| Project | Computational Chemistry Education Outreach Program |
| Contact | Bob Gotwals ("Bob2") |
| 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. |