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The Natural Law of Transition of a Charged Particle into a Compound State under the Action of an Electroscalar Field
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作者 Oleg Antonovich Zaimidoroga 《Journal of Modern Physics》 2016年第15期2188-2204,共17页
This article is the continuation of article [1] where the experimental facts of observation of the electroscalar radiation in the spectrum of the Sun have been presented [2]. This radiation comes into the world having... This article is the continuation of article [1] where the experimental facts of observation of the electroscalar radiation in the spectrum of the Sun have been presented [2]. This radiation comes into the world having a long wavelength, being longitudinal and extraordinarily penetrating. In accordance with the principle of least action, the Lagrangian of the electroscalar field and the tensor of energy-moment are determined using the variation the potential and coordinates. The equation of motion the charged particle in electroscalar field is determined and the energy of particle has the negative sign with respect to the mechanical energy of particle and the energy of electromagnetic field. So, this is decreasing the electrical potential of particle during the propagation. The electroscalar energy of charged particle and field’s force acting on the particle during their motion change the particle’s electrical status which, in its turn, may trigger the transition of the particle into a compound state during interaction with any object. Due to the continuity this process can lead the particle to the state which enters into a compound state with a negative energy for a different particle’s velocity. This state is the physical vacuum’s state. Analysis of the solar spectrum demonstrates that scattering and absorption of electroscalar wave go on the cavities of solids. The spreading out of electroscalar field obeys to the law of plane wave and the transfer the energy and information can occur in vacuum and any medium. 展开更多
关键词 Equation of Motion of Electroscalar Field Tensor Energy-Moment of Electroscalar Field Natural Law of Particle’s Transition into a compound state Physical Vacuum
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ONE-CELL-STATE METHOD FOR DETERMINATION OF ELECTRONIC STRUCTURE OF INTERMETALLIC COMPOUNDS 被引量:2
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作者 Gao Yingjun , Chen Zhenhua , Huang Peiyun and Zhong Xiaping Institute of Nonequilibrium Materials, Central South University of Technology, Changsha 410083, P. R. China Physical Department, Guangxi University, Nanning 530004, P 《中国有色金属学会会刊:英文版》 CSCD 1998年第4期19-24,共6页
INTRODUCTIONInrecentyears,thePauling’svalencebond(VB)theoryhasbenmadeagreatprogresindesigninganddeterminingt... INTRODUCTIONInrecentyears,thePauling’svalencebond(VB)theoryhasbenmadeagreatprogresindesigninganddeterminingtheatomicstate,and... 展开更多
关键词 ONE cell state METHOD INTERMETALLIC compound ELECTRONIC STRUCTURE charge transfer Al 3Li
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SOLID STATE PHOTOREACTION OF N-HETERO-CYCLIC COMPOUNDS
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作者 Ji Ben MENG Wen Guang WANG Yong Mei WANG Hong Gen WANG Department of Chemistry and Central Laboratory,Nankai University Tianjin 300071 《Chinese Chemical Letters》 SCIE CAS CSCD 1993年第2期115-118,共4页
Photochemical reactions of 3-methylindole,carbazole,benzimidazole with fused polycyclic aromatic hydrocarbons in solid state were investigated,The structures of 4 new compounds were confirmed by IR,UV,\+1HNNR,MS and e... Photochemical reactions of 3-methylindole,carbazole,benzimidazole with fused polycyclic aromatic hydrocarbons in solid state were investigated,The structures of 4 new compounds were confirmed by IR,UV,\+1HNNR,MS and elemental analysis.The structure of compounds 3.6 was established by X-ray crystallography. 展开更多
关键词 IR SOLID state PHOTOREACTION OF N-HETERO-CYCLIC compoundS PPM KBR
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A Green and Facile Solid-state Synthesis Method for the Preparation of Diazenecarboxamide Azo Compounds with Potassium Ferricyanide and Sodium Hydroxide System
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作者 WanXinXUE JianPingLI YuLuWANG 《Chinese Chemical Letters》 SCIE CAS CSCD 2004年第10期1137-1139,共3页
Eleven new-typed azo compounds were synthesized in good yields by dehydrogenating the corresponding aryl substituted semicarbazides using potassium ferricyanide and sodium hydroxide system under solid-state conditions.
关键词 Diazenecarboxamides azo compounds potassium ferricyanide solid-state synthesis.
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Coexistence of Polaronic States and Superconductivity in Iron-Pnictide Compound Ba_2Ti_2Fe_2As_4O
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作者 Li-Yuan Rong Xun Shi +9 位作者 Pierre Richard Yun-Lei Sun Guang-Han Cao Xiang-Zhi Zhang Jun-Zhang Ma Ming Shi Yao-Bo Huang Tian Qian Hong Ding Ren-Zhong Tai 《Chinese Physics Letters》 SCIE CAS CSCD 2018年第5期119-122,共4页
The electronic structure of iron-pnictide compound superconductor Ba_2Ti_2Fe_2As_4O, which has metallic intermediate Ti_2O layers, is studied using angle-resolved photoemission spectroscopy. The Ti-related bands show ... The electronic structure of iron-pnictide compound superconductor Ba_2Ti_2Fe_2As_4O, which has metallic intermediate Ti_2O layers, is studied using angle-resolved photoemission spectroscopy. The Ti-related bands show a‘peak-dip-hump' line shape with two branches of dispersion associated with the polaronic states at temperatures below around 120 K. This change in the spectra occurs along with the resistivity anomaly that was not clearly understood in a previous study. Moreover, an energy gap induced by the superconducting proximity effect opens in the polaronic bands at temperatures below T_c(~21 K). Our study provides the spectroscopic evidence that superconductivity coexists with polarons in the same bands near the Fermi level, which provides a suitable platform to study interactions between charge, lattice and spin freedoms in a correlated system. 展开更多
关键词 Ti As Coexistence of Polaronic states and Superconductivity in Iron-Pnictide compound Ba2Ti2Fe2As4O Fe BA
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STUDIES ON SOLID STATE REACTIONS OF COORDINATION COMPOUNDS(LXⅡ)Solid state synthesis and crystal structure of the complex ICu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)CIJ·0.5CS_2
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作者 Shi An BAO Jian Ping LANG Xin Quan XIN Coordination Chemistry Institute,Nanjing University,Nanjing 210008Kai Bei YU Chengdu Center of Analysis and Measurement,Academica Sinica,Chengdu 610015 《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第12期1027-1028,共2页
[Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15c... [Cu_(0.84)Au_(0.16)(PPh_3)_2(SC(Ph)NHPh)Cl]·0.5CS_2=,Mr=895.79,monoclinic,space group P2_1/a,a=17.231(3),b=14.611(2),c=18.000(3) ,β=105.56(2)°,V=4365(1) ~3, Z=4,D_c=1.37g/cm^3.,λ(MoK_α)=0.71073 ,μ=12.15cm^(-1),F(000)=1855,R=0.052, R_W=0.045 for 3930 observed reflections with Ⅰ>1.5σ(Ⅰ).The central metal atom has a dis. torted tetrahedral geometry with bond lengths Cu-S=2.384(2) (Au-S=2.389(4)), Cu-Cl=2.481(3)(Au-Cl=2.474(1))and Cu-P=2.269(2)-2.289(2)(Au-P=2.270(4)-2.279(4)) . 展开更多
关键词 STUDIES ON SOLID state REACTIONS OF COORDINATION compoundS CS Ph)NHPh)CIJ AU LX PPh3 Solid state synthesis and crystal structure of the complex ICu SC
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四川麸醋醅中功能芽孢杆菌的分离鉴定及发酵性能评价
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作者 武雨薇 帖余 +5 位作者 唐之兴 朱海燕 李宇薇 朱文优 王新惠 尹礼国 《食品工业科技》 北大核心 2025年第2期122-131,共10页
芽孢杆菌作为四川麸醋发酵过程中重要的功能微生物,对稳定麸醋品质具有积极意义。本研究从四川麸醋醅中筛选、分离部分功能芽孢杆菌,通过生理生化试验、16S rRNA测序对菌株进行鉴定,对筛选鉴定的菌株进行耐酸、耐乙醇、耐温的发酵性能... 芽孢杆菌作为四川麸醋发酵过程中重要的功能微生物,对稳定麸醋品质具有积极意义。本研究从四川麸醋醅中筛选、分离部分功能芽孢杆菌,通过生理生化试验、16S rRNA测序对菌株进行鉴定,对筛选鉴定的菌株进行耐酸、耐乙醇、耐温的发酵性能研究。结果表明共筛选出5株发酵优良的芽孢杆菌,分别为库氏类芽孢杆菌BA-6(Paenibacillus cookii)、贝莱斯芽孢杆菌BA-9(Bacillus velezensis)、热带芽孢杆菌BB-5(Bacillus tropicus)、枯草芽孢杆菌BB-13(Bacillus subtilis)、Calidifontibacillus erzurumensis BC-11,且该5株芽孢杆菌在30~40℃,pH5~7条件下能较好生长(OD_(600)=0.23~0.52),具有一定的环境耐受性。部分芽孢杆菌水解蛋白(B. velezensis BA-9蛋白水解圈:3.7±0.3)和淀粉(P. cookie BA-6淀粉水解圈:3.8±0.5)的能力较强。为了进一步探究其在麸醋酿造中的应用,将芽孢杆菌与巴氏醋杆菌进行模拟混合固态发酵,研究表明,接种P. cookie BA-6、B. velezensis BA-9、C. erzurumensis BC-11可提高总酸、乳酸、乙酸、挥发性风味物质(苯甲醇、异戊醇、苯乙醇、愈创木酚等)含量,从而有效提升醋醅发酵品质。综上所述,本研究筛选的5株芽孢杆菌有利于醋醅发酵过程风味物质形成,研究结果为麸醋强化发酵提升其品质奠定理论基础。 展开更多
关键词 四川麸醋 醋醅 芽孢杆菌 固态发酵 风味物质
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BaSi_(2)O_(2)N_(2):Eu^(2+),Mn^(2+)荧光粉的制备及对Eu^(2+)晶体学格位的讨论
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作者 王江涛 李媛媛 +3 位作者 曹智 李郎楷 马保亮 王浩浩 《新疆师范大学学报(自然科学版)》 2025年第2期45-49,共5页
文章采用两步固相法制备了BaSi_(2)O_(2)N_(2):Eu^(2+),Mn^(2+)荧光粉,利用荧光光谱仪(PL)、扫描隧道显微镜(SEM)和X射线衍射仪(XRD)对所制备样品的荧光性能、颗粒表面形貌和晶体结构进行研究。其光谱呈现Eu^(2+)的d-f跃迁的宽谱带特性... 文章采用两步固相法制备了BaSi_(2)O_(2)N_(2):Eu^(2+),Mn^(2+)荧光粉,利用荧光光谱仪(PL)、扫描隧道显微镜(SEM)和X射线衍射仪(XRD)对所制备样品的荧光性能、颗粒表面形貌和晶体结构进行研究。其光谱呈现Eu^(2+)的d-f跃迁的宽谱带特性,发射光谱峰值为490 nm,激发光谱覆盖了370~470 nm,与蓝光和近紫外光LED芯片的激发波长相匹配。Mn^(2+)的掺杂并未改变BaSi_(2)O_(2)N_(2):Eu^(2+)的发光谱形和晶体结构,但是增强了Eu^(2+)的发光强度,当Mn^(2+)的掺杂浓度为0.02 mol时,其发光强度提高了46%;所制备荧光粉表面形貌呈无规则状。通过UITERT经验公式讨论了Eu^(2+)在BaSi_(2)O_(2)N_(2):Eu^(2+)中的晶体学格位,所计算的理论值489 nm与实验观测值490 nm相近。 展开更多
关键词 氮(氧)化物 稀土掺杂 固相反应法 晶体学格位
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Phase formation with NaZn_(13) structure in metamagnetic La(Fe_(1–x)Co_x)_(11.9)Si_(1.1) compounds 被引量:1
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作者 张虎 鲍博 +4 位作者 史普辑 傅斌 龙毅 常永勤 万发荣 《Journal of Rare Earths》 SCIE EI CAS CSCD 2008年第5期727-730,共4页
The effects of different annealing conditions on the phase formation with NaZn13 structure were investigated in La(Fe1-xCox)11.9Si1.1 (x=0.068) compounds. It was found that the 1:13 phase was not formed directly ... The effects of different annealing conditions on the phase formation with NaZn13 structure were investigated in La(Fe1-xCox)11.9Si1.1 (x=0.068) compounds. It was found that the 1:13 phase was not formed directly from the melt upon cooling but via a peritectic reaction between the pro-peritectic γ-Fe and the La-rich phase. Annealing temperature was very important for the formation of 1:13 phase. Ice water was confirmed to be a preferable quenching medium. La(Fe1-xCox)11.9Si1.1 (x=0.068) compounds with almost single 1:13 phase were obtained at 1473 K after 15 d. 展开更多
关键词 rare earth alloys and compounds solid state reactions MAGNETOCALORIC X-ray diffraction
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Estimation and Prediction of Bioconcentration Factors of Nonionic Organic Chemicals in Fish by Electrotopological State Indices and Structural Parameter 被引量:8
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作者 冯长君 杨伟华 沐来龙 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2008年第5期575-587,共13页
Based on the characteristics of atom types, Hall's electrotopological state indices (En) are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, ... Based on the characteristics of atom types, Hall's electrotopological state indices (En) are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter (G) is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor (BCF) and En, is expressed as: 1gBCF = -0.283 + 1.246G + 0.079E42 + 0.351E9- 0.063E17 (n' = 122, R = 0.967, F = 425.636, s = 0.394), which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship (QSPR/QSAR) research. 展开更多
关键词 nonionic organic compound bioconcentration factor electrotopologicai state index structure parameter QSAR
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An Efficient Solid State Method for Deoximation under Mild Conditions 被引量:3
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作者 Wang ZHOU Qian He LI Sha PENG 《Chinese Chemical Letters》 SCIE CAS CSCD 2006年第12期1559-1562,共4页
Oximes of ketones and aldehydes are efficiently converted to the corresponding carbonyl compounds, using a combination of NaHSO4.H20 and paraformaldehyde in good to excellent yields under solid state conditions at roo... Oximes of ketones and aldehydes are efficiently converted to the corresponding carbonyl compounds, using a combination of NaHSO4.H20 and paraformaldehyde in good to excellent yields under solid state conditions at room temperature for 10 minutes. 展开更多
关键词 Solid state DEOXIMATION OXIME carbonyl compound.
