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Applications of Numerical Method in Chemical Engineering

The document discusses applications of numerical methods in chemical engineering. It introduces topics like quantum mechanical calculations, chemical reaction kinetics, transport processes, unit operations simulation and optimization. It then describes types of numerical methods like Newton's method, secant method, iteration method, bisection method, Gauss-Seidel method, Gauss-Jacobi method and curve fitting. Finally, it lists applications of numerical methods in chemical engineering like simulation and optimization of chemical plants, quantum calculations, network simulation, solving technical problems using math tools, and weather prediction.

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علی محمد قادر خضر
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87 views3 pages

Applications of Numerical Method in Chemical Engineering

The document discusses applications of numerical methods in chemical engineering. It introduces topics like quantum mechanical calculations, chemical reaction kinetics, transport processes, unit operations simulation and optimization. It then describes types of numerical methods like Newton's method, secant method, iteration method, bisection method, Gauss-Seidel method, Gauss-Jacobi method and curve fitting. Finally, it lists applications of numerical methods in chemical engineering like simulation and optimization of chemical plants, quantum calculations, network simulation, solving technical problems using math tools, and weather prediction.

Uploaded by

علی محمد قادر خضر
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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Soran university

Faculty of engineering

Chemical engineering department

[Applications of numerical method in chemical engineering]

Name of student;

Ali Muhammad qadir

Supervised by :

Mahfouz rostamzadeh

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Introduction:
Numerical methods in chemical engineering deal with a broad range of problems starting from
calculations on atomic or molecular level to the optimization of complete chemical plants. From
an engineer's point of view, we will expound the following subjects:

 quantum mechanical calculations of atoms and molecules.


 numerical treatment of chemical reaction kinetics.
 transport processes
 mathematical description of unit operations.
 stationary and instationary simulation and optimization of chemical plants.

Numerical analysis is the area of mathematics and computer science that creates, analyzes, and
implements algorithms for solving nu-merically the problems of continuous mathematics. Such
problems originate generally from real-world applications of algebra, geometry and calculus,
and they involve vari- ables which vary continuously; these problems occur throughout the
natural sciences, social sciences, engineering, medicine, and business. During the past half-
century, the growth in power and availability of digital computers has led to an increasing use
of realistic mathematical models in science and engineering, and numerical analysis of
increasing sophistication has been needed to solve these more detailed mathematical models
of the world. The formal academic area of numerical analysis varies from quite theoretical
mathematical studies to computer science issues. With the growth in importance of using
computers to carry out numerical procedures in solving mathematical models of the world, an
area known as scientific computing or computational science has taken shape during the 1980s
and 1990s. This area looks at the use of numerical analysis from a computer science
perspective. It is concerned with using the most powerful tools of numerical anal-ysis,
computer graphics, symbolic mathematical computations, and graphical user interfaces to
make it easier for a user to set up, solve, and interpret complicated mathematical models of the
real world.

Types of numerical methods


1. Newton Rapshon method ( Newton's Iteration method ) : This is the fastest method,
but requires analytical computation of the derivative of f(x). Also, the method may not
always converge to the desired root. We can derive Newton’s Method graphically, or by
a Taylor series.
2. Secant method: based on linear interpolation at last two iterates.

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3. Iteration method : The Iterative Method is a mathematical way of solving a problem
which generates a sequence of approximations. This method is applicable for both linear
and nonlinear problems with large number of variables.
4. Bisection method : The bisection method is the easiest to numerically implement and
almost always works. The main disadvantage is that convergence is slow. If the bisection
method results in a computer program that runs too slow, then other faster methods
may be chosen; otherwise it is a good choice of method.
5. Gauss Seidel Method : This method is modification of the Jacobi’s iteration method. It is
defined on matrices with non-zero diagonals, but convergence is only guaranteed if the
matrix is either diagonally dominantor symmetric positive definite. The equation A 𝑥 =b,
which is (L+D+U) 𝑥=b, can be written as (D+L) 𝑥 = −U 𝑥+b. This reducesto

6. Gauss Jacobi's Method: The Jacobi method is a method of solving a matrix equation on
a matrix that has no zeros along its main diagonal. Each diagonal element is solved for,
and an approximate value put in. The process is then iterated until it converges.
7. Curve Fitting: Curve fitting is the process of constructing a curve, or mathematical
function, that has the best fit to a series of data points, possibly subject to constraints.
Curve fitting can involve either interpolation, where an exact fit to the data is required,
or smoothing, in which a "smooth" function is constructed that approximately fits the
data.

Applications of numerical in chemical engineering


 stationary and instationary simulation and optimization of chemical plants
 quantum mechanical calculations of atoms and molecules
 Network Simulation
 transport processes
 Solving practical technical problems using mathematical tools
 Weather prediction

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