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
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
Anthrax, 174-175
Anti-inflammatory drugs, 101
selectivity and, 108-110
Antibiotics
bacterial resistance to, 115
polyketide, 103
Applications
interacting with fundamental research, 12
Arachidonic acid, 108
Architecture
computer, 72
microchannel, 37-38
of molecules, three-dimensional, 57
Aromatic compounds, 23
Artificial enzymes, 53
Artificial kidneys, 102
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
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
Biosensors
implanted, 122
Birth control, 158
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
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
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
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
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
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
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
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
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
transformations of, 53
Execution speed
single-threaded, 92
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
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
Food and Drug Administration (FDA), 104
Fossil fuels
alternatives to, 163-165
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
in atmospheric and environmental chemistry, 149
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 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
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
Hypothesis-driven science and technology, 68
I
Image analysis, 144
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
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
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
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
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
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
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
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
National Academy of Engineering, 147
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
Neutron crystallography, 61
learning to synthesize and manufacture, 8, 191
with predictable properties, 8-9, 192
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
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 transformations of matter, 2-3, 41-54
Pimentel, George, 11
Pimentel report. See Opportunities in Chemistry
Pioglitazone, 120
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
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
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
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
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
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
Substances
detecting and identifying dangerous, 8, 191-192
isolating, identifying, imaging, and measuring, 3-4, 55-70
physical properties of, 18
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
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
oligonucleotide, 119
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
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
uses for, 25-27
Zero-effluent processing plants, 143
Zewail, Ahmed, 42
Ziegler, Karl, 28
Zinc-air cells, 166-167