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Synthesis and Sintering of ZrNiSn-based Half-Heusler Compounds
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作者 QiangSHEN LianmengZHANG +2 位作者 LidongCHEN TakashiGOTO ToshioHIRAI 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2003年第5期511-512,共2页
In contrary to the commonly used arc melting method, samples in the present paper were prepared by the solid state reaction from elemental powders at 1173 K under a flowing Ar atmosphere for 96-168 h. The constituent ... In contrary to the commonly used arc melting method, samples in the present paper were prepared by the solid state reaction from elemental powders at 1173 K under a flowing Ar atmosphere for 96-168 h. The constituent phases and the elemental compositions were determined and shown that the samples were of single phase and stoichiometry. Then the spark plasma sintering technique was used to consolidate them. It is found that, dense ZrNiSn-based compounds with fine grain size and homogeneous microstructure were achieved under the condition of 1123 K/40 MPa/25 min. 展开更多
关键词 ZRNISN Half-Heusler compounds Solid state reaction Spark plasma sintering
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Effects of Solid-State Reaction Synthesis Processing Parameters on Thermoelectric Properties of Mg_2Si 被引量:2
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作者 姜洪义 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2004年第2期55-56,共2页
The Mg_(2)Si-matrix thermoelectric material was synthesized by low temperature solid-state reaction.This paper studies the effects of holding time and reaction temperature on the particle size and the properties of th... The Mg_(2)Si-matrix thermoelectric material was synthesized by low temperature solid-state reaction.This paper studies the effects of holding time and reaction temperature on the particle size and the properties of the material,and also studies effects of doping elemental Sb,Te and their doping seqence on the properties of the material.The result shows that excessively high temperature and elongated holding time of solid-state reaction are harmful,there is a range of particle size to ensure optimum properties and the doping sequence of Sb or Te without influencing the properties. 展开更多
关键词 solid-state reaction processing parameters Mg_2Si based compounds
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硫化温度及硫化程度对NR/BR共混胎面胶性能的影响
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作者 樊斌斌 刘豫皖 王小娟 《特种橡胶制品》 CAS 2024年第2期37-40,共4页
研究了硫化温度及硫化程度对天然橡胶(NR)/顺丁橡胶(BR)共混胎面胶性能的影响。结果表明,当硫化程度在90%~105%且硫化温度为145℃时,硫化程度对硫化胶60℃下tanδ及耐磨性等的影响较小;当硫化温度为155℃时,硫化程度对硫化胶60℃下tan... 研究了硫化温度及硫化程度对天然橡胶(NR)/顺丁橡胶(BR)共混胎面胶性能的影响。结果表明,当硫化程度在90%~105%且硫化温度为145℃时,硫化程度对硫化胶60℃下tanδ及耐磨性等的影响较小;当硫化温度为155℃时,硫化程度对硫化胶60℃下tanδ及耐磨性等的影响较大;145℃硫化胶苛刻条件下耐磨性较好,155℃硫化胶一般条件下耐磨性较好;硫化温度为155℃时,硫化程度可控制在95%~100%,其硫化胶60℃下tanδ达到145℃硫化胶同样效果。 展开更多
关键词 硫化温度 硫化程度 胎面胶 NR BR
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Robust controller design for compound control missile with fixed bounded convergence time 被引量:4
