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G Reports from Breakout Session Groups A key component of the Workshop on the Environment was the set of four breakout sessions that enabled individual input by workshop participants on the four themes of the workshop: discovery, interfaces, challenges, and infrastruc- ture. Each breakout session was guided by a facilitator and by the expertise of the individuals as well as the content of the plenary sessions. Participants were as- signed to one of four breakout groups on a random basis, although individuals from the same institution were assigned to different groups. Each breakout group (color-coded red, yellow, green, and blue) was asked to address the same set of questions and provide answers to the questions, including prioritization of the voting to determine which topics the group concluded were most important. After every breakout session, each group reported the results of its discussion in plenary session. The committee has attempted in this report to integrate the information gath- ered in the breakout sessions and to use it as the basis for the findings contained herein. When the breakout groups reported votes for prioritizing their conclu- sions, the votes are shown parenthetically in this section. DISCOVERY What major discoveries or advances related to the environment have been made in the chemical sciences during the last several decades? 158

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APPENDIX G TABLE G-1 Organization of Breakout Sessions 159 Breakout Session Group Facilitator Session Chair Rapporteur Discovery Red D. Raber C. Sloane John Westall Green M. Barteau, M. Barteau, Mitchio Okumura P. Norling P. Norling Blue P. Brodsky, P. Brodsky, Israel Wachs W. Castleman W. Castleman Black J. Jackiw J. Futrell KristopherMcNeill Interfaces Red J. Jackiw J. Futrell Kenneth Anderson Green D. Raber C. Sloane Karl Mueller Blue M. Barteau, M. Barteau, Heather Allen P. Norling P. Norling Black P. Brodsky, P. Brodsky, Brent Shanks W. Castleman W. Castleman Challenges Red P. Brodsky, P. Brodsky, Mary Neu W. Castleman W. Castleman Green J. Jackiw J. Futrell William Brune Blue D. Raber C. Sloane Jay Means Black M. Barteau, M. Barteau, Douglas Ray P. Norling P. Norling Infrastructure Red M. Barteau, M. Barteau, Robert Huie P. Norling P. Norling Green P. Brodsky, P. Brodsky, Eric Saltzman W. Castleman W. Castleman Blue J. Jackiw J. Futrell Gordon Brown Black D. Raber C. Sloane Ray Garant Red Group Report Enabling Capabilities Analytical (examples include single particles in the atmosphere, electron- capture detector, use of synchrotrons for aqueous systems, increased time resolu- tion for atmospheric measurements) Modeling (use of correlated chemical measurements to deduce environmen- tal processes; modeling, from molecular to global; structure-activity relationships for activity and fate Technical Solutions Emission control of lean combustion; catalytic converter; substitutes heavy metals, CFCs, water-based paints

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160 Discoveries APPENDIX G Ozone hole; recognition of importance of speciation vs. total concentration; understanding of reactions on surfaces and microporous regions Green Group Report Tropospheric Chemistry Chemistry of air pollution, (e.g., photochemical origin of smog; acid rain; discovery of the relevance of biogenic emissions; aerosol chemistry, formation, and microphysics) Stratospheric Chemistry The ozone hole understanding of ozone chemistry in the stratosphere; het- erogeneous chemistry in the atmosphere Models, Databases, Techniques Recognition of systems approach; generation of databases of kinetics and energetics; advances in computation; fundamental understanding of chemistry (free radicals); instrumentation (remote sensing, space based, advances in sensor technology) Synthesis: Chemistry to Produce Systems with Minimal Environmental Impact CFC replacements; PCB replacements; degradable pesticides, polymers; cleaner fuels; designer compounds Process Advances Implementing green chemistry; benign solvents; catalytic converters; engine efficiency via fundamental understanding; energy; energy storage and efficiency, photovoltaics; atom economy Soil and Water Chemistry Advances in interracial chemistry, biogeochemical cycles; remediation tech- nology; trace metals; radiation chemistry, radionuclides; hydrophobic compounds in the environment

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APPENDIX G Negative Advances MTBE Impact of catalytic self-propagating entities Blue Group Report Prioritized List Fundamental chemistry Analytical instrumentation Surface chemistry Genetics Understanding homogeneous atmospheric chemistry Black Group Report Tools 161 Industrial ecology; life-cycle analysis; detection, monitoring, measurement science (4~; development of noninvasive spectroscopic technology; synchrotron- based methods, availability and development; application of GC-MS; computa- tion and modeling (4~; satellite technology (profiles, surface temperature, etc.) (3) Technologies Use of biomass in chemical reactions (instead of petroleum); advances in membrane science; metabolic engineering of microbes and plants for remediation; drinking water disinfection and ozonation technologies; three-way catalysts (1~; emission control technology (3~; use of supercritical CO2 to replace solvents (1) Risk Assessment Development of structure-activity relationships; ability to predict risk and risk-based corrective action (2~; identification of endocrine disrupters and eluci- dation of risk mechanism Air Problems Recognition of particulate matter (4~; heterogeneous atmospheric chemistry (1~; photochemical modeling; understanding mechanisms of photochemical smog formation (2~; rise and fall of CFCs; global warming; ozone depletion (3)

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162 Water Problems APPENDIX G Groundwater remediation; bioaccumulation and persistent organic pollutants (2~; detection of pesticides (1~; human and eco-health effects of arsenic and mer- cury Soil Problems Discovery of dioxins Discovery of PAHs INTERFACES What are the major environment-related discoveries and challenges at the interfaces between chemistry-chemical engineering and other disciplines, includ- ing biology, information science, materials science, and physics? Red Group Report Physics Scaling of physical and chemical properties with size (10~; instrumentation and sensor development (10~; application of quantum mechanics to understand chemical processes (1~; understanding transport coupling with chemistry (2) Materials Development of solvents; materials development (3~; new catalysts (1~; nanomaterials Mathematics and Information Statistical handling of data and statistical methods (3~; cyber infrastructure (data preservation, processing, access) (9~; theory and modeling of scaling (4) Meteorology and Geology Trace component behavior (2~; control of pollutant plumes in groundwater (1~; biogeochemical cycles (10~; aerosol chemistry and clouds (2~; chemical weather (1~; chemistry-climate links (2~; air pollution processes (1)

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APPENDIX G Biology 163 Life in extreme environments (21; scale-up of bench- to full-scale processes (21; application of microbiological biotransformations to industrial processes (21; conversion from batch to continuous processes (11; bioavailability (41; structure- activity relationships (81; new enzymes; bioinformatics (41; proteomics and genomics (4) Problems and Issues Professional societies and journals; interdisciplinary and multidisciplinary education (71; team approach; collaboration between development stages; com- pleteness of life-cycle analysis (11; stovepiping of funding (21; breaking down administrative barriers (11; changing the scientific-academic culture (motivation) (71; reward structure; industry-academic collaboration; communication (lan- guage) (11; regulation and science (11; instrumentation development; theory and modeling; education of public and politicians (31; grand challenges must be de- fined and funded (10) Green Group Report The blue group reported its analysis of interfaces as a matrix in which the rows are a series of environmentally important chemistry and chemical engineer- ing research areas, and the columns are the other disciplines that will participate in the research activity (Table G-21. Blue Group Report Biology (8) Science (microbial community genomics; microbial in situ bioremediation; proteomics and metabolomics; PCR and revolutions in microbiology (61; engi- neering (bioprocessing, biotechnology, combining unit operations) (2) Physics and Other Engineering (5) Tools (new instrumentation; measurement systems and platforms; materials and processes for alternative, nonfossil fuels) Atmospheric Science (5) Modeling (chemical weather forecasting; air quality and human health; dis- persion of chemicals; aerosol and cloud physics)

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164 TABLE G-2 Matnx of Interfaces APPENDIX G Hydrology Biology Computational and Atmospheric and Other Mathematics Science Geology Science Medicine Engineerir Advanced simulations X X X Multiscale computing X X X Dispersion of chemicals X X Chemical weather forecasting X X Cloud physics and aerosols Air quality and human health X Microbial community genomics Proteomics PCR microbiology Climate questions Analysis of high-throughput datasets X X Instrumentation measurement systems Microbial remediation Bioprocessing Biotechnology Chemical footprint of society Nonfossil energy X X X X X X

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APPENDIX G 165 Biology and Medicine Social Other Sciences and Engineering Physics Ecology Oceanography Toxicology Economics X X X X X X X X X

