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…

Computational thinking is a component of the Science and Engineering Practices in the Next Generation Science Standards, which were adopted by some states. We describe the activities in a high school chemistry course that may develop students' computational thinking skills by primarily using Excel, a widely available spreadsheet software. These…

Literacy requires reading comprehension, and fostering reading skills is an essential prerequisite to and a synergistic enabler of the development of writing skills. Reading comprehension in the chemical sciences not only consists of the understanding of text but also includes the reading and processing of data tables, schemes, and graphs. Thus,…

Optimization of a chromatographic separation within the time constraints of a laboratory session is practically impossible. However, by employing a HPLC simulator, experiments can be designed that allow students to develop an appreciation of the complexities involved in optimization procedures. In the present exercise, a HPLC simulator from "JCE…

Chemical process simulation is one of the most fundamental skills that is expected from chemical engineers, yet relatively few graduates have the opportunity to learn, in depth, how a process simulator works, from programming the unit operations to the sequencing. The University of Calgary offers a "hands-on" postgraduate course in…

A discussion on how a spreadsheet simulation of linear-molecular spectra could be used to explore the dependence of rotational band spacing and contours on average bond lengths in the initial and final quantum states is presented. The simulation of hydrogen chloride IR, iodine UV-vis, and nitrogen UV-vis spectra clearly show whether the average…

Described are several spreadsheet templates which use the functions of iteration and logical look-up which allow students to calculate and graph quantum mechanical functions and to simulate rotational and vibrational energy level and spectra. The templates are listed in the appendix. (KR)

Illustrated is the use of spreadsheet programs for implementing finite difference numerical simulations of chromatography as an instructional tool in a separations course. Discussed are differential equations, discretization and integration, spreadsheet development, computer requirements, and typical simulation results. (CW)

"Spreadsheets in Physical Chemistry" contains reviewed and classroom tested Lotus 1-2-3 and SuperCalc IV templates and handouts designed for use in physical chemistry courses. The 21 templates keyed to Atkins' physical chemistry textbook, the 7 numerical methods templates, and the 10 simulation templates are discussed. (MVL)