Accession Number : ADA325327

Title :   Theoretical Studies of the Dynamics of Condensed Phase High Energy Density Materials.

Descriptive Note : Final rept. 1 Jan 91-30 Sep 96,

Corporate Author : PENNSYLVANIA UNIV PHILADELPHIA DEPT OF CHEMISTRY

Personal Author(s) : Voth, Gregory A.

PDF Url : ADA325327

Report Date : APR 1997

Pagination or Media Count : 50

Abstract : Quantum solids such as hydrogen, which contain matrix isolated reactive species such as atomic lithium, boron, hydrogen, nitrogen, organic radicals, etc., have been suggested as possible high energy density matter (HEDM) for propulsion purposes. At temperatures appropriate to the condensed phases of hydrogen, both the light guest species and the host solid molecules exhibit very significant quantum mechanical effects. This report describes the development and application of quantum mechanical methods to computationally probe the dynamical and structural behavior of impurity species (e.g., atomic lithium) in solid, liquid, and cluster para-hydrogen. These studies were based on the Feynman path integral formulation of statistical mechanics. Both the structural and dynamical aspects of the composite condensed phase systems are reported. The long range strategic goal of the research program was to develop a computational methodology for predicting the stability of prospective cryogenic HEDM.

Descriptors :   *QUANTUM THEORY, *HIGH ENERGY, *HIGH DENSITY, *STATISTICAL MECHANICS, *CRYOGENIC PROPELLANTS, COMPUTERIZED SIMULATION, DYNAMICS, SOLIDS, HYDROGEN, CONDENSATION.

Subject Categories : Ammunition and Explosives
      Quantum Theory and Relativity
      Test Facilities, Equipment and Methods
      Rocket Propellants

Distribution Statement : APPROVED FOR PUBLIC RELEASE