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Lecture

Numerical Methods in Chemistry

In course

ChE-312: Numerical methods

This course introduces students to modern computational and mathematical techniques for solving problems in chemistry and chemical engineering. The use of introduced numerical methods will be demonstrated using the Python programming language. ...

Description

This lecture covers the implementation of numerical methods in MATLAB for solving chemical problems, focusing on differentiation techniques and their applications. Topics include forward and central differences, bisection method, and generating tridiagonal matrices.

Instructors (2)

Kevin Sivula

Ljubisa Miskovic

Ljubisa Miskovic earned his Ph.D. degree in Automatic Control from the Swiss Federal Institute of Technology (EPFL) under the co-supervision of Dominique Bonvin and Alireza Karimi, in 2006. He pursued his postdoctoral studies at the Centre for Systems Engineering and Applied Mechanics, Universite Catholique de Louvain with Michel Gevers before moving to the laboratory of Vassily Hatzimanikatis at the EPFL. In 2010, he became a research scientist. His research interests include systems biology, metabolic engineering, synthetic biology, data-driven control design, system identification, stochastic processes and estimation theory.

Official source

Ontological neighbourhood

Mathematics

Analysis: Numerical analysis

Related concepts (32)

Bisection method

In mathematics, the bisection method is a root-finding method that applies to any continuous function for which one knows two values with opposite signs. The method consists of repeatedly bisecting the interval defined by these values and then selecting the subinterval in which the function changes sign, and therefore must contain a root. It is a very simple and robust method, but it is also relatively slow. Because of this, it is often used to obtain a rough approximation to a solution which is then used as a starting point for more rapidly converging methods.

Numerical analysis

Numerical analysis is the study of algorithms that use numerical approximation (as opposed to symbolic manipulations) for the problems of mathematical analysis (as distinguished from discrete mathematics). It is the study of numerical methods that attempt at finding approximate solutions of problems rather than the exact ones. Numerical analysis finds application in all fields of engineering and the physical sciences, and in the 21st century also the life and social sciences, medicine, business and even the arts.

Brent's method

In numerical analysis, Brent's method is a hybrid root-finding algorithm combining the bisection method, the secant method and inverse quadratic interpolation. It has the reliability of bisection but it can be as quick as some of the less-reliable methods. The algorithm tries to use the potentially fast-converging secant method or inverse quadratic interpolation if possible, but it falls back to the more robust bisection method if necessary. Brent's method is due to Richard Brent and builds on an earlier algorithm by Theodorus Dekker.

Numerical methods for ordinary differential equations

Numerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.

Numerical methods for partial differential equations

Numerical methods for partial differential equations is the branch of numerical analysis that studies the numerical solution of partial differential equations (PDEs). In principle, specialized methods for hyperbolic, parabolic or elliptic partial differential equations exist. Finite difference method In this method, functions are represented by their values at certain grid points and derivatives are approximated through differences in these values.

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Numerical Methods for Boundary Value Problems

Covers numerical methods for solving boundary value problems using finite difference, FFT, and finite element methods.

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Covers open methods, Newton-Raphson, and secant method for iterative solutions in numerical methods.

Tissue-level Wave Patterns: Cellular Oscillators and Genetic Waves

Explores tissue-level wave patterns, cellular oscillators, genetic waves, and gene expression patterns in cellular differentiation.

Nonlinear Equations: Bisection Method

Introduces root finding using the bisection method for nonlinear equations, illustrated with a three-tanks system example.

Numerical Methods: Boundary Value Problems