DFT Study of Electron Affinities of o-, m-,p-Halobenzyl Radicals

The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities are obtained at the DZP++ BPW91, BP86, and B3LYP level of theory. The BPW91 methods are the closest to the experiment values; The BHLYP method predicts the smallest EAad and B3P86 method predicts the largest EAad, which are the worst reliable methods. In addition, for a given halogen substituent, the meta isomer has the largest electron affinity and the para isomer has the smallest.     

Journal of Huaihai Institute of Technology General Table of Contents,2002

Vol.1 1　No.1　 ( Sum No.36)The Generalized Degree for Multi- valued Compact Perturbations of m- accretive Operators　　 L I Yu- qiang,L IU L i- wei(1)……………………………………………………………………………………………………A Hybrid Algorithm for the Optimization of Multi- peak Continuous Function XU Shi- gang,ZHAO Shu- yu(5 )……………A Study on the Design of L ong and Thin Metal's Bending Machine YOU Zhuan(8)…………………………………………Design Methods of Fast Ethernet…     

The Role of Saturated Hydrocarbon in Enrichment of Cu, Pb, Zn in Kupferschiefer, Southwestern Poland

In order to clarify the role of organic matter in the enrichment of base metal, 10 samples of the Permian Kupferschiefer from southwestern Poland were analyzed by using microscopic and geochemical methods. The results indicate that the solvent extracts have been depleted in the samples with high Cu, Pb, Zn contents. This depletion occurred preferably in saturated hydrocarbons. Saturated hydrocarbons served as hydrogen donor for thermochemical sulfate reduction (TSR).- The GC traces of saturated hydrocarbon show that the depletion occurred mainly in long-chain n-alkanes.     

Fabrication of independent nickel microstructures with anodizing of aluminum, laser irradiation, and electrodeposition

Independent microstructures made of Ni metal were fabricated by five sequential processes: porous anodic oxide film formation, pore sealing, laser irradiation, Ni electroplating, and removal of the aluminum substrate and anodic oxide films. Aluminum plates and rods were anodized in an oxalic acid solution to form porous type anodic oxide films, and then immersed in boiling distilled water for pore sealing. The anodized and pore-sealed specimens were irradiated with a pulsed neodymium-doped yttrium aluminum garnet (Nd-YAG) laser beam in a Ni plating solution to remove anodic oxide film locally by rotating and moving up / down with an XYZθ-stage. Nickel was deposited at the area where film had been removed by cathodic polarization in the solution before removing the aluminum substrate and anodic oxide films in NaOH solutions. Cylindrical or plain network structures were fabricated successfully.     

Effects of Sr2＋ substitution on the structural,dielectric, and piezoelectric properties of PZT-PMN ceramics

This study described the structural, dielectric, and piezoelectric behavior of Pb1-xSrx[（Zr0.52Ti0.48）0.95（Mn1/3Nb2/3）0.05]O3 ceramics （PSZT-PMN, x=0, 0.025, 0.050, and 0.075）, prepared by a semi-wet route. X-ray diffraction, dielectric, and piezoelectric investigations were carried out to analyze the crystal structure. The relative dielectric constant and dielectric loss were both calculated as the functions of temperature. The room-temperature dielectric constant reaches a maximum for a Sr2＋-modified PZT-PMN ceramic with an x value of 0.050, which corresponds to the morphotropic phase boundary （MPB）. Raman spectroscopy studies also confirm the existence of this MPB for x=0.050. The piezoelectric strain coefficients （d33） value shows a maximum response for this composition. In addition, the phase transition temperature decreases significantly when the Sr2＋concentration increases in the PZT-PMN ceramics.     

Effect of Sequential Ions Implantation on Structure of Cu, Ag Nanoparticles

The preparation of metal nanoparticles composites by Cu, Ag ions sequential implantation is studied. The formation of Cu, Ag nanoparticles has been evidenced by grazing incidence X-ray diffraction, extended x-ray absorption fine structure and transmission electron microscopy. With the increase of Ag ion implantation dose, the size and density of Ag nanoparticles increase significantly.     

Effects of Apatite Nanocrystals on Proliferation, Subcellular Structure, Protein Synthesis Activity of Human Periodontal Ligament Cells

1Introduction Periodontalligamentcellismaincomponentofperi odontaltissue,whichisofsignificancetorestructurethe defectofperiodontium.Attheearlystage,theeffectof HAonPDLcellsplaysanimportantroleatperiodontalti ssueregeneration.BecausetheHAnano needlemicrocr…     

Effects of Apatite Nanocrystals on Proliferation, Subcellular Structure, Protein Synthesis Activity of Human Periodontal Ligament Cells

To determine the cellular events occurring in the presence of yttrtum/ hyclroxyapatite（Y / HA ） or HA nanocrystals, human periodontal ligament （HPDL） cells were isolated and maintained in culture. The specificity of the cells was evidenced by their proliferation, subcellular structure, and deposition of extracellular matrix components. The presence of nanocrystals was significantly related to an increase in the proliferation. Moreover, the presence of Y/HA nanocrystals was significantly related to an increase in the proliferation with HA nanocrystals. