Charge transport and actuation in macromolecules by solitons

I&EC 102

Ju Li, li.562@osu.edu1, Xi Lin, xilin@mit.edu2, and Sidney Yip, syip@mit.edu2. (1) Department of Materials Science and Engineering, Ohio State University, 494 Watts Hall, 2041 College Road, Columbus, OH 43210, (2) Department of Nuclear Engineering and Department of Materials Science and Engineering, MIT, 77 Mass. Ave., 22-214, Cambridge, MA 02139
We discuss fundamental aspects of molecular conformation change induced by light or charge injection, in connection with artificial muscles research. Self-localized excitations (solitons or polarons) in conjugated polymers lead to a variety of interesting behavior, such as bending and twisting of the backbone (Phys. Rev. Lett. 95, 198303), and multiple localized electronic states. Modern ab initio methods for modeling these excited-state systems, such as time-dependent density functional theory, are discussed.
 

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:50 AM, Monday, 11 September 2006 Moscone Center -- Room 252/254, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006