JCE Software, 2B1: Spreadsheets in Physical Chemistry

Spreadsheets in Physical Chemistry

David M. Whisnant
Wofford College, Spartanburg, SC 29301

Note:
This issue is out of print.

Spreadsheets are high-level programming languages (1). Though not as broadly applicable nor as customizable as traditional languages, they are much more accessible to the average computer user. Spreadsheets in Physical Chemistry contains reviewed and classroom tested Lotus 1-2-3 and SuperCalc IV templates (spreadsheet "programs") and handouts that are designed to be used in physical chemistry courses. These materials and the techniques they embody will also be useful for chemists and students in many other areas. The package contains the several modules described below.
Introduction to Spreadsheets
This module consists of a "hands-on" introduction to spreadsheet programming. It begins with three demonstration templates and then leads users through the development of their own templates, in the process acquainting them with important spreadsheet commands. The emphasis in this handout is on ease of use rather than completeness. It offers enough guidance so that most users can learn to use spreadsheets as tools for the calculations required in physical chemistry lecture and laboratory.
Numerical Methods Templates
A set of numerical methods templates and handouts are part of this module. Templates from this set, which includes Newton-Raphson, four least-squares, and two numerical integration routines, can be merged with spreadsheets that users have developed themselves. They also can be used as stand-alone templates to help work problems. For instance, one template provides a linear regression analysis and plot.
Simulation Templates
Ten simulation templates that are suitable for use in or out of the classroom are included. The simulations were written for users to run individually as "what if" exercises, allowing them to explore models developed in class or to gain experience before encountering a topic in lecture. Among the topics treated by the simulations are temperature dependence of the equilibrium constant, solid-liquid phase diagrams, enzyme kinetics, kinetic versus thermodynamic control of reactions, particle-in-a-box model, simple oscillator, tunneling effect, and Boltzmann distribution. Several pages of notes are supplied with the simulations as an overview for the user. The handouts furnish directions to help users run the simulations and questions to guide them as they think about each simulation's results. If a large screen or overhead projector monitor is available the simulations can be used quite effectively in a classroom to enhance lectures.

Screen from Spreadsheets in Physical Chemistry.
Textbook Problems Templates
The package contains 21 templates keyed to 28 problems from the physical chemistry textbook by Atkins (2). Each template, which includes a section at the end to point out special features, illustrates how spreadsheets can be used to solve different types of physical chemistry problems. The templates can be used to suggest problems for which spreadsheets might be appropriate tools. They also furnish examples of more advanced spreadsheet operations that move beyond the treatment in the introductory handout. The problem templates will be useful to those who use a textbook other than Atkins'; many of the problems are similar to those found in other textbooks. The problem templates also could be used effectively for classroom demonstration.
Spreadsheets in Physical Chemistry assumes that users are novices who have received a brief introduction to IBM-PC compatible computers and the MS-DOS operating system; it assumes no prior knowledge of spreadsheets, but users must own a spreadsheet program. It provides tools to help anyone become a routine user of spreadsheets and to explore applications of computers through simulations and problem solving.
Hardware and Software Requirements
Spreadsheets for Physical Chemistry requires a computer that will run either SuperCalc IV or Lotus 1-2-3. In practice this means an IBM PC or compatible running IBM PC DOS or MS-DOS versions 3.0 or higher and with at least 256K RAM. (More memory than 256K is desirable.) The templates are supplied on 5.25-in. disks. The spreadsheet program itself is not supplied--you must own a copy of either SuperCalc IV or Lotus 1-2-3 to use this issue without modification. Since many of the templates produce graphs, a graphics adapter (CGA, EGA, VGA, or Hercules) will be needed. A printer (compatible with the IBM Graphics Printer) is desirable in order to prepare hard copies of graphs but is not necessary to run the templates. Since many of the templates are useful for classroom demonstration, large monitors, overhead projection units, or color video projectors (3) may also be useful.
Literature Cited

Kay, A. Sci. Am. 1984, 251(3), 53.
Atkins, P. W. Physical Chemistry, 3rd ed.; Freeman: New York, 1986.

First Published: June 1989
Citation: Whisnant, D. M. . Spreadsheets in Physical Chemistry J. Chem. Educ. Software 2B1
Keywords: Lecture Aid; Computer Room; Laboratory; Instructor; Calculations and plotting of data; Functions; Linear Least Squares

News | Issues | CD-ROM / Video | Find It! | Technical Support | For Authors

JCE Online | Journal | Software | Internet | Happenings | About JCE | Contact JCE

Last Updated: April 27, 2001
Created: December 3, 1996 Created by: J. L. Holmes
Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.



