Index for Parts 1 and 2

457

Index for Parts 1 and 2

A additivity, atom and group volumes: 1:185-188 ADN: see ammonium dinitramide aluminum combustion" 1" 259-261 ammonium dinitramide (ADN): combustion: 1" 398,399 2" 374 decomposition: 1: 29,30,33, 394-396,398,399,401,402 general: 1:23,28,29,389-403 simulations: 1:164,165 ammonium nitrate (AN)" decomposition: 1" 30,32 general: 1: 6,23,27,28,393,394, 398-400 simulations: 1" 164,165 ammonium perchlorate (AP): combustion: 2" 290,297,374,375, 379-437 decomposition- 1" 29 2" 374, 375,379-437 general: 1: 23,28,29,342,390, 398-400 2:127,131,297, 374-437 potential energy surface: 2:375-377,379-437 AN: see ammonium nitrate AP: see ammonium perchlorate

B band gap: see band structure band structure: general: 1:173,174,327-339 2:72-77,80,86,87,146

and initiation: 2" 72,73 boron combustion" 1" 259-261 burning rate, combustion: 2: 250-258,273-285, 299-347,360,363-368 C Chapman-Jouguet pressure: see detonation pressure Chapman-Jouguet state: 1:168,169 2:136,137,193,194,198,220,221 CL-20 (HNIW): decomposition: 1" 19 general: 1:16,18,19,22,152,398 2:6,34,36 simulation: 1" 153-159 combustion: aluminum: 1" 259-261 ammonium dinitramide (ADN): 1:398,399 2 : 3 7 4 ammonium perchlorate (AP): 2:290,374,375,379-437 boron: 1:259-261 buming rate: 2: 250-258, 273-285,299-347,360,363-368 flame structure: 2:226,228,239, 249-258,273-285 foam layer: 2:299-347 GAP: 2:297-306,332-347 HMX: 2: 267-272,285-288,290, 297-306,317-319,332-340,344, 356-369,374 ignition: 2:297-347 nitrate esters: 2:259-269,285,286

458 RDX: 2:297-332,340-347,374 reaction zone: condensed phase: 2: 227-234,243-258, 273-285,299-347, 353-369 gas phase: 2: 227,228, 234-258,273-285,299-347, 356-369 multi-phase" 1" 126 2:299-347 simulation: 2" 227,249-288, 297-347,351,356-369 steady: 2: 227,249-273,298-347, 352,353,356-369 surface: 2: 227-290,299-347, 351,353-369 unsteady (quasi-steady)" 2:273-288,352,353,362-369 wave: 2 : 2 2 6 compression effects: 1: 147-150,155, 169,170,173,174,307-316 2: 73, 77-87,102,105,106,118,128, 139-142,147-153 crystal and molecular packing: 1: 150-161,164,165,188-211, 216-226,302,303 crystal plastic deformation: 2:47,101-121,133 crystal surface distortion" 2" 101-121 crystal volume, effective: 1" 186-188 D

DADNE: see FOX-7 DATB: decomposition: 2" 26 general: 2:30,40,41 decomposition: ammonium dinitramide (ADN):

1: 29,30,33,394-396,398,399, 401,402 ammonium nitrate (AN): 1" 32 ammonium perchlorate (AP): 1 : 2 9 2:374,375,379-437 CL-20: 1:19 DATB: 2:26 difluoramines: 1" 26,27 dimethylnitramine (DMNA): 1:140-142 EDNA: 2:45 FOX-7 (DADNE): 1: 56-60, 91-106 GAP: 2:297-306,332-347 general: 1: 13,30-34,62-83,131, 132 2: 5-18,25-27,35-48, 53-69,143,144,228-234,374,375 table: 1:13 hexanitrostilbene" 1" 72,73 HMX: 1: 16-19,32,53-60,82,83, 93,94,139,140 2: 7,45,87-97, 297-306,317-319,332-340 methylene nitramine" 1" 144-146 2:53,64-69 nitrate esters: 1" 8-10 2:259-269,285,286 nitro/aci-tautomerism: 1" 61-83 2:35,36 nitroguanidine (NQ): 1:25,56-60 nitromethane(NM): 1: 14,15, 64-69,142-144 NTO: 1:21,24,25,32-34,78-81 PETN: 1:8-10,30 picric acid (PA): 1" 11-14,72,73 polynitrogen systems: 1: 409-413, 422-433,441-452 RDX: 1:16-19,30,32,51-60, 81-83,131-139 2: 26,45,46, 54,55,69,91,297-332,340-347, 374

459 TACOT: 1 : 7 2 TATB: 1:11-14,72,73 2: 7, 10-12,26 Tetryl: 1:11-14,72,73 TNAZ: 1:20,21,32,33 TNT: 1:11-14,30,32,33,72~73, 75 2:7,9,10,26,40,42 1,3,5-trinitrobenzene (TNB): 2:40 defects, lattice: see lattice defects deflagration: 2:139,140 deformation, crystal: 2: 47,101- 121,133 deformation density: 1" 215, 225-230,241,242,246 density: 1" 150,161-163,185-188,393 table: 1:22,23,27,29,209,210 detonation: and initiation: 1" 1,77,127, 168-172,341 2: 1,5-12, 25-27,35,36,40,45-48,53-72, 119,120,125,135-181 and initiation, simulation: 1:146-150,171-173 2: 161-163,168-175,180,181, 209,210 detonation energy: see energy release detonation pressure: 1" 27,93,185 2:135-141,147 table: 1 : 2 7 detonation velocity: 1:22,23,93,185 2:10,27-32,40,41,43,119,120, 135-141,176 table: 1:22,23 2:28-32 2,4-diamino- 1,3,5-trinitrobenzene- see DATB difluoramines: decomposition: 1" 26,27 general: 1: 26,27,199,208,209, 260-270

dimethylnitramine (DMNA): decomposition: 1" 140-142 general: 1:262,282,283,289-292 simulation: 1: 140-142,163,164, 289-292 dinitramides: 1: 23,28-30,33,164,165, 228,229,240-243,389-403 2:374 dinitraminic acid: 1:262,389-397 direction-dependence, initiation and shock propagation: 1" 147,148 2:77,81,131,141,149,167 dissipation of energy: 2:7,8,11,12, 103,109-121 DMNA: see dimethylnitramine E

EDNA: decomposition: 2 : 4 5 general: 1 : 2 3 2 : 3 3 effective crystal volume" 1" 186-188 electronic deformation density: 1:215,225-230,241,242,246 electronic density: 1" 215-243 2:12 electronic excitation: 1" 169,173,174, 327-339,435-437 2: 10,73,74, 80,86,143-148 electrostatic potential: 1: 215,235, 236,249,258,259 2 : 1 2 - 1 8 energy density" 1" 236-241 2:115-118 energy dissipation: 2" 7,8,11,12,103, 109-121 energy release: 1: 1,2,6,58,59,62, 166-173,247,260,261,265-270,405, 406,415-417,422-424 2: 1,2,5,7, 8,11,12,53-69,127,135,136,151, 176-179,193,229,249,250,278-285,

460 301-347 table: 1:59,265-270,416 2:248,249 enthalpy of formation: see heat of formation enthalpy of sublimation: see heat of sublimation enthalpy of vaporization: see heat of vaporization equations of state: 2: 194-197, 200-210,221 ethylene dinitramine: see EDNA explosives: primary: 1:341 2 : 1 2 7 secondary: 1:341,342 2 : 1 2 7

flame structure: 2: 226,228,239, 249-258,273-285,353,360 foam layer: 2:299-347 force fields: 1: 129,130,146-174, 194,197-199,281-292 2:103, 108-112,167,195-207,213-215,378 FOX-7 (DADNE): decomposition: 1" 56-60,91-106 general: 1: 19,20,23,50,51,77,78, 92,158,159,266 simulation: 1" 54-60,158,159 tautomerism: 1" 102 G GAP: combustion: 2" 297-306,332-347 decomposition: 2: 297-306, 332-347 general: 2 : 2 9 7

I-I heat of formation: 1" 247-271, 393,441,449,451 table: 1: 29,262-264,265-270, 447,449,451 heat of sublimation: 1: 149,152-159, 164,165,199-210,249,258-261, 271,306 2 : 1 5 table: 1:209,210,304 heat of vaporization: 1" 162,249, 258-261,271,294 heat release: see energy release hexanitrostilbene" decomposition: 1" 72,73 general: 1:22,72 2 : 3 2 high-nitrogen systems" see polynitrogen systems HMX: combustion: 2" 267-272,285-288, 290,297-306,317-319,332-340, 344,356-369,374 compression effects: 1" 307-316 decomposition: 1" 16-19,32, 53-60,82,83,93,94,139,140 2: 7,45,87-97,297-306,317319,332-340 elasticity" 1" 316-320 general: 1: 16,22,23,26,27,50,51, 77,78,93,187,199,202,219,220, 225,227-230,235,236,279-323, 341-343,371,397 2: 6,8,34, 72,87,113,127,135,136,141, 144,147,151,160-163,174,175, 210,211,220,226,227,234,241, 242,257,297,351-353 heat of sublimation: 1:306 potential energy surface: 1:282-288 pressure effects: 1:307-316,

461 320,321 simulations: 1" 54-60,153-159, 163,164,292-320 2 : 9 0 - 9 7 tautomerism: 1:82,83 thermal conductivity: 1:298-302 thermal expansion coefficient: 1:303-305 HNIW: see CL-20 HOMO, LUMO (also see band structure): 2:75-77,83-86,141 hot spots: and defects: 1:147-149 2:7,8,168-172 general: 1:127,147-149,172,320 2: 7-12,71,102,109-121, 137-142,153,163-165,168-172, 177-179 and initiation: 2" 7,8,71,72,102, 109-121,168-172 and strain: 1" 147 2" 7-9 Hugoniot relation: 1" 130,168,169 2:125,128,133-137,170,197-211 hydrazine: 1" 398-401 hydrogen bonding: 1: 20,65-77,92, 158,159,240-243 2:11,142

ignition: combustion: 2:297-347 simulation: 2" 299-332,346,347 initiation: and band structure: 2:72,73 and detonation: 1" 1,77,127, 168-172,341 2: 1,5-12, 25-27,35,36,40,45-48,53-72, 119,120,125,135-181 and detonation, simulation: 1:146-150,171-173 2: 161-163,168-175,180, 181,

209,210 direction dependence" 1" 147,148 2:77,81,131,141,149,167 and hot spots: 2: 7,8,71,72,102, 109-121,168-172 and lattice defects: 1: 127, 147-149 2: 7,8,38,71,72, 108,109,138,140,153,163, 168-172 models: 1:146-150,166-173 2:72,73 and plastic deformation: 2: 47, 101-121 stimuli" 1" 1,128,341 2" 1,5, 25-34,36-48,71,101-121 intrinsic propellant stability: 2:288-290 L lattice defects: effects on initiation" 1" 127,147149,172 2: 7,8,38,71,72, 108,

109,138,140,153,163,168-172

formation: 1" 147 2 : 3 8 and hot spots: 1: 147-149 2:7,8 vacancies, voids" 1" 172 2:7,8,81-86 lattice deformation: see deformation, crystal lattice energy: see heat of sublimation lattice structure" general: 1: 150-161,164,165, 188-211,216-226,302,303 NTO: 1:217-219,222-225 table: 1:218 lattice vibrations" 1" 128,148,149 2: 8,9,42,55-57,68,72,110,111, 119,120,145-168,181,211

462

M

methylene nitramine: decomposition: 1" 144-146 2:45,53,64-69 simulation: 1" 145,146 molecular and crystal packing: 1:150-161,164,165,188-211,216226,302,303

NQ" see nitroguanidine NTO: decomposition: 1" 21,24,25,3234,78-81 general: 1: 23,77-79,217-219, 222-225,228,230-240,265 2:14,16,142 lattice structure: 1" 217-219, 222-225 table: 1:218 tautomerism: 1" 78-81

N O

nanoenergetic materials" 2" 126, 151-153,175-181 NC: see nitrate esters NG: see nitrate esters nitrate esters: combustion: 2" 259-269,285,286 decomposition" 1" 8-10 2:259-269,285,286 general: 1:6-10,22,342 2: 226, 227,234,240-242 simulations" 1" 162,163 nitrocellulose (NC): see nitrate esters nitroglycerine (NG): see nitrate esters nitroguanidine (NQ): decomposition" 1" 25,56-60 general: 1:23,50,51,77,78,342 simulations: 1:54-60 nitromethane (NM): decomposition" 1" 14,15,64-69, 142-144 general: 1 : 2 2 2: 73-87,127, 139-141,154-157,167,174,220 potential energy surface: 2:73,74 tautomerism: 1:63-69 simulations" 1" 143,144,160-162 nitronic acids: 1" 61-83 NMR chemical shifts: 2:27-34,36-47

octanitrocubane (ONC)" 1" 15,199, 209,210,261,268 2 : 1 6 ONC: see octanitrocubane

P

PETN: decomposition: 1" 8-10,30 general: 1: 9,22,23,77,78,327, 332-335,33 8,342,3 99 2:73,127,139-141,167,209,21 simulations: 1:155-159,163 phonons: see lattice vibrations picramide: 1" 22,74,76,77 2" 30 picric acid: decomposition: 1" 11-14,72,73 general: 1: 6,11,22,72,73,76, 77, 342 2:16,30 plastic crystal deformation: 2: 47, 101-121,133 pollution: general: 1:2,343-346,380 2 : 2 interactions with soil" 1" 344-380 simulations: 1" 347,348,351-366, 371-380

463 polynitrogen systems: decomposition: 1" 409-413, 422-433,441-452 general: 1: 406-418,421-43 7, 441-452 potential energy surface: 1: 409-413,422-429 potential energy" functions: 1" 129,130,146-174, 194,197-199,281-292 2: 103, 108-112,167,195-207,213-215, 378 surface: ammonium perchlorate (AP): 2:375-377,379-437 FOX-7: 1:97,101 general: 1 : 7 6 2: 53-69, 143,144,149 HMX: 1:282-288 nitromethane" 2" 73,74 polynitrogen systems" 1: 409-413,422-429 pressure effects: 1: 155-161,173, 174,307-316,320,321 2: 75,78, 79,83,85-87,117-120,136,139, 140,174,213-215,218,219,221, 234-290,362-364 primary explosives: 1" 341 2 : 1 2 7 propellant intrinsic stability: 2: 288290 propellant reaction zone: see combustion reaction zone pyrolysis equations: 2" 233,234 R RDX: combustion: 2: 297-332,340347,374

decomposition" 1" 16-19,30,32, 51-60,81-83,92-94,131-139 2: 26,45,46,54,55,69,297-332, 341-348 general: 1: 6,16,20,22,23,50,77, 78,92,93,131,187,327,328,332, 333,336-338,341-343,371, 396-400 2: 6-8,33,73,86,89, 94,103-108,112-115,127,138, 141,144,160,163,167,174,175, 220,226,234,241,242,297 simulations: 1" 54-60,134-139, 152-159 tautomerism: 1" 81-83 reaction zone, propellant: see combustion reaction zone rigid molecule approximation: 1:150-159

secondary explosives" 1" 341,342 2:127 sensitivity: correlations: 1" 58,59,247 2:5-18,25,36-40,43,44,72, 141,162,163 factors determining: 1 : 3 9 7 2: 5-18,102,141,142,153, 160-165,168-172 and nitro, aci-nitro tautomerism: 1:61-83 table: 1:22,23,59,78,397 2:28-34 shock wave: direction-dependence: 1" 147,148 2:77,81,131,141,149,167 general: 1 : 1 2: 1,71,125, 128-137 simulation: 1:128-131,168-172

464 2: 161-163,168-175,180,181, 197-211 simulation: ammonium dinitramide (ADN): 1:164,165 ammonium nitrate (AN)" 1:164,165 CL-20: 1:153-159 combustion" 2" 227,249-288, 297-347,351,356-369 dimethylnitramine (DMNA): 1: 140-142,163,164,289-292 force fields: 1: 129,130,146-174, 194,197-199,281-292 2: 103, 108-112,167,195-207,213-215, 378 FOX-7 (DADNE): 1: 54-60,158, 159 HMX: 1: 54-60,153-159,163,164, 292-320 2:90-97 ignition: 2:299-332,346,347 initiation and detonation: 1:146-150,171-173 2: 161-163,168-175, 180, 181, 209,210 methodology: 1: 51,53,54, 128-131,347,348 2:161-163 methylene nitramine" 1" 145,146 nitrate esters: 1: 162,163 nitroguanidine (NQ): 1:54-60 nitromethane (NM): 1: 143,144, 160-162 PETN: 1:155-159,163 pollution (interactions with soil): 1:347,348,351-366,371-380 RDX: 1:54-60,134-139,152-159 shock wave: 1:128-131,168-172 2: 161-163,168-175,180,181, 197-211 TNT: 1:155

specific impulse" 1- 93,400,401,408 table: 1:27,401 state equations: 2: 194-197,200-210, 221 surface distortion, crystal" 2:101-121 T TACOT: decomposition: 1" 72 general: 1:22,72 TATB: decomposition: 1" 11-14,72,73 2:7,10-12,26 general: 1:11,22,72-74 2: 10-12,30,72,127,141,142, 162,174,210,211 thermal conductivity: 2:11 tautomerism" general: 1:61,62 nitro, aci-nitro: 1" 61-83 2:35,36 and sensitivity: 1" 61-83 1,3,5,7-tetranitro- 1,3,5,7tetraazacubane: 1:261,268 Tetryl: decomposition: 1" 11-14,72,73 general: 1:11,22,72,342 2 : 3 4 thermal conductivity: HMX: 1:298-302 TATB: 2:11 TNAZ: decomposition: 1" 20,21,32,33 general: 1:16,20,21,365 2:16,33 TNB: see 1,3,5-trinitrobenzene TNT: decomposition" 1" 11-14,30,32,

465 33,72,73,75 2: 7,9,10,26,35, 40,42 general: 1: 6,11,22,23,72-77, 341-343,3 70,371,400 2:16,29,141 simulation: 1" 155 toxicity: 1" 2,342,398-401 2" 2 table: 1:401 2,4,6-triamino- 1,3,5-trinitrobenzene" see TATB trigger linkage: 2" 8-14 2,4,6-trinitroaniline: see picramide 1,3,3-trinitroazetidine: see TNAZ 1,3,5-trinitrobenzene (TNB): decomposition: 2" 40 general: 1:22,369,371-380 2:28 2,4,6-trinitrophenol: see picric acid 2,4,6-trinitroresorcinol: 1" 22 2:30,40,41 2,4,6-trinitrotoluene" see TNT V vibrational energy, molecular: 1: 136,137,141,146,148, 149,172, 249 2: 7-12,42,53-69,72,74,102, 109-121,143-181 vibrational excitation: see vibrational energy, molecular vibrons: see vibrational energy, molecular volume: additivity: 1:185-188 atom: 1:185-188 crystal (effective): 1:186-188 group: 1:185-188