Grantee Research Project Results
Engineering Environmentally Benign Solvent Systems
EPA Grant Number: R828169Title: Engineering Environmentally Benign Solvent Systems
Investigators: Broadbelt, Linda J.
Current Investigators: Broadbelt, Linda J. , Zhang, Qizhi , Khan, Shumaila
Institution: Northwestern University
EPA Project Officer: Hahn, Intaek
Project Period: September 1, 2000 through August 31, 2002
Project Amount: $223,199
RFA: Exploratory Research - Engineering, Chemistry, and Physics) (1999) RFA Text | Recipients Lists
Research Category: Safer Chemicals , Water , Land and Waste Management , Air
Description:
This research project will develop the capability to construct complex chemical mechanisms for broad compound classes to allow the impact of an engineered solvent system on ozone formation to be probed.
Ambient ozone in urban and regional air pollution represents one of the
country's most pervasive and stubborn environmental problems. Strategies for
pollution prevention in the chemical industry aimed at reducing the formation of
ground level ozone have focused on identification of fugitive emissions,
reduction of amounts of process chemicals and even elimination of organic
solvents from product formulations. Less attention has been paid to engineering
organic solvent systems with both the properties desired for a particular
application and the environmental implications of the emissions in mind. A
limitation to effectively implementing this pollution prevention strategy is an
inability to predict the ozone formation potential of a given solvent
formulation rapidly and reliably. Since the number of experiments required to
probe the impact of a given solvent formulation on ozone formation is
prohibitive, prediction using detailed kinetic modeling is an attractive
alternative that has been shown to successfully capture experimentally-observed
behavior. However, uncertainties in the application of chemical mechanisms over
a wide range of conditions and to higher molecular weight species, aromatic
compounds and reaction of carbonyls still remain, limiting their predictive
capability. The proposed work builds upon our capability to generate complex reaction
mechanisms via the computer. This tool for automated model construction
eliminates the tedious manual effort required to construct detailed kinetic
models, links the reaction with computational quantum chemistry techniques and
other theoretical approaches for estimating rate constants that are unavailable
experimentally, and provides a solution capability. The advantages of the
proposed approach over current strategies for developing kinetic models of
atmospheric chemistry are:
Detailed kinetic models provide a fast and flexible vehicle for assessing the environmental liability of a given solvent formulation. Since information about the potential environmental impact of a engineered solvent system would be more easily and rapidly obtained, it becomes possible to incorporate pollution prevention through solvent system design into business decisions at the earliest possible stage. However, detailed modeling using existing approaches to describe the atmospheric reactions of compounds not previously examined can be a tedious and time-consuming task. The proposed work has the potential to significantly reduce the effort required to construct a more explicit kinetic description of the role of solvent emissions in ozone formation, both by automating the assembly of the reactions into a model and by providing a reliable means for estimating model parameters. The tangible deliverable of the proposed research will be software that will be able to construct reaction mechanisms used in the prediction of the ozone formation potential of a broad range of hydrocarbon compounds. This software may ultimately be incorporated as a subroutine to complement and enhance the existing reaction mechanisms at the core of the EPA=s Models-3 initiative for air quality modeling.
Approach:
Expected Results:
Publications and Presentations:
Publications have been submitted on this project: View all 13 publications for this project
Journal Articles:
Journal Articles have been submitted on this project: View all 5 journal articles for this projectSupplemental Keywords:
modeling, Models-3, solvents, VOC, green chemistry, environmentally conscious manufacturing, environmental engineering, air, ozone, RFA, Scientific Discipline, Air, Toxics, INTERNATIONAL COOPERATION, Sustainable Industry/Business, air toxics, Environmental Chemistry, cleaner production/pollution prevention, VOCs, tropospheric ozone, Engineering, Chemistry, & Physics, Chemicals Management, air quality standards, urban air, exposure and effects, stratospheric ozone, atmospheric particles, environmentally conscious manufacturing, ozone, chemical composition, chemical kinetics, quantum chemistry, mathematical formulations, pollution dispersion models, urban air , pollution prevention, green chemistry, solventsProgress and Final Reports:
The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.