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) : Cabalo,Jerry B

Full Text :

Report Date : 01 Apr 2017

Pagination or Media Count : 32

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.

Descriptors :   chemical warfare agents , chemical properties , density functional theory , Predictions , ELECTRON DENSITY , Physical properties , Chemical agent simulants

Subject Categories : Chemical, Biological and Radiological Warfare
      Computer Programming and Software
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE