肖鹤鸣
高(含)能材料结构-性能理论研究
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- 姓名:肖鹤鸣
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:高(含)能材料结构-性能理论研究
肖鹤鸣,男,1940年生。江苏泰兴人,汉族,南京理工大学教授、博士生导师。1963年毕业于南京大学化学系。开辟高(含)能材料结构-性能理论研究新方向、新领域,主持完成国家和省部级科研项目20项,在国内外学术期刊发表论文300篇,出版学术专著、编译教材共8部,在撞击感度理论判别、生成热精确计算、热解水解机理揭示、芳烃硝化理论和Mannich反应机理阐明、高能体系中分子间相互作用研究、PBX力学性能模拟、基于量子化学求密度、爆速和爆压、小分子激发态精确计算、硝基芳烃毒性构效关系研究以及唑类及其金属配合物研究等方面,取得创新性成果,权威专家鉴定这些研究成果居同类研究的国际先进水平。论著被广泛引用,一些成果获国防单位应用。曾获多项省部级成果奖。如2004年获国防科工委科学技术奖2等奖、2005年获教育部提名国家自然科学奖2等奖。首批江苏省优秀研究生教师(1989)、全国优秀博士学位论文指导教师(2001)、首批江苏省优秀博士生导师(2002)、国务院特殊津贴专家(1993)。《化学物理学报》编委、《含能材料》期刊编委。
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肖鹤鸣, Z. X. Chen, † J. M. Xiao, ‡ H. M. Xiao, *, † and Y. N. Chiu‡
J. Phys. Chem. A 103(1999)8062-8066,-0001,():
-1年11月30日
The heats of formation (HOF) for 49 tetrazole derivatives are calculated with the density functional theory (DFT) B3LYP method by means of designed isodemic and isogyric reactions. The average absolute deviation for five compounds for which the experimental HOFs are available is less than 2kcal/mol target accuracy of G-2 theory. It has been demonstrated that for compounds involving delocalized bonds, choosing molecules containing all of the delocalized bonds as reference compounds is an appropriate approach. The calculated HOFs indicate that most neutral 2H-isomers are more stable than the corresponding 1H-isomers whereas the 1-substituted tetrazolate anions are more stable than the corresponding 2-substituted ones. Furthermore, our results consistently show that C-substituted tetrazoles are more stable than the corresponding N substituted isomers. Our calculated heat of formation calls into question the experimental heat of formation of 2-methyltetrazole.
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肖鹤鸣, Ji Zhang and Heming Xiao a)
JOURNAL OF CHEMICAL PHYSICS VOLUME 116, NUMBER 24(2002)10674-10683,-0001,():
-1年11月30日
The molecular geometries, infrared vibrational spectra, and thermodynamic properties of octanitrocubane (ONC) are calculated using the density functional theory (DFT) method at the B3LYP/6-31G* level. The IR frequency scaling factor 0.9501 suitable for polynitrocubanes is obtained at the B3LYP/6-31G* level, and the calculated IR frequencies of ONC are scaled. The accurate heat of formation 726.47kJ/mol of ONC in gas phase is obtained via designed isodesmic reaction in which the cubane cage skeleton has been kept. The sublimation enthalpy, density, and heat of formation for ONC crystal are also calculated, and they are 220.63kJ/mol, 2.189g/cm3, and 505.84kJ/mol, respectively. In addition, the estimated detonation velocity and detonation pressure of ONC are 10.26mm/ms and 520.86kbar, respectively. Finally, the pyrolysis mechanism of ONC is studied using various theoretical methods, i.e., MP2, DFT, and selected MINDO/3 semiempirical MO, based on the unrestricted Hartree-Fock model. The calculated results show that the pyrolysis initiation reaction of ONC, i.e., rate-controlling step, is to form a diradical by the single C-C bond breaking in the cube. The second C-C bond breaking is easily followed to form a nitrocyclooctatetraene. The calculated activation energy for the pyrolysis initiation reaction of ONC, obtained from B3LYP/6-31G* method, is 155.30kJ/mol, which this rather large activation energy indicates that ONC is a new type of energetic material with less sensitivity and better thermal stability, and has highly exploitable values.
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【期刊论文】DFT Study on Nitration Mechanism of Benzene with Nitronium Ion
肖鹤鸣, Litao Chen, †, ‡ Heming Xiao, *, † Jijun Xiao, † and Xuedong Gong†
J. Phys. Chem. A, 107(2003)11440-11444,-0001,():
-1年11月30日
A reaction profile for the nitration of benzene with nitronium ion has been successfully calculated for the first time. Stationary points were located and characterized by the DFT procedures at the B3LYP/ 6-311G** level. When NO2 + approaches the benzene molecule, a weakly bound π-complex was first produced, in which the distances between the nitrogen atom of nitronium ion to both carbon atoms C1 and C6 of benzene ring were equal. This bifurcation point was characterized as a transition state leading to a σ-complex reactant by shifting the positive ion to either single carbon C1 or C6. The σ-complex reactant (σ-R) finally reaches to the Wheland intermediate (σ-INT) via a σ-complex transition state (σ-TS). The formation of the σ-TS is the rate-determining step, and the barrier height is 8.37 kJ/mol with the correction for ZPVE. A comparison of the intensities and the shifts given by the computational infrared C-N and C-H stretching frequencies on going from σ-TS to σ-INT shows that the formation of bond C1-N13 and the cleavage of bond C1-H12 are not concerted but stepwise in the process of the nitration. This agrees well with the experimental fact of the lack of kinetic isotopic effect in most aromatic nitration reactions.
