Developing Quantum Chemical and Polyparameter Models for Predicting Environmentally Significant Parameters for New Munition Compounds

Abstract

The project objectives as stated in the statement of need (SON) are to (1) Improve methods for the prediction of physical properties relevant for assessing environmental fate and transport, and (2) Develop predictive models to assess the bioaccumulation of the chemical in relevant environmental receptors (plants, and soil invertebrates). The models will be used to assess the environmental impact of new munitions compounds. Models that fulfill these objectives have been developed in this project as described below.

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Document Details

Document Type
Technical Report
Publication Date
May 31, 2017
Accession Number
AD1047020

Entities

People

  • Dave T Fu Kuo
  • Dominic M. Di Toro
  • Geoffrey I. Sunahara
  • Herbert E Allen
  • Jalal Hawari
  • Michael Simini
  • Roman G Kuperman
  • Ronald T. Checkai
  • Sabine G. Dodard
  • Stanley I. Sandler
  • Tifany L Torralba-Sanchez
  • Yuzhen Liang

Organizations

  • University of Delaware

Tags

Communities of Interest

  • Advanced Electronics
  • Biomedical

DTIC Thesaurus Topics

  • Alcohols
  • Alkanes
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Cyclic Hydrocarbons
  • Databases
  • Ecology
  • Ecotoxicology
  • Environment
  • Fish
  • Information Science
  • Liquid Chromatography
  • Materials Science
  • Organic Chemistry
  • Vegetables

Fields of Study

  • Environmental science

Readers

  • Agricultural Chemistry/Soil Science
  • Computational Modeling and Simulation
  • Systems Analysis and Design

Technology Areas

  • Quantum Computing