Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature : = Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature
Cocrystallization is a promising technique for the design and preparation of new explosives,and the stability of cocrystal is highly concerned by the researchers.In order to make a better understanding of the behavior of cocrystal under the extreme conditions,DFT(density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF(benzotrifuroxan)/TNA(2,4,6-trinitroaniline).When the hydrostatic pressure is applied,the lattice constants,volume,density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa.It is noteworthy that new chemical bonds form when the pressure is up to83 GPa.The band gap of the cocrystal becomes smaller when the pressure is applied,and finally the cocrystal shows a characteristic of metal.The mechanical property of cocrystal is calculated by MD(molecular dynamics) simulation.The results show that the cocrystal has a better ductibility at low temperature,and has the best tenacity at 295 K..
Cocrystallization is a promising technique for the design and preparation of new explosives,and the stability of cocrystal is highly concerned by the researchers.In order to make a better understanding of the behavior of cocrystal under the extreme conditions,DFT(density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF(benzotrifuroxan)/TNA(2,4,6-trinitroaniline).When the hydrostatic pressure is applied,the lattice constants,volume,density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa.It is noteworthy that new chemical bonds form when the pressure is up to83 GPa.The band gap of the cocrystal becomes smaller when the pressure is applied,and finally the cocrystal shows a characteristic of metal.The mechanical property of cocrystal is calculated by MD(molecular dynamics) simulation.The results show that the cocrystal has a better ductibility at low temperature,and has the best tenacity at 295K..
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2015-06-15 2015 |
|---|---|
| Erschienen: |
2015-06-15 |
| Enthalten in: |
Zur Gesamtaufnahme - year:2015 |
|---|---|
| Enthalten in: |
Defence Technology - (2015), 02 vom: 15. Juni, Seite 132-139 Original Letters: Enthalten in (DE-600)2997643-1 (DE-600)2997643-1 |
| Reihe: |
|---|
| Sprache: |
Chinesisch |
|---|
| Weiterer Titel: |
Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature |
|---|
| Beteiligte Personen: |
Peng-yuan CHEN [VerfasserIn] |
|---|
| Links: |
oversea.cnki.net [lizenzpflichtig] |
|---|
| Anmerkungen: |
Author info:Peng-yuan CHEN;Lin ZHANG;Shun-guan ZHU;Guang-bin CHENG;School of Chemical Engineering,Nanjing University of Science and Technology |
|---|
| Förderinstitution / Projekttitel: |
|
|---|
| PPN (Katalog-ID): |
CAJ479658048 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | CAJ479658048 | ||
| 003 | DE-627 | ||
| 005 | 20221217081334.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 221217s2015 cc |||||o 00| ||chi c | ||
| 035 | |a (DE-627)CAJ479658048 | ||
| 035 | |a (SBB-XA)CAJ_BAXY201502005 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a chi | ||
| 044 | |c XB-CN | ||
| 084 | |a ASIEN |q DE-1a |2 fid | ||
| 084 | |a TQ560.1 |2 clc | ||
| 100 | 0 | |a Peng-yuan CHEN |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature |b = Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature |
| 246 | 3 | 1 | |a Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature |
| 264 | 1 | |c 2015-06-15 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 490 | 0 | |a China Academic Journals (CAJ) |a C |a 理工C(机电航空交通水利建筑能源) = Architecture/ Energy/ Traffic/ Electromechanics, etc | |
| 490 | 0 | |a China Academic Journals (CAJ) |a B |a 理工B(化学化工冶金环境矿业) = Chemistry/ Metallurgy/ Environment/ Mine Industry | |
| 500 | |a Author info:Peng-yuan CHEN;Lin ZHANG;Shun-guan ZHU;Guang-bin CHENG;School of Chemical Engineering,Nanjing University of Science and Technology | ||
| 520 | |a Cocrystallization is a promising technique for the design and preparation of new explosives,and the stability of cocrystal is highly concerned by the researchers.In order to make a better understanding of the behavior of cocrystal under the extreme conditions,DFT(density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF(benzotrifuroxan)/TNA(2,4,6-trinitroaniline).When the hydrostatic pressure is applied,the lattice constants,volume,density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa.It is noteworthy that new chemical bonds form when the pressure is up to83 GPa.The band gap of the cocrystal becomes smaller when the pressure is applied,and finally the cocrystal shows a characteristic of metal.The mechanical property of cocrystal is calculated by MD(molecular dynamics) simulation.The results show that the cocrystal has a better ductibility at low temperature,and has the best tenacity at 295 K. | ||
| 520 | |a Cocrystallization is a promising technique for the design and preparation of new explosives,and the stability of cocrystal is highly concerned by the researchers.In order to make a better understanding of the behavior of cocrystal under the extreme conditions,DFT(density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF(benzotrifuroxan)/TNA(2,4,6-trinitroaniline).When the hydrostatic pressure is applied,the lattice constants,volume,density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa.It is noteworthy that new chemical bonds form when the pressure is up to83 GPa.The band gap of the cocrystal becomes smaller when the pressure is applied,and finally the cocrystal shows a characteristic of metal.The mechanical property of cocrystal is calculated by MD(molecular dynamics) simulation.The results show that the cocrystal has a better ductibility at low temperature,and has the best tenacity at 295K. | ||
| 610 | 2 | 4 | |a School of Chemical Engineering,Nanjing University of Science and Technology |
| 650 | 4 | |a 基础理论 | |
| 650 | 4 | |a 爆炸物工业、火柴工业理论与方法论 | |
| 650 | 4 | |a 爆炸物工业、火柴工业 | |
| 650 | 4 | |a 化学工业 | |
| 650 | 4 | |a 工业技术 | |
| 650 | 4 | |a Fuel Chemistry Industry | |
| 650 | 4 | |a Weapon Industry and Military Technology | |
| 650 | 4 | |a 理工C(机电航空交通水利建筑能源) | |
| 650 | 4 | |a Architecture/ Energy/ Traffic/ Electromechanics, etc | |
| 650 | 4 | |a 理工B(化学化工冶金环境矿业) | |
| 650 | 4 | |a Chemistry/ Metallurgy/ Environment/ Mine Industry | |
| 700 | 0 | |a Lin ZHANG |4 oth | |
| 700 | 0 | |a Shun-guan ZHU |4 oth | |
| 700 | 0 | |a Guang-bin CHENG |4 oth | |
| 773 | 0 | 8 | |6 880-01 |i Enthalten in |t Defence Technology |d Bei jing shi, 2005 |g (2015), 02 vom: 15. Juni, Seite 132-139 |h Online-Ressource |w (DE-627)CAJ000092444 |w (DE-600)2997643-1 |7 nnns |
| 773 | 1 | 8 | |g year:2015 |g number:02 |g day:15 |g month:06 |g pages:132-139 |
| 856 | 4 | 0 | |u http://erf.sbb.spk-berlin.de/han/caj/oversea.cnki.net/kcms/detail/detail.aspx?dbcode=CJFD&filename=BAXY201502005 |x Verlag |y CrossAsia Link |z Deutschlandweit zugänglich |
| 856 | 4 | 0 | |u https://oversea.cnki.net/kcms/detail/detail.aspx?dbcode=CJFD&filename=BAXY201502005 |x Verlag |z lizenzpflichtig |
| 880 | 0 | 8 | |6 773-01/Hans |i Enthalten in |h Online-Ressource |w (DE-627)CAJ000092444 |w (DE-600)2997643-1 |7 nnns |
| 912 | |a ZDB-1-CAJ | ||
| 912 | |a GBV_NL_CAJ | ||
| 912 | |a FID-ASIEN | ||
| 912 | |a SSG-OLC-OA3.1 | ||
| 912 | |a SSG-OLC-CAJ | ||
| 936 | u | w | |j 2015 |e 02 |b 15 |c 06 |h 132-139 |
| 951 | |a AR | ||
| 952 | |j 2015 |e 02 |b 15 |c 06 |h 132-139 | ||
| 980 | |2 11 |1 01 |x 0001 |b 498880044 |c 00 |f 5:FIDXASIA |d --%%-- |e --%%-- |j --%%-- |y k |z 17-12-22 | ||
| 981 | |2 11 |1 01 |x 0001 |r http://erf.sbb.spk-berlin.de/han/caj/oversea.cnki.net/kcms/detail/detail.aspx?dbcode=CJFD&filename=BAXY201502005 | ||