A Comparison of Predictive Thermo and Water Solvation Property Prediction Tools and Experimental Data for Selected Traditional Chemical Warfare Agents and Simulants II: COSMO RS and COSMOTherm

Abstract

The work described in this report is a follow-on to a previous study that compared the accuracy of a set of physico-chemical property prediction packages. In the previous study, we compared EPI Suite, ACD-Labs, and COSMO-RS software, as implemented in the ADF 2012 suite of programs for the physico-chemical properties of a set of traditional chemical warfare agents and selected simulants. To ensure comparison of the most up-to-date results, we repeated our COSMO-RS calculations with the implementation in the COSMOTherm suite of programs. The newer version utilizes the contribution from multiple conformers, a finer description of the molecular electronic structure, and a larger database of chemical properties to parameterize the program. We noted significant improvements in accuracy for all five physico-chemical properties. The resulting values were comparable in accuracy to those calculated using EPI Suite software.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2017
Accession Number
AD1032582

Entities

People

  • Jerry B. Cabalo

Tags

DTIC Thesaurus Topics

  • Accuracy
  • Boiling Point
  • Chemical Compounds
  • Chemical Properties
  • Chemical Synthesis
  • Chemical Warfare
  • Chemical Warfare Agents
  • Chemical Weapons
  • Chemistry
  • Computational Chemistry Methods
  • Density Functional Theory
  • Experimental Data
  • Liquid Chromatography
  • Measurement
  • Organic Compounds
  • Physical Properties
  • Supervised Machine Learning

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Environmental Engineering.
  • Quantum Chemistry

Technology Areas

  • Microelectronics