Developing the Chemist's Inner Coder: A MATLAB Tutorial on the Stochastic Simulation of a Pseudo-First-Order Reaction

Autor/in	Fisher, Aidan A. E.
Titel	Developing the Chemist's Inner Coder: A MATLAB Tutorial on the Stochastic Simulation of a Pseudo-First-Order Reaction
Quelle	In: Journal of Chemical Education, 97 (2020) 5, S.1476-1480 (5 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Zusatzinformation	ORCID (Fisher, Aidan A. E.)
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
Schlagwörter	Chemistry; Computation; Kinetics; Computer Software; Computer Simulation; Spreadsheets; Data Analysis; Coding + Suchen Sie Ihr Suchwort? Chemie; Kinetik; Computergrafik; Computersimulation; Spread sheet; Spredsheets; Spreadsheet; Tabellenkalkulation; Auswertung; Codierung; Programmierung
Abstract	The drive in computational methods and more intuitive software has seen a rise in the number of publications in this area in recent years. Computational simulations can be found in many areas of science from computational biology and chemistry to fundamental physics. These may help synthetic chemists in their drug discovery endeavors and cosmologists predicting astronomical events. This paper is designed to equip chemists with a basic understanding of how loops and conditional statements can be used within both the MATLAB syntax and Excel spreadsheets to simulate dynamic processes. Many commercial software packages require little to no programming and often do not explicitly display the underlying calculations. While these programs are often very efficient for solving a specific problem, they are somewhat limited. Principally, this practical uses a stochastic simulation algorithm to generate the kinetic data of a reversible association reaction. The kinetic data is analyzed using the standard rate laws to highlight to students the effectiveness of this method. Ultimately, the skills developed in this practical will help students in future computational projects, where bespoke coding is necessary. (As Provided).
Anmerkungen	Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2022/1/01