Skip to main content
hyi
Banner
banner
bn

Computer-based Molecular Modeling to Study Degradation Pathways of Potential Organic Carcinogens (Methyl t-Butyl Ether - MTBE and Fluoranthene)

Introduction: Computer-based molecular modeling and computational chemistry are becoming efficient, cost-effective tools for solving difficult chemical problems. Molecular modeling offers two major benefits:  1) Molecular modeling allows investigation of a wide variety of chemical species that are normally inaccessible to the experimental chemist. Different conformers of a molecule, reactive intermediates, and fleeting transition state structures can be easily studied using computational models. 2) Molecular modeling elucidates structures, stability, and reactivity of species that are not available to experimental analysis.  Key Outcomes:  1) Model the potential carcinogens MTBE and Fluoranthene in water. 2) Identify molecular species/intermediates/transition states.

Status
In progress
Type
Project
Start Date
End Date
Scope of Study
Theoretical
Scale of Phenomena
Physical/Chemical
Impact of Pollutants
Toxic Organics
State Province
Pennsylvania
Annex Numbers
Hazardous Polluting Substances - lists
Persistent Toxic Substances
Specific Objectives for toxic substances and effluents
Surveillance and Monitoring

The Great Lakes - St. Lawrence Research Inventory is an
interactive, Internet-based, searchable database created as a tool to collect and disseminate
up-to-date information about research projects in the
Great Lakes - St. Lawrence Region.