9310314 Vashishta We propose to study the structural and dynamical properties of graphitic tubules by means of computer simulation. The systems to be studied will include graphitic tubules with different chiral symmetry; coaxial microtubes with the same or different helical combinations; carbon cages; onion-like carbon clusters; doughnut-like graphitic tubule ring; and graphitic tubule arrays. Tight-binding molecular dynamics, used to investigate the structural stability, mechanical properties at finite temperature, structural transformations under external stresses-- compressing, stretching and twisting; the process of crack propagation and fragmentation. In addition, new simulation techniques and efficient algorithms will be developed and implemented on parallel architectures.

Agency
National Science Foundation (NSF)
Institute
Division of Advanced CyberInfrastructure (ACI)
Type
Standard Grant (Standard)
Application #
9310314
Program Officer
Robert G. Voigt
Project Start
Project End
Budget Start
1993-08-01
Budget End
1996-01-31
Support Year
Fiscal Year
1993
Total Cost
$46,200
Indirect Cost
Name
Louisiana State University & Agricultural and Mechanical College
Department
Type
DUNS #
City
Baton Rouge
State
LA
Country
United States
Zip Code
70803