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A new look on the electric spark sensitivity of nitramines

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Defence Technology（防务技术） 2020年第1期16卷 10-17页

作者： Svatopluk Zeman Ning Liu Institute of Energetic Materials Faculty of Chemical TechnologyUniversity of PardubiceCZ-43210 PardubiceCzech Republic Xi'an Modern Chemistry Research Institute Xi'anShaanxi710065China

Electric spark energy,E_(ES),for a 50%probability of initiation of the 14 nitramines was determined using a measuring instrument in which the electrodes are in direct contact with the sample.Indirectly proportional relationships were established between the logarithm of the E_(ES)values and the length of the longest N-N bond in the nitramine molecule.This finding is compatible with the mechanism of the first step in the electro-reduction of the nitramine grouping.Directly proportional relationships were found to exist between the E_(ES)values and the crystal lattice free volumes,ΔV(i.***.an increase in theΔV values increases the nitramine's resistance to electric sparks)but there were several nitramines with the opposite course of this relationship.Also a semilogarithic relationships between the E_(ES)values and a ratio of intrinsic volumes of molecule,V_(int),to theΔV values were described as well as ambiguous linear dependence between these energies and a sum of the positive and negative extremes of the molecular surface electrostatic potentials,V_(S,∑).Several nitramines studied(always the same ones)display roughly the same distribution in the coordinate systems of relationships with lengths of the longest N-N bonds,the Vint/ΔV ratio and the sum V_(S,∑)as the independent variables.It was found that,typically,such relationships start from a single identical point,in effect a point corresponding to data for a structural unit from which tho studied nitramines can be hypothetically generated,and/or are converging on another point,often the one corresponding to the data for HNIW.All the findings point to a fundamental influence of the intermolecular forces on reactivity of nitramines exposed to electric sparks.

关键词： Electric spark Free volume Initiation nitramines Sensitivity

Crystal lattice free volume and thermal decomposition of nitramines

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Defence Technology（防务技术） 2019年第1期15卷 51-57页

作者： Svatopluk Zeman Ning Liu Ahmed K.Hussein Institute of Energetic Materials Faculty of Chemical TechnologyUniversity of Pardubice Xi’an Modern Chemistry Research Institute

The linear, directly proportional, equations between the Arrhenius parameters(E_α, and log A) of the thermal decomposition and the crystal lattice free space per molecule, △V, of 22 nitramines are described. It is shown that, because of a significant limitation by the molecular structural characteristics of such compounds, they are divided into a number of partial relationships. These partial relationships divide the nitramines into a group of substances relating to dimethyl nitramine and a sub-group related to e-HNIW. These directly proportional equations mean that an increase in the △Vvalues is related to an increase in the thermal stability of the corresponding nitramines. A comparison with similar published dependencies for the impact and friction sensitivities, on the one hand, and with the relationship between the E_a values and the sum of the negative and positive extremes of molecular surface electrostatic potentials, on the other, confirms the well-known fact that intermolecular interaction in the nitramines studied plays a decisive role in the thermal reactivity of such compounds. The crystal lattice free space manifests itself here perhaps only in the solid state thermal decomposition of RDX, HMX and DINGU. This study again confirms a level of disorder in the distribution of the forces in the crystal lattice of the"common" quality of e-HNIW,compared with its "reduced sensitivity(RS)" or pure analogues.

关键词： Crystal lattice Thermal decomposition Initiation reactivity nitramines

Relationship between Electric Spark Sensitivity of Cyclic nitramines and Their Molecular Electronic Properties

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Chinese Journal of Structural Chemistry 2012年第9期31卷 1263-1270页

作者：赵建玲智春燕赵峰冯世全程新路 Institute of Atomic and Molecular Physics Sichuan University

On the basis of the structural and electronic properties of 14 different cyclic nitramine molecules, two types of formulas are employed to predict their electric spark sensitivity. One contains the minimum Mulliken charges of nitro group, the ratio of hydrogen to oxygen, and the ratio of carbon to oxygen; the other contains the lowest unoccupied molecular orbital energy, the ratio of hydrogen to oxygen, and the ratio of carbon to oxygen. Using these two types of formulas, we calculate the electric spark sensitivity of these 14 cyclic nitramine molecules, and compare them with the experimental data and previous theoretical values. And our investigations show that the former type of formula is better than the latter on predicting the electric spark sensitivity for cyclic nitramine molecules.

关键词： nitramines electric spark sensitivity Mulliken charges energetic materials

Intra-Ring Bridging:A Strategy for Molecular Design of Highly Energetic nitramines

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Chinese Journal of Chemistry 2021年第10期39卷 2857-2864页

作者： Linyuan Wen Tao Yu Weipeng Lai Jinwen Shi Maochang Liu Yingzhe Liu Bozhou Wang State Key Laboratory of Fluorine&Nitrogen Chemicals Xi'an Modern Chemistry Research InstituteXi'anShaanxi710065 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'anShaanxi 710049China

Main observation and conclusion Important progress has been made in the development of energetic molecules with high performance by computer-aided molecular design in recent years,but structural novelty of organic scaffolds is insufficient.In this work,we propose an intra-ring bridging strategy inspired by the known energetic nitramines to design novel polycyclic and cage energetic molecules.More than 100 energetic structures were designed by introducing the C—C bridges and increasing the ring size.The synthesis difficulty is considered besides the two most concerned properties of EMs,energy and safety.After a comprehensive estimation,a symmetric cage molecule labeled as 8U-30 was finally selected because of its relatively high detonation performance,and comparable impact sensitivity as well as synthetic accessibility with CL-20.Hopefully,the proposed strategy could be utilized in further molecular design to gain various scaffolds,especially cage structures,for different demands.

关键词： Molecular modeling Energetic materials Cage compounds Computational chemistry nitramines

Friction Sensitivity of nitramines. Part Ⅳ:Links to Surface Electrostatic Potentials

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含能材料 2011年第6期19卷 613-615页

作者： Zdeněk Friedl Marcela Jungová Svatopluk Zeman Adéla Husarová Faculty of Chemistry Brno University of TechnologyCZ-612 00 BrnoThe Czech Republic Institute of Energetic Materials Faculty of Chemical TechnologyUniversity of PardubiceCZ-532 10 PardubiceThe Czech Republic

The friction sensitivity(FS) of five aliphatic linear and eight cyclic nitramines has been determined and correlated with DFT B3LYP/6-31-G(d,p) // 6-311+G(d,p) positive(VS,max) and negative(VS,min) extremes of molecular surface electrostatic potentials VS(r).While there is an ambiguous relationship between the VS,max values and FS values,the decrease of FS is connected(more or less) with increase in VS,min values.

关键词： physical chemistry electrostatic potential friction nitramines sensitivity

Friction Sensitivity of nitramines. Part Ⅰ:Comparison with Impact Sensitivity and Heat of Fusion

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含能材料 2011年第6期19卷 603-606,589页

作者： Marcela Jungová Svatopluk Zeman Adéla Husarová Institute of Energetic Materials Faculty of Chemical TechnologyUniversity of PardubiceCZ-532 10PardubiceCzech Republic

Fractions of β-HMX(β-1,3,5,7-tetranitro-1,3,5,7-tetrazocane) have been used to demonstrate the mutual relationship between friction and impact sensitivities.Inclusion of an additional twelve nitramines into this scenario resulted in a series of partial relationships,which were determined from the molecular structure of these substances.It was also found that there is a relation between increasing heats of fusion of the nitramines studied and their decreasing friction sensitivities.Comparison of friction sensitivity with heats of fusion,ΔHm,tr of the studied nitramines shows that the increase in ΔHm,tr values is more or less connected with a decrease in friction sensitivity.

关键词： explosives friction heat of fusion impact nitramines

Friction Sensitivity of nitramines. Part Ⅲ:Comparison with Detonation Performance

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含能材料 2011年第6期19卷 610-612页

作者： Svatopluk Zeman Marcela Jungová Adéla Husarová Institute of Energetic Materials Faculty of Chemical TechnologyUniversity of PardubiceCZ-532 10 PardubiceCzech Republic

The friction sensitivities(FS) of five linear and eight cyclic nitramines have been determined.These FS values were compared with the respective detonation velocities,D,and with the dimensionless ratio created by relating the heat of explosion,Qreal,to the activation energy,Ea,of non-autocatalyzed thermal decomposition of the explosives concerned.For the nitramaines studied,these comparisons show a general trend of FS decreasing with increasing energy content.

关键词： friction detonation heat of explosion nitramines

Effect of energy content of the nitraminic plastic bonded explosives on their performance and sensitivity characteristics

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Defence Technology（防务技术） 2019年第4期15卷 488-494页

作者： Svatopluk Zeman Ahmed K. Hussein Marcela Jungova Ahmed Elbeih Institute of Enegetic Materials Faculty of Chemical Technology University of Pardubice CZ-532 10 Pardubice Czechia Military Technical College Kobry Elkobbah Cairo Egypt

Information about the forty nine nitraminic plastic bonded explosives(PBXs)and different nitramines were collected.Fillers of these PBXs are nitramines 1,3,5-trinitro-1,3,5-triazinane(RDX)and β-1,3,5,7-tetranitro-1,3,5-tetrazocane(β-HMX),cis-1,3,4,6-tetranitro-octahydroimidazo-[4,5-d]imidazole(bicyclo-HMX,BCHMX)and e-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(e-HNIW,CL-20)which are bonded by polyfluoro-elastomers,polydimethyl-siloxane,poly-glycidyl azide,polyisobutylene,polystyrene-butadiene,poly-acrylonitrile-butadiene and hydroxyl-terminated polybutadiene in addition to a melt cast compositions based on 2,4,6-trinitrotoluene.For thirty two of these PBXs the relationships are specified and analyzed between heats of their combustion and relative explosive strengths;by means of these relationships it might be possible to estimate,which groupings in the macromolecule of binder could be liable to their primary fission in the PBXs initiation.Similarly,for forty two of these explosives,the relationships are described and analyzed between their enthalpies of formation and impact sensitivities;here is especially attention paid to PBXs filled by BCHMX.Specific rate constants from Vacuum Stability Test(VST)of four nitramines and twenty PBXs are introduced into relationships with their enthalpies of formation.Regarding to all the mentioned cases,increasing of energy content of the studied explosives leads to increase of the relative explosive strength or initiation reactivity,respectively.Exception with the opposite trend,the outputs of VST are for BCHMX,where in PBXs are matrices with the esteric plasticizers or the energetic poly-glycidyl azide.Admixture of RDX or HMX,respectively,into the BCHX PBXs gives ternary PBXs whose thermal stability,in the sense of applied VST,is higher comparing to the original binary explosives.

关键词： Enthalpy Explosive strength Combustion nitramines PBX Thermal stability

Quire Interaction of Certain Nitramine Type Explosives with Proton--A DFT Study

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火炸药学报 2017年第1期40卷 1-6页

作者： Lemi Türker Department of Chemistry Middle East Technical University Ankara Turkey 06231

The composites of certain nitramine type explosives,TETRYL,RDX and EDNA,with proton in vacuum have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p)(restricted and unrestricted).The results indicate that unexpectedly hydrogen molecule production occurs by the interaction of proton and a hydrogen of CH3(TETRYL)and CH2(RDX and EDNA)groups.As a result,a carbocation is generated on the explosive molecules.Thereafter,TETRYL which potentially has many protonation sites were investigated in more detail in vacuum and aqueous conditions.The data reveals that the composite system(TETRYL+proton)is less stable than TETRYL protonated on nitramine NH or oxygen of the nitro groups.

关键词： nitramines TETRYL RDX EDNA proton DFT