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国家自然科学基金(20173028)

作品数:26 被引量:160H指数:9
相关作者:肖鹤鸣居学海贡雪东姬广富肖继军更多>>
相关机构:南京理工大学中国工程物理研究院临沂师范学院更多>>
发文基金:国家自然科学基金国防科技工业技术基础科研项目国防科技重点实验室基金更多>>
相关领域:理学化学工程生物学更多>>

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26 条 记 录,以下是 1-10
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A theoretical study on nitration mechanism of benzene and solvent effects被引量:2
2003年
Both π and σ transition states on the potential energy surface of the nitration of benzene with nitronium ion have been successfully optimized using unrestricted hybrid DFT procedure B3LYP with the triple-zeta 6-311G ** basis set without any assumption. Subsequently, a σreactant-complex and a σ intermediate (Wheland intermediate) were located by the intrinsic reaction coordinate (IRC) calculation. The reaction pathway and the experimental observation lacking the kinetic isotopic effect in the title nitration were confirmed on geometries, atomic charges, energies, IR spectra and thermodynamic properties of all stationary points. The activation energy of 8.370 kJ/mol in the gas phase and the order of 1010 mol η L-1 η s-1 of rate constant were obtained for the reaction. The results both in thermodynamics and kinetics show that the electrophilic substitute mechanism is more preferable than the electron transfer mechanism of radical pairs. The solvent effect on the geometries of stationary points and the reaction mechanism were systematically studied for the nitration of benzene with nitronium by self-consistent reaction field (SCRF) technique with different dielectric constants of 5.0, 25.0, 50.0 and 78.5. It was then found that the solvent effect would depress the activation energy and finally make the formation of σ-TS without energy barrier in aqueous solution. Furthermore, the linear correlations given by charge migrations of NO2 group, dipole moments of solute, gaps of HOMO and LUMO and solvent stabilization energies in different solvents were demonstrated for both theoretically and experimentally concerned Wheland intermediate.
肖鹤鸣陈丽涛居学海姬广富
关键词:NITRATIONSOLVENTFUNCTIONAL
Theoretical Study on the Intermolecular Interactions of Tetrazole Dimers被引量:1
2005年
Tetrazole monomers (Ⅰ, Ⅱ) and all of their possible stable dimers (1, 2, 3, 4, 5, 6, 7 and 8) were fully optimized by DFT method at the B3LYP/6-311++G^** level. Among the eight dimers, there were two 1H-tetrazole dimers, three 2H-tetrazole dimers and three hetero dimers of 1H-tetrazole and 2H-tetrazole. Vibrational frequencies were calculated to ascertain that each structure was stable (no imaginary frequencies). The basis set superposition errors (BSSE) are 2.78, 2.28, 2.97, 2.75, 2.74, 2.18, 1.23 and 3.10 kJ/mol, and the zero point energy (ZPE) corrections for the interaction energies are 4.88, 4.18, 3.87, 3.65, 3.54, 3.22, 2.87 and 4.34 kJ/mol for 1, 2, 3, 4, 5, 6, 7 and 8, respectively. After BSSE and ZPE corrections, the greatest corrected intermolecular interaction energy of the dimers is -43.71 kJ/mol. The charge redistribution mainly occurs on the adjacent N-H…N atoms between submolecules. The charge transfer between two subsystems is very small. Natural bond orbital (NBO) analysis was performed to reveal the origin of the interaction. Based on the statistical thermodynamic method, the standard thermodynamic functions, heat capacities (C^0P), entropies (S^0T) and thermal corrections to enthalpy (H^0T), and the changes of thermodynamic properties from monomer to dimer in the temperature range of 200.00 K to 700 K have been obtained. 1H-tetrazole monomer can spontaneously turn into two stable dimers at 298.15 K.
ZHOU Su-Qin JU Xue-Hai XIAO He-Ming
关键词:DFT
HMX基多组分PBX结构和性能的模拟研究被引量:23
2007年
用分子动力学(MD)方法,对HMX基含少量TATB、F2311(粘结剂)和石蜡(钝感剂)的4组分PBX的结构和性能进行模拟研究。为细致考察各组分对主体炸药的作用,对2组分体系(HMX/TATB,HMX/F2311和HMX/石蜡)也进行类似的MD模拟。为深入揭示钝感机理和钝感剂的作用,还对HMX和石蜡超分子体系的相互作用进行量子化学第一性原理DFT计算。此外,对纯HMX及以它为基的多组分PBX的爆热和爆速进行了理论估算。结果表明,各PBX的弹性较纯HMX的有所改善,以粘结剂组分对主体炸药的力学性能影响最大。各组分的加入均或多或少地降低主体炸药的爆热和爆速。钝感剂与HMX的相互作用很弱,PBX的钝感性不是由电子结构因素所造成。多组分PBX的理论配方设计需综合考虑各种复杂因素。
马秀芳赵峰肖继军姬广富朱伟肖鹤鸣
关键词:分子动力学HMX感度爆速
第ⅢA族金属叠氮多聚体结构和性质的理论研究被引量:10
2005年
在DFT-B3LYP/SDD水平上计算研究了第A族金属叠氮多聚体(Me2MN3)n(n=1~3,M=Ga,Al)的结构和性质.多聚体(Me2MN3)2,3的各优化构型均为环状,通过一子体系叠氮基的α-N和另一子体系的金属Ga或Al相连.二聚体(Me2MN3)2中含M2N2平面四元环结构,三聚体(Me2MN3)3具有结合能相近的扭船式和椅式两种构象,均含M3N3六元环结构.与单体相比,多聚体的几何参数变化较大.报道了它们在不同温度下的热力学性质,发现叠氮二甲基镓和铝体系以二聚体形式存在.
夏其英肖鹤鸣居学海贡雪东
关键词:密度泛函理论热力学性质
(RDX)2和以RDX为基PBX的理论研究
<正>环三甲撑三硝胺即黑索今(hexahydro-1,3,5-trinitro-2,4,6-triazine),代号RDX,是著名的已获广泛应用的六元杂环硝胺类猛炸药。它作为单体炸药的结构、性能研究已较充分,但至今未见其...
肖继军马秀芳朱伟肖鹤鸣
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3-硝基-1,2,4-三唑-5-酮与NH_3及H_2O分子间相互作用的理论研究被引量:22
2005年
在DFT-B3LYP/6-311++G**水平上,求得3-硝基-1,2,4-三唑-5-酮(NTO)/NH3和NTO/H2O两种超分子体系势能面上5种全优化构型.经基组叠加误差(BSSE)和零点能(ZPE)校正,求得NTO与NH3和H2O的分子间最大相互作用能依次为-37.58和-30.14kJ/mol,表明NTO与NH3的分子间相互作用强于与H2O的作用.超分子体系中电子均由NH3或H2O向NTO转移,相互作用能主要由强氢键所贡献,由自然键轨道分析揭示了相互作用的本质.对优化构型进行振动分析,并基于统计热力学求得200.0~800.0K温度范围从单体形成超分子的热力学性质变化.发现由NTO和NH3形成超分子II和III在常温下可自发进行;而NTO和H2O只在低温下才能自发形成IV,V和VI超分子.
方国勇徐丽娜肖鹤鸣居学海
关键词:自然键轨道分析相互作用能B3LYP统计热力学零点能基组
NTO二聚体分子间相互作用的理论研究被引量:25
2005年
在DFT-B3LYP/6-311++G**水平上求得NTO二聚体势能面上六种优化构型和电子结构.经基组叠加误差(BSSE)和零点能(ZPE)校正,求得分子间最大相互作用能为-53.66kJ/mol.二子体系间的电荷转移很少.由自然键轨道分析揭示了相互作用的本质.对优化构型进行振动分析,并基于统计热力学求得200.0~800.0K温度范围从单体形成二聚体的热力学性质变化.发现二聚主要由强氢键所贡献,但结合能大小并不为氢键所完全决定.二聚过程在较低温度或常温下能自发进行.
徐丽娜肖鹤鸣方国勇居学海
关键词:分子间相互作用二聚体NTO自然键轨道分析统计热力学零点能
Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives被引量:26
2005年
The molecular simulations of the well-known high explosive β-HMX (cyclotetramethylene tetranitramine) anditsfluorine containing polymer-bonded explosives(PBXs) were carried out with the combination method of quantum mechanics, molecular mechanics and molecular dynamics. The atomic cluster model, containing the β-HMX molecule and the polymer molecule whose chain dimension was about the same as β-HMX’s, was fully optimized by AM1 and PM3 semi-empirical molecular orbital and molecular mechanical methods using COMPASS and PCFF force field. Then the calculated binding energy is found to be linearly correlated to each other. Molecular dynamics simulations using COM- PASS force field were performed for β-HMX crystal and the PBXs involving β-HMX and a series of fluorine containing polymers. Their elastic coefficients, moduli and Poisson’s ratios were calculated. It is found that the mechanical prop- erties of β-HMX can be effectively improved by blending with fluorine containing polymers in small amounts.
XIAOJijunFANGGuoyongJIGuangfuXIAOHeming
关键词:结合能
Cu^+和Ag^+叠氮盐晶体的周期性ab initio计算被引量:5
2005年
The energy bands,electronic structures of CuN3 and AgN3 crystallines were investigated by periodic ab initio method.The charge density projection shows that there are overlaps of isodensities between the terminal nitrogen and metallic ion,indicating that the metals and the azides are combined by covalent bonds.The crystal lattice energies are-781.05 and-840.83 kJ/mol for CuN3 and AgN3 respectively.These results approach the data obtained by Gray′s approximate method.The frontier crystal orbital mainly consists of the atomic orbital of azide′s terminal nitrogen.The energy gap for AgN3 is smaller than that of CuN3,and the highest occupied crystal orbitals of AgN-3 consist of both the atomic orbitals of the terminal nitrogen in azide and the silver ion,which facilitates the electron to leap from terminal nitrogen in azide to metallic ion directly.Hence silver azide is slightly more sensitive than copper azide.The elastic coefficients C11,C22 and C33 of CuN3 are predicted to be 96.52,96.86 and 154.06 GPa,C11 and C22 of AgN3 are 303.29 and 138.80 GPa.
居学海姬广富邱玲肖鹤鸣
关键词:INITIO电子结构感度
Theoretical Studies on Intermolecular Interactions of 4-Amino-5-nitro-1,2,3-triazole Dimers被引量:1
2006年
Seven optimized configurations and their electronic structures of 4-amino-5-nitro- 1,2,3-triazole dimers on their potential energy surface have been obtained by using density functional theory (DPT) method at the B3LYP/6-311++G** level. The maximum intermolecular interaction energy is -35.42 kJ/mol via the basis set superposition error-correction (BSSE) and zero point energy-correction (ZPE). Charge transfers between the two subsystems are small. The vibration analysis of optimized configurations was performed, and the thermodynamic property changes from monomer to dimer have been obtained with the temperature ranging from 200 to 800 K on the basis of statistical thermodynamics. It is found that the hydrogen bonds contribute to the dimers dominantly, and the extent of intermolecular interaction is mainly determined by the hydrogen bonds' strength rather than their number. The dimerization processes of Ⅳ, Ⅴand Ⅵ can occur spontaneously at 200 K.
LU Ya-Lin GONG Xue-Dong JU Xue-Hai MA Xiu-Fang XIAO He-Ming
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