Computational Nanotechnology is the study, design, operation, analysis and optimization of Nano-scale systems. Moreover, computational nanotechnology enables tools and techniques physics-and-chemistry based simulations. As we know that nanotechnology is implicated with the devices, properties, structures and their applications having specified materials. The design of Nano-scale device includes four main stages:

• Prediction of materials components having chemical and physical properties.
• The fabrication and assembly processes are modeled and characterized.
• Under operational conditions simulated device are analyzed.
• Simulated device operation is controlled and optimized.

Goal:

The definitive goal of computational nanotechnology is to develop theory, models, and large scale simulations. Moreover, computational nanotechnology has inaugurated the scientific basis and as cost-effective designs in meeting outstanding challenges in:

• Nano-electronics (use of nanotechnology on electronic components, specifically transistors) and computing.
• Optoelectronics, photonics (the science of generating, controlling, and detecting photons, especially, visible light and the near-infrared).
• Structural materials.
• Sensors or detectors.

APPROACH:

Coupling of fundamental physics, chemistry, and material sciences, and validation against experiments across time and length scales are held in modeling and simulation. There are various approaches which lead to computational nanotechnology; some of them are listed below:

• DNA systems having electronic transport.
• Chemistry and process modeling of nanotubes (fullerene molecule having a cylindrical shape) and nanowires growth production.
• Carbon nanotubes (CNTs) for fuel and hydrogen storage.
• Design of carbon nanotube (CNT) based mechanical components.
• Nanotubes and sensors (detectors) undergo chemical functionalization.
• Quantum computing.
• Through Nano-pores gene sequencing and polymer translocation.
• Nanotubes composed of boron nitride.
• Mechanical properties of carbon nanotube (CNT).
• To design ultra-small semiconductor devices there is a need of multidimensional quantum simulators.
• Electronic device structures based on carbon nanotube (CNT).

ROLE OF COMPUTATIONAL NANOTECHNOLOGY:

COMPUTATIONAL NANOTECHNOLOGY COULD DESIGN EFFICIENT MATERIAL FOR SOLAR CELLS:

Two major advantages that would make nanotechnology design more efficient at converting light to electricity by combining electrically conductive polymers, metal atoms to form thin films that could lead to solar cells. Studies have shown that computational nanotechnology could play imperative role in future by converting solar energy into electrical energy.

COMPUTATIONAL NANOTECHNOLOGY COULD OVERCOME FLAWS INTO CARBON NANOTUBES TO BUILD CURCUITS:

Researchers have shown that at specific sites cautious introduction of structural defects in carbon nanotubes (CNTs) can direct electrons along specific paths; this will provide a better way to engineer complex electronic circuits from nanotubes.

COMPUTATIONAL NANOTECHNOLOGY COULD SPECIFY SEMICONDUCTOR OR METTALIC GRAPHENE:

Computer simulation studies have shown that on the surface of silicon dioxide if we deposit graphene it will be either a semiconductor or a metal. The deposition of graphene will depend on terminating layer, either passivated with hydrogen atoms or sacked with oxygen atoms.

COMPUTATIONAL NANOTECHNOLOGY COULD OPTIMIZE HIERARCHICHAL PROTEINS:

New computational nanotechnology results reveal mechanical properties of carbon nanotubes (CNTs) that are optimized by hierarchical assembly of smaller protein domains. By optimizing hierarchical protein design it would be helpful in nanotechnology field.

COMPUTATIONAL NANOTECHNOLOGY COULD MEASURE PICOMETERS FOR THE ADVANCEMENT OF NANOTECHNOLOGY:

Recent studies have shown the gains of nanotechnology in electron microscopy (that allows mapping between atoms). This would also beneficial in mapping or localizing electron states.

RESEARCH AND DEVELOPMENT SCOPE OF COMPUTATIONAL NANOTECHNOLOGY:

MSC (material and process simulation center) team has been working on Nano-scale systems (NSS) and NanoSim including the design and simulation of subsequent kinds of Nano scale systems (NNS):

• Nano-scale fuel cells (may clear hydrogen hurdles).
• Nano-scale batteries (to build self-assembled batteries by using viruses).
• Nano-scale sensor (detector) arrays (e.g., electronic noses).
• Nano-scale diodes and transistors (based on semiconductor nanowires, device physics, modeling and simulation).
• Nano-scale springs (to protect expensive smart phones).
• Quantum dot arrays (use of quantum information in science and technology).
• Nano-scale systems having memory schemes.

BACKGROUND FOR COMPUTATIONAL NANOTECHNOLOGY:

Your background regarding computational nanotechnology should be strong enough.
• You should have best command on the tools (i.e. programming like C/C++, supercomputers etc).
• You must have knowledge that how to engineer Nano-devices.
• You have strong background of biology, chemistry and physics (solid-state physics, quantum mechanics, semiconductor device physics).
• You should have mathematical and statistical background. So that quantitative data and population parameters can easily be measured.

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