Mathcad Instructional Documents
for
Physical Chemistry

"mathematics is the language in which the gods talk to people" (Platon)

Mathcad Document Index

An Introduction to Mathcad. (Revised August 25, 1997) 

Sidney Young, University of South Alabama
and Theresa Julia Zielinski, Niagara University

Computing a Flame Temperature. (Apr. 10, '96)

Joseph H. Noggle, University of Delaware

Maxwell Boltzman Distribution. (June 26, 1996)

Flick Coleman, Wellesley College

Computing a Liquid-Vapor Phase Diagram. (June 27, 1996)

Sidney Young, University of South Alabama

Ideal Gas Law - Intro to Mathcad (September 21, 1996)

George Hardgrove, St. Olaf College

Real Gases: Defining the Standard State and Quantifying Deviations from Ideality (March 2 1997)

Theresa Julia Zielinski, Niagara University

Joseph H. Noggle, University of Delaware

A Summary of Statistical Thermodynamic Calculations (August 11, 1997)

Sidney Young, University of South Alabama

Theresa Julia Zielinski, Niagara University

Expanded Index

An Introduction to Mathcad.

(c) Sidney Young, University of South Alabama
and Theresa Julia Zielinski, Niagara University
Computational Documents: notes.mcd; intro_1.mcd; intro_2.mcd; intro_3.mcd; intro_4.mcd; intro_5.mcd
This file contains a brief introduction to Mathcad. This introduction includes basic mathematical manipulations, graph preparation, solving for the roots of an equation and some use of solve blocks. Students can learn a few basic skills, enough to get them started in using Mathcad for their own studies and assignments. The text was adapted by TJZ from a document created by Sidney Young, University of South Alabama. It includes material from a warm up document that Sidney used during the NSF supported 1997 "Workshop for Integration of Numerical Methods into the Undergraduate Physical Chemistry Curriculum Using the Mathcad Software" at the University of South Alabama, Mobile Alabama. Sidney Young uses Mathcad extensively in his courses. Comments to Sidney Young syoung@jaguar1.usouthal.edu and Theresa Julia Zielinski tzielins@monmouth.edu .

 

Computing a Flame Temperature. (April 10, 1996)

(c) Joseph H. Noggle, University of Delaware
Computational Document: Flame_Temp.mcd
This Mathcad document presents the essence of computing a flame temperature when combustion is carried out in air and the adiabatic flame model is used. This document was created by J. Noggle from the University of Delaware. His home page is http://www.udel.edu/noggle/noggle.ht m. Comments to Joe Noggle at noggle@UDel.Edu.

The adiabatic flame model was also used in a case study for physical chemistry. This can be found at How Hot is that Flame Anyway?

 

Maxwel Boltzman Distribution.

(c) Flick Coleman, Wellesley College
Computational Document: flick1.mcd (June 26, 1996)
This Mathcad document provides an excellent graphical presentation of the Maxwell Boltzman distribution, integration for different limits, and differentiation on a variable to get the most probable velocity. This document contains good student exercises and instructions. Comments to Flick Coleman at wcoleman@wellesley.edu.

 

Computing a Liquid-Vapor Phase Diagram.

(c) Sidney Young, University of South Alabama
Computational Document: liq_vap.mcd (June 27, 1996)
This Mathcad document shows details involved in the calculation of the liquid-vapor phase diagram for a binary system. It includes both the ideal and non-ideal cases. The ideal case follows from Raoult's Law and the non-ideal case uses the van Laar equation to calculate the activity coefficient of each component. The activity coefficients are then used to generate the phase diagram. Students can use this document as a template to study different azeotrope liquid pairs, do the calculations for their own azeotrope phase diagram experiment or examine the activity coefficients of liquid pairs of interest. Student exercises for using this document must be provided by the instructor. Comments to Sid Young at syoung@jaguar1.usouthal.edu.

