Using Computers in Physical Chemistry -

The Role of Symbolic Mathematics Software

and
Context Rich Projects in Physical Chemistry
Lecture and Laboratory Course

Theresa Julia Zielinski

Department of Chemistry, Medical Technology, and Physics
Monmouth University
400 Cedar Avenue
West Long Branch, NJ 07764

tzielins@monmouth.edu

Abstract

Physical chemistry instruction can no longer depend on a standard textbook and a competent
lecturer for developing student skills. Modern and practical physical chemistry experiences can
no longer rely on blackboard derivations. Students need modern, hands-on, activities that
incorporate classic concepts and provide the requisite practice to develops deeper learning and
insight into the mathematical models used to understand natural phenomena. This paper presents
two approaches that bring greater interactivity and hands-on learning into the physical chemistry
curriculum. The first, the symbolic mathematics collection, uses standard symbolic mathematics
software to enable students to use larger sets of data for analysis and concept construction. The
second, the Physical Chemistry On-Line collection, provides project modules for lecture or
laboratory courses that create opportunities for collaborative work in one course or between
several courses on different campuses.

TJZ acknowledges that partial support for the development of the projects in this report was
provided by NSF through grants DUE #9950809 for the PCOL project, through the NSF DUE
#9455928, New Traditions, University of Wisconsin – Madison, for the SymMath collection, and
through DUE #0226244,the The JCE Digital Library project, Journal of Chemical Education,
University of Wisconsin – Madison.

Introduction

In 1985 Glinski et al. published one of the first uses of a spreadsheets for teaching
physical chemistry (1). This document demonstrated the calculation of activity coefficients for
Pb in amalgams using measurements of the potentials of cells without liquid junction. An
important feature of this spreadsheet was the calculation of the limiting voltage E’ using a sixth
power polynomial and non linear curve fitting with software for use on an Apple II+ computer.
The paper immediately following discussed a program written in Fortran IV for finding the
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solution to a seventeen simultaneous equation system to calculate the equilibrium pH of clouds
and rain drops (2).
These two early papers, clear examples of modernizing the chemistry curriculum with
then modern computer applications, point to some important aspects of using software in the
chemistry classroom. First, the tool must be efficient and effective for conveying the chemistry
concept. It must also provide a mechanism for more advance mathematics, curve fitting, and
model manipulation. Second, applying the tool to a significant problem in chemistry is essential
for maintaining student interest. To this I can add some pedagogical requirements for suitable
instructional computer based instructional materials.
To be effective a computer based instructional module must have a clearly identifiable
goal and some specific learning objectives associated with that goal. A goal is an overarching
idea of what content or skills we want to provide to students. Objectives are the outcomes we
expect from student, namely, what they should be able to do after completing an assigned
activity or section of instruction. Objectives do not state that they will:
 Give students knowledge about activity coefficients,
 Teach students about acid rain,
 Show students non linear curve fitting.
Objectives should be written with action words and include such statements as: After completing
this exercise, students should be able to:
 determine the limiting value for E’ for any amalgam mixture given the potentials as a
function of concentration,
 Prepare a multivariable diagram for concentrations of components of rainwater.
 Explain the method of determining the best fit of a polynomial to data, etc.

State of the Discipline

For the most part traditional instruction does not reflect the current practice in the discipline. A
quick check of the physical chemistry literature in standard journals testifies to this fact. The
standard bomb calorimeter experiment was state of the art in the 1950s. References to it appear
in standard physical chemistry laboratory experiments (3) and many physical chemistry
laboratory texts. Numerous examples of instructions on how to do this experiment and the
calculations can be found on the WWW with a Google search using the phrase “bomb
calorimeter”; there is even brief reference to using the experiment in general chemistry and high
school chemistry courses. Surely active physical chemists teaching the Junior-Senior level
physical chemistry course can find experiments that provide a glimpse of the importance of
physical chemistry to the work of chemists in general and physical chemists in particular in the
21st centruy.

Some obstacles that prevent the physical chemistry course from evolving include cries that the
basics must be taught and that the cost of new instrumentation is prohibitive. I can add to this the
further observation that faculty time is a limited resource and developing new experiments takes
time. Faculty must choose carefully how to divide their time for maintaining smooth career
growth and recognition. My response to this is that one can provide the basics in a richer milieu
using modern research examples. I also contend that many hands make light work and the
creativity of many colleagues can produce a collection for the benefit of all. Below I develop
these ideas
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Traditional physical chemistry instruction is based on lecture presentations focused on the
content of standard texts. In the laboratory a standard sequence of experiments dominates the
landscape and may include experiments that have not changed in over thirty years, for example
the determination of azeotrope composition and boiling temperature (4). In this lies the
conundrum of teaching physical chemistry. How does one balance the desire to prepare a modern
chemistry graduate with the wide range of physical chemistry topics from which faculty can
choose in preparing the graduate? Does using the standard but old experiments adequately
prepare the modern chemistry graduate? Does the standard issue experiment give some
motivation for students to study physical chemistry further? And finally, how can we balance the
need for a modern trained chemist with the resources we have available to us in most
departments.

The pedagogical approach in physical chemistry classes may also need to be examined. Do we
make use of those textbooks or do we inefficiently copy numbers from them to the blackboard?
Are we spending all of our time preparing and delivering standard lecture even when research
shows that there are better ways to promote long term learning? Do we assign tedious numerical
exercises and require hand written homework from students when electronic symbolic
mathematics programs are readily available on most campuses. Have we taken the time to peruse
the literature of active learning to find mechanisms to enhance learning by our students? These
are the questions I have asked myself for many years. These are the questions that motivated my
switch from basic computational chemistry research into development of physical chemistry
curriculum materials. These are the questions that catalyzed the precipitation of ideas from a
diverse physical chemistry community to create modules and SME materials for the teaching
community.

The question before us is how to create a collection of modern instruction materials based
applications of physical chemistry found in the current literature while provide a core of concepts
upon which young chemist can build as a career unfolds over 35 years. I have several
suggestions from which colleagues can choose materials for enhancing the physical chemistry
course. One must remember, however, that we cannot cover all topics in a standard textbook.
Instructors must exercise critical thinking when choosing topics to nourish the growth of young
chemists. They must also not fall into the trap of thinking that developing a topic at the
blackboard fulfills their responsibility as an instructor. One can lecture well and ‘cover’ large
blocks of information, but there is no success as a teacher if students have not learned. This
failure of student learning is best attested to by the notorious low scores on exams that give
physical chemistry courses bad reputations.

A curriculum for 2004 and beyond (5)

A recently published review of the physical chemistry curriculum provides a detailed summary
of the issues confronting physical chemistry instruction. In the paper,
“…we address what physical chemistry content needs to be included in lecture
and laboratory, what education research suggests about how students learn, and
what presentation methods appear to help increase student knowledge. The
incorporation of technological tools into the curriculum is discussed as a means

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 to increase student conceptual understanding. We envision a changed physical
chemistry class structure focused on the student with the instructor using a wide
range of instructional tools including traditional lecture, cooperative
assignments, computer software, modern concept-based laboratories, and an
assessment scheme based on student learning.” (5)
In this paper I will focus on a review of the use of technology for infusing modern topics into
physical chemistry lecture and laboratory instruction. The focus will be on the use of SME
software, computational chemistry software, and multiweek projects. The resources I will
describe are numerous, rich in content, and firmly based in sound pedagogical frameworks and
have been developed by many colleagues and include peer reviewed materials for the Journal of
Chemical Education Digital Library collection.

Symbolic Mathematics Engines (SME) Collection

Since 1996 a collection of SME documents have been collected and archived for use by physical
chemists. This collection at http://bluehawk.monmouth.edu/~tzielins/mathcad/index.htm contains
over 100 documents written by over 20 teaching chemists. The topics areas include
 Mathcad Skills  Gases

 General Chemistry  Classical Mechanics

 Thermodynamics  Crystallography

 Numerical Methods  Statistical Mechanics

 Quantum Basics  Statistics

 Symmetry Topics  Molecular Mechanics

 Spectroscopy  Fourier Methods

 Kinetic Theory
 Advanced Chemistry Topics
 Chemical Kinetics

Approximately half of the documents in the site have been published in the Journal of Chemical
Education (http://jchemed.chem.wisc.edu/) where they will be permanently archived. The total
collection, both peer reviewed and open access documents form part the JCE Digital Library
Collection (JCEDLib (http://jchemed.chem.wisc.edu/JCEDLib/index.html). Usage policy for
these documents follows standard practice for JCE. Faculty may distribute copies of the
documents to students in their classes if they have a JCE subscription or their campus has an IP
based subscription to the Journal. Students can have access to documents if the campus has the
IP based subscription.

Since the collection contains over 100 documents faculty must choose which to use in their
courses. The most effective mechanism is for faculty to require use of an SME from the very
start of a course and build opportunities for students to learn the software as they complete
homework and write laboratory reports throughout the semester. Thus one would start with a

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training exercise for the SME and follow with simple calculations and exercises in every
homework assignment. As the semester proceeds one can introduce skills for doing derivations
that support the concepts in the course. A first example is the integration of Cp(T) to get the
amount of heat required to warm a sample of a material. It is important to emphasize to students
that although this may seem harder at first compared to using paper and pencil, it is actually
easier in the long term when they can use previously developed materials to solve new exercises
or build solutions to more complex problems.

Most of the documents in the collection are written for Mathcad. However, the collection is now
adding Mathematica and Maple documents. Contributions or translations from colleagues who
use Mathematica and Maple are needed to round out the collection and make it useful to a wider
audience. Reviewer volunteers are also needed for documents that are submitted for publication
in the JCE SymMath feature column. The collection will also be adding Stella templates and
reviewers for this software are also needed.

The documents that I use in a quantum chemistry semester include:

 Introduction to Franck-Condon Factors
 An Introduction to Mathcad
 Exploring Orthonormal Functions
 Playing with Waves
 Harmonic Oscillator Wavefunction Explorations
 Introductory Explorations of the Fourier Series
 Learning Molecular Geometry & Symmetry Through Quantum Computations
and Mathcad™ Exercises
 Properties of the Radial Functions
 Blackbody Radiation
 The Iodine Spectrum
 Exploring the Morse Potential
 Vibronic Spectra of Diatomic Molecules and the Birge-Sponer Extrapolation


The documents I use in the thermodynamics course include:

 Computing a Flame Temperature
 Computing a Liquid-Vapor Phase Diagram
 Calculating Enthalpies of Reactions
 van der Waals and Redlich Kwong: Fitting Two Parameter Equations to Gas
Data
 Modeling Stratospheric Ozone Kinetics, Part I and
Modeling Stratospheric Ozone Kinetics, Part II
 Maxwell Distribution of Gas Molecule Velocities
 Fitting a Polynomial to CP vs. T for Ag

I also have many less developed templates for students to use as a resource for completing
various homework assignments. Some of these may include only the typed data for a problem so
that students can focus on the chemistry and not waste time entering data into a Mathcad sheet.
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My collection grows as I perceive the needs of the students. Efficiently completing assignments
is the main reason I use templates with students. I don’t want them to waste time debugging
SME documents. The purpose of the templates is to give students materials through which they
can master concepts. Having said this I must say also that the templates are not just places where
students vary numbers and see what happens. Students have real tasks to complete and they use
the templates to build understanding by constructing modifications and writing about their
observations and insights. Interestingly as the semester proceeds, students become quite facile at
using the software and demonstrate deeper understanding of physical chemistry concepts as
evidenced by more probing questions raised in class and in submitted work.

SME use is also required in the laboratory. All reports must be generated in digital format and
calculations done with SME, either Mathcad or Excel. I collect reports electronically using email
and return annotated reports the same way. Since the physical chemistry laboratory is a
chemistry major designated writing intensive course, students are graded on the quality of the
writing in the report along with the quality of the science. The first draft must be of high quality
with all the science correctly shown. In the a second draft students polish writing and hone skills
such as preparing abstracts and using general scientific journal-like formatting. Some students
prefer to use MSWord and then paste in the components captured from Excel or Mathcad to
make fine reports.

Projects in Physical Chemistry

Over the past few years a group of physical chemists and I have been developing and testing
projects developed to encase basic physical chemistry concepts into themed modern applications.
The url for this collection of these is http://bluehawk.monmouth.edu/
%7Etzielins/PCOLWEB/ChemOnLine/ (6). There are fifteen applications in the collection.

Author(s) Weeks Duration

Project Name Subdiscipline Type Codes Core (C)
Extensions (E)
1. Be My Guest: Theresa Julia Spectroscopy, M (0), L
Thermodynamics Zielinski Thermodynamics
Alex Grushow
of Inclusion Erica Harvey,
Compounds George Shaloub
2. Ozone Kinetics Erica Harvey Kinetics, Numerical M (1), D C (3)
Robert Sweeney Modeling E (2, 1)
3. Real Gases Theresa Julia Thermodynamics M (0), MA (0) C (4)
Zielinski
4. Spectroscopy of I2 George R. Long Spectroscopy M, L/D C (4-5)
Deborah G. Sauder
5. Polymer Elasticity George Shaloub Thermodynamics L C (4)
– Bungee Theresa Julia E (2)
Zielinski
Jumping
6. Polymers are Us Lisa Lever Materials Science, M, L C (3)
Dave Whisnant Thermodynamics E (1, 1)
7. Laser Dyes and George Shaloub Spectroscopy, M, L/D
Molecular Computational
Chemistry
Modeling – The
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 Shady Laser
8. How Hot is That Theresa Julia Thermodynamics M, D
Flame Zielinski
9. Cl2O4 in the David M. Whisnant, Computational G, D
Stratosphere Lisa Lever, Jerry Chemistry,
Howe Thermodynamics
10. Computational Dave Whisnant Computational
Chemistry and Deb Sauder chemistry
Melissa Reeves
Hair Dyes
11. Carbon Clusters David M. Whisnant, Computational
Lisa Lever, Jerry chemistry
Howe
12. Apple Enzyme Kinetics, M (0), L M (0), L
Kinetics Biochemistry
13. Chirality Michael Waxman Spectroscopy
George Long
14. Contrails Franklin Chen Thermodynamics M (0) Scheduled for Fall
2004
15. The DNA Melt Don Estes BioPhysical A new project
Chemistry – scheduled for
testing in Spring
2005
The type codes used above are as follows: M, MA, G, H, S: Mathcad, Mathematica, Gaussian,
Hyperchem, Spartan are used, number in parentheses indicates degree of familiarity or expertise
expected (0 = none, 1 = moderate, 2 = high), L = laboratory component, D = no laboratory
component (dry), L/D = can be run either way, CT = critical thinking level/difficulty rating,
number in parentheses is on a scale of 0-10, with 10 high