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【期刊论文】Density Functional Theory Study of the Structures and Properties of (H2AlN3)n (n=1-4) Clusters
肖鹤鸣, Qi Ying Xia, He Ming Xiao, * Xue Hai Ju, and Xue Dong Gong
J. Phys. Chem. A 108(2004)2780-2786,-0001,():
-1年11月30日
The DFT/B3LYP method with different basis sets has been applied to the systems of (H2AlN3)n (n=1-4). (H2AlN3)2 is found to exhibit the planar Al2N2 ring structure and possesses D2h symmetry. The transition state for the monomer to dimer conversion is located, and the activation energy is presented. (H2AlN3)3 involving a six-membered Al3N3 ring is found to exhibit two minima with very similar binding energies (ca. -274 to -278 kJ
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【期刊论文】A density-functional theory investigation of 3-nitro-1, 2, 4-triazole-5-one dimers and crystal
肖鹤鸣, He-Ming Xiao, a) Xue-Hai Ju, b) Li-Na Xu, and Guo-Yong Fang
JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER 24(2004)13532-12531,-0001,():
-1年11月30日
Density-functional method with different basis sets was applied to the study of the highly efficient and low sensitive explosive 3-nitro-1,2,4-triazole-5-one (NTO) in both gaseous dimer and its bulk state. The binding energies have been corrected for the basis set superposition errors. Six stable dimers (Ⅱ-Ⅶ) were located. The corrected binding energy of the most stable dimer Ⅶ is predicted to be -53.66 kJ/mol at the B3LYP/6-311++G** level. It was found that the structures of the more stable dimers (Ⅴ-Ⅶ) are through the hydrogen bonding interaction between the carbonyl oxygen and the azole hydrogen of 3-nitro-1,2,4-triazole-5-one. The changes of Gibbs free energies (△G) in the processes from the monomer to the dimers at 298.15 K are 8.51, 0.90, 0.35, -8.74, -10.67, and -11.06 kJ/mol for dimers from II to VII, respectively. Dimers Ⅴ-Ⅶ, possessing cyclic structures, can be spontaneously produced from the isolated monomer at room temperature. The lattice energy is -156.14 kJ/mol, and this value becomes to -150.43 kJ/mol when a 50% correction of the basis set superposition error was adopted. The frontier bands are quite flat. Judged from the value of band gap of 4.0 eV, it may be predicted that 3-nitro-1,2,4-triazole-5-one is an insulator. Most atoms in NTO, with the exception of C5 atom and the nitro atoms, make up the upper valence bands. In contrast, the lower conduction bands mainly consist of the nitro N and O atoms. The population of the C-NO2 bond is much less than those of the other bonds and the detonation may be initiated by the breakdown of this bond.
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肖鹤鸣, Xiao Juan Xu, †, ‡ He Ming Xiao, *, † Xue Dong Gong, † Xue Hai Ju, † and Zhao Xu Chen§
J. Phys. Chem. A 109(2005)11268-11274,-0001,():
-1年11月30日
To look for high energy density materials (HEDM), the relationships between the structures and the performances of polynitroadamantanes (PNAs) were studied. The assigned infrared spectra of PNAs obtained at the density functional theory (DFT) B3LYP/6-31G* level were used to compute the thermodynamic properties on the basis of the principle of statistical thermodynamics. The thermodynamic properties are linearly related with the number of nitro groups as well as with the temperatures. Detonation properties of PNAs were evaluated by using the Kamlet-Jacobs equation based on the calculated densities and heats of formation for titled compounds, and it is found that only when the number of nitro groups of PNA is equal to or more than eight can it be possible for PNAs to be used as HEDMs. The relative stabilities of PNAs were studied by the pyrolysis mechanism using the UHF-PM3 method. The homolysis of the C-NO2 bond is predicted to be the initial step of thermal decomposition. The activation energies (Ea) for the homolysis decrease with the number of nitro groups being increased on the whole. The stability order of dinitroadamantane isomers derived from the interactions among nitro groups is consistent with what is determined by Ea. The relations between the Ea's and the electronic structure parameters were discussed. In combination with the stability, PNA (1,2,3,4,5,6,7,8,9,10-) is recommended as the target of HEDM with insensitivity.
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