NASA Sponsored Computational Nanotechnology Project:

Atomistic Design and Simulations of Nanoscale Machines and Assembly

1998 PROGRESS REPORT

Principal Investigators

Prof. William A. Goddard III and Dr. Tahir Cagin
Materials Simulation Center, Caltech.
Dr. Stephen P. Walch, Eloret.

Accomplishments

In the following, we list the projects undertaken (completed, and ongoing) over the 1998 funding year for the NASA sponsored Computational Nanotechnology Project.

The FY 1997 report described the accomplishments and ongoing efforts in various project areas. The accounts of the completed work have appeared in refereed journals during 1998, [1-4]. The following list describes the work brought to completion (or being extended), for which the papers are submitted (accepted or currently under consideration) or presented in conferences, during the FY 1998.

Education, training and outreach

The postdoctoral scholar, Dr. Jianwei Che focusing solely on the carbon-fullerene nanotechnology and on the nanotribology of MEMS and NEMS devices based on diamond and polycrystalline diamond.

A graduate student, Ms. Yue Qi and a visiting scientist, Prof. Hideyuki Ikeda, have focused on the characterization of metalic nanowires, their phase transformations and deformation behavior.

Two graduate students, Mr. Ryan Martin and Guofeng Wang, focused on macromolecular self assembly problems and working on deendritic polymers and their use in nanotechnology areas.

Senior investigators have presented research results in the computational nanotechnology project at various conferences and participated in national research policy forums held on nanotechnology.

Personnel and Collaborators

In addition to the Principal Investigators listed above, one full time postdoctoral scientist (Dr. Jianwei Che) will be working on the computational nanotechnology project. Additionally, two to three graduate students will be working on the Computational Nanotechnology projects over the next funding period.

Ongoing Projects

These projects will be continued during the third year of funding.

Requested Funding for Year 3

We request $120,000 in year 3 for the combined Caltech and Eloret effort, of which $40,000 will be used by S. P. Walch, Eloret. $80,000 will be for one full time postdoctoral scientist and for partial support of a graduate student currently working on the computational nanotechnology projects. No funding is requested for Professor Goddard and T. Cagin over the present funding period.

Citations

  1. G. Gao, T. Cagin, and W.A. Goddard, III, Position of K atoms in doped single walled carbon nanotube crystals, Phys. Rev. Lett., 80, 5556 (1998).
  2. T. Cagin, A. Jaramillo-Botero, G. Gao, and W. A. Goddard, III, Molecular Mechanics and Molecular Dynamics Analysis of Drexler-Merkle Gears and Neon Pump, Nanotech. 9 (3), 143-152 (1998).
  3. G. Gao, T. Cagin, W. A. Goddard, III, Energetics, structure, thermodynamic and mechanical properties of nanotubes, Nanotech. 9 (3) 183-191 (1998).
  4. S. Walch and R. Merkle, "Theoretical studies of reactions on diamond surfaces," Nanotech. 9 (3) 285-96 (1998).
  5. T. Cagin, J. Che, Y. Qi, Y. Zhou, E. Demiralp, G. Gao, and W. A. Goddard III, Computational materials chemistry at the nanoscale, Journal of Nanoparticle Research, in press.
  6. Jianwei Che, Tahir Cagin, and William A. Goddard III, Generalized Extended Empirical Bond-Order Dependent Force Fields Including Nonbond Interactions, Thermochim. Acta, in press.
  7. T. Cagin, P. J. Miklis, G. Wang, G. Zamanakos, R. Martin, H. Li, D. T. Mainz, V. Nagarajan, and W. A. Goddard, III, Recent Advances in Simulation of Dendritic Polymers, in Dynamics in Small Confining Systems V Eds. J. M. Drake, G. S. Grest, J. Klafter, and R. Kopelman, in press.
  8. J. Che, T. Cagin, W. A. Goddard, III, Studies of Fullerenes and Carbon Nanotubes by an Extended Bond Order Potential presented at the 1998 Foresight Conference on Molecular Nanotechnology, considered for publication in Nanotechnology(1998).
  9. T. Cagin, J. Che, M. N. Gardos, A. Fijany, W. A. Goddard, III, Simulation and Analysis of Experiments on Friction and Wear of Diamond: A material for MEMS and NEMS applications presented at the 1998 Foresight Conference on Molecular Nanotechnology, considered for publication in Nanotechnology(1998).
  10. T. Cagin, Y. Zhou, E. S. Yamaguchi, R. Frazier, A. Ho, Y. Tang, and W. A. Goddard III, Simulation of Thermal Stability and Friction: A lubricant confined between Monolayers of Wear Inhibitors on Iron Oxide, in Dynamics in Small Confining Systems V Eds. J. M. Drake, G. S. Grest, J. Klafter, and R. Kopelman, in press.
  11. H. Ikeda, Y. Qi, T. Cagin, K. Samwer, W.L. Johnson, W. A. Goddard, III, Strain rate induced amorphisation in metalic nanowires, Phys. Rev. Lett., submitted (1998).
  12. Y. Kimura, T. Cagin, Y. Qi and W. A. Goddard III, The Quantum Sutton Chen Many-Body Potentials for Properties of fcc Metals, Phys. Rev. B1, submitted (1998).
  13. S. P. Walch, W. A. Goddard, III, and T. Cagin, Computational Studies of the Interaction of H/H2 with Diamond and Silicon Surfaces presented at the 1998 Foresight Conference on Molecular Nanotechnology, considered for publication in Nanotechnology(1998).