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Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
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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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
×

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

Suggested Citation:"Index." National Research Council. 2003. Beyond the Molecular Frontier: Challenges for Chemistry and Chemical Engineering. Washington, DC: The National Academies Press. doi: 10.17226/10633.
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Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scope—into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and control—so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciences—from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry.

The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

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