-MRS-
Chairs
Peter Feibelman, Sandia National Laboratories
Kristen Fichthorn, Pennsylvania State Univ
See-chen Ying, Brown Univ
* Invited paper
SESSION K1:
Chair: Peter J. Feibelman
Monday Morning, November 30, 1998
Wellesley (M)
8:30 AM *K1.1
METHODS FOR FINDING THE MECHANISM AND RATE OF SLOW TRANSITIONS. Hannes Jönsson, Department of Chemistry, University of Washington, Seattle WA.
9:15 AM K1.2
Abstract Withdrawn.
9:30 AM BREAK
10:00 AM *K1.3
USE OF THE NUDGED ELASTIC BAND METHOD TO CALCULATE DIFFUSION PATHS IN METALS AND SEMICONDUCTORS. Roland Stumpf, Motorola, Predictive Engineering Laboratory, Los Alamos, NM.
10:45 AM *K1.4
AN APPLICATION OF ELASTIC BAND METHODS TO DETERMINE GRAIN BOUNDARY SLIDING RESISTANCE. R.G. Hoagland, Washington State University, Pullman, WA; R.J. Kurtz, Pacific Northwest National Laboratory, Richland, WA.
11:30 AM K1.5
ACTIVATED ATOMIC REARRANGEMENTS IN STRETCHED METALLIC NANOWIRES. Mads R.Sørensen and Arthur F. Voter, Los Alamos National Laboratory, Los Alamos, NM.
11:45 AM K1.6
TUNNELING OF A STRING THROUGH A POTENTIAL BARRIER.*. D. McKay+, Univ. of Illinois Dept. of Physics, Urbana, IL; T. Kosugi, Hiroshima Univ., Dept. of Physics, Higashi-Hiroshima, JAPAN; and A.V. Granato, Univ. of Illinois, Dept. of Physics, Urbana, IL. *Research supported by NSF grant DMR 9705750 +Present address: Raytheon Electronic Services, Tewksbury, MA.
SESSION K2:
Chair: Kristen A. Fichthorn
Monday Afternoon, November 30, 1998
Wellesley (M)
1:30 PM *K2.1
ACCELERATED MOLECULAR DYNAMICS OF RARE EVENTS. S. Pal, and K. A. Fichthorn, Depts. of Chemical Engineering and Physics, Pennsylvania State University, University Park, PA.
2:15 PM K2.2
DIFFUSION OF CU ISLANDS ON THE CU(100) SURFACE. J. Heinonen, I. Koponen and T. Ala-Nissila, Helsinki Institute of Physics, Helsinki, FINLAND.
2:30 PM BREAK
3:00 PM *K2.3
APPLICATIONS OF TRANSITION FINDING TECHNIQUES TO ISLAND DIFFUSION ON SURFACES. J. C. Hamilton, Sandia National Laboratories, Livermore, CA.
3:45 PM *K2.4
LONG JUMPS IN SURFACE DIFFUSION: THEORY AND SIMULATION. F. Montalenti and R. Ferrando, INFM and CFSBT/CNR, Dipartimento di Fisica dell'Universita` di Genova, Genova, ITALY.
4:30 PM K2.5
TRACE ELEMENT DIFFUSION IN BULK NIAL: EFFECTS OF ELECTRONIC STRUCTURE OF TRACE ELEMENTS ON DIFFUSIONAL ACTIVATION ENERGY. Sonali Mukherjee, B.R. Cooper, West Virginia Univ, Dept of Physics, Morgantown WV; D.L. Price, University of Memphis, Dept of Phys, TN.
4:45 PM K2.6
MODELING OF INTERDIFFUSION OF PLUTONIUM AND OTHER METALS. S.V. Beiden and B.R. Cooper, West Virginia University, Dept of Physics, WV.
SESSION K3:
Chair: Hannes Jonsson
Tuesday Morning, December 1, 1998
Boston College (M)
8:30 AM *K3.1
SURFACE REACTION KINETICS FROM FIRST PRINCIPLES. Emily A. Carter University of California, Los Angeles, Department of Chemistry and Biochemistry, Los Angeles, CA.
9:15 AM K3.2
CO OXIDATION ON Pt(111): A DENSITY FUNCTIONAL THEORY STUDY. Ali Alavi, Atomistic Simulation Group, School of Mathematics and Physics, Queen's University, Belfast, UNITED KINGDOM; Peijun Hu, School of Chemistry, Queen's University, Belfast, UNITED KINGDOM.
9:30 AM *K3.3
THE CHEMISTRY OF WATER ON ALUMINA SURFACES: REACTION DYNAMICS FROM FIRST PRINCIPLES. Kenneth C. Hass 1, William F. Schneider 1, Alessandro Curioni2, Wanda Andreoni 2; 1 Ford Research Laboratory, SRL MD-3028, Dearborn, MI; 2IBM Research Division, Zurich Research Laboratory, Rueschlikon, SWITZERLAND.
10:00 AM BREAK
10:15 AM K3.4
ELEMENTARY STRUCTURAL TRANSITIONS IN A SIMPLE AMORPHOUS SOLID USING MULTIDIMENSIONAL TRANSITION-STATE THEORY. Nikolaos P. Kopsias and Doros N. Theodorou, National Research Centre for the Physical Sciences ``Demokritos'', Institute of Physical Chemistry, Athens, GREECE; and University of Patras, Department of Chemical Engineering, Patras, GREECE.
11:00 AM K3.5
COOPERATIVE PARTICLE MOTION IN GLASS-FORMING LIQUIDS. Sharon C. Glotzer and Claudio Donati, Polymers Div. and Center for Theoretical and Computational Materials Science, Nat'l Inst. of Standards and Technology, Gaithersburg, MD.
11:15 AM K3.6
GLASS FORMATION AND LOCAL REARRANGEMENTS: AMORPHIZATION IN PLANAR CLUSTERS. Eunji Sim, Alexander Z. Patashinski and Mark A. Ratner, Department of Chemistry and Materials Research Center, Northwestern University, Evanston, IL.
11:30 AM K3.7
LATTICE INDEPENDENT MONTE CARLO (LIMC) METHOD FOR LONG TIME SCALE SIMULATIONS. Gerd Jungnickel, University of Paderborn, GERMANY; Markus Kaukonen, Janne Perajoki, Risto M. Nieminen, Helsinki University of Technology, FINLAND.
11:45 AM K3.8
VISCOUS FLOW IN GLASS-FORMING LIQUIDS AS A STEPPED ACTIVATION PROCESS. E.A. Checketkina, Institute of General and Inorganic Chemistry, Moscow, RUSSIA.
SESSION K4:
Chair: See-chen Ying
Tuesday Afternoon, December 1, 1998
Boston College (M)
1:30 PM *K4.1
APPLICATIONS OF FIRST-PRINCIPLES AND EMPIRICAL METHODS IN DETERMINING ACTIVATED STATES AT SURFACES AND INTERFACES OF SILICON. Efthimios Kaxiras, Dept. of Physics, Harvard University, Cambridge, MA.
2:15 PM K4.2
SIMULATIONS OF SOLID-PHASE EPITAXIAL GROWTH IN SILICON. Noam Bernstein, Michael J. Aziz, Div of Engineering and Applied Sciences, Harvard University, Cambridge, MA; Efthimios Kaxiras, Physics Dept and Div of Engineering and Applied Sciences, Harvard University, Cambridge, MA.
2:30 PM BREAK
3:00 PM *K4.3
PRINCIPLES OF CHEMISTRY ON THE Si(100) SURFACE FROM FIRST-PRINCIPLES CALCULATIONS. D.J. Doren, J.S. Hess, J.A. Barriocanal, A. C. Foraker, R. Konecny, Univ. of Delaware, Dept of Chemistry and Biochemistry, Newark, DE.
3:45 PM K4.4
QUANTUM MOLECULAR DYNAMICS STUDY ON THE OXIDATION OF Si SURFACE. Kazuo Teraishi, S. Salai Cheettu Ammal, Aruba Yamada, Akira Endou, Momoji Kubo, Akira Miyamoto, Tohoku Univ, Dept of Materials Chemistry, Graduate School of Engineering, Sendai, JAPAN; Masahiro Kitajima, National Research Inst for Metals, Tsukuba, Ibaragi, JAPAN.
4:00 PM *K4.5
NUMERICAL EVALUATION OF DIFFUSION COEFFICIENTS FOR STRONGLY INTERACTING SYSTEMS. T. Ala-Nissila, Helsinki Institute of Physics, Helsinki, FINLAND.
4:45 PM K4.6
MEMORY EFFECTS IN ARRHENIUS SURFACE DIFFUSION BARRIERS. I. Vattulainen, Helsinki Institute of Physics, University of Helsinki, Helsinki, FINLAND.
