Index

A

Ab initio methods, 58, 79, 82, 90

Absorption techniques, 57.

See also individual techniques

Activation barriers, 42

Adaptive materials, 144-145

Addressable molecules, 140

Adhesives

synthetic, 127

Adsorptive microfiltration membranes, 39-40

Advanced discrete-continuous optimization, 91

Affinity membranes, 40

Age of the Molecule, The, 14

Aging

chemistry of, 121

Airport security

at checkpoints, 65

detecting explosives in baggage, 56

Algorithms

computational, 61

nonlinear optimization, 87

Allara, 135

Alternatives to fossil fuels, 163-165

nuclear energy, 164-165

solar energy, 163-164

water and wind, 165

Altman, Sidney, 112

Alzheimer’s disease, 115

American Chemical Society (ACS), 15, 158, 186, 189-190

American Institute of Chemical Engineers (AIChE), 158

Ammonia

manufacturing, 30-31

Amphiphilic molecules, 130

Amundson, Neal R., 12

Amundson report. See Frontiers in Chemical Engineering: Research Needs and Opportunities

Analysis

clinical, 56

high-throughput, 31, 70

process, 68

of solutions, 58

Analytical characterization

critical in pharmaceutical products, 56

Analytical chemistry, 17, 63-68, 173

macromolecules and biomacromolecules, 65-66

process analysis, 68

sample complexity, 64-65

sensitivity, 63-64

small dimensions, 66-67

throughput of analytical information, 67

Analytical information

throughput of, 67

Ångström scale processes, 79



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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Index A Ab initio methods, 58, 79, 82, 90 Absorption techniques, 57. See also individual techniques Activation barriers, 42 Adaptive materials, 144-145 Addressable molecules, 140 Adhesives synthetic, 127 Adsorptive microfiltration membranes, 39-40 Advanced discrete-continuous optimization, 91 Affinity membranes, 40 Age of the Molecule, The, 14 Aging chemistry of, 121 Airport security at checkpoints, 65 detecting explosives in baggage, 56 Algorithms computational, 61 nonlinear optimization, 87 Allara, 135 Alternatives to fossil fuels, 163-165 nuclear energy, 164-165 solar energy, 163-164 water and wind, 165 Altman, Sidney, 112 Alzheimer’s disease, 115 American Chemical Society (ACS), 15, 158, 186, 189-190 American Institute of Chemical Engineers (AIChE), 158 Ammonia manufacturing, 30-31 Amphiphilic molecules, 130 Amundson, Neal R., 12 Amundson report. See Frontiers in Chemical Engineering: Research Needs and Opportunities Analysis clinical, 56 high-throughput, 31, 70 process, 68 of solutions, 58 Analytical characterization critical in pharmaceutical products, 56 Analytical chemistry, 17, 63-68, 173 macromolecules and biomacromolecules, 65-66 process analysis, 68 sample complexity, 64-65 sensitivity, 63-64 small dimensions, 66-67 throughput of analytical information, 67 Analytical information throughput of, 67 Ångström scale processes, 79

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Anthrax, 174-175 Anti-inflammatory drugs, 101 selectivity and, 108-110 Antibiotics bacterial resistance to, 115 polyketide, 103 Applications interacting with fundamental research, 12 Applied chemistry, 17, 42 Arachidonic acid, 108 Architecture computer, 72 microchannel, 37-38 of molecules, three-dimensional, 57 Aromatic compounds, 23 Artificial enzymes, 53 Artificial kidneys, 102 Artificial noses, 57, 65 Assessing the Value of Research in the Chemical Sciences, 14 Asymmetric centers, 43 Atmospheric and environmental chemistry, 5, 148-159 Atom economy, 25 Atomic force microscope (AFM), 136 ATP multi-step synthesis of, 48 Auger photoelectron spectroscopy (AES), 66 Azeotropic separations, 84 B Ball, Philip, 15 Base pairing, 112 BASF corporate network optimization by, 88-89 Bayh-Dole Act of 1980, 20 Bednorz, Johannes G., 28 Bell Laboratories, 135 Benzene, 23 Beyond the Molecular Frontier: Challenges for the Chemical Sciences, 13 Binding energies, 59 Biocatalytic systems developing more selective, 34 Biochemical chemistry, 17 Biochemical engineering, 101-105 large-scale production of proteins from recombinant DNA using suspensions of animal cells, 103-105 Biocompatible surface layers adding to materials, 135 Bioengineering and biotechnology chemical science integral to, 18 Bioinformatics, 98 Biological aspects of military security, 174-175 Biological metabolic networks, 53 Biological terrorism, 5, 174-175 Biology chemistry underlying, 4 interface with, 4, 95-122 Biomacromolecules, 65-66 Biomimetic catalysts, 52 Biomimetic chemistry, 27, 118, 135 Biomimetic synthesis, 31-32 Biopolymers, 65 time scales within, 81 Bioreactors human-design, 105 Bioremediation, 154-155, 157 Biosensors implanted, 122 Birth control, 158 Block copolymers, 50-51, 126 Blood-brain barrier, 117, 122 Board on Chemical Sciences and Technology (BCST), 1, 6, 13, 14 Bohr, Neils, 12-13 Boyer, Paul, 48 Boyle, Robert, 49 Brain tumors treating, 117 Branching (macromolecules), 139 Breslow, Ronald, 15 Brown, Herbert, 28 Brownian dynamics, 77 Bureau of Labor Statistics, 186 Business considerations, 73. See also Capital efficiency; Commercialization; Commodity products; Profitability of the chemical industry C Calmodlin structures, 46 Capacitive charging quantized, 138 Capillary electrophoresis (CE), 65 Capital efficiency, 36 Carbohydrate “code” cracking, 101

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Carbon dioxide emissions, 34, 150-151, 156-157, 162-163, 169 Carbon fibers, 125 Carbon monoxide detectors, 65 Carbon sequestration, 163 Carbon sheets aromaticity of, 134 Carbon structures, 133-135 Carbonylation, 34 Carboxylation, 34 Carnot, Sadi, 49 Catalysis synthesis by, 30-31 Catalysts biomimetic, 52 efficient, 42 libraries of, 33 metal-based, 29, 125 platinum, 49 research opportunities in, 14, 27 solid, 52 synthetic, 53 Catalytic activity predicting, 76 Catalytic antibodies, 32 Catalytic converters, 151 Catalytic reagents, 153 Catalytic systems developing more selective, 34 Cech, Thomas, 112 Celanese Fibers “capability to promise” at, 89 Celecoxib, 109 Central Dogma, 97 Ceramics, 133-135 overcoming fragility of, 134 Challenges for the Chemical Sciences in the 21st Century, 6-7. See also Frontiers in Chemical Engineering: Research Needs and Opportunities Challenges for the future of chemistry and chemical engineering. See also Goals; Grand challenges prioritizing, 7 Charge-coupled devices (CCDs), 146 Chemical aspects of military security, 175-176 Chemical compounds rate of creation of, 18 Chemical engineering evolution as a distinct discipline, 19 formal origin of, 17n full-time graduate students in, 183 the practice of, 181 Chemical engineers involvement in product design, 29 Chemical industry public opinion of, 190 Chemical kinetic studies, 43-44 Chemical plants, 19 Chemical processes redesigning for safety and easier commercialization, 10, 193 Chemical reactor modeling, 29 Chemical sciences current status of, 1 defined, 2 involving creation as well as discovery, 17 subdisciplines of, 16-17 unlocking the world’s mysteries, 21 Chemical supply chain, 74 Chemical terrorism, 5 Chemical theory and computer modeling, 4, 71-94 in integration of the chemical supply chain, 91 in process control, 91 process systems engineering, 90-92 process systems engineering in process and product design, 91 in R&D and process operations, 91 Chemical transformations of matter, 2-3, 41-54 Chemical vapor deposition (CVD), 136 Chemically functional membranes, 38-39 Chemistry. See also Analytical chemistry; Applied chemistry; Atmospheric and environmental chemistry; Biochemical chemistry; Combinatorial chemistry; Computational chemistry; Green chemistry; Inorganic chemistry; Medicinal chemistry; Organic chemistry; Physical chemistry; Synthetic chemistry; Theoretical chemistry of aging, 121 full-time graduate students in, 183 interface with biology and medicine, 4, 95-122 of memory, 121 in motion, 44-47 the practice of, 181 promoting awareness of its contributions to society, 10, 193-194

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Chemistry: Opportunities and Needs, 1, 11 Chemistry Today and Tomorrow: The Central, Useful, and Creative Science, 15 Chemists and chemical engineers in atmospheric and environmental chemistry, 14 in chemical and physical transformations of matter, 41 in chemical theory and computer modeling, 71 in energy, 160-161 interfacing with biology and medicine, 95-96 isolating, identifying, imaging, and measuring substances and structures, 55 in materials by design, 123 in national and personal security, 171 synthesis and manufacturing, 22-23 training, 181-184 Chess analogy, 24 Chinese hamster ovary (CHO) cell transformations, 104-105 Chirality, 32, 43, 99 Chlorofluorocarbons (CFCs), 150, 152, 154, 157 Cholesterol-reducing drugs, 53 Chromatography, 64. See also Gas chromatography; High-performance liquid chromatography Chromium oxidants eliminating, 26 Clausius, R.J., 49 Clinical analysis, 56 Coal gasification, 162 Colloids, 50, 135 quantum box behavior of, 137 Combinatorial chemistry, 31 Commercialization redesigning chemical processes for easier, 10, 193 Commodity products producing large-volumes of, 19 Complementary metal oxide semiconductor (CMOS) transistors nonleaking, 72 Composite materials, 141 Computational algorithms, 61 Computational chemistry efficiency in, 40, 61 research opportunities in, 14, 98 Computational steering, 93 Conducting molecules, 140 Controlled delivery of therapeutics, 117-118 Corey, Elias J., 28 Council for Chemical Research, 187 COX-2 selectivity, 110 CPU cycles, 145 speed, 72 Cram, Donald J., 32 Creativity, 28 Critical pathways turning off and on, 116 Critical points phenomena near, 49 Critical Technologies: The Role of Chemistry and Chemical Engineering, 6, 12-14 Crutzen, Paul, 152 Crystal engineering, 133-135 Crystallography neutron, 61 X-ray, 60 Crystals liquid, 127 ribosome, 112 Curl, Robert F., Jr., 134 Current state of progress in atmospheric and environmental chemistry, 149-155 in chemical and physical transformations of matter, 42-52 in chemical theory and computer modeling, 81-89 in creating materials by design, 126-138 in interfacing with biology and medicine, 105-111 in isolating, identifying, imaging, and measuring substances and structures, 57-68 in national and personal security, 172-173 in providing energy for the future, 162-169 in synthesizing, manufacturing and exploiting new substances and new transformations, 25-29 Cyclooxygenase (COX) enzymes, 108 D Dangerous substances and organisms detecting and identifying, 8, 56, 174-178, 191-192 DDT, 152, 154

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Dendrimers, 139 Density-functional theory (DFT) calculations, 82 improving, 89 Department of Agriculture (DOA), 188 Department of Defense (DOD), 188 Department of Energy (DOE), 188 Design of new materials, 4-5, 123-147 Designing the Molecular World: Chemistry at the Frontier, 15 Detection technologies, 174 Deuterium replacing hydrogen atoms by, 43 Diesenhofer, Johann, 119 Differential algebraic equations (DAEs), 87 Diffraction techniques, 60-62 Dill, Ken, 80-81 Disjunctive programming generalized, 85 Displacement reactions, 25 DNA molecular structure of, 4 Docking status, 45 Doppler shift, 60 Draper Prize, 48, 118 Dynamic simulation, 86 Dynamics. See Brownian dynamics; Molecular dynamics; Stokesian dynamics; Thermodynamics E Earth understanding its complex chemistry to maintain its livability, 9, 193 Earth systems engineering, 149 Eastman Chemical, 35 Ebola virus, 115 Eco-technology green materials and, 142-143 Ecosystems importance of maintaining, 97 Edison, Thomas, 12-13 Educators’ role, 184 Electric fields external, 51 Electro- and magneto-rheological (ER/MR) fluids, 144 Electrochemical cells, 166-167 Electrodes chemically modified, 67 Electrolytes polymer, 125 Electron beam writing, 137 Electron diffraction, 61 Electron microscopy, 118 Electron spin resonance (ESR) spectroscopy, 57 Electron tunneling, 136 Electronic commerce, 33 Electronic materials, 130-133 Electronic spectroscopies, 59-60 Electrophoresis, 64. See also Capillary electrophoresis (CE) Electrorheology, 78 Electrospray ionization (ESI), 62, 66 Elimination reactions, 25 Emission techniques, 57. See also individual techniques Empirical invention, 12 Energy for the future, 5, 160-170 developing unlimited and inexpensive, 9-10, 193 distributing, 169 electrochemical cells, 166-167 fuel cells, 167-168 generating, 162-163 reducing need for, 84 storage batteries, 168-169 Energy transfer understanding and predicting, 90 Environment. See Atmospheric and environmental chemistry Environmental Protection Agency (EPA), 188 Enzyme membrane reactor, 39 Enzyme-substrate complex, 31-32 Enzymes artificial, 53 properties of, 53 Equations multiparameter, 49 of state, 49 Ernst, Richard, 58 Erythropoietin, 102 European Chemical Industry Council, 190 Evans aldol reaction, 99 Excited states, 76 energy of particles used for, 57 laser energy used for, 48, 64 transformations of, 53 Execution speed single-threaded, 92

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Explosives. See also Nuclear weapons detecting in airplane baggage, 56 in military security, 176-177 Extent of reaction, 68 F Face-centered-cubic crystals, 51 Fast Fourier-transform techniques, 61 Federal funding for research in science and engineering, 20-21, 187-188 Femtosecond time scale, 3, 77 spectroscopy in, 52 Fenn, John B., 62 Field flow fractionation, 64 Fischer, Emil, 3 Fisher, Ernest O., 28 Floppy molecules, 57 Flow processes, 50 synthesizing, 84 Fluid mechanics, 77-78 Fluids. See also Microfluidics electro- and magneto-rheological, 144 structured, 51 Fluorescence laser-induced, 64 Fluorescence resonance energy transfer (FRET), 44, 146 Folding polypeptide, 76 protein, 90, 94 Food and Drug Administration (FDA), 104 Fossil fuels alternatives to, 163-165 combustion of, 34, 151 Fractionation field flow, 64 Free electron lasers research opportunities in, 14 Frontiers in Chemical Engineering: Research Needs and Opportunities, 1, 11-12 Fuel cells, 167-168 Fuel efficiency, 151 Fukui, Kenichi, 48 Fullerenes, 134 Future challenges and opportunities in atmospheric and environmental chemistry, 155-159 in chemical and physical transformations of matter, 52-54 in chemical theory and computer modeling, 89-94 in creating materials by design, 138-146 in interfacing with biology and medicine, 111-121 in isolating, identifying, imaging, and measuring substances and structures, 68-70 in national and personal security, 174-178 in providing energy for the future, 169-170 in synthesizing, manufacturing and exploiting new substances and new transformations, 29-40 G Gamma emissions, 60 Gas chromatography (GC), 65 Gas chromatography/mass spectrometry (GC/MS), 65 Gasification, 34 of coal, 162 Gasoline Mobil process for converting methanol to, 52 production of, 48-49 Gastropathy NSAID, 108 Gene manipulation, 53 Gene therapy, 96 Genentech, Inc., 104 Genetic engineering, 163 Genetic predispositions to disease, 120 Genetic screening, 115 Genomic sequence, 97-99 Genomics, 115 Geometric requirements of enzymes, 43 Giant magnetoresistance (GMR) effect, 72 materials demonstrating, 144 Gibbs, J. Willard, 49 Gilbert, W., 119 Glassy polymers, 126 Global optimization, 85 Globalization of the chemical enterprise, 33 “Glycomics,” 101 Glycosylation, 122 Goals achieving, 5-6, 180-194 in atmospheric and environmental chemistry, 149

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering in chemical and physical transformations of matter, 41-42 in chemical theory and computer modeling, 75-81 in creating materials by design, 124-126 in interfacing with biology and medicine, 96-105 in isolating, identifying, imaging, and measuring substances and structures, 55-57 in national and personal security, 172 in providing energy for the future, 161 in synthesizing, manufacturing and exploiting new substances and new transformations, 23-25 Government role, 186-189 Grand challenges, 8-10, 190-194 attracting the brightest students into the chemical sciences, 10, 194 designing and developing self-optimizing chemical systems, 10, 193 designing and producing new materials and devices with predictable properties, 8-9, 192 detecting and identifying dangerous substances and organisms, 8, 191-192 developing medicines and therapies that can cure untreatable diseases, 9, 192 developing new materials and measurement devices, 8, 191-192 developing self-assembly to synthesize and manufacture complex systems and materials, 9, 192-193 developing unlimited and inexpensive energy, 9-10, 193 learning to synthesize and manufacture new substances, 8, 191 promoting awareness of chemistry’s contributions to society, 10, 193-194 protecting citizens against terrorism, 8, 191-192 redesigning chemical processes for safety and easier commercialization, 10, 193 understanding and controlling how molecules react, 8, 192 understanding the chemistry of living systems in detail, 9, 192 understanding the earth’s complex chemistry to maintain its livability, 9, 193 Granular media, 78 Green chemistry, 34, 152-153 Green materials and eco-technology, 142-143 H Hadju, J., 61-62 Haensel, Vladimir, 48 Handedness, 43-44 Hauptmann, Herbert, 62 Hazard reduction, 34 Heavy metals soil contamination from, 154 Heeger, Alan J., 164 Herbicides, 152 Herschbach, Dudley, 48 Hierarchical computations for conceptual design, 92 High-field nuclear magnetic resonance (NMR) spectroscopy, 66 High-performance liquid chromatography (HPLC), 65 High-throughput analysis, 31, 70 High-volumetric productivity, 37 Higher order structures, 139 Highly complex molecules synthesis of, 25 Hoffmann, Roald, 48 Huber, Robert, 119 Human-design bioreactors, 105 Human genome sequencing, 4, 48, 119-120 Human Genome Project, 65, 67, 69, 113-114, 119 Human immunodeficiency virus (HIV-1), 98-100, 115 protease inhibitors, 100 replication cycle, 99 Hybrid materials, 141 Hydroelectric dams, 165 Hydrogen as a fuel, 166-167, 170 Hypothesis-driven science and technology, 68 I Image analysis, 144 Imaging substances and structures, 3-4, 55-70

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology, The, 14 Inflammatory conditions, 101 Influenza, 115 Information-driven science and technology, 68 Information-modeling tools, 92 Information technology advances in, 87 Infrared spectroscopy, 59 Inorganic chemistry, 17 of metallic elements, 31 Insecticides, 157 Instrumentation chemical, 3 miniaturized, 67 “smart,” 68 Integrated process/product design/optimization (IPPDO) applications, 93-94 Integration of the chemical supply chain, 91 of scientific fields, 20 Intellectual property rights, 20 Interfaces between phases, 125 Intermolecular interactions harnessing, 127 Internet advances in, 87-88, 92 Interparticle forces, 51 Interstellar gas clouds, 59 Inventions predictability of, 15 Ion cyclotron resonance mass spectrometry (ICR-MS), 62 Ion mobility spectrometry (IMS), 65 Iron Age, 126 Iron ore smelting, 162 Isolating substances and structures, 3-4, 55-70 Isotope effects, 43 J Jacobsen epoxidation, 99 K Karle, Jerome, 62 Ketone groups incorporating into polyethylene, 143 Kidneys artificial, 102 Kinetics. See also Chemical kinetic studies; Pharmacokinetic models; Reaction rates and reaction engineering, 17 Knowles, William S., 32 Kohn, Walter, 81-82 Kroto, Harold W., 134 L Laboratory reactions v. manufacturing, 26-27 Land mines detecting, 56, 174 Langer, Robert, 117-118 Langmuir, Irving, 12 Large-scale differential-algebraic models, 91 Large-scale production of proteins from recombinant DNA using suspensions of animal cells, 103-105 Lasers. See also X-ray laser sources used for excitation, 48, 64 Law enforcement, 173 Layered materials and surface modification, 135-136 Lee, Yuan, 48 Lehn, Jean-Marie, 32 Length scales spanning, 78-81 Leukotriene modifiers, 106-107 Libraries of catalysts, 33 screening rapidly, 31 Light scattering, 50 Liquid crystals, 127, 135 Living polymerizations, 139 Living systems understanding their chemistry in detail, 9, 96-98, 192 M MacDiarmid, Alan G., 164 Macromolecular assemblies, 119 Macromolecular therapeutics, 117 Macromolecules, 65-66 Mad cow disease, 114 Made to Measure: New Materials for the 21st Century, 15

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Magnetic fields external, 51 Magnetic levitation, 131 Magnetic materials, 130-133 Magnetic nanostructures dispersed, 130 Magneto-optical spin control, 132 Magnetorheology, 78 Man-machine hybrids, 138 Manufacturing, 33-36 biomimetic synthesis, 31-32 catalysis, 30-31 combinatorial chemistry, 31 creating and exploiting new substances and new transformations, 2, 8, 22-4 development of new synthetic methodology, 30 emerging platforms for process intensification and miniaturization, 36-40 new substances, criteria required of, 24 self-assembly, 32-33 Manufacturing reactions v. laboratory, 26-27 Marcus, Rudolf, 48 Mass Spectrometry (MS), 62, 66 Materials by design, 4-5, 123-147 adaptive and responsive materials, 144-145 adding biocompatible surface layers to, 135 analysis and simulation, 143-144 anisotropic strength of, 127 ceramics, carbon structures, and crystal engineering, 133-135 composite and hybrid materials, 141 electronic, optoelectronic, photonic, magnetic, and superconducting materials, 130-133 green materials and eco-technology, 142-143 higher order structures, 139 layered materials and surface modification, 135-136 molecular electronic materials, 140 nanomaterials, 136-138 semiconductor processing, 140 surface modification and interfaces with biology and electronics, 141-142 synthetic polymers and self-assembly, 126-130 templating, 139 tools, resources, and infrastructures, 145-146 Mathematical modeling and analysis, 19 Matrix assisted laser ionization-desorption (MALDI), 62, 66 Measurement devices for substances and structures, 3-4, 55-70 developing, 8, 191-192 with predictable properties, 8-9, 192 Measurement science, 63-68 macromolecules and biomacromolecules, 65-66 process analysis, 68 sample complexity, 64-65 sensitivity, 63-64 small dimensions, 66-67 throughput of analytical information, 67 Media. See also News media granular, 78 Medicinal chemistry, 4, 95-122 developing cures for untreatable diseases, 9, 192 synergy with biology, 30 Memory chemistry of, 121 Mercury pollution, 158 Merrifield, Robert Bruce, 29 Metabolic engineering, 103, 122 Metabolic processes need to balance, 121 Metal armor replacing, 174 Metal-based catalysts, 29, 125 Metal hydrides, 167 Metallocenes, 28 Metalloprotein catalysis, 118 Metastable states, 142 Methane, 150-151 converting to methanol, 31 Methanol converting methane to, 31 as a fuel, 168 Mobil process for converting to gasoline, 52 Methyl acetate columns, 35, 37 Methyl tertiary-butyl ether (MTBE), 152 Micelles, 139 Michel, Hartmut, 119 Micro heat exchangers, 38 Microchannel architecture, 37-38 Microcontact printing, 129 Microelectromechanical systems (MEMS), 128 analytical instrumentation using, 146 Microelectronics, 136

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Microfabrication on silicon, 122 Microfluidics, 51 Microphase separation, 51 Military security, 172-177 biological, 174-175 chemical, 175-176 explosives, 176-177 nuclear and radiological, 176 Miniaturized instrumentation, 67. See also Process intensification and miniaturization Minorities attracting to chemistry, 5, 183 Mobil process for converting methanol to gasoline, 52 Model predictive control (MPC), 87 Modeling, 85-89 of molecules, 83 of self-assembly, 144 and simulation, 77 Molecular calculations, 144 Molecular complexes, 32 Molecular dynamics, 77 multi-dimensional techniques in, 58 Molecular electronic materials, 140 Molecular frontier, 7, 21, 183 Molecular-level construction of structures, 124 Molecular mechanics, 76-77 Molecular medicine, 116 Molecular recognition, 116 Molecular signaling “tuning,” 111 Molecules. See also Biomacromolecules; Intermolecular interactions; Macromolecules; Single-molecule spectroscopy; Supramolecular assemblies addressable, 140 amphiphilic, 130 conducting, 140 floppy, 57 interesting topography of, 25 modeling, 83 observing individual, 3 switchable, 140 synthesis of highly complex, 25 three-dimensional architecture of, 57 understanding and controlling reactions of, 8, 192 volatilizing, 62 Molina, Mario, 152 Monte Carlo methods, 77-78 Moore’s law, 72 Mössbauer spectroscopy, 60 Muller, Karl A., 28 Müller, Paul, 152 Multi-dimensional techniques in molecular dynamics, 58 Multimolecular photosynthetic reaction center, 119 Multiple instruction, multiple data (MIMD) computer architecture, 72 coordination of, 92 Multistep synthesis, 24 of ATP, 48 Mutants selection of, 33 N Nano-particles, 51 Nanocomposite materials organized, 141 Nanoimprint lithography, 137 Nanolithography, 51 Nanomaterials, 136-138 Nanopores membranes containing, 138 Nanoscience and nanotechnology, 32 synthetic v. natural, 125 Nanotubes, 136-137, 139 National Academy of Engineering, 147 Draper Prize, 48, 118 National Institutes of Health (NIH), 187 National Research Council (NRC), 176 Board on Chemical Sciences and Technology (BCST), 1, 6, 13, 14 Chemical Sciences Roundtable, 14 National Science Foundation (NSF), 188 National security, 5, 63, 171-179 Natta, Giulio, 28 Nature as a chemist extending synthetically, 23 highly innovative, 97 Near-critical transition phenomenon, 50 Negative ions photodetachment of, 59 Nematodes, 100 Neurodegenerative diseases, 115 Neurotransmitters single-vesicle release of, 67

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Neutron crystallography, 61 New materials, 8, 22-40 designing, 4-5, 123-147 developing, 8, 191-192 learning to synthesize and manufacture, 8, 191 with predictable properties, 8-9, 192 New transformations, 8, 22-40 News media, 184-185 Nitrogenase, 118 Nobel prizes in chemistry, 3, 25, 28-29, 32, 42, 48-49, 58, 62, 81, 112, 119, 134, 152, 164 Nonbiological polymers time scales within, 81 Nonprotein enzyme mimics, 32 Nonsteroidal anti-inflammatory drugs (NSAIDs), 108 Noyori, Ryoji, 32 Nuclear energy, 164-165 Nuclear magnetic resonance (NMR) instruments, 46, 57-58, 98, 118, 184 pulsed, 59 Nuclear structure spectroscopies, 60 Nuclear weapons and military security, 165, 173, 176 Nucleotide sequences, 112 Nuzzo, Ralph G., 135 O Odor detection, 57, 65 Olah, George A., 42 Oligomeric materials tailoring, 140 Oligonucleotide synthesis, 119 Opportunities in Chemistry, 1, 11 Optical fibers, 130 Optical properties switchable, 127 Optimization, 85-89 advanced discrete-continuous, 91 global, 85 nonlinear algorithms for, 87 Optoelectronic materials, 130-133 Organelles, 65 Organic chemistry, 17 Organisms detecting and identifying dangerous, 8, 191-192 Organometallic reagents, 52 Organs developing semisynthetic, 96, 121 Oxidation partial, 34 performing safely, 26 Oxidation-reduction reactions, 166 Ozone layer depletion of, 150 P Paclitaxel, 102 synthesizing, 26 Paints water-based, 127 Palladium catalysis by, 27 Parallelizable tasks, 92-93 Particles used for excitation, 57 Pasteur, Louis, 12-13 Pedersen, Charles J., 32 Penicillin large-scale production of, 102 synthesizing, 24 Personal security, 173, 177-178 Pharmaceutical products analytical characterization critical in, 56 controlled release of, 102 Pharmacia-Upjohn, 89 Pharmacokinetic models, 102 Phase transition phenomenon, 49-50 Phases interfaces between, 125 Photodetachment of negative ions, 59 Photodissociation, 46 Photoexcitation, 52 Photoionization, 59 Photolithography, 128-129, 136 using UV wavelengths, 138 Photonic materials, 130-133 Photosynthetic reaction center multimolecular, 119 Photosynthetic systems, 27, 150, 163 Photovoltaics, 164 Physical chemistry, 17, 29 Physical transformations of matter, 2-3, 41-54 Pimentel, George, 11 Pimentel report. See Opportunities in Chemistry Pioglitazone, 120

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Plastics manufacturing, 49 Platforms for process intensification and miniaturization, 36-40 enzyme membrane reactor, 39 methyl acetate columns, 35, 37 micro heat exchangers, 38 silicon chip, 38 Platinum catalysis by, 27 reforming, 49 Plutonium weapons-grade, 173 Polanyi, John, 48 Poly(dimethyl siloxane) (PDMS), 128-129 Polydispersity, 146 Polyethylene incorporating ketone groups into, 143 Polyketide antibiotics, 103 Polymer blends, 50 molecule alignment within, 50 Polymer electrolytes, 125 Polymerase chain reaction (PCR) techniques, 114, 119 Polymeric materials, 19. See also Biopolymers; Block copolymers electrically conductive, 164 glassy, 126 research opportunities in, 14 rubbery, 126 synthesizing, 29, 49, 65 Polymerizations living, 139 Polypeptides calculating folding of, 76 synthesizing, 29 Polysaccharides chemistry of, 100-101 Pople, John, 81-82 Post-genomic therapies, 120-121 Pioglitazone, 120 Rosiglitazone, 120 Potential energy curves, 47 Powder diffraction, 60 Precession inducing, 131 Predictability of catalytic activity, 76 designing and producing new materials and devices with, 8-9, 76, 192 of energy transfers, 90 of inventions, 15 Prion diseases, 114 Private foundations, 186-189 Process analysis, 68. See also Chemical processes; Flow processes; Transport processes Process control, 91 Process engineering technologies for manufacturing, 35 Process intensification and miniaturization emerging platforms for, 36-40 enzyme membrane reactor, 39 methyl acetate columns, 35, 37 micro heat exchangers, 38 silicon chip, 38 Process simulation revolution in, 86-87 Process synthesis, 84-85 Process systems engineering, 17, 83-92 increasing profitability of, 88-89 modeling and optimization, 85-89 in process and product design, 91 Processing plants zero-effluent, 143 Productivity. See High-volumetric productivity Profitability of the chemical industry supply-chain management increasing, 88-89 Promises to customers capability to make, 89 Prosperity, 180 Prostaglandin synthesis, 109 Prostate screening antigen (PSA) test, 114 Protection of citizens against terrorism, 8, 191-192 of health and the environment, 34 Protein structure predicting, 76 Proteins crystallizing, 61 folding of, 90, 94 synthesizing, 29, 112 Proteomics, 114-115 Pulsed NMR spectroscopy, 59 Pure science, 12 Q Quadrant model of scientific research, 12-13, 20 Quantized capacitive charging, 138 Quantum bits, 131 Quantum box behavior of colloids, 137

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Quantum computation, 75, 131-133 magneto-optical spin control, 132 Quantum corrals, 66 Quantum dots CdSe, 51 Quantum mechanics, 75-76 Quantum wells, 133 R Radiological aspects of military security, 176 Rain forests importance of maintaining, 97 Raman spectroscopy, 59, 66 Rate. See Reaction rates R&D and process operations, 91 Reaction cascades, 53 Reaction engineering kinetics and, 17 Reaction pathways, 42 Reaction products relative proportions of, 56 Reaction rates effects of, 43 increasing, 142 predicting, 76 Reactions displacement, 25 elimination, 25 excited state, 76 extent of, 68 manufacturing v. laboratory, 26-27 oxidation-reduction, 166 putting laser energy into, 48 in a vacuum, 48 Reactive distillation, 36 Reagents organometallic, 52 Redesign of chemical processes for safety and easier commercialization, 10, 193 Research. See also R&D; Scientific research synthetic, 56 Research Teams and Partnerships: Trends in the Chemical Sciences, 14 Responsible Care, 151, 159, 189 Responsive materials, 144-145 Rheology, 50 Ribonuclease cleavage of RNA by, 48 Ribosomes, 112-113 Ribozyme molecules, 45 Tetrahymena Group I, 44 RNA cleavage by ribonuclease, 48 Robots military, 174 Rofecoxib, 109 Rosiglitazone, 120 Rotational spectroscopies, 59 Rowland, F. Sherwood, 152 Royal Society of Chemistry (Great Britain), 14 Rubbery polymers, 126 S Safety redesigning chemical processes for, 10, 193 Sample complexity, 64-65 Samuelsson, Bengt, 106-107 Sandwich compounds, 28 Sanger, F., 119 Scale-bridging, 78-81 Scanning probe microscopy (SPM), 137, 146 Scanning tunneling microscopy (STM), 66-67, 130, 136 School children attracting to chemistry, 6 Schrödinger wave equation, 75, 81 Science pure, 12 Scientific computing, 92-94 Scientific research fundamental, interactions with applications, 12 need for more interactions among chemists, engineers, biologists, and physicists, 126 quadrant model of, 12-13 Second-order phase transition phenomenon, 50 Secondary ion mass spectrometry (SIMS), 66 Selection vital in chemical self-assembly, 33 Selective asthma therapy, 105-107 leukotriene formation, 106 Selectivity and anti-inflammatory drugs, 108-110 Celecoxib, 109 COX-2 selectivity, 110 NSAID gastropathy, 108 prostaglandin synthesis, 109 Rofecoxib, 109

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Self-assembled monolayers (SAMs), 127, 129 interrogating, 146 thiol, 135 Self-assembly, 51 chemical, 33 modeling, 144 synthesis by, 9, 32-33, 137, 192-193 synthetic polymers and, 126-130 Self-optimizing chemical systems designing and developing, 10, 193 Semiconductor processing, 140 Semiconductors, 130 GaAs, 132 sandwiches of compound heterostructures, 133 Sensitivity, 63-64 Separation technologies hybrid, 65 novel, 35 Separations azeotropic, 84 September 11 attacks, 172 Serotonin, 110 Sharpless, K. Barry, 32 Sharpless epoxidation, 99 Shaw, George Bernard, 28 Shirakawa, Hideki, 164 Silicon chip, 38 Single-molecule spectroscopy, 64 Single-threaded execution speed, 92 Slow reacting substance of anaphylaxis (SRS-A), 105-106 Small dimensions, 66-67 Small-scale reactors, 51 Smalley, Richard E., 134 Smallpox, 174-175 “Smart” devices for diabetics, 117 for instrumentation, 68 Soft lithography, 127-129, 137, 140, 145 Solar energy, 163-164 Solid catalysts, 29 Solutions analysis of, 58 Solvents eliminating or replacing, 24-25 Solvophilic and solvophobic regions, 130 Specificity and therapy for the human brain, 110-111 Paxil, 111 Prozac, 111 Spectroscopy Auger photoelectron, 66 electron spin resonance, 57 femtosecond, 52 high-field nuclear magnetic resonance, 66 infrared, 59 Mössbauer, 60 pulsed NMR, 59 Raman, 66 single-molecule, 64 surface enhanced Raman, 66 ultraviolet photoelectron, 59 X-ray photoelectron, 58 Spin, 131 Spintronics, 133 Standard of living differential root cause of conflict, 177 States of matter. See also Excited states; Metastable states transformations between, 49 Statistical mechanics and fluid mechanics, 77-78 Stereochemical control, 107 Stereoregularity, 139 Stoichiometric reagents, 153 Stokesian dynamics, 77 Storage batteries, 168-169 Stories of the Invisible: A Guided Tour of Molecules, 15 Structure determination, 57-62. See also Protein structure diffraction techniques, 60-62 electronic spectroscopies, 59-60 isolating, identifying, imaging, and measuring, 3-4, 55-70 mass spectrometry, 62 nuclear magnetic resonance spectroscopies, 58 nuclear structure spectroscopies, 60 rotational spectroscopies, 59 vibrational spectroscopies, 59 Structured fluids, 51 Structures molecular-level construction of, 124 Strychnine synthesizing, 25-26 Students attracting into the chemical sciences, 10, 183-184, 194 Submicron-particles, 51

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Substances detecting and identifying dangerous, 8, 191-192 isolating, identifying, imaging, and measuring, 3-4, 55-70 physical properties of, 18 transformations of, 18, 23 Sulfur dioxide pollution, 152, 158 Superconducting materials, 4, 28, 130-133, 169 high-temperature, 131 Supercritical CO2 (sCO2), 156 Supercritical processing, 156-157 Supply-chain management increasing profitability of the chemical industry through computer tools, 88-89 Supramolecular assemblies, 119, 145 Surface enhanced Raman spectroscopy (SERS), 66 Surface modification and interfaces with biology and electronics, 141-142 layered materials and, 135-136 Surfaces, 29 reactions on, 52 Surfactant solutions, 50 Sustainability, 34 Switchable molecules, 140 Synchrotron radiation, 61 Synthesis of ATP, 48 biomimetic, 31-32 by catalysis, 30-31, 53 combinatorial chemistry of, 31 creating and exploiting new substances and new transformations, 2, 8, 22-40 development of new methodologies for, 30 and emerging platforms for process intensification and miniaturization, 36-40 of highly complex molecules, 25 in manufacturing, 33-36 multistep, 24, 48 oligonucleotide, 119 of proteins, 29, 112 by self-assembly, 32-33 Synthetic chemistry, 18, 29, 33 Synthetic polymers and self-assembly, 126-130 T Tanaka, Koichi, 62 Taube, Henry, 48 Taxol, 102 Technology Vision 2020, 14 Templating, 139 Terrorism protecting citizens against, 8, 165, 179, 191-192 Theoretical chemistry, 17 Theory guiding experimental work, 48, 75 Therapeutics controlled delivery of, 117-118 that can cure untreatable diseases, 9, 192 Thermal cracking of petroleum, 48-49 Thermodynamics and chemical property estimation, 17 Thiol self-assembled monolayers, 135 Three-dimensional architecture of molecules, 57 Throughput, 37. See also High-throughput analysis of analytical information, 67 Time-averaged structural information, 61 Time scales within biopolymers and nonbiological polymers, 81 in molecular simulation, 80-81 spanning, 78-81 Tissue engineering, 138 Tissue plasminogen activator (tPA), 102, 104 Tissues developing semisynthetic, 96 Topography of molecules, 25 Trace components detecting, 57 Trace-metal analysis, 63-64 Transformations. See also Synthesis by catalysis, 27 defined, 42 of excited states, 53 interaction between experiment and theory, 48 inventing new types of, 23, 28 visualizing, 47 Transport processes, 51 and separations, 17 Tricyclic drugs, 111

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Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering Tunneling. See also Scanning tunneling microscopy (STM) electron, 136 U Ultraviolet photoelectron spectroscopy (UPS), 59 Unit operations paradigm of, 19 United States doctoral scientists and engineers employed in, 186 prosperity of, 180 Universal Oil Products Co. (UOP), 48 Uranium weapons-grade, 173 UV wavelengths photolithography using, 138 V Value preservation and value growth, 85 Van’t Hoff, Jacobus, 3 Vibrational spectroscopies, 59 Virus phage packaging, 141 Vision production of, 48 Volatilization, 63 W Wald, George, 48 Walker, John E., 48 Waste products minimizing production of, 34 Water power, 165 Westheimer, Frank, 11 Westheimer report. See Chemistry: Opportunities and Needs Wilkinson, Geoffrey, 28 Wilson, Kenneth, 49 Wind energy, 165 Wireless computing, 93 Wittig, Georg, 28 Women attracting to chemistry, 5, 183 Woodward, Robert Burns, 25 Wound-healing, 142 X X-ray absorption fine structure (EXAFS) data, 60 X-ray absorption near edge structure (XANES) data, 60 X-ray crystallography, 60-62, 118 X-ray diffraction, 112 X-ray laser sources, 61 X-ray photoelectron spectroscopy (XPS), 58 Z Zeolitic materials, 52, 142 uses for, 25-27 Zero-effluent processing plants, 143 Zewail, Ahmed, 42 Ziegler, Karl, 28 Zinc-air cells, 166-167