Accession Number:

ADA232801

Title:

Molecular Dynamics Simulator for Optimal Control of Molecular Motion

Descriptive Note:

Final rept. 20 Sep 1989-19 Sep 1990

Corporate Author:

PRINCETON UNIV NJ DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1990-12-12

Pagination or Media Count:

27.0

Abstract:

In recognition of recent interest in developing optimal control techniques for manipulating molecular motion, this paper introduces a computer- driven electro-mechanical analog of this process. The resultant Molecular Dynamic Simulator MDS is centered around a linear air track for which the atoms of the controlled molecule are simulated as nearly frictionless carts on the track. Bonds in the simulated molecule are described by precision springs, and the interaction with an external optical field is simulated through a computer-based linear driver. When the MDS is operated in the harmonic regime, it can be used as an exact analog of molecular scale quantum systems through Ehrenfests Theorem, or equivalently as a classical set of coupled oscillators. The tools of optimal control theory currently being applied at the molecular scale are used to design the forcing function for the MDS. Optical encoders are used to measure bond distances for graphic representation of the MDS behavior. Bond breaking can also be simulated by bond-length sensitive trigger-release mechanisms. The MDS is especially useful as a modelling tool to bridge theoretical studies and eventual laboratory experiments at the true molecular scale.

Subject Categories:

  • Test Facilities, Equipment and Methods
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE