Accession Number:

AD1032582

Title:

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

Descriptive Note:

Technical Report,01 Dec 2015,30 Jun 2016

Corporate Author:

Director, ECBC APG United States

Personal Author(s):

Report Date:

2017-04-01

Pagination or Media Count:

32.0

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.

Subject Categories:

  • Chemical, Biological and Radiological Warfare
  • Computer Programming and Software
  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE