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Application of Computational Chemistry in Material Modeling

Computational chemistry and materials modeling is used across many scales and applications, from atomic to continuum models. It uses mathematics, physics, and computer science to simulate complex systems with many variables to study material behavior. The main goals are to discover new materials, determine material properties and mechanisms, and explain experiments. Computational chemistry has major roles in materials design, synthesis and processing optimization, and solving continuum equations for mechanics, dynamics and diffusion. It provides insights at the atomic level to understand structure and behavior.

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Beeki MA
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97 views

Application of Computational Chemistry in Material Modeling

Computational chemistry and materials modeling is used across many scales and applications, from atomic to continuum models. It uses mathematics, physics, and computer science to simulate complex systems with many variables to study material behavior. The main goals are to discover new materials, determine material properties and mechanisms, and explain experiments. Computational chemistry has major roles in materials design, synthesis and processing optimization, and solving continuum equations for mechanics, dynamics and diffusion. It provides insights at the atomic level to understand structure and behavior.

Uploaded by

Beeki MA
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Application of Computational chemistry

in material modeling
Introduction
The increased power of computer have allowed a
rapid advance in the use of simulation techniques
for modeling the properties of general topic of
computational modeling of materials covers wide
range of size scales and applications: atomistic
models to continuum approaches, quantum
mechanics-based prediction of electrical and
magnetic responses to deformation modeling of
rolling and forming operations, three-dimensional
deposition technology for single components to
component assembly of large-scale structures.
 The use of computer to stimulate and study complex
systems using mathematics, physics and computer
science and contain numerous variable that characterize
the system being studied. simulation is done by adjusting
the variable alone or in combination and observation the
outcomes. Computational material science and
engineering uses modeling simulation, theory and
informatics to understand material. The main goal
include discovering new material, determining material
behavior and mechanisms, explaining experiment and
exploring material theory.
So the applications of computational chemistry in material
modelling is:-
Firstly, powerful, predictive theoretical and computational
method are used to facilitate the and design of materials
with new functionalities and desired properties
have major role in the design and optimisation of routes
for material synthesis, processing and preparation, ranging
from chemical reaction for growth to long-term annealing
and recovery routes of materials.
finite element and finite-difference method for solving
continuum equation in mechanics, fluid dynamics and
diffusion or free-energy minimisation programmes for
phase equilibrium
It is necessary to dig down to the atomic level and to understand
and exploit atomistic structure and behaviour
 Electronic structure calculations, atomistic and molecular
dynamics, kinetics and statistical modelling, together with new
and emerging techniques and increased computational power
can provide answers to versatile and complex questions
 In many area of high-tech product development, such as
semiconductor found ries and heterogeneous catalysis he
potential for cost and time saving as well as risk reduction is
considerable
 These computer simulation method use underlying models and
approximations to understand material behaviour in more
complex
 New approaches gives significant increases in computing power
and the continuing
Electronic structure method solve the Schrödinger equation
to calculate the energy of a system of electrons and atom, the
fundamental units of condensed matter.
Used to predict atomic structure, vibration frequency, binding
energy, heat of reaction, electrical properties and mechanical
properties of organic and inorganic material
Uses theoretical calculation to develop the scientific basis for
exploring, selecting and designing material
 For optimizing and predicting their material properties at
varies length scales ranging from atomic, molecular and
microscopic to macroscopic scales
 It exploits method of theoretical chemistry, incorporated into
efficient computer program, to calculate the structures and
interaction and the properties of molecules

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