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作者 YUN Yuhang TANG Shengjing +1 位作者 GUO Jie SHANG Wei 《Journal of Systems Engineering and Electronics》 SCIE EI CSCD 2018年第1期116-133,共18页
A robust controller for bank to turn(BTT) missiles with aerodynamic fins and reaction jet control system(RCS) is developed based on nonlinear control dynamic models comprising couplings and aerodynamic uncertainties. ... A robust controller for bank to turn(BTT) missiles with aerodynamic fins and reaction jet control system(RCS) is developed based on nonlinear control dynamic models comprising couplings and aerodynamic uncertainties. The fixed time convergence theory is incorporated with the sliding mode control technique to ensure that the system tracks the desired command within uniform bounded time under different initial conditions. Unlike previous terminal sliding mode approaches, the bound of settling time is independent of the initial state, which means performance metrics like convergence rate can be predicted beforehand. To reduce the burden of control design in terms of robustness, extended state observer(ESO) is introduced for uncertainty estimation with the output substituted into the controller as feedforward compensation. Cascade control structure is employed with the proposed control law and therein the compound control signal is obtained.Afterwards, control inputs for two kinds of actuators are allocated on the basis of their inherent characteristics. Finally, a number of simulations are carried out and demonstrate the effectiveness of the designed controller. 展开更多
关键词 reaction jet control compound control fixed bounded convergence time sliding mode control extended state observer(ESO)
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太赫兹波化合物半导体材料研究进展
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作者 时翔 《电子元件与材料》 CAS 北大核心 2024年第10期1167-1180,共14页
继微波、毫米波技术之后,太赫兹(THz)波技术已被证实在下一代探测与通信领域具有重要的应用前景。作为微波、毫米波芯片衬底材料主流的Ⅲ-Ⅴ族化合物半导体材料,正逐渐成为太赫兹单片集成电路(TMIC)材料科学的研究热点。本文介绍了以砷... 继微波、毫米波技术之后,太赫兹(THz)波技术已被证实在下一代探测与通信领域具有重要的应用前景。作为微波、毫米波芯片衬底材料主流的Ⅲ-Ⅴ族化合物半导体材料,正逐渐成为太赫兹单片集成电路(TMIC)材料科学的研究热点。本文介绍了以砷化镓(GaAs)、磷化铟(InP)、氮化镓(GaN)为代表的化合物半导体材料在TMIC制造领域的研究与应用进展,分析了国内外研究现状与未来发展趋势。 展开更多
关键词 太赫兹 化合物半导体 综述 集成电路 固态技术
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Solid-liquid state pressure bonding of Si_3N_4 ceramics with aluminum based alloys and its mechanism
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作者 邹贵生 吴爱萍 任家烈 《中国有色金属学会会刊:英文版》 CSCD 2001年第2期177-182,共5页
Solid liquid state pressure bonding of Si 3N 4 ceramics with aluminum based alloys, which contain a small amount of intermetallic compounds Al 3Ti or Al 3Zr, was investigated. With this new method, the heat resistant ... Solid liquid state pressure bonding of Si 3N 4 ceramics with aluminum based alloys, which contain a small amount of intermetallic compounds Al 3Ti or Al 3Zr, was investigated. With this new method, the heat resistant properties of the bonding zone metal are improved, and