These projects are multiweek activities and are usually used by students as two or more
campuses. The mechanism for this is collaborative learning. The projects are designed to include
both instruction, experiment, calculation, writing, and group work. Several different approaches
can be used to implement these projects.

First one must examine the collection and decide if there is a topic that you wish to explore in a
non traditional format. Some projects can be done in a lecture only course. The It's a Gas project
is an example. Second, one must decide wheather to do the project locally or intercollegiately.
We have tried both approaches successfully. Local use requires a large enough class so that
groups can be assigned to work out the details of the project. I ntercollegiate use requires two or
more collaborating courses and faculty. Third, a course ware program on one campus through
which students can interact. We have used WebCT, Blackboard, and Educator.

Projects usually run five weeks and the various aspects of the project are completed along side of
regularly scheduled laboratory assignments or as part of regular class work. Students are
expected to monitor the project asynchronously by checking the discussion board or email for the
course server at least daily. Some projects requires students on one campus to perform an
experiment and share data followed by group analysis. Other projects assign different
compounds to different groups of students for analysis. The precise protocol followed is
determined by the faculty involved in a project. Grading is locally determined but usually counts

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as one or two laboratory report grades. Some of us require that the discussion essentials during
the project be included in a summary in the final report.

Each module consists of several parts. They have an opening page with developed links through
which students progress as the weeks go by. There is a schedule of weekly activities to keep
students on the target timeline. Pre and post quizzes are available to help guage how students
have progressed from beginning to the end of the project. Although the numbers of students are
small these quizzes give us some hints of areas of instruction that need to be further developed or
refined in the project materials.

The project materials are not meant to be used precisely as originally designed. Our goal was to
construct complete projects that could be adapted to local needs by instructors. We also have the
goal of providing models from which similar projects can be develope for physical chemistry and
other parts of the chemistry curriculum. My personal vision is that we need to develop this
mechanism further as a way to utilize technology and enhance learning by students. Traditional
instruction is too passive and many of us teach in departments where the enrollment in physical
chemistry is small. Bringing intercollegiate groups of students together in a project gives the
students an opportunity to see and work with folks beyond thier local campus. This models what
chemists do through online activities such as this conference. In fact the idea for these projects
originated through from the original test for online courses being hosted by the Committee on
Computers in Chemical Education. George Long was one of the original collaborators on that
project and he has continued his work in this area in numerous ways.

More detail on the structure of projects and their implementation can be found at the project web
site (6). I draw your attention to the Handbook and Instructor Notes sections of this web site.
Useful information regarding the implementation and strategies used by many colleagues are
summarized there.

Conclusion:

Although I am the sole author of this paper, I want acknowledge that the work described here is
the due to many contributors. There names can be found in the various links provided in this
paper. The SymMath motto is that 'many hands make light work'. It has been my pleasure to
collect and archive the SymMath collection and to assist in creating the PCOL project materials.
I invite others to contribute SymMath documents or to develop OnLine projects to share with the
teaching community. I also request that folks let me know if they are available to review
SymMath materials for Mathcad, Maple, Mathematica, Matlab, or Stella documetns. Well written
materials will be added to the collection and sent for peer review if the author requests.

1. Rosenberg, R. M.;Hobbs, E. V. J. Chem. Educ. , , . 1985, 62,140-141.

2. Vong, R. J.;Charlson, R. J. J. Chem. Educ. 1985, 62,141-143.
3. Jessup, R., S. Precise Measurement of Heat of Combustion with a Bomb Calorimeter, vol
Monograph 7: Nat. Bur, Std. U.S.; 1960.

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4. Glinski, R. J.; Smith, C. W.;Cooke, J. B. J. Chem. Educ. 1999, 76,227-228.
5. Zielinski, T. J.;Schwenz, R. W. The Chemical Educator 2004, 9,10.1333/s00897040771a.
6. Physical Chemistry On-Line: Building Mastery Through Collaboration on World Wide Web
URL: http://bluehawk.monmouth.edu/tzielins/PCOLWEB/ChemOnLine/