SESSION K5:
Chair: Emily A. Carter
Wednesday Morning, December 2, 1998
Boston College (M)
8:30 AM *K5.1
FINDING TRANSITION PATHWAYS, THROWING ROPES OVER ROUGH MOUNTAIN PASSES, IN THE DARK. David Chandler, Peter Bolhuis and Christoph Dellago, Department of Chemistry, University of California, Berkeley, CA.
9:15 AM K5.2
RATE PHENOMENA AND LYAPUNOV ANALYSIS OF ATOMIC TRAJECTORIES. J. Kieffer, University of Illinois, Department of Materials Science and Engineering, Urbana, IL; and B.J. Reardon, Los Alamos National Laboratory, Los Alamos, NM.
9:30 AM K5.3
EVALUATION OF JUMP RATES AND JUMP DISTANCES VIA PATH INTEGRAL FORMALISM. L.Y. Chen, University of Texas at San Antonio; S.C. Ying, Brown University.
9:45 AM BREAK
10:00 AM *K5.4
SOLVING LIOUVILLE'S EQUATION FOR THE RATES OF SLOW PROCESSES. Roger Haydock, Univ of Oregon, Dept of Physics and Materials Science Inst, Eugene, OR.
SESSION K6/J8: JOINT SESSION
Chair: Emily A. Carter
Wednesday Morning, December 2, 1998
Salon F (M)
11:00 AM *K6.1/J8.1
ACCELERATING ATOMISTIC SIMULATIONS OF DEFECT DYNAMICS. Arthur F. Voter, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM.
11:30 AM K6.2/J8.2
HYPERDYNAMICS SIMULATIONS USING A SIMPLE BIAS POTENTIAL. W. G. Rudd, Oregon State University, Department of Computer Science, Corvallis, OR; A.F. Voter, Los Alamos National Laboratory, Theoretical Division, Los Alamos, NM.
11:45 AM K6.3/J8.3
INVESTIGATION OF EPITAXIAL GROWTH MECHANISMS USING COMBINED HYPERDYNAMICS AND PARALLEL REPLICA DYNAMICS. Timothy C. Germann and Arthur F. Voter, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM.
SESSION K7:
Chair: David Chandler
Wednesday Afternoon, December 2, 1998
Boston College (M)
1:30 PM *K7.1
KINETIC THEORY AND TRANSITION STATE SIMULATION OF DYNAMICS IN NANOPOROUS MATERIALS. Chandra Saravanan, Fabien Jousse, Peter H. Nelson and Scott M. Auerbach, Departments of Chemistry and Chemical Engineering, University of Massachusetts, Amherst, MA.
2:15 PM K7.2
ACTIVATED TRANSPORT OF MOLECULAR CLUSTERS IN MOLECULAR SIEVE MICROPORES. David S. Sholl, Dept. of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA.
2:30 PM BREAK
3:00 PM K7.3
SIMULATION OF ACTIVATED MOLECULAR PASSING EVENTS IN ZEOLITE NANOPORES. Amit Gupta and Randall Q. Snurr, Dept. of Chemical Engineering, Northwestern University, Evanston, IL.
3:15 PM K7.4
LATTICE VIBRATION-DRIVEN DIFFUSION THROUGH ZEOLITES. Dmitry Kopelevich, Hsueh-Chia Chang, Univ of Notre Dame, Dept of Chemical Engineering, Notre Dame, IN.
3:30 PM K7.5
Abstract Withdrawn.
3:45 PM *K7.6
STUDIES ON THE INITIAL PHOTOCHEMICAL EVENT IN PHOTOSYNTHETIC SYSTEMS - ELECTRON AND ENERGY TRANSFER. Michael C. Zerner Quantum Theory Project, University of Florida, Gainesville, FL.
4:30 PM K7.7
QUANTUM ACTIVATED RATE THEORY IN CONDENSED PHASES. Dimitri Antoniou, Peter Gross, and Steven D. Schwartz, Departments of Biophysics and Biochemistry, Albert Einstein College of Medicine, Bronx, NY.
4:45 PM K7.8
COEXISTENCE OF NATIVE AND DENATURED PHASES IN A SINGLE PROTEIN CHAIN. Rose Du, Alexander Yu. Grosberg, Toyoichi Tanaka, MIT, Dept of Physics, Cambridge, MA.