 |
Events
|
 |
|
1998 Conference Attendees
| Project | Computational Chemistry Education Outreach Program |
| Contact | Bob Gotwals ("Bob2") |
| Email | gotwals@shodor.org |
| URL | http://www.shodor.org/compchem
http://www.shodor.org/succeed/projects/compchem |
Project
description | The
purpose of this project is to help chemistry educators (high school through graduate
school) and academically-motivated high school students to investigate complex problems
in chemical structure and mechanism through the use of the technologies, techniques,
and tools of computational quantum chemistry. Through both Web-based delivery
mechanisms and "in-person" intensive workshops, participants are presented with the
foundation knowledge required to use several state-of-the-art computational quantum
chemistry software packages, such as Spartan, Gaussian94, and others. We are also
involved with the ChemViz project through the National Computational Science Alliance
(NCSA). In this program, participants use one of two approaches to electronic
structure and reaction mechanism determinations. Some of the software requires
students to submit text-based input files to calculate properties, with the output
being large text-based files. Participants then receive instruction on how to render
various parts of the output file using a fairly wide variety of chemistry-specific
and other generic scientific visualization packages. Packages include AVS, RasMol,
NCSA Scientific Visualization Tools, and others. Students in our in-house workshop
make use of newer generation software packages which allow them to build molecules
using a graphical builder, perform significant calculations, and request a wide
variety of significant visualizations, such as electron densities, electrostatic
potentials, frontier orbital representations, and others. The visual presentation
of complex systems clearly enhances learning when compared to more traditional,
formulaic representations.The driving belief of both the Web-based and the in-house
workshops is that students and educators should be using the same computational
science research tools that are being used by the research community. Given that,
we work to help students and educators understand those technologies, and be able
to make intelligent decisions about how and when to use them. |
Theoretical
background |
One of the key roles of computational science education is concretion.
Pilkington and Parker-Jones suggest that "through the direct manipulation of objects,
visualization becomes easer, and through visualization, abstract reasoning in the domain
becomes possible. Since simulations model the complex ways in which variables interact,
building a simulation model may, indeed, be the only way to visualize, and hence, gain
an understanding of how a system works". In our own experience, we find that the use,
modification, and creation of models provides students with a significant conceptual
framework around which to dispel misconceptions and begin to recognize and
compartmentalize the complexities of a given system. The ability to interpret
text/numeric output data and create meaningful visualizations provides, in our opinion,
significant observational opportunities for the students. We have a continuum that we
use in our work that probabaly best informs what we do: Noise Signal Data Information
Knowledge Truth In Science, one often is presented with "noise", sometimes from which a
signal can be extracted. What the signal is often depends on the filter being used, and
different filters can generate different signals. Signals can be organized into data,
representing patterns. We then FORM a judgement about that data by bringing IN the data
to our knowledge domain, from which truths can be elucidated. We happen to believe
that the use of a modern computational science approach is one of the best methodologies
for helping the student to move through that continuum. |
| Challenges | We are interested
generally in how the appropriate and authentic use of computational science technologies,
techniques, and tools can impact the learning curve of the student and serve as a tool
for change in how the educator approaches his or her craft. As mentioned above, we
believe that students and teachers can and should be using the same computational tools
as are found in the scientific community. As such, one of the main questions/issues we
confront is: what level of effort and resources (instruction, development of
instructional materials, time, follow-up, etc.) are required to provide learners with
the appropriate background knowledge and technical experience to be able to investigate
interesting scientific behaviors from a computational perspective? We are also
interested in looking at identifying realistic cognitive readiness for the use of
various computational approaches. A short case in point: it was suggested to us that
a new version of the package Spartan, recently ported to Macs and PCs, was probably too
difficult and hence inappropriate for young, novice chemistry students. We conducted a
30-hour workshop with two groups of high school students (ages 15-17), several of whom
for which this represented their first exposure to chemistry. Working through a series
of carefully-designed lectures, mini-projects, and structured labs, the students were
able to work with a partner to do a complete investigation of a problem of their own
choosing. The results are available at: http://www.shodor.org/succeed/projects/compchem
Based on this brief experience with a limited number of (admittedly) self-selected
students, we would argue that a computational quantum chemistry approach is not
unrealistic, even for novice chemistry students. Because of its natural reliance on
visualization techniques and "concrete" manipulation of molecules in three-dimensions,
we believe that the use of these technologies may actually represent a more realistic
and reasonable approach to basic chemical education than some of the more "traditional"
methods. |
| Partnership | For
this particular project, we are interested in working with others with the same interest
and/or expertise in computational chemistry, scientific visualization, and computational
science education in the development of quality educational materials for use in the
classroom (target elementary through graduate school). We are tasked, through another
project, with the development and maintenance of a repository of resources available for
use in computational science education. In chemistry, we are interested in working with
others to help us to keep up to date on new technologies, especially in visualization,
that might have use in rendering chemistry-specific data into appropriate visualizations.
We are also interested in identifying expertise in helping us to more quantitatively
evaluate the effectiveness of what we are working to do in our computational chemistry
outreach efforts. We are not educational researchers, and would welcome the opportunity
to collaborate with those who are, in an effort to be able to contribute to the body of
knowledge on the usefulness of computational science approaches to science and
mathematics education. We also wish to use our partnerships to help disseminate the
materials that we have developed and to be able to work with and encourage others to
consider the use of computational chemistry as an important tool in chemical education. |
|
