Lecture

Numerical Methods in Chemistry

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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)

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.

Kevin Sivula

See webpage for more info limno.epfl.ch Teaching & PhD PhD Students Odile Louise Andres, Arthur Eliot Bouchez, Benjamin Goldman, Nicolas Johannes Diercks, Aurélie Fanny Marie Célérien, Jiajun Li, Louise Marie Foltzer-De Cian, Melanie Victoria Johanning, Nils William Laurent Golay Past EPFL PhD Students Andrea Gasperini, Pauline Bornoz, Xavier Adrian Jeanbourquin, Xiaoyun Yu, Mathieu Steven Prévot, Muhammad Aiman Bin Rahmanudin Hamdan, Nhât-Tân Vuong, Yongpeng Liu, Arvindh Sekar, Barbara Alexandra Primera

Official source

Ontological neighbourhood

Mathematics

Analysis: Numerical analysis

Related concepts (31)

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.

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 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.

MATLAB

MATLAB (an abbreviation of "MATrix LABoratory") is a proprietary multi-paradigm programming language and numeric computing environment developed by MathWorks. MATLAB allows matrix manipulations, plotting of functions and data, implementation of algorithms, creation of user interfaces, and interfacing with programs written in other languages. Although MATLAB is intended primarily for numeric computing, an optional toolbox uses the MuPAD symbolic engine allowing access to symbolic computing abilities.

Exponential function

The exponential function is a mathematical function denoted by or (where the argument x is written as an exponent). Unless otherwise specified, the term generally refers to the positive-valued function of a real variable, although it can be extended to the complex numbers or generalized to other mathematical objects like matrices or Lie algebras. The exponential function originated from the notion of exponentiation (repeated multiplication), but modern definitions (there are several equivalent characterizations) allow it to be rigorously extended to all real arguments, including irrational numbers.

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