Argonne News

Even though combustion provides 85 percent of the energy humans use, little is known about many of its most basic chemical reactions. Researchers in Argonne's Chemistry Division have brought together advances in theoretical chemical kinetics and high-performance computing to speed research in the chemistry of fuel combustion.

The chemists developed a new approach to predict the rates of chemical reactions that greatly increases efficiency while maintaining accuracy, cutting costs and allowing research to expand to larger molecules.

“Our research goal,” said senior chemist Larry Harding (CHM), “is to provide data for the development of accurate models of combustion chemistry to be used in the design of more efficient or cleaner-burning combustion devices. We want to understand in detail the kinetics of each of the individual reactions key to combustion chemistry.”

These chemists are performing basic chemistry research on radical-radical reactions relevant to the combustion of hydrocarbons. Radicals are unstable molecules with at least one unpaired electron. The advances in predicting reaction rates will also improve research in atmospheric and interstellar chemistry, including global warming and ozone issues. More accurate rate constants for the individual reactions will lead to better predictions.

Accurate experimental measurements of these reaction rates are challenging because the radicals are difficult to produce in the laboratory.

Consequently, only a small number of radical-radical reaction rates have been measured accurately. Previous theoretical methods required long computer simulations and could only be applied to small radicals.

“We can now calculate the rates for reactions of interest to us within days to a week, compared to six months to a year previously,” said senior chemist Stephen Klippenstein (CHM). The research findings appeared in the report, “Predictive Theory for the Combination Kinetics of Two Alkyl Radicals” published in the March 14 issue of Physical Chemistry Chemical Physics (8, 1133-1147).

“The new technique couples efficient quantum chemistry and reaction rate theory with large-scale parallel computing,” said Harding. The team of three chemists — including postdoctoral researcher Yuri Georgievskii — adapted a fast but less accurate method for calculating the needed radical-radical interaction potentials with a simple correction to efficiently obtain accurate results.

For the past decade, Harding and Klippenstein split the work into two parts. Klippenstein would generate a thousand geometries of importance. Harding plugged them into his computer codes and calculated the energy for each geometry. They would work back and forth until they had enough data.

“Now that is all automated,” Harding explained, “and we also have this more efficient way of doing the electronic structure calculations. Calculating the energy for one geometry used to take us an hour or two; now it takes about a minute.”

Harding explains “the new method has been successfully applied to both self- (methyl plus methyl) and cross-combinations (methyl plus ethyl) of methyl, ethyl, iso-propyl and tert-butyl radicals, answering a long-standing debate about temperature dependence. The reaction rates decrease with increasing temperature.”

This finding is opposite of expected behavior because most reactions speed up as temperature increases. Before this, many chemists believed that the rates of combination reactions were independent of temperature or that there were small positive temperature dependencies, Klippenstein said.

This new understanding of the temperature dependence is critical because in the past most of the measurements have been performed at room temperature. “Since we are studying combustion at 1,000 to 2,000 Kelvin, large-scale extrapolations were needed,” said Klippenstein.

The researchers are moving on to new territory. The chemists have so far only looked at hydrocarbon radicals; they now want to investigate oxygenated radicals since combustion occurs in the presence of oxygen.

Another topic to be addressed in the near future is resonance-stabilized radicals, which are key to understanding the formation of pollutants such as polycyclic aromatic hydrocarbons and soot. They also have multiple reactive sites, while those they have studied up to now have only a single reactive site.

This Chemistry Division work is supported by the Division of Chemical Sciences, Geosciences and Biosciences in the Department of Energy's Office of Basic Energy Sciences. Research was also performed at Sandia National Laboratory, operated by Sandia Corp., a Lockheed Martin Co.

The Argonne Combined Appeal (ACA) steering committee presented one-time donations of $1,000 each to four local agencies. These gifts are made in honor of the laboratory employees who donate to the combined appeal.

The donations were presented at a recent reception attended by the ACA Steering Committee, Argonne Director Robert Rosner, Kelly Mannsfeld, deputy to the laboratory director, as well as the Argonne employees who nominated the agencies to receive the donations.

“I'm really proud that our employees both donate money and volunteer to coordinate this worthwhile effort,” Rosner said before presenting the donations. Mannsfeld thanked the agency representatives for the work their organizations do, saying, “This is a token of our gratitude.”

The American Lung Association of Metropolitan Chicago, a statewide health organization with the mission of preventing lung disease and promoting lung health. Their services include funding research; providing the latest information on lung health, medications, and medical treatments; smoking cessation programs for adults and teens; family asthma education programs; and support groups and rehabilitation programs.

Edward Foundation's Animal Assisted Therapy program, the first and largest “volunteer dog” program in the region. The program provides patients with visits from specially trained dogs and their handlers. Aside from providing a “touch of home” there are specific therapeutic goals associated with each visit.

Hinsdale Community Service, which provides interim assistance to people in their service area in need of food, housing assistance, clothing, counseling and other emergency services. Staff members and volunteers also help with the needs specific to senior residents of local communities.

Helping Hand Rehabilitation Center, which helps persons with disabilities to achieve their highest level of independence through quality programs and services. The agency has programs and services for both children and adults.

“Organizations such as these do tremendous work in our communities,” said Joe Kilar (EQO), ACA co-chair. “We are happy to be able to contribute to that work.”

Employees who would like to nominate an agency for a one-time donation should contact Kilar at jhkilar@anl.gov or ACA co-chair Sheila Rossi at srossi@anl.gov.

Argonne Combined Appeal (ACA) raffle tickets will be available from ACA lead coordinators and committee members and in the Building 213 Cafeteria daily at lunchtime beginning June 26.

Tickets are 50 cents each or 12 for $5. Prizes include two United Airlines tickets; lunch and dinner for two at the Argonne Guest House; restaurant gift certificates including Houlihan's and Pappadeaux Seafood; and gift certificates for Sure Fire Auto Parts.

Raffle winners will be drawn and announced at the Argonne picnic Saturday, July 8. (Winners need not be present.)

On June 8, the Accelerator Safety Review Committee, chaired by Brad Micklich (IPNS), presented its report to the Director's Safety Council.

Argonne's accelerator facilities must be designed, constructed, operated, and maintained in a manner such that laboratory personnel, the general public, and private or public property are not exposed to undue risk. All facility activities must be conducted in accordance with all applicable governmental regulatory requirements.

To ensure that Argonne's accelerator facilities are operated safely, the Accelerator Safety Review Committee (ASRC) assists the laboratory director in meeting this responsibility and provides objective and independent reviews on matters affecting accelerator safety.

Brad Micklich (IPNS) chairs the ASRC. A radiation physicist for the Intense Pulsed Neutron Source, Micklich conducts research in applied radiation physics. In his spare time, he enjoys riding his bike on area forest preserve trails, listening to music and reading. He has been watching the Soccer World Cup with his family.

The Director's Safety Council, established in April 2006, is an integral part of Argonne's commitment to safety, security, and quality defined by the laboratory's Integrated Safety Management, Integrated Safeguards and Security Management and Quality Assurance programs.

Council members include the laboratory director, deputy laboratory director, deputy to the laboratory director, associate laboratory directors, ESH/QA director, chief operation officer, general counsel, Safeguards and Counterintelligence director, Communications and Public Affairs director, and a University of Chicago representative.

The council provides direction for Environment, Safety, Security and Health (ESS&H) management issues, reviews ESS&H performance to develop and promote plans and establish priorities, establish membership for ESS&H committees, and recognizes, promotes and rewards safe culture. The council meets every other week and focuses on ensuring that Argonne is a safe workplace for its employees.

The council also invites each of the safety committees to present a report. The Director's Safety Council offers guidance, suggestions for improvement and ideas to ensure that safety processes and procedures are adhered to and streamlined so that Argonne employees are able to work safely.

The radiation badges that about 2,000 Argonne personnel wear to monitor radiation exposure are due for their quarterly collection during the week beginning Monday, June 26. Receiving them in a timely manner will help solve a costly problem at Argonne, says Argonne External Dosimetry Group Supervisor Gerald Davidson (EQO).

When badges are returned on time, they can be run through a machine in large batches and read automatically. With late badges, part of the processing must be performed manually, which drives up costs and delays the production of reports of radiation doses at Argonne, Davidson said.

Badges should be returned to their storage racks or to the local health physics office before the end of the day Friday, June 30.

BlueCross BlueShield of Illinois and HMO Blue Access members now have an easy and secure way to access and manage their health care programs. By logging on to a secure Web site called “Blue Access for Members” at www.bcbsil.com, BlueCross BlueShield of Illinois PPO and HMO members can find immediate access to health care and benefit information.

Members will receive a Member Guide at home within the next couple of weeks. This program is free of charge to participants and personal information is secure.

