— in the present paper the experimental study of
Nanotechnology involves high cost for Lab set-up and the
experimentation processes were also slow. Attempt has also
been made to discuss the contributions towards the societal
change in the present convergence of Nano-systems and
information technologies. one cannot rely on experimental
nanotechnology alone. As such, the Computer- simulations and
modeling are one of the foundations of computational
nanotechnology. The computer modeling and simulations
were also referred as computational experimentations. The
accuracy of such Computational nano-technology based
experiment generally depends on the accuracy of the following
things: Intermolecular interaction, Numerical models and
Simulation schemes used. The essence of nanotechnology is
therefore size and control because of the diversity of
applications the plural term nanotechnology is preferred by
some nevertheless they all share the common feature of control
at the nanometer scale the latter focusing on the observation
and study of phenomena at the nanometer scale. In this paper,
a brief study of Computer-Simulation techniques as well as
some Experimental result.

© All Rights Reserved

Просмотров: 2

— in the present paper the experimental study of
Nanotechnology involves high cost for Lab set-up and the
experimentation processes were also slow. Attempt has also
been made to discuss the contributions towards the societal
change in the present convergence of Nano-systems and
information technologies. one cannot rely on experimental
nanotechnology alone. As such, the Computer- simulations and
modeling are one of the foundations of computational
nanotechnology. The computer modeling and simulations
were also referred as computational experimentations. The
accuracy of such Computational nano-technology based
experiment generally depends on the accuracy of the following
things: Intermolecular interaction, Numerical models and
Simulation schemes used. The essence of nanotechnology is
therefore size and control because of the diversity of
applications the plural term nanotechnology is preferred by
some nevertheless they all share the common feature of control
at the nanometer scale the latter focusing on the observation
and study of phenomena at the nanometer scale. In this paper,
a brief study of Computer-Simulation techniques as well as
some Experimental result.

© All Rights Reserved

- [David_Tolfree,_Mark_J._Jackson]_Commercializing_M(BookSee.org).pdf
- Nanotechnology
- X Ontology Congress 2nd Announcement En
- Food
- A-Extensions in HYSYS
- Learning
- EurJGenDent22109-3998132_110621
- Nano Technology in Textiles a Review
- resume
- Robotics, Nanosicence and Nobel2013
- National Science Foundation: NSFFacilityPlan
- Bangalore to House India's First Nano Park _ EE Times
- ACTA-2010-3-02
- Nano Tech
- Optimization Of Weight Of Flywheel
- coloos2012.pdf
- yongan tang linkedin
- Material Science
- Atherosclerosis Imaging With Nanoparticles 2006
- interview essay

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SIMULATIONS

Asst.lec. Abdullah Hasan Jabbar

Working Asst. Lecturer in the Islamic College University,

Department of Computer Engineering Techniques . Iraq

physics1984@yahoo.com

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

63 | 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

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

- 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

variables.

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

crystals.

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.

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

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

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

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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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

Physics Dpartment,

College of basic science In SHIATS University,

Allahabad Uttar Pradesh, India- 211007

Contact:+9647803520582

Email- Physics1984@yahoo.com

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