Accession Number : ADA266572


Title :   A Molecular Dynamics Simulator for Optimal Control of Molecular Motion


Descriptive Note : Final rept. 1 Oct 1991-31 Mar 1993


Corporate Author : PRINCETON UNIV NJ DEPT OF CHEMISTRY


Personal Author(s) : Rabitz, Herschel


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a266572.pdf


Report Date : 18 Jun 1993


Pagination or Media Count : 19


Abstract : This report presents results of a Molecular Dynamics Simulator (MDS) used to explore optimal control of molecular motion. A realistic model of an interatomic potential is created by a configuration of magnets. This simulated potential approximately models both the short and long range portions of true molecular potentials. Atoms within a polyatomic molecule are simulated using carts which float on an airtrack, and a mechanical driver simulates the action of a controlling laser. In analogy with a molecular system, the potential is determined by analysis of a series of dynamics experiments. Knowledge of the potential, combined with optimal control theory, enables the design of the driver motion necessary to achieve controlled dissociation. Successful control requires overcoming a variety of difficulties analogous to those expected to be faced in the control of true molecular systems. The MDS provides insight into factors affecting the molecular control by demonstrating a real-time simulation of laser-controlled molecular dynamics.... Molecular dynamics, Molecular dynamics simulator, Control theory


Descriptors :   *SIMULATORS , *DYNAMICS , *CONTROL THEORY , *MOLECULAR PROPERTIES , SIMULATION , MODELS , MOTION , LASERS , CHEMICAL BONDS , DISSOCIATION , ANALOGIES , ATOMIC PROPERTIES , MAGNETS , CONFIGURATIONS , FLOATS , ATOMS , REAL TIME , POLYATOMIC MOLECULES , INTERACTIONS


Subject Categories : Physical Chemistry
      Lasers and Masers
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE