Density Distributions in TATB Prepared by Various Methods

Abstract

ABSTRACT:The density distribution of two legacy types of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) particles were compared with TATB synthesized by new routes and recrystallized in several different solvents using a density gradient technique. Legacy wet (WA) and dry aminated (DA) TATB crystalline aggregates gave average densities of 1.9157 and 1.9163 g/cc, respectively. Since the theoretical maximum density (TMD) for a perfect crystal is 1.937 g/cc, legacy TATB crystals averaged 99% of TMD or about 1% voids. TATB synthesized from phloroglucinol (P) had comparable particle size to legacy TATBs, but significantly lower density, 1.8340 g/cc. TATB synthesized from 3,5 dibromoanisole (BA) was very difficult to measure because it contained extremely fine particles, but had an average density of 1.8043 g/cc over a very broad range. Density distributions of TATB recrystallized from dimethylsulfoxide (DMSO), sulfolane, and an 80/20 mixture of DMSO with the ionic liquid 1-ethyl-3-methyl-imidazolium acetate (EMImOAc), with some exceptions, gave average densities comparable or better than the legacy TATBs.INTRODUCTION:

Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

“…Absorption spectra for the proton-sharing complex are also more consistent with experimentally observed color changes than the spectrum for the Meisenheimer complex. Overall, the outcome of our FPMD simulations (chemical modification, color change, and instability of the Meisenheimer complex) correlates well with recent experimental studies on solvation of TATB in ILs, 10,11,30 and taken together show that formation of a Zundel-type complex is responsible for the unusually high solubility of TATB in F À ion containing ILs. Complexation with amino groups or other suitable functional groups by F À ion containing ILs may be a general mechanism for solubility enhancements.…”

“…First principles molecular dynamics simulations in the isobaric-isothermal ensemble exploring the solvation of TATB in hydrous TMAF indicate that the unusually high solubility 10 and color change 10,11 are due to the formation of proton-sharing complexes where the N and H atoms of two amino groups and two F À ions are involved in two threecenter four-electron bonds, whereas the Meisenheimer complex with a s bond between one of the ring C atoms and an F À ion is found to possess only limited stability. 30 The nature of the proton-sharing complex is elucidated from various distance distributions and the location of Wannier function centers. Absorption spectra for the proton-sharing complex are also more consistent with experimentally observed color changes than the spectrum for the Meisenheimer complex.…”

Irreversible Deformation Mechanisms for 1,3,5-Triamino-2,4,6-Trinitrobenzene Single Crystal through Molecular Dynamics Simulations

“…It crystallizes in a triclinic cell of space group P1 1,2 and exhibits very anisotropic thermo-mechanical and chemical behavior 3,4 due to the arrangement in layers of the two C 6 H 6 N 6 O 6 molecules (see Figure 1). Such anisotropic properties are also the consequences of the directional interactions within the molecular crystal, which give to the strength a high sensitivity toward the direction of loading (up to a factor 20 for shear), as indicated by computations of the second order stiffness tensor C. [5][6][7] Experiments have pointed out that TATB grown single crystals are noticeably defective, [8][9][10][11][12] with the presence of porosities, twinned structures, etc. Until recently TATB single crystals of size compatible with standardized mechanical experiments (e.g.…”

Synthesis, Characterization, Thermokinetic Analysis and Energetic Performance Properties of New Generation Energetic 1 (3-chlorophenyl) -1H- tetrazole

“…Bu sebeple mevcut ürünlerin performansını iyileştirmek ve zorlu gereksinimlerini karşılamak için son zamanlarda pek çok çalışma yapılmış birçok yeni enerjik malzemeler ortaya çıkmıştır [14][15][16][17]. Hidrojen, oksijen, azot ve karbon yoğunluklu en çok kullanılan enerjik malzemeler arasında, TNT [18][19][20][21], 1,3,5,7-tetranitro-1,3,5,7-tetrazosin (HMX) [22][23][24][25], 1,3,5-trinitro-1,3,5-triazin (RDX), [26,27], triaminotrinitrobenzen (TATB) [28][29][30][31][32], 2,4, 6,8,10,12 hekzanitro-2,4,6,8,10,12-hekzaazaisowurtzitan (CL-20) [33,34], oktanitroküban, [35] ve 4,10dinitro-4,10-diaza-2,6,8,12-tetraoksaizowurtzitan (TEX) [36,37] gibi maddeler bulunmaktadır. Ancak, bu nitro içeriği yüksek patlayıcıların çoğu son derece çevre kirletici özelliktedir.…”