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E

Results from Breakout Sessions

Workshop participants were broken into the Red, Green, and Blue groups, with efforts made to ensure that participants from academia, industry, and government were evenly distributed among the groups. After the formal presentations, the participants were able to meet in these small groups to discuss chemistry and chemical engineering discoveries, challenges, technical barriers, and research needs. The four topics set forth in the workshop task statement— discovery, interfaces, challenges, and infrastructure—were covered in each of the breakout sessions as they intertwined with the session topic.

Participants were asked to offer short phrases describing chemistry and chemical engineering's contributions or needs in each of the breakout sessions. Then, the most important subject areas were chosen by voting. The following list of subjects has been taken from each breakout group's reports of their discussions to all the workshop participants; the number of votes an item received follows that item.

Discovery—Red Group

1. Polymerase chain reaction (PCR) and DNA technologies (18)
2. Microanalytics (15)

optical storage media, scanning probe microscopy, IR sensing, miniaturization, microfluidics (1), forensics (2), molecular recognition (2), fluorescence resonance energy transfer assays (4), biological matrix assisted laser desorption ionization mass spectrometry (3), chemical signature detection (3), single particle monitoring, atmospheric reaction of organics, nanoanalysis, whole cell assays, sensor arrays (1), fiber optics, low photon optics, metal detection, NMR imaging, optical methods



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Page 99 E Results from Breakout Sessions Workshop participants were broken into the Red, Green, and Blue groups, with efforts made to ensure that participants from academia, industry, and government were evenly distributed among the groups. After the formal presentations, the participants were able to meet in these small groups to discuss chemistry and chemical engineering discoveries, challenges, technical barriers, and research needs. The four topics set forth in the workshop task statement— discovery, interfaces, challenges, and infrastructure—were covered in each of the breakout sessions as they intertwined with the session topic. Participants were asked to offer short phrases describing chemistry and chemical engineering's contributions or needs in each of the breakout sessions. Then, the most important subject areas were chosen by voting. The following list of subjects has been taken from each breakout group's reports of their discussions to all the workshop participants; the number of votes an item received follows that item. Discovery—Red Group 1. Polymerase chain reaction (PCR) and DNA technologies (18) 2. Microanalytics (15) optical storage media, scanning probe microscopy, IR sensing, miniaturization, microfluidics (1), forensics (2), molecular recognition (2), fluorescence resonance energy transfer assays (4), biological matrix assisted laser desorption ionization mass spectrometry (3), chemical signature detection (3), single particle monitoring, atmospheric reaction of organics, nanoanalysis, whole cell assays, sensor arrays (1), fiber optics, low photon optics, metal detection, NMR imaging, optical methods

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Page 100 3. Electronic materials and processing (14) 4. Stealth technology (13) 5. Remote sensing and analysis (12) 6. Antibiotics (10) 7. New polymers and composite materials (10) 8. Other chemically amplified photoresists, biological adhesives, nuclear safeguard materials (1), reactive armor, energetic materials (1), personal protection materials (3), packaging materials (food), high-temperature materials, kinetic energy penetrators (1), nanoparticles, lighter and stronger materials (1), ceramics, chemical additives, synthetic membranes, high-performance fibers, fluoro polymers, coatings, proliferation-resistant processing (1), advanced batteries (6), plutonium management (3), fuel cells (1), photovoltaics, catalysis (2), supercritical processing, combinatorial methods, chiral synthetic methods (1), nuclear energy, new separation and purification techniques (2), chemical transport models, computational chemistry (4), informatics (2), modeling and simulation (4), education (4), chlorofluorocarbon replacements, new synthetic methods, chemical vapor deposition microelectronic processing (1), electrophysical monitoring, crop protection chemicals (1), pharmaceuticals, DNA vaccines, methane as feedstock (1), water treatment (1) Discovery—Green Group 1. Materials (37) colloidal nanoparticle technology (e.g. aerosol generation) (4), nonlinear optics switches, biodegradable surfactants, biocidal surfaces, controlled release/delivery and encapsulation for delivery systems (4), development of personal protection systems, fuel cells/batteries (6), imprintable polymers/zeolites (1), supercritical fluid technologies, development and application of photoresists and semiconductor synthesis (12), high-performance composites (structural components) and nanocomposite materials (11) 2. Analytical detection (33) application of advanced spectroscopic techniques for characterization of volatile/semi-volatile particulates in the atmosphere (5), diode lasers (2), single organism detection (1), emissions testing, single molecule detection (3), polymerase chain reaction (6), electrochemical sensors (1), high throughput screening (3), remote sensing (4), real-time analytical techniques, diagnostics of biomeds, aerosol detection (2), drug testing, advanced detection/electron capture detection, automation of chemical analysis, mass spectrometry of macromolecules (6), multidimensional fluorescence spectroscopy