BlueCross BlueShield of Illinois offers a prenatal program called Healthy Expectations to members who are expecting a child and are enrolled in the PPO plan. This plan offers:

Flyers with more information on this program are available in the Human Resources Benefits Office in Building 201, or call the member services number on your ID card.

The laboratory's retirement vendors will send representatives to Argonne during July. To schedule an appointment, call the number listed.

Fidelity — Tuesday, July 11, and Tuesday, July 25. Call the appointment desk at (800) 642-7131.

TIAA-CREF — Wednesday, July 5, Thursday, July 6, and Friday, July 7. Call the appointment desk at (800) 842-2005 or www.tiaa-cref.org/moc.

Prudential — Wednesday, July 5, and Wednesday, July 19. Call Cheryl at the appointment desk at (630) 285-8876.

The Argonne Fire Department is joining thousands of fire departments across the United States and Canada for the 2006 International Fire Fighter Safety Stand-Down. The stand-down started June 21, and continuing until all members of the Argonne Fire Department have participated. The laboratory's fire fighters will suspend all non-emergency activity to focus on safety.

The department will respond to all emergency calls as normal, but between calls, fire fighters, officers and chiefs will take the time to conduct safety training and drills, review safety-related standard operating procedures, discuss accident reports and have an open conversation about fire fighter safety in the department. The focus of the stand-down is on emergency vehicle safety — in particular, on seatbelt use and safe driving through intersections.

“The Argonne Fire Department is committed to serving the employees of Argonne National Laboratory. Keeping our fire fighters safe and healthy helps us respond effectively and keep our community protected,” said Chief Gordon Veerman. “While fire fighter safety is always a priority of the Argonne Fire Department, the stand-down is an opportunity to dedicate a significant amount of time to the safety of our personnel.

“The stand-down also serves to remind Argonne employees to do their part in keeping our laboratory's fire fighters safe,” Veerman said. “Remember to pull to the right when you see fire trucks or ambulances responding, and use caution when driving by emergency scenes where fire fighters or paramedics are helping accident victims.”

Last year, 106 fire fighters died in the line of duty in the United States; 26 of these deaths occurred in emergency vehicle-related accidents. Thousands more were injured while on duty. The purpose of the stand-down is to call international attention to these unacceptable numbers of line-of-duty deaths and injuries and devote an entire day to the critical issue of fire fighter safety.

The stand-down is sponsored by the International Association of Fire Chiefs (IAFC), International Association of Fire Fighters and the IAFC's Volunteer and Combination Officers' Section in partnership with nearly 20 national fire service organizations. For more information, visit www.iafc.org/standdown or call 703/273-0911.

Social Engineering: deception via trust and electronic media

The laboratory community is constantly at risk of falling prey to social engineering: the practice of obtaining confidential information through deception. Recognition and proper reporting of such attacks is integral in the laboratory's defense strategy, and starts with employees.

Employees need to be extremely cautious when they receive electronic material they did not request. This includes e-mail attachments, Web links within an e-mail, CD-ROM/DVD and USB thumb drives received through the physical mail or as handouts and giveaways at meetings or conferences. These items may carry malicious software that when installed, attempts to steal passwords and sensitive information.

Not all of these attacks target a specific individual. Often, the hacker is looking for any possible way into a company's network. More information on this type of attack is available online. Employees who feel they have been targeted should contact the Cyber Security Program Office immediately at cyber@anl.gov or at ext. 2-3456.

The Cyber Security Program Office will run a series of articles on social engineering attacks in Argonne News and Argonne Today. To find out more about Social Engineering, visit the Cyber Security Program Office Web site.

Larsen lauded for contributions to auto innovations

Evelyn Brown

Top General Motors Co. executives recognized the extensive contributions of Argonne's Bob Larsen to university student engineering competitions at the closing ceremonies of the 2006 Challenge X Competition, June 8 in Mesa, Ariz.

Larsen has worked with the U.S Department of Energy and U.S. car companies for two decades to provide collegiate competitions that challenge engineering students to develop vehicles with lower emissions and higher fuel efficiency by tapping into their creativity and using next-generation technology.

GM's Executive Director for Vehicle and Powertrain Integration, Mark Maher, lauded Larsen as the “godfather” of the student vehicle competitions and praised him for his vision.

“In one of Bob's many accomplishments,” said Larry Johnson, director of Argonne's Transportation Technology R&D Center, “he has used the vehicle competitions program as a springboard to the highest levels in the automotive industry to open many doors for Argonne and indeed, change the direction of the automotive industry for the benefit of the country.