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166 Hydrology, Geology, Oceanography (5) APPENDIX G Dispersion of chemicals in groundwater and subsurface water (3~; global cycling (2) Ecology (4) Climate questions (4~; ecotoxicology Social Sciences (3) Chemical footprint of society (2~; integrated assessment (1) Computer Science (2) Hardware: advanced simulations on high-performance computers; design of new computer architectures; software: analysis of high-throughput datasets (1) Mathematics (2) Multiscale computing (time and space) Agriculture and Soil Science (11) Closed-system agriculture (recycle all); precision farming (e.g., using GPC to improve farming); advances in pesticides, herbicide, and fertilizers; avoiding agricultural runoff; reducing agricultural footprint (largest impact on the environ- ment) Biology (8) Biochemistry and biocatalysis; (green chemistry); genetic engineering; genomics and proteomics; epidemiology; effects of contaminants on humans; biomimetic processes Earth Sciences (7) Biogeochemical and Earth systems analysis; mechanisms and impact of natu- ral contaminants; global cycles; C, N. etc.; subsurface detection and mapping; ocean ecology; climate; solid waste management; actinides in the environment

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APPENDIX G Engineering (5) 167 Process monitoring; sensors, spectroscopy, end users; process development (batch to continuous; throughput); material sciences; bringing chemistry to other engineering disciplines; systems and life-cycle analysis Mathematics, Computational Science, Statistics (2) Bioinformatics (handling huge databases); integration and mining of data sets (how to use the datasets); modeling Space Sciences (2) Remote sensing; recognition of rate of change on Earth; astrophysics (chem- istry, biology) Physics (1) Moving technology out of hands of physicists; green chemistry for micro- electronics; amorphous systems All + Other (overarching) Surface science; analytical techniques applied at the interfaces; integration with business model (economics); combinational chemistry at the interface with other disciplines; reduction of wastes Grand Challenges Integrated environmental education; exploiting natural remediation process; agricultural as a closed system; development of renewable energy sources; development of renewable chemical feedstocks economically; mimicking natural components Black Group Report Technical Solutions Biochemists, molecular biologists, separation scientists, physicists, material scientists (big-based approaches; physics and material approaches)

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168 Risk Analysis APPENDIX G Medicine and health, social sciences, ecology, economics (health effects; ecological effects; social and political effects) State of the Environment Biologists, computer science, ecologists, meteorologists, instrumentation sci- entists, physicists (air quality; global warming; water quality; life-cycle analysis; biogeochemical cycles) CHALLENGES What are the environment-related grand challenges in the chemical sciences and engineering? Industrial Sustainability (1) Ionic Liquids Remediation Life cycle (1) Cost-effective methods Red Group Report Contaminant Capture or Sequestration (3) (Physical Chemistry) CO2; Radioactive waste Lifecycle of Particulates (2) Properties and effects on health and climate Fuel Cells H2 Economy (2) Environmental footprint Biogeochemical Cycle Role of chemical cycles on climate, greenhouse gases, clouds Heterogeneous Characteristics of Environmental Materials (e.g., solids) (7)

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APPENDIX G Characterization of the Organic Composition of the Atmosphere Sensing techniques; instrumentation Environmental Change (Indicators) (2) Traces in ice, trees, sediments; other indicators Water (5) Purification; industrial use; desalinization Toxicity Identify materials Computational chemistry (1) Instrumentation at Trace Levels (6) Methods that will allow breakthroughs in air sampling Catalysis by Design (3) Instrumentation; computation; materials science Function and Sensitivity of Nonculturable Organisms (1) Photoinduced Processes Macromolecular Science (3) Biological molecules; catalysts; humic Understanding Chemical Reactivity (7) Complex processes in atmosphere; water; soil; all of the preceding Study of Heterogeneous Processes (1) Diversion of Funding of Core Sciences to Hot Initiatives Separations (3) Water purification; dilute solutions; air; bioproducts Green Group Report 169 Global-Scale Chemistry (11) Global biogeochemistry; flux measurements; prediction, fate, and transport

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170 APPENDIX G of pollutants; speciation of all contaminants; chemistry and climate; carbon man- agement; scaling in time and space; global-scale chemical monitoring Waste Management (6) Waste disposal technology; chemical; nuclear; mining; agriculture; animal residue; carbon sequestration; in situ remediation of contaminated media Control and Understand Chemical Transformation (6) Early life-cycle analysis; pollution prevention through alternative chemical processes; technologies for water conservation; controlled oxidation of organic molecules; end-to-end chemical production processes Health effects (1) Molecular basis for dose-response relationsh for particulate matter New Tools (9) . ups; quantification of health risks Better computational tools; acquiring relevant high-quality datasets; en- hanced analytical capabilities; better models, theory, instrumentation; better ana- lytical-theoretical tools to understand chemistry at interfaces Blue Group Report Fundamental Understanding Understanding climate and chemical links (11) Unraveling mechanisms: chemical reactions and cycles in the environ- ment . and lithosphere water (7) Characterization of chemical processes in the atmosphere, biosphere, Measurement of trace reactive species in atmosphere, ground- and surface Sensor development for subsurface (e.g., pH, flow, microbial activity, pol- lutants, metals (6) Better instruments for monitoring Predictive chemical modeling of biological chemistry (4) Long-term monitoring and tools, networks (1) Chemical Approaches to Solutions Predictive modeling for catalysts and custom-designed enzymes for bioremediation (10) Chemical engineering pathways to environmental sustainability (5) Conversion of solar energy into electrical and chemical energy (renewable) (4)

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APPENDIX G Transformation of complex agromaterials into advanced products (3) New materials: designed for recycling (triggerable disassembly) (3) Conversion of wastes to useful products (2) Organic reductive chemistry for biorenewable feedstocks (2) Remediation of mercury (1) Mimicking natural processes Using methane and hydrogen sulfide as feedstocks Black Group Report Enablers 171 Computing (hardware and software); genomic sciences; nanotechnologies; materials by design; self-assembly; instrumentation (in situ measurement of pol- lutants) Energy Global warming mitigation; carbon sequestration (6~; economical solar en- ergy (6~; energy efficiency technologies (2) Chemical-Organism Interactions Molecular toxicology (5~; fundamental understanding of microbes/metabolic pathways "Perry's Handbook for Bugs" (4~; models of exposure effects Air and Water Issues Understanding heterogeneous chemistry (4~; the structure of natural organic matter (2~; air: sources and characterization of toxics (1~; speciation of toxic met- als (1~; smokestack emissions beyond SOx and NOx (1~; chemical sources of tox- icity of fine particulate matter (PM2.5) (1~; environmentally persistent free radi- cals (1~; understanding of greenhouse gases in the atmosphere (carbon cycles and sinks) Remediation Metabolic engineering understanding pathways (3~; economical metal se- questration methods (3~; dioxins, MTBE (1~; defluorination of fluoroorganics Green Chemistry, Pollution Prevention Catalysis by design (7~; solvent-free processes (2~; persistence of chemicals in the environment (1~; alternative materials structure-function relations (1~; microreactors just-in-time and local manufacturing (1~; carbon source for chemicals

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172 Fundamental Understanding APPENDIX G Techniques for assessing multisource risk (6~; multimedia multiscale sys- tems modeling (5~; understanding natural environmental processes (3~; control of chemical transformation (3~; modeling of episodic events in the climate and envi- ronment (1~; genetic and proteomic markers INFRASTRUCTURE What are the issues at the intersection of environmental studies and the chemical sciences for which there are structural challenges and opportunities in teaching, research, equipment, codes and software, facilities, and personnel? Red Group Report What's Working Well Some user facilities such as SSRL, EMSL computational facilities; ACS en- vironmental chemistry option; green chemistry funding has raised profile (but may have taken from other environmental programs); multidisciplinary programs What's Not Working Well ? EPA: lack of internal coordination and communication; deterioration of scien- tific facilities; coordination of environmental research effort intra- and interagency; continuity of funding; user facilitiesease of access; principal investigator reward structure in national laboratories; lack of emphasis on environmental chemistry in NSF; initiatives however valuable have come at the expense of core sci- ences and engineering; lack of overall strategy we are taking away from core to fund fads; disconnect between graduate research and undergraduate curriculum Needs User facility for geosciences (set of field sites); strengthen EPA R&D; an agency looking at environment over the long term; environmental equivalent of NIH (i.e., relationship to EPA as NIH is to FDA); educate people with broad- spectrum knowledge of the environment; curriculum reform to emphasize the environment; chemical programs to incorporate broad range of topics that are part of environmental chemistry; continued development of sensors and of instru- mentation that is deployable in real time (for water); general support for instru-