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Page 101 3. Synthesis (22) genetic engineering (5), combinatorial synthesis (1), production of raw materials from biomass (1), developments in catalysis (10), new biocides and delivery systems (5) 4. Computational methods (20) protein-protein inhibitor design (2), computational chemistry, risk assessment (1), wireless communications (1), complex environmental chemistry (1), computation of fluid dynamics (1), better modeling techniques (7), information systems for wide area screening, genomics/ biological information (7) 5. Separations (4) new chemical/nuclear remediation technology (1), phage display of antibodies, breathalyzers(1), water/air filtrations technology, microfluidics, microseparations for analytical applications (1), capillary electrophoresis (1) 6. Other high performance materials synthesis/processing, semiconductor synthesis/processing, drug discovery/development, detection systems, developments in catalysis, stockpile stewardship, supply chain modeling/just-in-time synthesis, rapid translation, better risk management techniques (1) Discovery—Blue Group 1. Analytical methods—spectroscopic methods (25) laser spectroscopy, scanning probe microscopies, surface chemistry, multidimensional multipulse nuclear magnetic resonance, remote sensing, chemometrics, statistical analysis 2. High throughput biological analysis (18) polymerase chain reaction, DNA sequencing, genomics, proteomics, cell sensors, neuron sensors, flow cytometry, single cell/single molecule detection, ion mobility, high resolution mass spectrometry, nonvolatile mass spectrometry, miniature mass spectrometry, nuclear magnetic resonance imaging, fluorescence detection and imaging 3. Materials science (17) high energy materials, liquid crystals, composite materials, nanoscale science, smart materials, selectively permeable materials, micromachining, new materials, self assembly 4. Materials synthesis (14) thin-film coatings on optics, gun powder and explosives tagging, solid-state lasers, light-emitting diodes, magnetic data storage, optical data storage, radar-damping polymers, fiber optics 5. Mechanism theory modeling (12) state-selective chemistry, mechanisms and tracing of isotopes, atmospheric chemistry, actinide chemistry, free-radical processes and

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Page 102 remediation, understanding biosynthetic pathways, computational chemistry (quantum mechanical molecular modeling), computerized algebra, high throughput screening, combinatorial analysis 6. Molecules (organic) (11) combinatorial molecular biology and DNA shuffling, new antibiotics and antivirals, selective complexation and recognition chemistry, new polymers, biomaterials, combinatorial synthesis 7. Other separation chemistries and preconcentration methods, high-performance materials, synthesis/processing, semiconductor synthesis/processing, drug discovery/development, detection systems, developments in catalysis (biocatalysis, enantioselective synthesis/catalysis), solid state (micro sensors, microbalances, macromolecule probes, surface acoustic wave devices, array detectors, photonic/mechanics—optical tweezers), energy (fuel cells, battery technology), methods (internet sensing, remediation and reprocessing of nuclear materials, robotics, microelectronics and chip processing, microelectromechanical systems, bioremediation, quality control, rapid identification of biotoxins, microencapsulation, lab-to-market/rapid scale-up) Grand Challenges—Red Group 1. Sensing and detection (23) materials; remote sensing; nanofabrication; protein-surface interactions; low-cost, real-time methods; species-specific databases; portable, species-specific detection of chemical and biological weapons; mass spectrometry libraries for chemical and biological weapons; (un)masking chemicals/explosives; ports and harbor security; methods for efficient micro- to nanofabrication 2. Energy (22) hydrogen fuel cell chemistry, hydrogen generation and storage, hydrogen distribution, alternative energy, energy/feedstock optimization, methanol chemistry, photovoltaics, propellant and combustion chemistry, nuclear materials—plutonium and nuclear waste 3. Countermeasures (15) presymptomatic diagnosis, real-time detection, “hate-detector”— chemical signals of personal behavior, personal/surface decontamination, nonlethal weapons, tranquilizing chemicals, personal protection materials, materials for selective decontamination and absorption, medical countermeasures, drug targets, smarter bombs 4. Computational methods (10) modeling, simulation and prediction, materials (harder, stronger, lighter), combustion, catalysis, bioinformatics, molecular interactions, chemical and biological weapon dispersion, stockpile stewardship

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Page 103 5. Collective protection (8) buildings/transportation systems (filtration, indoor air quality, structures, materials) 6. Political (7) education—real and implied risks, education on decision making, nonproliferation outreach, chemical and biological weapon treaties, industrial and political reconciliation, chemical and biological weapons intelligence 7. Domestic risk abatement (industry) (5) safer and alternative chemicals and processes, inventory control of precursors Grand Challenges—Green Group 1. Advanced sensing technologies (20) biological sensors (2), chemical sensors (6), improved cost and reliability of sampling (12), advanced lasers, miniaturization 2. Understanding biochemistry of agents (19) sporulation/germination, generic toxicity detection, pre-symptom diagnosis (2), antivirals and new antibiotics, safe immunization techniques, genomic and proteomic data on agents (1), cures for addiction (2), food safety 3. Energy independence (17) cheap, clean domestic energy (9); fuel cells for vehicles (1); reliable portable energy (4); lean NOx catalysis (1); C1 catalysts; nuclear waste disposal (1) 4. Detection strategies (17) ruggedized field equipment (6), instantaneous detection of threat agents (4), integration of sensing and response (2), automation of analysis (2), unambiguous identification of threat agents (1), remote sensing (2), detection and interdiction of illegal drugs 5. Mitigation of threat agents (14) nerve agent response, how clean is clean, biocidic clothing and coatings, blood processing, storage, and substitutes (1), detection/interdiction of illegal drugs 6. Systems integration (14) predictive modeling, transport and fate of threat agents, large-scale medical surveillance, performance verification and standards 7. Political unambiguous identification of people (1), new weapons systems, treaty verification (2), nuclear and radiochemical education (1), education of scientists and the public, education of public regarding hygiene (3), understanding risk perception and communication

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Page 104 Grand Challenges—Blue Group 1. Universal threat detection peptide equivalent polymerase chain reaction, real-time molecular inventory, electronic dog's nose, function-based detection, signal-to-noise challenges, sensor array city (universal monitoring), chemical reactivity at molecular level 2. Universal threat neutralization “Guardian Angels”, rapid detoxification, molecular machine countermeasures (virus model), less explosive fuels, universal antidote (for antiviral, antibacterial, and chemical toxins), standards for testing to known capabilities, construction issues, preclinical diagnosis 3. Global energy security fuel cells, catalysis/precious metals, energy storage capabilities (batteries) 4. Universal threat reduction energy absorbing structural materials, statistically designed instrumentation, environmental sustainability Barriers—Red Group 1. Crosscutting issues access to internal intellectual property (9), national center for biological and chemical weapons testing (5), lack of materials data (4), lack of profit incentive (3), translation of concept to product (3), collaboration of industrial concerns (1) 2. Energy nuclear waste management (6), methane to chemicals (2), nuclear waste reprocessing (2), energy storage (2), small research base in catalysis (1), long-term use of biomass (1), cleaning up fossil emissions, high-temperature superconductors, electrode redox kinetics 3. Sensing and detection standard test methods for detection (5), high throughput screening (1), label free detection (4), geographical and temperature variability (2), better microfluidics 4. Countermeasures new decontamination chemistries (6), transport issues 5. Computational methods user-friendly computational tools (4), code optimization (3) 6. Collective protection filtration for biological and chemical agents (2), underwriting performance testing 7. Political supply of chemistry and chemical engineering graduate students (6), interdisciplinary training (2), curriculum does not address current problems/needs (1)

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Page 105 8. Domestic risk abatement life-cycle assessment tools (1) Barriers—Green Group 1. Sampling (19) sampling artifacts, environmental interferences and definition of background, sample collection and concentration, impact of environmental dispersal, sampling methods pre- and post-decontamination 2. Biochemical early host-pathogen interactions, relationship of genes to protein function, clinical trials of therapeutics, integrated genome database, identification of problems with therapeutic agents, toxicity threshold of chemical and biological weapons, antibiotic resistant strains and modified organisms, combinatorial nanoscale analysis, relation between bioactivity and concentration 3. Detection (14) improved heat exchangers, light batteries, limit of detection for molecules and cells, room temperature detectors, more efficient coolers, low-cost and real-time particle identification, chemical contact detection, landmine explosive detection, developing methods for creating chemical and biological agent libraries, origin of threat—chemical signature, protein surface interactions, container inspection (closed, rapid), chemical and biological sample preparation, chemical and biological weapon test standards, integration 4. Structure-property relationships (12) rational design of materials and molecules 5. Logistics (12) location of sensors, response equipment, response personnel, communications, and vaccines; information management (dissemination and control); definition of new threats 6. Computational speed and storage (5) 7. Efficient separations (7) 8. Realistic field testing (7) 9. Energy (9) new catalysts for diesel aftertreatment, technology for nuclear waste, long-term carbon sequestration Barriers—Blue Group 1. Energy-related limitations (13) efficient sunlight capture (1), understanding climate change, efficient energy storage (5), limited energy resources (2), need good nuclear reactor and waste management, dependent on limited resources (5)

