3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

Autor/inn/en	Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.
Titel	3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry
Quelle	In: Journal of Chemical Education, 92 (2015) 12, S.2106-2112 (7 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
DOI	10.1021/acs.jchemed.5b00409
Schlagwörter	Science Instruction; Chemistry; College Science; Undergraduate Study; Spectroscopy; Hands on Science; Molecular Structure; Energy + Suchen Sie Ihr Suchwort? Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht; Chemie; Grundstudium; Spektroskopie; Energie
Abstract	Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be expanded to more realistic potential and free energy surfaces by creating surface models using 3D printing technology. The printed models include potential energy surfaces for the hydrogen exchange reaction and for rotations of methyl groups in 1-fluoro-2-methylpropene calculated using quantum chemical methods. We also present several model surfaces created from analytical functions of two variables. These models include a free energy surface for protein folding, and potential energy surfaces for a linear triatomic molecule and surface adsorption, as well as simple double minimum, quadruple minimum, and parabolic surfaces. We discuss how these 3D models can be used in teaching different chemical kinetics, dynamics, and vibrational spectroscopy concepts including the potential energy surface, transition state, minimum energy reaction path, reaction trajectory, harmonic frequency, and anharmonicity. (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	2020/1/01