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January 2003

News about Science, Technology and Engineering at Iowa State University

Fuel cells may be the energy of the future
Russell Walters, Iowa State University assistant professor of civil and construction engineering, wants to provide the public with an alternative avenue for purchasing clean, reliable, economic power. He is studying the economics of using fuel cells to power homes and businesses.

"The main goal of the study is to determine if it is economically feasible for an electrical contractor or supplier to enter the fuel cell market," Walters said. "Fuel cells present a new way of providing power to our homes, businesses and even our cars," he added.

Fuel cells produce power more efficiently when compared to today's power generation systems, and they do it without producing air pollutants. But because fuel cells are an emerging technology, they are expensive. Walters said that the project is already 80 percent completed and preliminary results show that fuel cells are economical in limited circumstances, including in businesses that place a high value on power availability, like banks and telephone switching stations. These places have already made major investments in backup power systems.

The Electrical Contracting Foundation provided Walters' team with $54,000 for the research. For more information, contact Walters, (515) 294-2171, or Bridget Bailey, ISU News Service, (515) 294-6881.

Software's metabolic maps help scientists navigate
Botany professor Eve Wurtele, computer and electrical engineering associate professor Julie Dickerson and statistics associate professor Diane Cook, all at Iowa State University, developed software that illustrates the interconnections between genes and metabolism -- the process that makes starch, oil and other products. The METNET software will allow scientists to more rapidly and efficiently develop and investigate theories about plant metabolism and the biology of other organisms.

The team will improve the software with a $300,000, two-year grant from the National Science Foundation's Arabidopsis 2010 program. The program's goal is to discover the function of every gene in the model plant Arabidopsis thaliana. Additional support for the software development has been provided by Iowa State University, ISU's Plant Sciences Institute and industry.

The idea is to find connections between messenger RNA (the template for protein assembly), the proteins the messenger RNAs encode and the metabolites they govern. The program integrates a map showing the network of chemical reactions, data on gene expression and emerging software tools. The data is clustered and visualized by a novel method that includes rotating the multidimensional data through two-dimensional space.

FCModeler (for "fuzzy cognitive modeling") was developed by Dickerson as a way for researchers to link data and make educated guesses about messenger RNA-protein-metabolite relationships. Researchers can then test those theories. FCModeler will contain a map of the regulatory and metabolic network of Arabidopsis. Researchers will be able to choose parts of the map and use the modeling to understand how network components influence each other. For more information, contact Wurtele, (515) 294-8989; Dickerson, (515) 294-7705; or Teddi Barron, ISU News Service, (515) 294-4778.

It's all in the GAMESS
Ames Laboratory scientists at Iowa State University -- led by Mark Gordon, director of the lab's Applied Mathematics and Computational Sciences Program -- are expanding a computational chemistry code that provides extensive and detailed information about how things work on the molecular scale. The General Atomic and Molecular Electronic Structure System (GAMESS), includes a hierarchy of quantum chemistry methods that helps solve problems relating to molecules. Using GAMESS, the Gordon group is making major contributions to the design of new rocket fuels for the Air Force and new optical materials, fuels and wear-resistant coatings for the Department of Defense.

GAMESS is a "legacy" code that was assembled in 1977 from existing quantum chemistry computer programs by the National Resource for Computations in Chemistry. The project ended in 1981, but the Gordon group has continued to enhance the software suite over the years, developing new functionalities and parallelizing the code. The researchers have created sophisticated and complex methods for GAMESS to address intermediates -- unusual chemical species that may have lifetimes of only picoseconds or femtoseconds, but may be very important in the overall chemical reaction. In addition, GAMESS includes novel graphics visualization programs that ease the task of interpreting the complicated calculations performed by GAMESS.

A novel feature of GAMESS is the effective fragment potential. EFP is a sophisticated model to predict how solvents effect chemical reactions and to predict the behavior of liquids. Treating a molecular system with EFPs makes it possible to complete an entire calculation in significantly less computer time than a full quantum calculation.

GAMESS is distributed at no cost to users by accessing and signing a license agreement. For more information, contact Mark Gordon at; Mike Schmidt, associate scientist, (515) 294-9796; or Saren Johnston, Ames Lab Public Affairs, (515) 294-3474.


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