|
Winter
2001 Volume 3, Number 2
|
||||||||
   |
|||||||||
 Conference on computer simulations speeds pace of scientific research By Celena E. Kusch The fifth International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES) 2000 generated significant discussion about new advances and breakthroughs in this growing field. The biannual event took place at The Penn Stater Conference Center Hotel and marked the conference’s first return to the United States since 1994. COSIRES 2000 brought together a worldwide contingent of 65 chemists, physicists, materials scientists, nuclear engineers and other researchers. Their goal: to use computers to turn complex equations for the behavior of atoms, molecules and energy into simulations that offer a window on an otherwise unseen world. “We are modeling with the computer what happens in real life,” explained Dr. Barbara Garrison, Distinguished Professor of Chemistry and COSIRES 2000 conference chair. For COSIRES scientists, “real life” means tracking the molecular changes that appear in various materials (metals, organic tissue, etc.) when they are exposed to different types of radiation. Due to the sensitive nature of the materials and radiation in this research, computer simulations have played a significant role in augmenting and analyzing experimental results. According to Garrison, the applications for this work are widespread. “A contingent of the conference participants work at national or international laboratories and are concerned about damage to containers from nuclear fuels — damage at the atomic and molecular level. A second group is concerned with the way radiation, such as that from lasers, can remove materials so that we can analyze it,” she said. Garrison’s own work falls into the second category and has implications for laser surgery, including the LASIK eye surgery currently creating a media buzz. At a more fundamental level, all of the conference presentations had sweeping implications as researchers from nearly every continent shared findings that could change future scientific practice. Based on her computer simulations of the movements of boron ions in silicon, Dr. Sachiko T. Tajiri Nakagawa of the Simulation Science Center of the Okayama University of Science in Japan questioned the validity of a common model for predicting ion impacts. The University of Liverpool’s Dr. David Bacon argued that inconsistencies between experiments and simulations designed to assess the defects in metals that experience radiation damage may simply be the result of running too few simulations. “Possible problems with previous study have been that there are too few cascades for a given condition,” Bacon noted. “Our research indicates that we need to go to between 30 and 40 cascades at any one condition. We need a large number of cascades for accurate data.” Sharing such timely information about techniques and practices is precisely the purpose of the COSIRES event. “Our goal and the goal of any research conference is to get people together to discuss their work and to see what is happening in the field,” Garrison said. She also added that the conference allows students to meet with established researchers, asking questions beyond the information provided in a publication. For Dr. Tracy Schoolcraft, associate professor of chemistry at Shippensburg University and a former graduate student in Garrison’s lab, the conference will have an immediate impact on her computer-based research into use of lasers for sampling aerosol particles, including those that cause respiratory diseases. She was enthusiastic about applying techniques from one of the presenters who was working with simulations she has been interested in trying. Schoolcraft was also excited to see results from a collaborative research project between the labs of Garrison and Dr. Nicholas Winograd, Evan Pugh Professor of Chemistry at Penn State. As a former Penn Stater, she made contributions to the work of that research group. Schoolcraft’s conference experience also offers a good indication of the fast pace of research in this field. The conference demonstrated that scientific progress in computer simulations is matching the rapid speed of advances in the computers themselves. In his presentation abstract, Dr. Farid F. Abraham of the IBM Research Division at the Almaden Research Center credited technological advances for the growth in findings, saying, “With the advent of scalable parallel computers, atomistic simulations are providing immediate insights into the nature of fracture dynamics by allowing us to ‘see’ what is happening on the atomic scale.” His conference presentation demonstrated the ways in which computers are pushing the limits of scale in these simulation models from classical equations for molecular motion down to the quantum level. His results from integrating the two scales into his simulations of metals cracking from radiation damage offered new and surprising insights into the speed and types of cracks formed. In informal sessions, conference participants also discussed the possibilities for long-distance collaborations through the use of advanced computer systems and speculated on the next steps in virtual reality simulations and other three-dimensional animations. An important part of the conference included tours of Garrison’s Chemistry Department lab, Winograd’s research lab in Penn State’s Materials Research Institute and the Center for Academic Computing’s (CAC) facilities. One feature was CAC’s RISC System/6000 Scalable POWERParallel System (SP), which links the power of 84 computer processors and high-speed connections to conduct orders of magnitude more calculations than earlier computers in just a fraction of the time. Approximately one-third of the SP’s 71 nodes were acquired through a joint grant from IBM to Garrison and her colleagues in the Department of Chemistry, in partnership with CAC.  Reflecting
the interdisciplinary nature of the conference and the research itself,
members of the local organizing committee came from different Penn State
departments. COSIRES 2000 conference organizers were Garrison, conference
chair; Winograd; Dr. Arthur T. Motta, associate professor of nuclear
engineering; Dr. Gareth Williams, postdoctoral scholar in chemistry;
and Dr. Arnaud Delcorte, postdoctoral scholar in chemistry. Garrison
also noted that a number of Penn State units gave their support to the
COSIRES 2000 event, including the Eberly College of Science, the College
of Engineering, the Department of Chemistry, the Department of Mechanical
and Nuclear Engineering, the Materials Research Institute, Continuing
Education and the Center for Academic Computing.Papers from the 40 conference talks and 20 posters will also receive recognition through publication in the Nuclear Instruments and Methods in Physics Research Journal, a peer-reviewed scholarly journal. Garrison and Dr. Roger Webb, a member of the COSIRES International Advisory Board from the University of Surrey in the United Kingdom, served as guest co-editors. Garrison, Webb and Bacon serve as members of the COSIRES International Advisory Board, along with Dr. J.P. Biersack of Germany, Dr. A. Caro of Argentina, Dr. Tomas Diaz de la Rubia of the United States, Dr. Masao Doyama of Japan, Dr. J. Jimenez-Rodriguez of Spain, Dr. W. Möller of Germany, Dr. Roger Smith of the United Kingdom and Dr. Y. Yamamura of Japan. 
An outreach program of the Eberly College of Science, the College of Engineering, the Department of Chemistry, the Department of Mechanical and Nuclear Engineering, the Materials Research Institute and the Center for Academic Computing
|
|||||||||
   |
|||||||||
Professor
Ross A. KesterU.Ed.OCE 01-8002/mkm/GSM