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Abstract— in the present paper the experimental study of for computational nano-technology[2]. The
Nanotechnology involves high cost for Lab set-up and the
experimentation processes were also slow. Attempt has also
frequently used simulation approaches are Monte
been made to discuss the contributions towards the societal Carl, and Molecular Dynamics methodsis the
change in the present convergence of Nano-systems and manipulation of matter on a atomic and
information technologies. one cannot rely on experimental
nanotechnology alone. As such, the Computer- simulations and
molecular scale. Generally, nanotechnology
modeling are one of the foundations of computational works with materials, devices, and other
nanotechnology. The computer modeling and simulations structures with at least one dimension sized from
were also referred as computational experimentations. The
accuracy of such Computational nano-technology based
1 to 100 nanometers. Nanotechnology is very
experiment generally depends on the accuracy of the following diverse, ranging from extensions of
things: Intermolecular interaction, Numerical models and conventional device physics to completely new
Simulation schemes used. The essence of nanotechnology is
therefore size and control because of the diversity of
approaches based upon molecular self assembly
applications the plural term nanotechnology is preferred by from developing new materials with dimensions
some nevertheless they all share the common feature of control on the Nanoscale to direct control of matter on
at the nanometer scale the latter focusing on the observation
and study of phenomena at the nanometer scale. In this paper,
the atomic scale. The computer- based simulation
a brief study of Computer-Simulation techniques as well as methods, developed for Nano-systems, generally
some Experimental result. consist of a computational procedure performed
Index Terms Nano-Systems, Computer-Simulations, global of few atoms or molecules confined in a small
optimization method, Molecular Dynamics, hardware/software geometrical space. This geometrical space in
design Space. which the simulation is performed is termed as
cell. In the subsequent section, a brief
I. INTRODUCTION classification of simulation methods based on
As we enter in to the new century it is Accuracy, Computational Time. This site
probably as good a time as any to look ahead and features information about discrete event system
try to glimpse future trends in our society. With modeling and simulation. It includes discussions
the abundance of powerful personal computer as on descriptive simulation modeling,
well as plentiful supercomputer, time, available programming commands, techniques for
to researchers. Before that we should know about sensitivity estimation, optimization and goal-
nanotechnology. In the Nanotechnology the seeking by simulation ,and what-if analysis.
manipulation of matter on an atomic and Advancements in computing power, availability
molecular scale. Generally, nanotechnology of PC-based modeling and simulation, and
works with materials, devices, and other efficient computational methodology are
structures with at least one dimension sized from allowing leading-edge of prescriptive simulation
1 to 100 nanometers. The design, modeling such as optimization to pursue
characterization, production and application of investigations in systems analysis, design, and
materials, devices and systems by controlling control processes that were previously beyond
shape and size of the nanoscale [1]. The reach of the modelers and decision makers.
computer simulation techniques are widely used engineering mechanics provides excellent
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International Journal of Technical Research and Applications e-ISSN: 2320-8163,
www.ijtra.com Volume 3, Issue 5 (September-October 2015), PP. 63-68
theoretical descriptions for the rational design of as cluster growth and may require super
materials and accurate lifetime prediction of computers to achieve fast results. Based on these
mechanical structures. This approach deals with facts we may classify the methods into following
continuous quantities such as strain field that are groups (i) Methods with highest degree of
functions of both space and time[7]. Constitutive accuracy (ii) Methods with second highest degree
relations such as Hooke’s law for deformation of accuracy (iii) Semi-empirical method and (iv)
and Coulomb’s law for friction describe the Stochastic method
relationships between these macroscopic fields. The most important input to such
These constitutive equations contain material- computation is the antiparticle energy/force
specific parameters such as elastic module and function for interaction between the entities
friction coefficients, which are often size composing the nano-system. Accuracy
dependent. For example, the mechanical strength administered computer simulations can help in
of materials is inversely proportional to the three different ways:
square root of the grain size, according to the 1-they can be used to compare and
Hall-Petch relationship. Such scaling laws are evaluate various molecular-based theoretical
usually validated experimentally at length scales models.
above a micron, but interest is growing in 2-they can help the evaluate and direct an
extending constitutive relations and scaling laws experimental procedure for nano-system.
down to a few nanometers. This is because many 3- An ultimate use of computer
experts believe that by reducing the structural simulations is its possible replacement of an
scale (such as grain sizes) to the nanometer experiment which otherwise may not be possible
range, we can extend material properties such as with the present state of the technology or may
strength and toughness beyond the current be too costly, but provided accurate
engineering-materials limit. In addition, intermolecular potentials are available to be use
widespread use of Nano electromechanical in their development.
systems.
A. Classification of simulation methods based on accuracy B. Method with highest degree of accuracy
and computational time - Input: Atomic species, coordinate,
The computer based simulation system’s symmetry, interaction
method, being developed for nano-system, parameter.
generally consist for computational procedure - Output: Total energy, excitation energy
perform on a limited number of atoms, and spin densities, force on atoms
molecules, molecular building blocks or - Purpose: Investigation of both electronic
macromolecules confined to a limited, but small, and atomic ground state, optical and
geometrical space[12]. Generally the cell in magnetic properties of weakly interacting
which the simulation is performed could be and also strongly interacting correlated
replicated in all spatial dimensions, generating its systems
own periodic images. computer based methods
used for simulation of various properties of nano
C. Method with second highest degree of accuracy
scale systems differ in their level of accuracy and
time-complexity to perform such calculations. - Input: atomic species and their coordinate
Based on it, the required time scale for these and symmetry of the structure; eventually
methods can be from tens of picoseconds to few for the species considered.
microseconds or more (classical molecular - Output: Total energy, charge and spin
dynamics simulation). There are also methods densities, forces on atoms, electron
which require very long computational time such energy eigen values, capability of doing
Molecular Dynamics, vibration modes
64 | P a g e
International Journal of Technical Research and Applications e-ISSN: 2320-8163,
www.ijtra.com Volume 3, Issue 5 (September-October 2015), PP. 63-68
65 | P a g e
International Journal of Technical Research and Applications e-ISSN: 2320-8163,
www.ijtra.com Volume 3, Issue 5 (September-October 2015), PP. 63-68
66 | P a g e
International Journal of Technical Research and Applications e-ISSN: 2320-8163,
www.ijtra.com Volume 3, Issue 5 (September-October 2015), PP. 63-68
67 | P a g e
International Journal of Technical Research and Applications e-ISSN: 2320-8163,
www.ijtra.com Volume 3, Issue 5 (September-October 2015), PP. 63-68
68 | P a g e