21st Annual Student Research Conference
Computational Studies on the Reduction of Chemical Warfare Agent Simulants
Joshua M. Blechle
Dr. Eric V. Patterson, Faculty Mentor
The mechanism for the neutralization of chemical warfare agent simulants due to a one-electron reduction in aqueous solution has been studied using computational chemistry. Published experimental data concludes that the process through which this destruction occurs follows the same mechanism for a series of six simulants, which differ only in the identity of the leaving group (H, Cl, F, CN, CH3, and CF3). The goal of this project is to determine the exact means by which the reduction occurs for each simulant in an attempt to support or refute the previous work. Density functional theory (DFT) calculations were used to map a potential energy surface for each simulant after the addition of an electron. This work will provide an accurate mechanism of the reduction process and allow for an enhanced understanding of the chemistry of chemical warfare agents.
Keywords: Computational, Chemistry, Warfare Agent
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 32-1
Location: VH 1320
Time: 1:15