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International Journal of Technical Research and Applications e-ISSN: 2320-8163, Volume 3, Issue 5 (September-October 2015), PP. 63-68


Asst.lec. Abdullah Hasan Jabbar
Working Asst. Lecturer in the Islamic College University,
Department of Computer Engineering Techniques . Iraq

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, 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.
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

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International Journal of Technical Research and Applications e-ISSN: 2320-8163, Volume 3, Issue 5 (September-October 2015), PP. 63-68

and phonon spectrum. E. Molecular dynamics simulation methods

- Purpose: Accurate calculations of ground The two basic used simulation
state structure by local optimization; approaches are Monte Carlo (MC) and Molecular
Calculation of mechanical, magnetic and Dynamics (MD) methods. All the other various
optical properties of small clusters and simulation methods come from these two basic
perfect crystals of weakly interacting methods. A brief over-view with areas of
electron systems, estimation of reaction application of the both are discussed below.
barrier and paths. These concepts are essentially required to
understand the methodology of classification of
D. Semi-empirical methods Computer-Based Simulation methods based on
accuracy and time-complexity. MC method uses
- Input: Atomic species, their coordinates;
random numbers to perform calculations. There
parameters of the inter-particle potential,
are many areas of application of MC Methods
temperature and parameters of the
including Nano-material. Some important areas
thermostat or other thermo-dynamic
where we apply MC method are:- (i) Estimation
of large-dimensional integrals (ii) Generating
- Output: Output of Tight- Binding(TB):
thermodynamic ensembles in order to compute
Total energy, charge and spin densities,
thermal averages of physical equilibrium
force on atoms, particle trajectories,
quantities of interest and simulation of non-
phonon calculation; mechanical magnetic
equilibrium phenomena such as growth and (ii)
and optical properties of clusters and
Computation of distribution functions out of
equilibrium known as Kinetic Monte Carlo [4].
- Purpose: Search for ground state structure
MD deals with predicting the trajectories of
by GA, Simulated Annealing (SA) or
atoms subject to their mutual interactions and
local optimization if a good guess for the
eventually an external potential. Some important
structure is known; simulation of growth
areas of application of MD are: - (i) Computation
or some reaction mechanisms; calculation
of transport properties such as response
of response functions.
functions, viscosity, elastic module and thermal
conductivity (ii) Thermodynamic properties such
Stochastic method: There are several
as total energy and heat capacity and (iii)
methods that use stochastic representations of
Dynamical properties such as phonon spectra.
some or all of the physical processes responsible
for ground shaking. In this paper I review the
particular stochastic method that I and a number F. Global Optimization Methods
of others developed in the last several decades. A much more challenging task than local
The paper includes a few new figures and an optimization methods is to find the global
improvement in the calculation of random minimum of a multi-valley energy landscape as
vibration results that previously appeared only in shown in fig.1. global optimization problems
an USGS open-file report, Other authors have involving a given cost function (minimization of
published papers applying the stochastic method energy or maximization of entropy) arise in
and extending the method in various ways. many simulation problems dealing with Nano-
Purpose: Investigation of long timescale systems. This subject has received a great deal of
non-equilibrium phenomena such as transport, attention in recent year, mostly due to the rapid
growth, diffusion, annealing, reaction increase in computer power. The symbolic
mechanisms and also calculation of equilibrium picture shown in fig.1. provides a rather simple
quantities and thermodynamic properties. tow- dimensional example of the global
optimization paradigm.

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International Journal of Technical Research and Applications e-ISSN: 2320-8163, Volume 3, Issue 5 (September-October 2015), PP. 63-68

A number of computational algorithms conditions and enabling the design of more

have been develop recently for global effective and safe fission power plants,
optimization of molecular simulations. Among respectively. Hardware-Software codesign,
those algorithms the simulated annealing and the perceived as a prerequisite exascale computing,
genetic algorithms have found more applications needs to be put on a sound scientific basis such
in structural and dynamic simulation that design decisions for both hardware and
optimization of molecular clusters. software do not need to be made based on
colloquial heuristic insights, but rather follow an
established scientific procedure by sufficiently
thorough search of realizable hardware and
software options. Fig.1 illustrates our approach,
where the left hardware design and the right
software design boxes define a vast space of
hardware and software solutions[5], whose
combinations lead to performance prediction, the
results of which in turn guide an optimization
method towards new hw/sw solution to be tested.
This resulting iterative process can be analyzed
in formal and informal settings, thus opening
Fig.1. A two-dimensional example of doors to established optimization and analysis
global optimization of molecules energy E (x,y). techniques, while at the same time incorporation
the objective here is to locate the coordinates sometimes superior but informal human
(x,y) for which the molecules energy has its ingenuity. The key research efforts in this
absolute minimum. approach are:
 Efficient enumeration method for the both
This algorithm is basically search hardware and software.
algorithm based on the machines of natural  Performance predication methods.
selection and nature genetics. It is the balance  Optimization methods to search the
between efficiency and efficacy necessary for design spaces.
survival in many different environments. In order H. Simulation-based Optimization Techniques
for GA to surpass their more traditional in the
Discrete event simulation is the
quest for robustness, GA must differ in some
primary analysis tool for designing complex
fundamental ways. GA are different from more
Nano- systems. Simulation, however, must be
normal optimization and search procedures in
linked with a optimization techniques to be
four ways:
effectively used for Nano-systems design.
 GA work with a coding of the parameter
Simulations used as experiments:
set, not the parameters themselves.
1-Possible in case of coincidence between
 GA search from a population of point not
purposes of simulations and experiments
a single point.
2-Discovering new explanatory
 GA use pay off (objective function) not
hypotheses, confirming or refusing theories,
derivatives or other auxiliary knowledge.
choosing among competing hypotheses
 GA use probabilistic transition rules, not
3-Simulation with no experimental
deterministic rules.
purposes in mind (simulation of a protein folding
G. Optimization for Codesign to Molecular Dynamics process for didactical Purposes)
There are two applications address
issues of the response of materials in extreme

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International Journal of Technical Research and Applications e-ISSN: 2320-8163, Volume 3, Issue 5 (September-October 2015), PP. 63-68

I. Computer- Simulations and Results Obtained through which computer based

In this paper work declares that a soft simulations and optimizations are used in
computing tool, GA is used to get the optimized various field starting from classical to
system parameters of Ga As QW for a desired nano-levels.
high frequency response characterized by a 5- The same will also help the reader to
cutoff frequency (f3dB). QW is obtained for a choose the best method suitable for a
high frequency under hot electron condition. In particular application of their interest. To
GA, a fitness function is the main criteria for give a better view we have given one
reproduction. The fitness values are used to favor example of computational technique that
high fitness individuals over low fitness we have used for nano device simulation
individuals to take part in the process of from one of our experimental work.
reproduction. in this work the application of GA,
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International Journal of Technical Research and Applications e-ISSN: 2320-8163, Volume 3, Issue 5 (September-October 2015), PP. 63-68

Asst. Lecture, Abdullah Hasan Jabbar Received his M.Sc in

Physics Dpartment,
College of basic science In SHIATS University,
Allahabad Uttar Pradesh, India- 211007

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