speakers

Distributing Chemical Kinetics Simulator over the Web.

Frances Houle, IBM Almaden Research Center, San Jose, California
Session number: 7

Distributing Chemical Kinetics Simulator on the Web

F. A. Houle and W. D. Hinsberg
IBM Almaden Research Center, San Jose, CA 95120

Chemical Kinetics Simulator (CKS) is a unique package consisting of software and documentation that allows rapid and accurate simulations of many types of chemical reactions. Originally developed for internal use at IBM, it has been available worldwide since 1996 for a no-cost license from our Web site, www.almaden.ibm.com/st/msim. In that time more than 10,000 copies have been downloaded in 90 countries, with a user base in education, industrial, academic, and national research labs, and government agencies. Its primary educational uses are as a tool for chemistry and chemical engineering courses and labs in grades 7-12 and college-level, and for independent study and student projects. In this talk some of our considerations in the design of the package and our website will be discussed.

In developing and distributing CKS, our primary focus has been on creating a reliable resource that would be of use to scientists at all levels. We were especially mindful that simulations are not commonly used in chemistry, and that chemical kinetics is no longer a major focus of the undergraduate curriculum. Accordingly, the materials we distribute are designed for ease of use, with extensive documentation, literature references and demonstration simulations to teach basic concepts in kinetics and simulation techniques. All materials underwent extensive testing by various expert and non-expert users, who were very helpful in refining the user interface and finding bugs. The documentation and context-sensitive help system were written under our direction by a non-expert in order to be sure they were understandable to even the most novice user.

In 1995, when we began preparing CKS for Web distribution, there were few models for how our Web site should be organized. We used the following principles to guide our decisions. First, it is essential that the site and the package be credible. We believed that ensuring accuracy of the code would not be enough, that we would have to convey a sense of connectedness to the literature and of permanence and ownership on our website to reassure users that we will stay involved with CKS for the long term. We have posted information about us on the site including contact information, and promptly answer all queries from our users. Second, the Web site and the CKS package would have to be easy to maintain. Since simulator development and user support are not our main work project at IBM, we had to be sure we would not spend a lot of time on CKS issues. Therefore, we used an application framework to write the user interface so there is a single set of source code for all platforms. We have included a great deal of information about the simulator and how to use it on our web site to keep to a minimum the number of questions that we would have to be contacted to answer. Third, the site and CKS had to obey all copyright laws, the code was certified to be completely original, and we had to obtain an IBM license. Finally, our site and its contents had to be easily accessible, especially to visitors with old computers and software. The downloadable materials had to be minimal in size, run on many computers and operating systems, and be available at no cost under a user-friendly license. We had to be easy to find with a search engine, and listed on various resource sites.

We believe that our approach to creating and distributing CKS has worked well. CKS has been widely accepted througout the world in the education and R&D communities while requiring only a small amount of ongoing effort on our part. Although most aspects of the project have been successful, one area remains to be improved. We had hoped to have a great deal of interactivity with our users via our web site, with possible development of a user forum, a demo, lab and lecture plan repository, and discussion of CKS applications. This has not happened despite our efforts to stimulate it. We suspect that this type of web use is still not mainstream, and anticipate that in time it will develop.


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