the joints’ strengths at high temperature is increased. The joints’ shear strength at room temperature and at 600 ℃ reach 126~133 MPa and 32~34 MPa, respectively, with suitable bonding pressure. The reaction between aluminum and Si 3N 4 ceramics, which produces Al Si N O type compounds is the dominant interfacial reaction, while the reactions between the second active element Ti or Zr in the aluminum based alloys and Si 3N 4 ceramics also occur to some extend. [ 展开更多
关键词 solid liquid state pressure bonding Si 3N 4 ceramics intermetallic compounds high temperature properties
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天然气运移轻烃地球化学示踪--以鄂尔多斯盆地东胜气田为例
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作者 吴小奇 倪春华 +3 位作者 马亮帮 王付斌 贾会冲 王萍 《石油勘探与开发》 EI CAS CSCD 北大核心 2024年第2期273-284,共12页
基于天然气中轻烃化合物组成分析和区域性对比,结合组分和甲烷碳同位素组成特征,揭示轻烃地球化学特征对鄂尔多斯盆地东胜气田上古生界天然气运移和水溶及逸散等示踪作用,探讨运移作用对特定轻烃指标的关联效应。研究表明:①东胜气田二... 基于天然气中轻烃化合物组成分析和区域性对比,结合组分和甲烷碳同位素组成特征,揭示轻烃地球化学特征对鄂尔多斯盆地东胜气田上古生界天然气运移和水溶及逸散等示踪作用,探讨运移作用对特定轻烃指标的关联效应。研究表明:①东胜气田二叠系下石盒子组天然气C5−7异构烷烃含量高于正构烷烃,C6−7轻烃组成呈链烷烃优势分布且芳香烃含量明显偏低(小于4.0%),C7轻烃主体呈甲基环己烷优势分布,整体表现出煤成气特征且受到了水溶等作用影响;②东胜气田天然气经历了自南向北的游离相运移,并在充注后发生不同程度的水溶作用,其中泊尔江海子断裂以北什股壕地区天然气在聚集后具有明显的散失;③长距离的游离相运移导致天然气C7轻烃中甲基环己烷相对含量和甲苯/正庚烷值降低、正庚烷/甲基环己烷值和庚烷值增大,水溶作用导致轻烃异庚烷值增大,天然气散失导致什股壕地区天然气中C5−7正构烷烃相对异构烷烃含量增加。 展开更多
关键词 鄂尔多斯盆地 东胜气田 二叠系下石盒子组 轻烃化合物 成熟度 天然气成因 运移相态 散失作用
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立方型与PC-SAFT EoS对纯组分热力学性质预测能力的评价
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作者 孙佳惠 王潇然 +2 位作者 赵文英 项曙光 金欣 《华东理工大学学报(自然科学版)》 CAS CSCD 北大核心 2024年第6期810-816,共7页
采用18类382种物质的沸点下饱和蒸气压、液体体积、蒸发焓的实验值评价Redlich-Kwong(RK)、Soave-Redlich-Kwong(SRK)、Peng-Robinson(PR)、扰动链统计缔合流体理论状态方程(PC-SAFT)状态方程(EoS)对热力学性质的预测能力,通过计算值和... 采用18类382种物质的沸点下饱和蒸气压、液体体积、蒸发焓的实验值评价Redlich-Kwong(RK)、Soave-Redlich-Kwong(SRK)、Peng-Robinson(PR)、扰动链统计缔合流体理论状态方程(PC-SAFT)状态方程(EoS)对热力学性质的预测能力,通过计算值和实验值的平均相对偏差,评价了4种状态方程对18类物质预测结果的准确性。结果表明,对沸点下蒸发焓、饱和蒸气压、液体体积预测结果最准确的是PC-SAFTEoS,平均相对偏差分别为1.57%、1.20%、0.99%;PR、SRK EoS对蒸发焓预测结果的平均相对偏差分别为2.57%和2.68%,对饱和蒸气压预测结果的平均相对偏差分别为1.47%和1.80%,且其对液体体积的预测结果平均相对偏差也远大于PC-SAFT EoS;RK EoS对3种热力学性质预测结果的平均相对偏差均超过18.00%。对有机物尤其是缔合物质的热力学性质的预测应该优先选择PC-SAFT状态方程。 展开更多
关键词 有机物 状态方程 热力学性质 评价 预测能力
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基于定位校正指数的嘧啶类含能材料爆轰性能
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作者 堵锡华 宋明 徐艳 《火炸药学报》 EI CAS CSCD 北大核心 2024年第10期890-898,I0002,共10页
为研究嘧啶类含能化合物的爆轰性能与其分子结构的构效关系,根据嘧啶类含能化合物分子中原子相互连接的空间特性,提出了一种新的分子结构指数——定位校正指数B;此外还计算了19个含能化合物分子的电拓扑态指数,并优化筛选出其中的E 13... 为研究嘧啶类含能化合物的爆轰性能与其分子结构的构效关系,根据嘧啶类含能化合物分子中原子相互连接的空间特性,提出了一种新的分子结构指数——定位校正指数B;此外还计算了19个含能化合物分子的电拓扑态指数,并优化筛选出其中的E 13作为分子结构描述符,将E 13与定位校正指数B结合,与嘧啶类含能化合物的爆轰性能进行回归分析;将B和E 13这两种结构指数作为BP神经网络的输入变量,神经网络结构采用2-3-1的结构方式,构建了预测嘧啶类含能化合物爆轰性能好的神经网络法模型。结果表明,每个模型的总相关系数均超过0.99,达优级相关,计算得到的氧平衡、爆热、爆速和爆压的预测值与文献值的平均相对误差分别为1.59%、1.05%、0.37%和1.28%;如将指数扩展到与噁三唑稠环类含能材料分子、含氟唑类含能化合物分子的爆轰性能等进行分析预测,同样能得到令人满意的结果。说明嘧啶类含能材料分子的爆轰性能与定位校正指数、电拓扑态指数有良好的非线性关系。 展开更多
关键词 人工智能 嘧啶 噁三唑稠环 含氟唑类化合物 爆轰性能 定位校正指数 电拓扑态指数 神经网络法
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