Index
Note: ‘Page numbers followed by “f” indicate figures, “t” indicate tables’.
Atmospheric interest
Autoignition temperature (AIT), 7
Automatic pressure tracking adiabatic calorimeter (APTAC), 176
Brode’s equation, 24
Calculated adiabatic reaction temperature (CART), 156
Carcinogen, 398
CFD, See Computational fluid dynamics (CFD)
Chaos theory techniques
runaway reaction
Chemical equilibrium, 129–131
Computational fluid dynamics (CFD), 2
application, 262–267
dispersion of flammable gases
explosion modeling, 238
fire modeling, 214–215
combustion model, 216–217
fires, types, 214
fuel source, 219
geometry representation, 215
jet fires, 221–225
pool fires, 225–227
radiation model, 217–219
radiative probit function, 219–220
soot formation model, 219
turbulent model, 215–216
QRA
toxic dispersion/HVAC design
Computational model, 138
Consequence based approaches
fire consequence modeling, 72–74
Conserved scalar model, 216
Continuous process monitoring, 303
Cool flames, 132
COSMO theory, 129–130
Coupling of length scales (CLS), 407
Critical adiabatic flame temperature (CAFT), 126–127
Design Institute for Emergency Relief Systems (DIERS), 296–297
Differential algebraic equations (DAE), 290–291
Diffusion fires
Discrete transfer method, 218
Dispersion of flammable gases
combustion model, 250–251
explosion pressure characteristics, 36–37
minimum explosive concentration, 35
minimum ignition energy, 36
minimum ignition temperature, 34–35
practical considerations, 188
published CFD studies, 251–254
turbulence model, 250
Dynamic operator training simulator (DOTS), 294–295
Dynamic simulation
Eddy break-up model, 217
Equipment failure
Bayesian logic
application, 319–321
expert judgment, 317
generic data, 316–317
plant-specific data, 316–317
sources of generic data, 321
expert judgment, 311
exponential distribution, 311
failure rates without failure, 315–316
frequentist, 310–311
gamma distribution, 311–313
liquefied natural gas, risk assessment
lognormal distribution, 314–315
mean time to failure, 311
multiscale models, 327
normal distribution, 314
probabilistic models, 310
subjectivist, 310–311
Weibull distribution, 313
ERPG, 258
Explosion
Explosion energy
Explosion modeling, CFD, 238
Explosive decomposition reaction
Exponential distribution, 311
Facility siting studies
objective function, 343
problem description, 340–341
results, 344
risk-related equations, 343
weather conditions, Monte Carlo simulation of, 343–344
Fiber damage, 284
Finite element analysis (FEA)
damage detection, 283–284
thermomechanical response of structures
Fire
fire risk analysis (FRA), 19–20
diffusion fires, See Diffusion fires
premixed fires, See Premixed fires
Fire hazard analysis (FHA), 19
Fire modeling, CFD, 214–215
combustion model, 216–217
fires, types, 214
fuel source, 219
geometry representation, 215
jet fires, 221–225
pool fire, 225–227
radiation model, 217–219
radiative probit function, 219–220
soot formation model, 219
turbulent model, 215–216
FLACS, 232
Flux method, 218
Force field, 183–184
Froude number, 13
Fuel-rich core, 12
Gamma distribution, 311–313
Gas dispersion, 53–54
computational fluid dynamics, 53–54
integral models, 53
shallow layer models, 53
workbooks/correlations, 53
Gray gas assumption, 218
Hartree-Fock (HF) method, 115
Hazard and operability study (HAZOP), 292–294
Heat of formation, 155–167
Heat of reaction, 155–167
Highest occupied molecular orbital (HOMO), 116
Industrial hygiene, See Quantitative structure-activity relationship (QSAR)
Inerting
Inherently safer design (ISD)
material design, multiscale modeling approach in, 372–383
corrosion prediction, 372–378
mesoscale reactor design, 384–392
improve process safety, advantages to, 384–386
Monte Carlo methods application, 339–352
facility siting studies, See Facility siting studies
reliability engineering, 346–352
quantitative risk analysis
Interfacial damage, 284
Isentropic expansion, 24–25
Isothermal expansion, 25
Kinetic parameters prediction, 418
Lead dioxide, 414–415
Liquefied natural gas (LNG)
Lower oxygen limit (LOL), 8
Lowest unoccupied molecular orbital (LUMO), 116
Lumping various modeling, 125
Material design, 372–383
corrosion prediction, 372–378
Matrix damage, 284
MEP, See Minimum energy path (MEP)
Meshing, 275–276
Mesoscale reactor design, 384–392
improve process safety, advantages to, 384–386
MFPB, See Minimum flash point behavior (MFPB)
MIE, See Minimum ignition energy (MIE)
Minimum energy path (MEP), 169
Minimum flash point behavior (MFPB), 135–136
Minimum ignition energy (MIE), 6
Modeling and Experimental Research into Gas Explosions (MERGE), 241
Molecular dynamics–based model, 415
Molecular modeling, 407–408
atomistic simulation-based approaches, 148–149
dust explosion, 186–188
practical considerations, 188
heat of reaction/heat of formation, 155–167
challenges, 192–193
practical considerations, 131–135
correlation-based model development, 122
data set, 120–121
geometry optimization, 121
molecular descriptors, 121–122
first principle-based approaches, 169–174
fun fact, 168
macroscale modeling approaches, 168
practical considerations, 174
thermal runaway reactions, 174–185
macroscale modeling approaches, 176–179
molecular dynamics simulations, 182–185
molecular modeling approaches, 179–185
practical considerations, 185
water reactive chemicals, 188–191
Moller-Plesset fourth order (MP4), 128
Monte Carlo methods application, 339–352
facility siting studies, See Facility siting studies
reliability engineering, 346–352
Multi-CASE program, 404
Multilinear regression (MLR), 138–139
Multiphase chemical reactions, 149
corrosion, 333–336
material design, 372–383
corrosion prediction, 372–378
material failure
energy density, 329–330
Multivariate statistical analyses
Mutation, 398
challenges, 192–193
Nudge elastic band (NEB), 191
Occupational Safety and Health Administration (OSHA), 398
Operator training simulator (OTS), 294–295
OTS, See Operator training simulator (OTS)
Polydimethylsiloxane (PDMS), 183
Polymethyl methacrylate (PMMA), 184
POLYRATE, 172
Pool fire, 225–227
Premixed fires, flash fires, 19
Principal component analysis (PCA), 304
Probabilistic risk assessment (PRA)
failure modes and effects analysis (FMEA), 69–70
Process safety, 2
challenges and future, 82–103
challenges and opportunities, 92–102
communication, lack of, 102
consequence-based approaches, deficiencies in, 93–94
explosion consequence modeling, 94
HAZOP approach, 96
leading indicators, importance to, 101–102
probability-based approaches, disadvantages of, 93
protection analysis, layer of, 95–96
qualitative and semiquantitative techniques, disadvantages of, 95–96
explosion energy, See Explosion energy
types, See Explosion, types
fire, 5–20
fire risk analysis (FRA), 19–20
gases and vapors, flammability limits of, 7–9
ignition phenomena, 6–7
types, 9–19
present approach to, 60–82
consequence based approaches, 72–74
probabilistic risk assessment (PRA), See Probabilistic risk assessment (PRA)
qualitative and semi-quantitative approaches, 74–82
quantitative risk analysis (QRA), 63
risk and hazard, 60–62
risk assessment, methodology in, See Risk assessment, methodology in
scalability, 64
toxic effects, 41–59
concentration fluctuations, 54
gas dispersion, See Gas dispersion
particle classification, 42–43
risk assessment, 46–47
toxicity assessment, See Toxicity assessment
toxic substances, 44–45
QRA, See Quantitative risk analysis (QRA)
correlation-based model development, 122
data set, 120–121
geometry optimization, 121
molecular descriptors, 121–122
Qualitative/semi-quantitative approaches, 74–82
Bhopal disaster, 86–87
checklist, 82
Chernobyl Nuclear Power Plant, 87–88
current regulations, 84–85
Flixborough disaster, 86
Fukushima disaster, 90
Naples disaster, 87
Piper Alpha disaster, 88
Seveso disaster, 86
St. Herblain disaster, 88
Texas city disaster, 89
Warffum disaster, 89
what-if analysis, 80
Quantitative risk analysis (QRA)
case studies, 400–404
acute toxicity (LC50), 400–401
correlation-based model development, 122
data set, 120–121
geometry optimization, 121
industrial hygiene, 397–400
molecular descriptors, 121–122
correlation-based model development, 122
data set, 120–121
geometry optimization, 121
data preprocessing, 380
molecular descriptors, 380
multivariate analysis, 380–381
statistical evaluation, 381
molecular descriptors, 121–122
Radiant heating, 15
Reaction heat, 418
first principle-based approaches, 169–174
fun fact, 168
macroscale modeling approaches, 168
practical considerations, 174
Reactive chemicals, 150
Reactive empirical bond-order (REBO), 182
Reactive molecular dynamic (RMD), 182
Reactive system screening tool (RSST), 176
ReaxFF, 182–183
Regional modeling system for aerosol and deposition (REMSAD), 144
Reliability engineering, 346–352
Reynolds-averaged Navier–Stokes (RANS) equations, 234
Reynolds number, 9–10
Risk assessment
methodology in
barrier identification, 62
barrier performance analysis, 62–63
exposure assessment, 63
hazards identification, 62
nodes in, 63
risk characterization, 63
teams and information required for, 63
quantitative risk assessment (QRA), 63
scalability, 64
RSST, See Reactive system screening tool (RSST)
Soot-band emission assumption, 218
Specific target organ toxicity-repeated exposure (STOT-RE), 400
Specific target organ toxicity-single exposure (STOT-SE), 400
Strouhal number, 14
Superheating energy (SE), 31
TES, See Total erythema score (TES)
Thermal runaway reactions, 174–185
macroscale modeling approaches, 176–179
molecular dynamics simulations, 182–185
molecular modeling approaches, 179–185
practical considerations, 185
Topochemical indices (TCIs), 400
Topostructural indices (TSIs), 400
Total erythema score (TES), 400
Toxic effects
Toxicity assessment, 45–46
Transition state theory (TST), 170–171
TST, See Transition state theory (TST)
Upper oxygen limit (UOL), 8
Vapor cloud explosion, 238
combustion model, 240–241
geometry representation, 238–240
published validation studies, 241–242
turbulence model, 240
Variational transition state theory (VTST), 418
Water reactive chemicals, 188–191
approaches, 189
challenges, 189–190
first principle calculations, 190–191
multiscale modeling techniques, 190–191
Weibull distribution, 313
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