Environmental applications of computational chemistry

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The interaction of trichloroethylene (TCE) with iron oxide surfaces as semipermeable iron barriers were implemented for groundwater remediation. The kinetics, mechanisms, and intermediates of degradation of TCE are poorly understood because of the complex phenomena that are difficult to access experimentally. Proper construction of a surface model to simulate the iron oxide has been a primary challenge. This is an abstract of a paper presented at the AIChE Annual Meeting (San Francisco, CA 11/12-17/2006).

Original languageEnglish (US)
Title of host publication2006 AIChE Annual Meeting
StatePublished - 2006
Event2006 AIChE Annual Meeting - San Francisco, CA, United States
Duration: Nov 12 2006Nov 17 2006

Publication series

NameAIChE Annual Meeting, Conference Proceedings


Other2006 AIChE Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA

ASJC Scopus subject areas

  • Biotechnology
  • General Chemical Engineering
  • Bioengineering
  • Safety, Risk, Reliability and Quality


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