The Experts below are selected from a list of 186 Experts worldwide ranked by ideXlab platform
Sanping Chen - One of the best experts on this subject based on the ideXlab platform.
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a low sensitivity energetic salt based on furazan derivative and melamine synthesis structure density functional theory calculation and physicochemical property
Journal of Chemical & Engineering Data, 2016Co-Authors: Xin Li, Qi Yang, Sheng Zhang, Bozhou Wang, Haipeng Wu, Sanping ChenAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials.
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A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
2016Co-Authors: Xiangyu Liu, Qi Yang, Sanping Chen, Sheng Zhang, Bozhou Wang, Qing Wei, Gang Xie, Shengli GaoAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials
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in situ synthesized 3d heterometallic metal organic framework mof as a high Energy density material shows high heat of detonation good thermostability and insensitivity
Dalton Transactions, 2015Co-Authors: Yaya Feng, Linqiang Duan, Qi Yang, Sanping Chen, Xuwu YangAbstract:A reticular 3D heterometallic metal–organic framework (MOF), [Cu4Na(Mtta)5(CH3CN)]n (1) (N% = 40.08%), has been synthesized, using a 5-methyl tetrazole (Mtta) ligand formed from acetonitrile and azide, through in situ synthesis and structurally characterized by X-ray single crystal diffraction. The fluorescence spectra demonstrate that 1 undergoes an interesting structural transformation in aqueous solution, yielding the compound [Cu4Na(Mtta)5H2O]n (1a) as confirmed by 1H NMR, IR and PXRD. Thermoanalysis showed that 1 possesses excellent thermostability up to 335 °C. The calculated detonation properties and the sensitivity test illustrate that compound 1 could be used as a potential explosive. In addition, the non-isothermal kinetics for 1 were studied using the Kissinger and Ozawa–Doyle methods. The enthalpy of formation was obtained from the determination of the constant-volume Combustion Energy.
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3d high Energy density and low sensitivity materials synthesis structure and physicochemical properties of an azide cu ii complex with 3 5 dinitrobenzoic acid
RSC Advances, 2014Co-Authors: Qi Yang, Sanping Chen, Xiangyu Liu, Qing Wei, Gang Xie, Shengli GaoAbstract:A novel 3D energetic coordination polymer of azide–Cu(II), Cu(3,5-DNBA)(N3), was synthesized and structurally characterized by single crystal X-ray diffraction, where 3,5-DNBA represents 3,5-dinitrobenzoic acid. Structural analysis reveals that the central Cu(II) ion coordinates with two azide anions and three 3,5-dinitrobenzoic acid anions to form a five-coordinated tetragonal pyramid structure. Remarkably, one oxygen atom in the nitro group displays rare coordination to the Cu(II) ions in the complex. The as-prepared compound showed abrupt thermal decomposition at 268 °C, representing explosive performance and superior thermostability based on DSC and TG-DTG analyses. Sensitivity tests revealed that the title complex was insensitive to external stimuli. The kinetic parameters of an exothermic process for the complex were studied by Kissinger's and Ozawa–Doyle's methods. In addition, the constant-volume Combustion Energy of the complex was determined using a precise rotating-bomb calorimeter, and the standard molar enthalpy of Combustion and the standard molar enthalpy of formation were calculated.
Qi Yang - One of the best experts on this subject based on the ideXlab platform.
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a low sensitivity energetic salt based on furazan derivative and melamine synthesis structure density functional theory calculation and physicochemical property
Journal of Chemical & Engineering Data, 2016Co-Authors: Xin Li, Qi Yang, Sheng Zhang, Bozhou Wang, Haipeng Wu, Sanping ChenAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials.
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A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
2016Co-Authors: Xiangyu Liu, Qi Yang, Sanping Chen, Sheng Zhang, Bozhou Wang, Qing Wei, Gang Xie, Shengli GaoAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials
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in situ synthesized 3d heterometallic metal organic framework mof as a high Energy density material shows high heat of detonation good thermostability and insensitivity
Dalton Transactions, 2015Co-Authors: Yaya Feng, Linqiang Duan, Qi Yang, Sanping Chen, Xuwu YangAbstract:A reticular 3D heterometallic metal–organic framework (MOF), [Cu4Na(Mtta)5(CH3CN)]n (1) (N% = 40.08%), has been synthesized, using a 5-methyl tetrazole (Mtta) ligand formed from acetonitrile and azide, through in situ synthesis and structurally characterized by X-ray single crystal diffraction. The fluorescence spectra demonstrate that 1 undergoes an interesting structural transformation in aqueous solution, yielding the compound [Cu4Na(Mtta)5H2O]n (1a) as confirmed by 1H NMR, IR and PXRD. Thermoanalysis showed that 1 possesses excellent thermostability up to 335 °C. The calculated detonation properties and the sensitivity test illustrate that compound 1 could be used as a potential explosive. In addition, the non-isothermal kinetics for 1 were studied using the Kissinger and Ozawa–Doyle methods. The enthalpy of formation was obtained from the determination of the constant-volume Combustion Energy.
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3d high Energy density and low sensitivity materials synthesis structure and physicochemical properties of an azide cu ii complex with 3 5 dinitrobenzoic acid
RSC Advances, 2014Co-Authors: Qi Yang, Sanping Chen, Xiangyu Liu, Qing Wei, Gang Xie, Shengli GaoAbstract:A novel 3D energetic coordination polymer of azide–Cu(II), Cu(3,5-DNBA)(N3), was synthesized and structurally characterized by single crystal X-ray diffraction, where 3,5-DNBA represents 3,5-dinitrobenzoic acid. Structural analysis reveals that the central Cu(II) ion coordinates with two azide anions and three 3,5-dinitrobenzoic acid anions to form a five-coordinated tetragonal pyramid structure. Remarkably, one oxygen atom in the nitro group displays rare coordination to the Cu(II) ions in the complex. The as-prepared compound showed abrupt thermal decomposition at 268 °C, representing explosive performance and superior thermostability based on DSC and TG-DTG analyses. Sensitivity tests revealed that the title complex was insensitive to external stimuli. The kinetic parameters of an exothermic process for the complex were studied by Kissinger's and Ozawa–Doyle's methods. In addition, the constant-volume Combustion Energy of the complex was determined using a precise rotating-bomb calorimeter, and the standard molar enthalpy of Combustion and the standard molar enthalpy of formation were calculated.
Xiangyu Liu - One of the best experts on this subject based on the ideXlab platform.
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A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
2016Co-Authors: Xiangyu Liu, Qi Yang, Sanping Chen, Sheng Zhang, Bozhou Wang, Qing Wei, Gang Xie, Shengli GaoAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials
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3d high Energy density and low sensitivity materials synthesis structure and physicochemical properties of an azide cu ii complex with 3 5 dinitrobenzoic acid
RSC Advances, 2014Co-Authors: Qi Yang, Sanping Chen, Xiangyu Liu, Qing Wei, Gang Xie, Shengli GaoAbstract:A novel 3D energetic coordination polymer of azide–Cu(II), Cu(3,5-DNBA)(N3), was synthesized and structurally characterized by single crystal X-ray diffraction, where 3,5-DNBA represents 3,5-dinitrobenzoic acid. Structural analysis reveals that the central Cu(II) ion coordinates with two azide anions and three 3,5-dinitrobenzoic acid anions to form a five-coordinated tetragonal pyramid structure. Remarkably, one oxygen atom in the nitro group displays rare coordination to the Cu(II) ions in the complex. The as-prepared compound showed abrupt thermal decomposition at 268 °C, representing explosive performance and superior thermostability based on DSC and TG-DTG analyses. Sensitivity tests revealed that the title complex was insensitive to external stimuli. The kinetic parameters of an exothermic process for the complex were studied by Kissinger's and Ozawa–Doyle's methods. In addition, the constant-volume Combustion Energy of the complex was determined using a precise rotating-bomb calorimeter, and the standard molar enthalpy of Combustion and the standard molar enthalpy of formation were calculated.
Shengli Gao - One of the best experts on this subject based on the ideXlab platform.
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A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
2016Co-Authors: Xiangyu Liu, Qi Yang, Sanping Chen, Sheng Zhang, Bozhou Wang, Qing Wei, Gang Xie, Shengli GaoAbstract:Reaction of 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan (H2BTFOF, 1) with melamine (MA) leads to a energetic salt (MA+)·(HBTFOF¯)·H2O (2). The structure of 2 was characterized by single-crystal X-ray analysis. Thermogravimetry analysis indicates that the main framework of 2 possesses good thermal stability up to 501 K. Optimized structure, total Energy and the frontier orbital Energy of 2 were investigated in detail. As to the thermodecomposition reaction of the main framework for 2, the nonisothermal thermokinetics parameters were obtained by Kissinger’s and Ozawa’s methods. The standard molar enthalpy of formation of 2 was calculated as being (518.55 ± 6.30) kJ·mol–1 from the constant-volume Combustion Energy determined by a rotating-bomb microcalorimeter. Importantly, 2 has a very low sensitivity to friction (>360 N) and impact (38 J), which makes it of interest in new environmentally friendly, insensitive energetic materials
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3d high Energy density and low sensitivity materials synthesis structure and physicochemical properties of an azide cu ii complex with 3 5 dinitrobenzoic acid
RSC Advances, 2014Co-Authors: Qi Yang, Sanping Chen, Xiangyu Liu, Qing Wei, Gang Xie, Shengli GaoAbstract:A novel 3D energetic coordination polymer of azide–Cu(II), Cu(3,5-DNBA)(N3), was synthesized and structurally characterized by single crystal X-ray diffraction, where 3,5-DNBA represents 3,5-dinitrobenzoic acid. Structural analysis reveals that the central Cu(II) ion coordinates with two azide anions and three 3,5-dinitrobenzoic acid anions to form a five-coordinated tetragonal pyramid structure. Remarkably, one oxygen atom in the nitro group displays rare coordination to the Cu(II) ions in the complex. The as-prepared compound showed abrupt thermal decomposition at 268 °C, representing explosive performance and superior thermostability based on DSC and TG-DTG analyses. Sensitivity tests revealed that the title complex was insensitive to external stimuli. The kinetic parameters of an exothermic process for the complex were studied by Kissinger's and Ozawa–Doyle's methods. In addition, the constant-volume Combustion Energy of the complex was determined using a precise rotating-bomb calorimeter, and the standard molar enthalpy of Combustion and the standard molar enthalpy of formation were calculated.
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thermochemical properties thermal behavior and decomposition mechanism of 1 1 diamino 2 2 dinitroethylene dade
Chinese Journal of Chemistry, 2006Co-Authors: Hongxu Gao, Xuwu Yang, Bozhou Wang, Fengqi Zhao, Qin Pan, Yin Gao, Shengli GaoAbstract:The constant-volume Combustion Energy, ΔcU (DADE, s, 298.15 K), the thermal behavior, and kinetics and mechanism of the exothermic decomposition reaction of 1,1-diamino-2,2-dinitroethylene (DADE) have been investigated by a precise rotating bomb calorimeter, TG-DTG, DSC, rapid-scan fourier transform infrared (RSFT-IR) spectroscopy and T-jump/FTIR, respectively. The value of ΔcH⊖m (DADE, s, 298.15 K) was determined as (−8518.09± 4.59) J·g−1. Its standard enthalpy of Combustion, ΔcU (DADE, s, 298.15 K), and standard enthalpy of formation, ΔfH⊖m (DADE, s, 298.15 K) were calculated to be (−1254.00±0.68) and (−103.98±0.73) kJ·mol−1, respectively. The kinetic parameters (the apparent activation Energy Ea and pre-exponential factor A) of the first exothermic decomposition reaction in a temperature-programmed mode obtained by Kissinger′s method and Ozawa′s method, were Ek=344.35 kJ·mol−1, Ak=1034.50 s−1 and Eo=335.32 kJ·mol−1, respectively. The critical temperatures of thermal explosion of DADE were 206.98 and 207.08 °C by different methods. Information was obtained on its thermolysis detected by RSFT-IR and T-jump/FTIR.
Tomislav Friscic - One of the best experts on this subject based on the ideXlab platform.
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metal organic frameworks as fuels for advanced applications evaluating and modifying the Combustion Energy of popular mofs
Chemistry of Materials, 2019Co-Authors: Hatem M Titi, Mihails Arhangelskis, Athanassios D Katsenis, Cristina Mottillo, Ghada Ayoub, Athena M Fidelli, Robin D Rogers, Tomislav FriscicAbstract:Systematic investigation of Combustion energies for popular metal–organic framework materials reveals Energy content comparable to conventional energetic materials, which can be further modified an...