Annual Report 2013-2014: Theoretical Studies of Nerve Agents Adsorbed on Surfaces
Abstract
This report examines fundamental processes involving the interaction of nerve agents with solid surfaces using accurate electronic structure methods. The objective is to describe surface interactions and low energy electronic states accurately and to identify factors that affect desorption energies and kinetics, solvation of nerve agents by water and the spectral features of adsorbed nerve agents. Understanding exactly how these molecules interact with organic films and oxide surfaces is the primary goal of this work. Initial work on sarin adsorbed on aliphatic and aromatic hydrocarbon surfaces and on a calcium oxide surface has been completed. Studies of the solvation of sarin by water are underway. The results should clarify how water affects desorption properties and the extent of solvation of the nerve agent as it leaves the surface. Preliminary solvation results are included in the report. One paper, submitted for publication in J. Physical Chemistry, is undergoing minor revision to address question raised in the review. A second paper on the solvation studies in being written.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 08, 2014
- Accession Number
- AD1010044
Entities
People
- Changyong Qin
- Jerry L. Whitten
Organizations
- Benedict College