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APPENDIX G ment development (as in the medical field); interdisciplinary systems approach- resources and reward systems Challenges 173 Inter- and intra-agency coordination; gulf between environmental sciences and others; market environmental chemistry as NIH does for health; environmen- tal chemistry not well-regarded compared to "real" chemistry; atmospheric chem- istry more accepted in academia than condensed-phase studies; if funding pot doesn't grow, allocation needs to be done smartly Payoffs Fundamental lead to prediction; our well-being is at risk and must be ad- dressed; better use of resources; social and political stability; ability to predict and plan for environmental change on global scale (could prevent global up- heaval) A Final Word... The environment should not be considered a fad! Green Group Report Student training in the environmental area (7) Tenure process inhibits interdisciplinary collaboration (5) Insufficient emphasis on classical measurements (5) Kinetics; thermochemical Environmental chemistry is not considered a core subject in chemistry and chemical engineering departments need accreditation (5) Coordination and interaction of similar programs across federal agencies (4) Research needs (3) Aircraft, ships, space Status of environmental chemistry in universities (e.g., few chemistry de- partments have major activities in the field) (2) meets (2) Transitioning-leveraging: need for engineering expertise to develop instru- Concepts from researchers; how to implement the design and construction Need environmental science home in NSF for sustained funding of individual investigators (2) Heavy-metal actinide chemistry (expertise is being lost) Increased NIH funding has put a strain on national centers (computing, spec- troscopy, etc.) for environmental projects

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74 APPENDIX G Blue Group Report There is no single federal agency that is responsible for funding environmen- tal science. EPA is an environmental regulatory agency! There is a pressing need for one centralized government agency for funding fundamental science with re- spect to the environment. The NSF Science and Technology Centers and Environmental Molecular Science Institutes and Collaborative Research in Environmental Molecular Sci- ence Grants Program are small steps toward improved funding in the environ- mental science research area. Sustained long-term support for individual investigators in the environmen- tal chemistry/science area is needed (applies also to technicians and support staff for research groups.) Industry is a failure in environmental science R&D area and in providing attractive jobs for environmental chemistry students ! (Not all in blue group agree with this statement). Mechanisms for attracting more young people to environmental science and the basic sciences are needed. Good jobs are necessary to achieve this need. Cross-training of students among interdisciplinary areas is lagging far be- hind need. Basic science and math training is absolutely essential for students in envi- ronmental science. There is only one national facility dedicated to environmental science re- search (EMSL at PNNL) Faculty in basic science departments who focus on environmental science research often have difficulties at tenure decision time because of a general lack of respect for environmental science research by other scientists. Physical chemistry is not thriving in modern research universities, yet it pro- vides the basic underpinnings of environmental chemistry. Research agendas should be driven in part by societal needs (e.g., human health), but basic, curiosity-driven research funding must be protected and al- lowed to thrive. More scientific expertise is needed in policy making. Black Group Report Agency Funding and Missions Continuing mismatch between core competencies and problem-driven re- search (programs, time frames, etch; chemistry and chemical engineering subdi- visions not coherent with environmental problems; funding sources need to be tied to problem horizons; need to avoid discontinuities for funding specific areas;

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APPENDIX G 175 need more sustained funding for instruments and instrumentation; mission align- mentpressure on regulators to declare problems solved; need for continuity for long-term monitoring; need appropriate mixture of individual investigators and centers to meet various challenges Chemistry Chemical Engineering Education Chemistry and chemical engineering subdivisions not coherent with envi- ronmental problems; environmental aspects of chemistry and chemical engineer- ing not always treated or sold well; barriers to cross-disciplinary work; need more use of environmental examples at undergraduate level; greater need to align multidisciplinary programs and expectations of graduate students Tools Structure-activity relationship models are too empirical Things ThatAre Working Well Increases in joint agency funding (clarity of purpose); utilization of SBIR; funding of large field studies; centers some successes