Preliminary Program subject to change
21006 Application of Multiscale Modeling Techniques
OverviewPapers are solicited on the application of multiscale modeling and simulation that has emerged as a new research area. Multiscale modeling aims to develop improved descriptions of the macroscopic behavior of materials and systems through the incorporation of fundamental information about materials structures and processes from various time and length scales as necessary. This session intends to promote advances in multiscale modeling strategies and their applications in the process and control of various material systems. Paper submission is encouraged in the areas of, but not limited to, synthesis and modification of nanostructured materials and systems, structure-property relationships, evolution of surface structures, chemical phenomena on catalytic surfaces, diffusion profiling of defects and dopants in semiconductors and oxides, and experimental validation of multiscale models.
Primary SponsorComputational Molecular Science and Engineering Forum (21)
Co-Sponsor(s)Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes (T3)

Chair

Gyeong S. Hwang
Assistant Professor
University of Texas at Austin
1 University Station C0400
Austin, Tx 78712
Phone Number: (512) 471-4847
Fax Number: (512) 471-7060
Email: gshwang@che.utexas.edu

CoChair

Martha C. Mitchell
New Mexico State University
Dept. of Chemical Engineering
Jett Hall 259, MSC 3805
Las Cruces, NM 88003-8001
Phone Number: 505 646 2093
Fax Number: 505 646 7706
Email: martmitc@nmsu.edu
Computation of the Vibrational Spectra of Hydrogen-Bonded Aggregates in Solution Using Multiscale Modeling Approaches
J. Ilja Siepmann, University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431 and John M. Stubbs, Department of Chemistry, Grinnell College, 1116 8th Avenue, Grinnell, IA 50112-1690
On-Lattice Kinetic Monte Carlo Simulations of Point Defect Aggregation in Entropically Influenced Crystalline Systems
Jianguo Dai, Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, PA 19104 and Talid R. Sinno, University of Pennsylvania, 311A Towne Building, 220 South 33rd Street, Philadelphia, PA 19104-6393
Relaxation of Lattice-Mismatch Strain in Si1-XGeX Thin Films on Si Substrates: Modeling and Comparisons with Experiments
Kedarnath Kolluri, Department of Chemical Engineering, University of Massachusetts, 159, Goessmann Laboratory, Amherst, MA 01003, Luis A. Zepeda-Ruiz, Chemistry and Material Sciences Directorate, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA 94550 and Dimitrios Maroudas, Department of Chemical Engineering, University of Massachusetts, 157B, Goessmann Laboratory, Amherst, MA 01003
Multiscale Simulation Studies on Mechanisms of Poration for Hydrolytically Degradable Diblock Copolymer Membranes
Vanessa Ortiz, Univ.Pennsylvania, 112 Towne Bldg, Philadelphia, PA 19104, Steven O. Nielsen, Department of Chemistry, University of Texas at Dallas, Dallas, TX 75080, Michael L. Klein, Chemistry, Univ.Pennsylvania, 112 Towne Bldg, Philadelphia, PA 19104 and Dennis E. Discher, Chemical and Biomolecular Engineering, Univ.Pennsylvania, 112 Towne Bldg, Philadelphia, PA 19104
Multiscale Systems Engineering with Application to Copper Electrodeposition
Mohan Karulkar1, Feng Xue1, Timothy O. Drews2, Yuan He3, Xiaohai Li4, Effendi Rusli5, Richard C. Alkire6 and Richard D. Braatz7, (1)Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, 114 Roger Adams Laboratory, Box C-3, 600 South Mathews Avenue, Urbana, IL 61801-3602, (2)Chemical Engineering and Materials Science, University of Minnesota, 151 Amundson Hall, 421 Washington Ave. SE, Minneapolis, MN 55455, (3)Univ. of Illinois at Urbana-Champaign, 209 Roger Adams Lab, Box #C-3, 600 S. Mathews, Urbana, IL 61801, (4)University of Illinois at Urbana-Champaign, 600 S. Mathews Ave., Box C-3, MC 712, Urbana, IL 61801, (5)University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Box C-3, Urbana, IL 61801-3602, (6)Univ. of Illinois at Urbana-Champaign, 114 RAL, 600 S Mathews, Urbana, IL 61801, (7)Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, 114 Roger Adams Laboratory, Box C-3, 600 South Mathews Avenue, Urbana, IL 61801
Multiscale Modeling for Quality-Constrained Thin-Film Development in Automotive Coating Material Applications
Jia Li, Wayne State University, 5200 Anthony Wayne Dr. Apt#1103, Detroit, MI 48202 and Yinlun Huang, Department of Chemical Engineering and Materials Science, Wayne State University, 5050 Anthony Wayne Drive, Detroit, MI 48202

Computational Molecular Science and Engineering Forum