 

Ideal Gas Law - Intro to Mathcad

(c) George Hardgrove, St. Olaf College
Student Instructions gasins.mcd (Sept. 21, 1996) and
Computational Document: gasrun.mcd (Sept. 21, 1996)
These documents contain instruction and practice for some basic skills for using Mathcad. Beginners would need to know how to navigate on a Windows 3.1 or Win95 desktop. Included are how to do and use a running index in a calculation, directions for preparing a simple x,y plot, a note on units as used in Mathcad, as well as introductory exercises of how to do symbolic 'solve for' and 'take a derivative' operations. The combination of an instructional document and an executable document permits students who are beginners to quickly get up to steam with Mathcad. The document also introduces students to surface plots. Comments to George Hardgrove at hardgrov@stolaf.edu.

Real Gases: Defining the Standard State and

Quantifying Deviations from Ideality

(c) Theresa Julia Zielinski, Niagara University and

Joseph H. Noggle, University of Delaware

Computational document: himperf.mcd (March 2, 1997)
This document is designed for a junior or senior level course in physical chemistry. In particular the document introduces the techniques for computing the change in enthalpy associated with the temperature change and the expansion of real gases. It uses the imperfection concept. This gives the students a first hand experience with computing thermodynamic properties associated with processes involving real gases. The document shows how to compute the Joule Thomson coefficient and the Joule Thomson inversion temperature for a real gas using the Redlick-Kwong equation. There are seven hands-on exercises for students imbedded in a full text description of the thermodynamic concepts. The connection to refrigeration is made. References are given. The working gas in the document is SO₂. Students can adapt the document to other gases or other equations of state for real gases as mastery exercises. Comments to Theresa Julia Zielinski at tzielins@monmouth.edu and Josph Noggle at noggle@UDel.Edu.

 

A Summary of Statistical Thermodynamic Calculations (August 11, 1997)

Sidney Young, University of South Alabama

Theresa Julia Zielinski, Niagara University

Computational Document: stat_thermo.mcd
In this document students can explore the full set of statistical thermodynamic calculations leading to the prediction of the heat capacity at constant volume from the translational, rotational, vibrational, and electronic partition functions. The document is heavily annotated to permit independent study or review of the concepts. Some questions in the document help students to focus on the chemical concepts while others focus on the mathematical methods. The document demonstrates using the symbolic derivation feature of Mathcad by a derivation of the vibrational contribution to the heat capacity of a molecule. An extension of the calculation of the thermodynamic properties of a molecule is made to predict the equilibrium constant of the dissociation of N₂. The document concludes with the study of the NO molecule which has a low lying electronic energy level. A mastery exercise is included for students to use to extend their understanding. This document was completed during the 1997 "Workshop for Integration of Numerical Methods into the Undergraduate Physical Chemistry Curriculum Using the Mathcad Software" at the University of South Alabama, Mobile Alabama. Comments to Sidney Young syoung@jaguar1.usouthal.edu.and Theresa Julia Zielinski tzielins@monmouth.edu

 

With these documents students have the opportunity to study a three step set of irreversible reactions using an interactive goal directed approach. Background information is given in the Write_up.pdf file; computations are done in the Kin_prj.mcd document. The goal of the project is to optimize a product for sale while minimizing the waste product and amount of starting materials used. The cost associated with each chemical in the process permits students to use manipulations of various input parameters, including time, in order to get a maximum profit. Poorly adjusted parameters result in a net financial loss. This approach to chemical kinetics gives students some appreciation of the factors that control industrial chemical production. Use of these documents would promote discussion of related topics relevant to the chemical industry and chemical production. Development of this document was made possible by the NSF supported 1997 "Workshop for Integration of Numerical Methods into the Undergraduate Physical Chemistry Curriculum Using the Mathcad Software" at the University of South Alabama, Mobile Alabama. Comments to Alvin Bopp at abopp@sunovm.suno.edu.