With Larsen, Argonne has managed more than 45 advanced-vehicle-technology competitions for DOE since 1987, providing significant technical, educational and promotional benefits to DOE and the nation. More than 15,000 students from 60 institutions in the United States, Canada and Mexico have participated.

“It was gratifying to be recognized by my GM colleagues,” Larsen said. “But the greatest satisfaction is knowing that the thousands of engineers whose lives were changed by this series of vehicle competitions will be the ones who bring the technology that we developed and demonstrated into series production to benefit our nation and its people.”

Larsen is the former director of the Center for Transportation Research, and will continue to manage special projects and act as an advisor to the vehicle competitions.

The 30 GM staff working at the June Challenge X Competition recognized Larsen's vision and success by presenting him with an original sketch of a Corvette and a leather Corvette jacket. Larsen is a fan of the Corvette model and has one on order.

“Many of the people working at the competition, including GM employees, automotive suppliers and Argonne staff have come up through the vehicle competitions themselves,” explained Center for Transportation Research Director Don Hillebrand. “He really has made quite an impact on the future of the automotive industry through these competitions.”

University of Chicago to honor 10 employees and 4 children of employees

The University of Chicago will honor 10 Argonne employees and four children of Argonne employees with awards at the University of Chicago Board of Governors 2006 Awards Program on Thursday, July 13.

Distinguished Performance Awards, which recognize outstanding scientific or technical achievements, or a distinguished record of achievement, will be awarded to Raymond Osborn, Stephan Rosenkranz and John Mitchell (MSD), Branko Ruscic (CHM), P. (Thiyaga) Thiyagarajan (IPNS), and George F. Vandegrift (CMT).

Outstanding Service Awards, the highest honor the university gives to Argonne employees in support positions, will be awarded to Joan Brunsvold (C&PA), Donald Graczyk (CMT), Beverly Marzec (IPNS), and Donald Reigle (SCD).

Each winner or winning team will be presented with an award and a check for $3,500.

The university will also award scholarships to Jawayria Kalimullah, daughter of M. Kalimullah (NE); and Carla Penicka, daughter of Jaromir (Merrick) Penicka (APS-AES). The scholarship covers the students' first-year undergraduate tuition and is automatically renewed for the following three years, as long as the recipient remains a full-time student in good academic standing.

Lastly, the university will award J. Harris Ward Fellowships to Christopher Macrander, son of Albert Macrander (APS-XSD); and Katarina Ruscic daughter of Branko Ruscic (CHM) and Lillian Ruscic (CMT). The fellowship will be awarded as a $4,500 stipend for the fellow's first year of graduate study at the University of Chicago.

The University of Chicago Board of Governors 2006 Awards Program will begin at 2 p.m. in the Argonne Cafeteria, Building 213. A reception will follow. All Argonne and U.S. Department of Energy employees whose schedules permit are invited to attend.

Spring burns help renew Argonne site habitat

In March and April the laboratory performed several prescribed burns in the northern and southeastern parts of the site as part of its habitat management program.

Prescribed burns are effective because they can cover large areas at low cost and they have multiple beneficial effects. Fire helps to renew the habitat by reducing invasive species, like multiflora rose, asian bittersweet, honeysuckle and buckthorn. The absence of invasive species encourages the growth of native species. The improved habitat of high-quality native plants attracts insects, birds and mammals, allowing for greater species diversity and habitat stability. For example, habitat stability is improved with the increase of native species to reduce erosion and improve soil structure.

Burns are done by contractors under the guidance of Argonne's Land Management and Restoration Committee and with the oversight of EQO. Coordination and planning is performed with the Argonne Fire Department to ensure containment of the fire. Each fire is started at the downwind portion of the area to be burned. The fire boundaries are set ablaze until the fire reaches the upwind portion of the unit, called the headwind. The headwind pushes the fire through the unit until it meets the already-burned downwind section. Firebreaks are set up along the edges of the burn area to keep the fire under control and away from valuable assets such as buildings. Fire breaks are checked during and after the burn. The burn unit is then mopped up by extinguishing open fires and embers.

Afterward, the ground looks blackened. Some branches and tree trunks are charred; in other areas, small trees and shrubs do not look burned at all. Renewal of the areas takes place over the next several weeks, depending on the weather. The blackened areas are soon covered with new plant life and become green and lush.

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