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Page 106 2. Cultural and communication barriers (11) knowledge of limitations of current detection technology (1), classified information, cross-discipline compartmentalization (1), lack of peer review (1), utilization of talent (7), lack of students (1), needs are not adequately defined 3. Sensors (11) sensors to systems (2), transduction from chemical to optical/electronic signals (6), primitive nanoscale fabrication methods (3) 4. Biological issues (11) reagents for biological assays (2), testing protocols for antivirals, insufficient infrastructure for class 3 labs (1), understand molecular recognition (5), structure function understanding (2), understanding viruses, identification of drug targets, cell-specific (targeted) medicines, computational chemistry (1) 5. Funding (9) 6. Intellectual property issues (9) inexperience in technology transfer (5), intellectual property fragmentation (3), commercialization risk aversion (1), lottery mentality 7. Lack of long-term focus (3) 8. Communication public education (3), biotechnical and cultural barriers Research Needs—Red Group 1. Basic science/understanding (24) protein folding, molecular basis of toxicity (2), catalysis (1), aerosol chemistry (4), molecular targets of agents (3), interfaces (1), molecule-surface interactions (12) 2. Sensing and detection (21) miniaturization (3), see-through sensing (4), remote sensing (10), new bioprobes (2), fundamentals of chemical and biological weapons detection (2), remote detection of emotional state 3. Energy (17) fuel cells and photovoltaics (8), closing the nuclear fuel cycle (7), alternate energy (2), new ionic conductors (1), batteries and energy storage 4. Materials (15) multifunctional materials (7), bioactive pharmaceutical agents (4), high-energy-density materials (2), high-performance textiles (2), biomimetic materials, processable materials 5. Methods to deal with emerging threats (11) 6. Measurement and prediction of physical/chemical properties and related database (4) 7. Improved decontamination methods (4)

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Page 107 8. Synthesis (4) new synthetic methods (4), genome synthesis, molecular evolution 9. New molecule process scale-up (3) Research Needs—Green Group 1. Detection and identification light interaction with matter (10), spectroscopy, single molecule analysis (2), molecular recognition (2), microsensors (2), electrochemistry (e.g., microarrays) (1), more rapid identification of causative agents, techniques for personal detection, very small microelectronics 2. Interfacial chemistry efficient separations (11), basic understanding of interfacial catalysis, interactions of surfaces and threat agents, colloidal sciences 3. Biochemistry disease transmission (6), protein folding (3), basic immunochemistry (2), basic understanding of enzyme catalysis (1), generation of biomolecular products, biofilm badges, sporullation inhibition, source tracking of viruses/bacteria/chemical weapons, K-9 olfactory system, biochemistry of early host/pathogen interaction 4. Aerosol chemistry (7) atmospheric chemistry (2), environmental fate of threat agents (1), basic combustion chemistry (explosives) 5. Alternative energy sources (4) nuclear/actinide chemistry (4), identification of class 3 materials 6. Structure/function relationships (3) self assembly (3), basic research in microelectromechanical systems (1), database of structure relationships 7. Materials development (2) nanomaterials for molecular selection (2) 8. Other remediation of threat agents (1), nonlethal weapons (1), identifying chemical weapons production, modeling (2), design of bulk properties from electrical properties (1), process scale-up modeling (3), improved understanding of basic properties, new and better tools, molecular mechanisms of viruses Research Needs—Blue Group 1. Advances in tools (12) methodology for establishing standards, structure function relationships, stabilized biologicals, chemical/biological amplification approaches, fundamentals of chemical engineering (scale-up issues, novel unit operations), high throughput sample analysis

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Page 108 2. Detection/sensor development (10) biological processes for remote sensing, ultra-rapid DNA and RNA analysis, detector response analysis, exploitation of and materials for nonlinear optics technology, detection of agents of threat, enhanced spectroscopic and spectrometric resolution, data analysis and computational techniques for imaging 3. Material science (8) scaling laws: structure/property relationships vs. size, fundamentals of collective behavior (biology, materials, polymers), nano- to macro-scale-up, need focus on materials, need focus on solid state, need barrier materials, need chemically selective materials, energy-absorbing structural materials 4. Infrastructure (6) national standards of detectors, government reagent repositories, centralized and “publicly” available research facilities, government coordinated approach 5. Education (2) new approaches to teaching chemistry, updated curricula 6. Dual-use technologies (0) 7. Remediation and recovery (2) fundamentals of ionizing radiation interaction with matter, quantum mechanics and molecular modeling for rate constants and mechanisms of destruction, better understanding of free radicals in aqueous solution 8. Energy (0) cheap solar collection devices, batteries, new routes to hydrogen generation, fundamentals of nuclear waste 9. Catalysis (1) focus on inorganic chemistry, catalysis and precious metals replacement