding the properties of nanomaterials due to manifold interest in technological developments related to seemingly diverse fields such as miniature electronic devices (currently the device size is about 30 nm), molecular electronics, chemical and biological sensors with single molecular sensitivities, drug delivery, optical and magnetic applications (information storage, sensors, LED and other optical devices, etc.), design of novel catalysts, controlling environmental pollution, and green technologies (e.g., hydrogen-based energy storage systems, fuel cells), biological systems, drug design, protective coatings, paints, and material processing using powders, as well as the desire to develop fundamental understanding at the nanoscale, which includes a wide size range of materials in between the well-studied atomic and molecular systems on the one hand and bulk systems on the other. Advances in our ability to produce, control, and manipulate material properties at the nanoscale have grown rapidly in the past two decades. New forms of nanomaterials such as cage-like fullerenes [1] and hollow nanotubes [2] have been discovered that have opened up new vistas. This has invigorated research efforts and has brought researchers in physics, chemistry, materials science, and biology on a common platform to address problems of materials at the nanoscale. There is so much to learn and so many new possibilities to design materials at the nanoscale that have no parallel in bulk and it would require much caution to develop applications. While there is very wide scope for research, it would be important to find materials and develop technologies that would work in a controlled manner as well as to find ways and guiding principles that could reduce experimental effort and expedite discoveries. In this direction, computer simulations have become a golden tool [3,4] and these are rapidly growing as cost-effective virtual laboratories that could also save much time and effort as well as material used in real laboratories and offer insight that may not always be possible from experiments.

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