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Defence Technology（防务技术） 2022年第7期18卷 1148-1155页

作者： Anatoly G.Korepin Natalia M.Glushakova David B.Lempert Anatoly I.Kazakov Gennady V.Shilov Denis V.Korchagin Vadim M.Volokhov Elena S.Amosova Sergey M.Aldoshin Institute of Problems of Chemical Physics Ac.Semenov Avenue 1Chernogolovka142432Russian Federation

The work addresses to the study of the molecular and crystal structure and properties of a new energyintensive compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine(NBTAT),first obtained by the authors in 2020.NBTAT compound crystallizes in the monoclinic system,space group P2(1)/n,density at room temperature 1.939 g/cm^(3).The energies of crystal packing and pairwise intermolecular interactions in NBTAT and its unnitrated analogue BTAT were calculated,and their comparative analysis was carried out.The enthalpy of formation of NBTAT molecules was calculated by quantum-chemical methods using Gaussian 09,and the enthalpy of formation of NBTAT in the solid phase(618 kJ/mol)was estimated.The energy capabilities of NBTAT as an oxidizer of solid composite propellants are estimated.It is shown that in metal-free compositions NBTAT is significantly superior to ammonium perchlorate(AP),dinitramide ammonium salt(ADN),HMX,BTAT at all stages of rocket systems,and is comparable to the superdense CL-20 yielding to the latter at the lower stages and slightly winning at the upper stages.

关键词： Nitrogen heterocycles Quantum chemistry Enthalpy of formation 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine Crystal structure Energetic ability

Si-As合金平界面凝固过程实验数据的新阐释（英文）

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Transactions of Nonferrous Metals Society of China 2015年第8期25卷 2797-2806页

作者： S.L.SOBOLEV Institute of Problems of Chemical Physics Academy of Sciences of Russia

建立一个分析模型来描述Si-As合金在测得的界面速率范围内的凝固过程。分析表明:在低界面速率下,凝固发生在初始瞬态。因考虑了在高界面速率下的局部非平衡效应和在低界面速率下的稳态效应,这个模型与实验数据吻合较好。局部非平衡扩散... 详细信息

建立一个分析模型来描述Si-As合金在测得的界面速率范围内的凝固过程。分析表明:在低界面速率下,凝固发生在初始瞬态。因考虑了在高界面速率下的局部非平衡效应和在低界面速率下的稳态效应,这个模型与实验数据吻合较好。局部非平衡扩散效应缩小了初始瞬态过程,并导致了高界面速率下的无扩散凝固。

关键词：合金凝固初始瞬态局部非平衡扩散双曲线扩散方程 Si-As合金无扩散固化完全溶质截留

快速凝固中局部非平衡溶质截留的分析模型(英文)

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Transactions of Nonferrous Metals Society of China 2012年第11期22卷 2749-2755页

作者： S. L. SOBOLEV Institute of Problems of Chemical Physics Academy of Sciences of Russia Chernogolovka Moscow Region 142432 Russia

对二元合金快速凝固过程中的局部非平衡扩散模型(LNDM)进行改进。改进的模型考虑了熔体中溶质浓度和溶质通量流场与局部平衡的偏差。采用双曲函数扩散方程求得了熔体中溶质浓度和通量的准确解。结果表明,对任何固?液界面的动力学,当有... 详细信息

对二元合金快速凝固过程中的局部非平衡扩散模型(LNDM)进行改进。改进的模型考虑了熔体中溶质浓度和溶质通量流场与局部平衡的偏差。采用双曲函数扩散方程求得了熔体中溶质浓度和通量的准确解。结果表明,对任何固?液界面的动力学,当有效扩散系数DbLNDM→0和在v→vDb发生完全溶质截留KLNDM(v)→1时,凝固过程将由扩散控制转变为完全的热控制。非扩散凝固和完全溶质截留的临界参数为在溶体中的扩散速度vDb,考察了不同界面动力学途径的溶质截留模型。

关键词：二元合金溶质截留快速凝固局部非平衡扩散双曲扩散方程溶质浓度溶质通量流场

Preface to Special Issue on Celebrating the 70th Anniversary of Dalian institute of chemical physics, Chinese Academy of Sciences

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Chinese Journal of Catalysis 2019年第11期40卷 1589-1590页

作者：李灿张涛刘中民 Chinese Journal of Catalysis Dalian institute of chemical physics Chinese Academy of Sciences

The 70th anniversary of Dalian institute of chemical physics (DICP), Chinese Academy of Sciences (CAS), has been celebrating in various ways through the year of 2019. DICP was established with the name of Scientific Research institute of Dalian University on March 19, 1949, which is even a little earlier than the foundation of the People's Republic of China (October 1, 1949). Since then, the name of the institute has changed several times in order to fulfill the assigned regional and national research mission. In 1970, the institute was named as the “Dalian institute of chemical physics, Chinese Academy of Sciences”.

关键词： several times a little China Foundation

Energetic Abilities of Solid Composite Propellants Based on 3,4,5-Trinitropyrazole and Ammonium Dinitramide

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火炸药学报 2016年第3期39卷 17-20页

作者： LEMPERT David B. CHUKANOV Nikita SHU Yuan-jie Institute of Problems of Chemical Physics Russian Academy of SciencesMoscow 142432Russia Xi′an Modern Chemistry Research institute Xi′an 710065China

The investigation aims at the expansion of the basis of formulations of solid composite propellants by introducing new compositions with lower sensitivity to mechanic impact and improved thermal stability.The formulations based on trinitropyrazole(TNP)contains a binder(a hydrocarbon or active one),aluminum and inorganic oxidizer ADN.The results show that a binary formulation TNP+active binder(18%-19%)(volume fraction)with no metal is well designed which would achieve high specific impulse(at Pc∶Pa=40∶1)of 248s,high density of 1.80g/cm3 and combustion temperature Tcabout 3 450K.In terms of energy,metal-free compositions with TNP lose a bit to those with HMX,only if HMX fraction in formulation is higher than 45%-50%.

关键词： solid composite propellants specific impulse 3,4,5-trinitropyrazole TNP binder ammonium dinitramide ADN

Dependence of Specific Impulse of Metal-free Formulations on CHNO-oxidizer′s Element Content and Enthalpy of Formation

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火炸药学报 2015年第4期38卷 1-4页

作者： David B.LEMPERT Institute of Problems of Chemical Physics of Russian Academy of Sciences Semenov av.1ChernogolovkaMoscow Region 142432 Russia

It is shown that it is not correct to estimate energetic characteristics of different compounds of solid composite propellants by evaluation of the specific impulse values of these components serving as an only component in the formulation.Such an approach may turn the researcher to a wrong conclusion.One has to compare compound′s potential in formulations close to real,e.***.at least with necessary amount of binders.Dependences of specific impulse upon element content of highenthalpy CHNO oxidizer,its enthalpy of formation,and kind of binder have been found.

关键词： solid composite propellants high-enthalpy oxidizer energetic parameters estimation specific impulse

Influence of structural factors on the strength properties of aluminum alloys under shock wave loading

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Matter and Radiation at Extremes 2018年第4期3卷 145-158页

作者： S.V.Razorenov Institute of Problems of Chemical Physics RAS ChernogolovkaRussia National Research Tomsk State University TomskRussia

The results of measurements of the strength characteristics-Hugoniot elastic limit and spall strength of aluminum and aluminum alloys in different structural states under shock wave loading are presented.Single-crystals and polycrystalline technical grade aluminumА1013 and aluminum alloysА2024,АА6063Т6,А1421,A7,А7075,А3003,A5083,АА1070 in the initial coarse-grained state and ultrafine-grained or nanocrystalline structural state were investigated.The refinement of the grain structure was carried out by different methods of severe plastic deformation such as Equal Chanel Angular Pressing,Dynamic Channel Angular Pressing,High-Pressure Torsion and Accumulative Roll-Bonding.The strength characteristics of shock-loaded samples in different structural states were obtained from the analysis of the evolution of the free surface velocity histories recorded by means of laser Doppler velocimeter VISAR.The strain rates before spall fracture of the samples were in the range of 10^(4)-10^(5 )s^(-1),the maximum pressure of shock compression did not exceed 7 GPa.The results of these studies clearly demonstrate the influence of structural factors on the resistance to high-rate deformation and dynamic fracture,and it is much less than under the static and quasi-static loading.

关键词： Aluminum alloys Shock wave loading Ultrafine-grained structure Dynamic strength properties

Kinetic of Transport of Technogenic Ecotoxicants through Model Membranes

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Journal of Environmental Protection 2010年第4期1卷 410-419页

作者： Elena A. Saratovskikh Boris L. Psikha Institute of Problems of Chemical Physics Russian Academy of Sciences

The kinetics of ecotoxicant transport through the membrane was studied. The ecotoxicants studied were pecticides widely used in agriculture: lontrel (clopyralid), sencor (metribuzin), basagran (bentazon), roundup (glyphosate), kusagard (alloxydim sodium), and sethoxydim, as well as lontrel complexes with cobalt and copper. All compounds considered penetrate through the model phosphatidylcholine liposomal membranes. The transfer rate was monitored by fluorescence quenching of ?-ATP inside the liposomes. The mathematical model for the process was proposed, and the mass transfer rates were calculated. The octanol/water partition constants were determined. All the compounds con- sidered were shown to accumulate in the fatty layer. The kinetics of their accumulation was studied, and the rates of accumulation in the nonpolar phase were calculated, which correlate with the complexation constants of the same compounds. Bioaccumulation of the toxicants is caused by the formation of complexes with the fatty phase (lipid part) of the cellular membranes. The toxicants under study transferred into the nonpolar phase with a considerable rate dur- ing the whole observation time, namely, 18 months.

关键词： Ecotoxicant Pesticides Liposomal Membranes Mass Transfer Constants Lipophilicity Bioaccumulation Octanol/Water Partition (Koct/H2O)

Interaction of Hemoglobin with Binuclearcationic Tetranitrosyl Iron Complex with Penicillamine. Cations Binding Sites

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Advances in Biological Chemistry 2015年第3期5卷 169-178页

作者： Lidia Syrtsova Natalia Sanina Boris Psikha Ildar Tukhvatullin Natal’ja Shkondina Olesia Pokidova Alexander Kotelnikov Institute of Problems of Chemical Physics of the Russian Academy of Sciences Moscow Region Russian Federation

In this paper, the kinetics of the interaction of the nitrosyl iron complex with the ligands penicillamine [Fe2(SC5H11NО2)2(NO)4]SO4·5H2O (I) with deoxyhemoglobin (Hb) was studied. The kinetic modeling method defined the number of binding (I) molecules and equilibrium constant of the coupling reaction of (Biomedicine, Iron-Sulfur Cluster, Ligand Binding, Heme, Nitric Oxide ) with Hb (Ks). At equimolar concentrations of (I) and Hb (2 × 10−5 M), the Hb molecule binds only one (I) with Ks equal to 4.3 × 107 M−1. When increasing the (Biomedicine, Iron-Sulfur Cluster, Ligand Binding, Heme, Nitric Oxide ) concentration, the number of binding sites of Hb increases and Ks decreases. These results are analyzed in accordance with the data on the existence of cations binding sites in Hb.

关键词： Biomedicine Iron-Sulfur Cluster Ligand Binding Heme Nitric Oxide

Vibrational Nonequilibrium in the Hydrogen-Oxygen Reaction at Different Temperatures

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Journal of Modern physics 2014年第16期5卷 1806-1829页

作者： Oleg V. Skrebkov Theoretical Department Institute of Problems of Chemical Physics Russian Academy of Sciences Chernogolovka Russia

A theoretical model of chemical and vibrational kinetics of hydrogen oxidation is suggested based on the consistent account for the vibrational nonequilibrium of HO2 radical which forms in result of bimolecular recombination H + O2 = HO2 in the vibrationally excited state. The chain branching H + O2 = O + OH and inhibiting H + O2 + M = HO2 + M formal reactions are considered (in the terms of elementary processes) as a general multi-channel process of forming, intramolecular energy redistribution between modes, relaxation, and monomolecular decay of the comparatively long-lived vibrationally excited HO2 radical which is capable to react and exchange of energy with another components of the mixture. The model takes into account the vibrational nonequilibrium for the starting (primary) H2 and O2 molecules, as well as the most important molecular intermediates HO2, OH, O2(1D), and the main reaction product H2O. The calculated results are compared with the shock tube experimental data for strongly diluted H2-O2 mixtures at 1000 T p < 4 atm. It is demonstrated that this approach is promising from the standpoint of reconciling the predictions of the theoretical model with experimental data obtained by different authors for various compositions and conditions using different methods. It is shown that the hydrogen-oxygen reaction proceeds in absence of vibrational equilibrium, and the vibrationally excited HO2 radical acts as a key intermediate in the principally important chain branching process. For T < 1500 K, the nature of hydrogen-oxygen reaction is especially nonequilibrium, and the vibrational nonequilibrium of HO2 radical is the essence of this process.

关键词： Gas Phase Hydrogen-Oxygen Reaction chemical Kinetics Vibrational Relaxation Electronically Excited States