Spreadsheets in Physical Chemistry
David M. Whisnant Wofford College, Spartanburg, SC 29301

Note:	This issue is out of print.

Spreadsheets are high-level programming languages (1). Though not as broadly applicable nor as customizable as traditional languages, they are much more accessible to the average computer user. Spreadsheets in Physical Chemistry contains reviewed and classroom tested Lotus 1-2-3 and SuperCalc IV templates (spreadsheet "programs") and handouts that are designed to be used in physical chemistry courses. These materials and the techniques they embody will also be useful for chemists and students in many other areas. The package contains the several modules described below. Introduction to Spreadsheets This module consists of a "hands-on" introduction to spreadsheet programming. It begins with three demonstration templates and then leads users through the development of their own templates, in the process acquainting them with important spreadsheet commands. The emphasis in this handout is on ease of use rather than completeness. It offers enough guidance so that most users can learn to use spreadsheets as tools for the calculations required in physical chemistry lecture and laboratory. Numerical Methods Templates A set of numerical methods templates and handouts are part of this module. Templates from this set, which includes Newton-Raphson, four least-squares, and two numerical integration routines, can be merged with spreadsheets that users have developed themselves. They also can be used as stand-alone templates to help work problems. For instance, one template provides a linear regression analysis and plot. Simulation Templates Ten simulation templates that are suitable for use in or out of the classroom are included. The simulations were written for users to run individually as "what if" exercises, allowing them to explore models developed in class or to gain experience before encountering a topic in lecture. Among the topics treated by the simulations are temperature dependence of the equilibrium constant, solid-liquid phase diagrams, enzyme kinetics, kinetic versus thermodynamic control of reactions, particle-in-a-box model, simple oscillator, tunneling effect, and Boltzmann distribution. Several pages of notes are supplied with the simulations as an overview for the user. The handouts furnish directions to help users run the simulations and questions to guide them as they think about each simulation's results. If a large screen or overhead projector monitor is available the simulations can be used quite effectively in a classroom to enhance lectures. Screen from Spreadsheets in Physical Chemistry. Textbook Problems Templates The package contains 21 templates keyed to 28 problems from the physical chemistry textbook by Atkins (2). Each template, which includes a section at the end to point out special features, illustrates how spreadsheets can be used to solve different types of physical chemistry problems. The templates can be used to suggest problems for which spreadsheets might be appropriate tools. They also furnish examples of more advanced spreadsheet operations that move beyond the treatment in the introductory handout. The problem templates will be useful to those who use a textbook other than Atkins'; many of the problems are similar to those found in other textbooks. The problem templates also could be used effectively for classroom demonstration. Spreadsheets in Physical Chemistry assumes that users are novices who have received a brief introduction to IBM-PC compatible computers and the MS-DOS operating system; it assumes no prior knowledge of spreadsheets, but users must own a spreadsheet program. It provides tools to help anyone become a routine user of spreadsheets and to explore applications of computers through simulations and problem solving. Hardware and Software Requirements Spreadsheets for Physical Chemistry requires a computer that will run either SuperCalc IV or Lotus 1-2-3. In practice this means an IBM PC or compatible running IBM PC DOS or MS-DOS versions 3.0 or higher and with at least 256K RAM. (More memory than 256K is desirable.) The templates are supplied on 5.25-in. disks. The spreadsheet program itself is not supplied--you must own a copy of either SuperCalc IV or Lotus 1-2-3 to use this issue without modification. Since many of the templates produce graphs, a graphics adapter (CGA, EGA, VGA, or Hercules) will be needed. A printer (compatible with the IBM Graphics Printer) is desirable in order to prepare hard copies of graphs but is not necessary to run the templates. Since many of the templates are useful for classroom demonstration, large monitors, overhead projection units, or color video projectors (3) may also be useful. Literature Cited Kay, A. Sci. Am. 1984, 251(3), 53. Atkins, P. W. Physical Chemistry, 3rd ed.; Freeman: New York, 1986.


News \| Issues \| CD-ROM / Video \| Find It! \| Technical Support \| For Authors
JCE Online \| Journal \| Software \| Internet \| Happenings \| About JCE \| Contact JCE

Last Updated: April 27, 2001 Created: December 3, 1996	Created by: J. L. Holmes Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.