Next: Roots of Equations
Up: Numerical Analysis for Chemical
Previous: Contents
Subsections
수학적 모델이라는 것은 수학적 용어로서 물리적 자연현상의 중요한 부분을
식으로서 구성하는 것이다.
Figure 1.1:
The engineering problem-solving process.
|
|
이러한 수학모델을에서 결과를 얻는 방법은 크게 두가지가 있다.
- Analytical or exact solution
- Numerical solution
위 두가지 가운데 해석적 해를 얻는 방법은 다룰 수 있는 문제가 한정되어 있고
또한 대부분의 실제 문제는 비선형적이고 복잡한 과정이 포함되어 있으므로
적절하지 않다. 그러므로 수치적 해를 구할 수 밖에 없다.
- Programming Style
- Modular Design : Devide into small subprograms
- Top-down Design : Sysmtematic development process
- Structured Programming : How the actual program code is developed
- Flowschart : a visual or graphical representation of an algorithm
- Pseudocode : bridges the gap between flowcharts and computer code
- High-level and Macro Languages : C, Fortran, Basic
- Structured Programming
- consist of the three funcdamental control structures of sequence,
selection, and repetition
- only one entrance and one exit
- Unconditional transfers should be avoided
- identified with comments and visual devices such as indentation,
blank lines, and blank spaces
- Errors or ``Bugs''
- Syntax errors
- Link or build errors
- Run-time errors
- Logic errors
- Debugging
- Testing
Significant figure : The reliability of a numerical value
- Accuracy : How closely a computed or measured value agrees with the
true value
- Precision : How closely individual computed or measured values agree
with each other
- Truncation error : approximations are used to represent exact
mathematical prodedures
- Round-off error : numbers having limited significant figures are used
to represent exact numbers
See Figure 3.10, 3.11 and 3.12 in the textbook.
If a function
can be represent by a power series on the interval
, then the function has derivative of all orders on that interval
and the power series is
 |
(1.1) |
and this power-series expansion of
about the origin is called a
Maclaurin series.
If the expansion is about the point
, we have the Taylor series
 |
(1.2) |
Taylor series specifies the value of function at one point,
, in terms
of the value of the function and its derivatives at a reference point,
.
It is occasionally useful to express a Taylor series in a notation that
show how the function behaves at a distance
from a fixed point
. If
we call
in the preceding series, so that
, we get
 |
(1.3) |
Or with the substitution
and
we have an alternate form
 |
(1.4) |
term is a reminder term to account for all terms from
to
infinity:
 |
(1.5) |
Figure 1.2:
The approximation of
with various order of Taylor series.
|
|
- Mean-value theorem:
If a function
and its first derivative are continuous over an
interval from
and
, then there exists at least one point on
the function that has a slope, designated by
, that is parallel to
the line joining
and
.
See Figure 4.3 in the textbook.
Taylor series expansion of
:
 |
(1.6) |
Truncate the series after the first derivative term:
 |
(1.7) |
And
 |
(1.8) |
Truncation error is
 |
(1.9) |
or
 |
(1.10) |
The error of our derivative approximation should be proportional to the
step size. Consequently, if we halve the step size, we would expect to
halve the error of the derivative.
- Forward Difference Approximation
 |
(1.11) |
or
 |
(1.12) |
where
is the first forward difference.
- Backward Difference Approximation
 |
(1.13) |
or
 |
(1.14) |
- Central Difference Approximation
 |
(1.15) |
Notice that the truncation error is of the order of
in contrast to
the forward and backward approximations that were of the order of
. Consequently, the Taylor series analysis yields the practical
information that the centered difference is a more accurate representation
of the derivative.
Next: Roots of Equations
Up: Numerical Analysis for Chemical
Previous: Contents
Taechul Lee
2001-11-29