Academic Journal
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
| العنوان: | 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 |
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| المؤلفون: | Cabalo,Jerry B |
| المساهمون: | Director, ECBC APG United States |
| سنة النشر: | 2017 |
| المجموعة: | Defense Technical Information Center: DTIC Technical Reports database |
| مصطلحات موضوعية: | Chemical, Biological and Radiological Warfare, Computer Programming and Software, Physical Chemistry, chemical warfare agents, chemical properties, density functional theory, Predictions, ELECTRON DENSITY, Physical properties, Chemical agent simulants, Theoretical prediction |
| الوصف: | 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. |
| نوع الوثيقة: | text |
| وصف الملف: | text/html |
| اللغة: | English |
| Relation: | http://www.dtic.mil/docs/citations/AD1032582 |
| الاتاحة: | http://www.dtic.mil/docs/citations/AD1032582 http://oai.dtic.mil/oai/oai?&verb=getRecord&metadataPrefix=html&identifier=AD1032582 |
| Rights: | Approved For Public Release |
| رقم الانضمام: | edsbas.C970F8EC |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |