We have calculated the Hugoniot properties of shocked nitromethane based on the improved Tsien＇s equa- tion of state （EOS） that optimized by ＂exact＂ numerical molecular dynamic data at high temperatures and press...We have calculated the Hugoniot properties of shocked nitromethane based on the improved Tsien＇s equa- tion of state （EOS） that optimized by ＂exact＂ numerical molecular dynamic data at high temperatures and pressures. Comparison of the calculated results of the improved Tsien＇s EOS with the existed experimental data and the direct simu- lations show that the behavior of the improved Tsien＇s EOS is very good in many aspects. Because of its simple analytical form, the improved Tsien＇s EOS can be prospectively used to study the condensed explosive detonation coupling with chemical reaction.展开更多
Di-p-methoxyphenyl-2, 2-dinitroethylene reacts with 1-benzyl-1, 4-dihydronico- tinamide (BNAH) in deaerated acetonitrile to give 1, 1-di-p-methoxyphenyl-2, 2-dinitroethane, while 1, 1-di-O-methoxyphenyl-2, 2-dinitroet...Di-p-methoxyphenyl-2, 2-dinitroethylene reacts with 1-benzyl-1, 4-dihydronico- tinamide (BNAH) in deaerated acetonitrile to give 1, 1-di-p-methoxyphenyl-2, 2-dinitroethane, while 1, 1-di-O-methoxyphenyl-2, 2-dinitroethylene fails to react with BNAH under the same conditions, which provides evidence for a concerted electron-hydrogen atom transfer mechanism.展开更多
The structural deformation of NO2 group induced by an intense femtosecond laser field of liquid nitromethane（NM）molecule is detected by time-and frequency-resolved coherent anti-Stokes Raman spectroscopy（CARS） tec...The structural deformation of NO2 group induced by an intense femtosecond laser field of liquid nitromethane（NM）molecule is detected by time-and frequency-resolved coherent anti-Stokes Raman spectroscopy（CARS） technique with the intense pump laser. Here, we present the mechanism of molecular alignment and deformation. The CARS spectra and its FFT spectra of liquid NM show that the NO2 torsional mode couples with the CN symmetric stretching mode and that the NO2 group undergoes ultrafast structural deformation with a relaxation time of 195 fs. The frequency of the NO2 torsional mode in liquid NM（50.8±0.3 cm^-1） at room temperature is found. Our results prove the structural deformation of two groups in liquid NM molecule occur simultaneously in the intense laser field.展开更多
文摘We have calculated the Hugoniot properties of shocked nitromethane based on the improved Tsien＇s equa- tion of state （EOS） that optimized by ＂exact＂ numerical molecular dynamic data at high temperatures and pressures. Comparison of the calculated results of the improved Tsien＇s EOS with the existed experimental data and the direct simu- lations show that the behavior of the improved Tsien＇s EOS is very good in many aspects. Because of its simple analytical form, the improved Tsien＇s EOS can be prospectively used to study the condensed explosive detonation coupling with chemical reaction.
文摘Di-p-methoxyphenyl-2, 2-dinitroethylene reacts with 1-benzyl-1, 4-dihydronico- tinamide (BNAH) in deaerated acetonitrile to give 1, 1-di-p-methoxyphenyl-2, 2-dinitroethane, while 1, 1-di-O-methoxyphenyl-2, 2-dinitroethylene fails to react with BNAH under the same conditions, which provides evidence for a concerted electron-hydrogen atom transfer mechanism.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.21673211 and 21203047)the Foundation of Heilongjiang Bayi Agricultural University,China(Grant No.XZR2014-16)the Science Challenging Program of China(Grant No.JCKY2016212A501)
文摘The structural deformation of NO2 group induced by an intense femtosecond laser field of liquid nitromethane（NM）molecule is detected by time-and frequency-resolved coherent anti-Stokes Raman spectroscopy（CARS） technique with the intense pump laser. Here, we present the mechanism of molecular alignment and deformation. The CARS spectra and its FFT spectra of liquid NM show that the NO2 torsional mode couples with the CN symmetric stretching mode and that the NO2 group undergoes ultrafast structural deformation with a relaxation time of 195 fs. The frequency of the NO2 torsional mode in liquid NM（50.8±0.3 cm^-1） at room temperature is found. Our results prove the structural deformation of two groups in liquid NM molecule occur simultaneously in the intense laser field.
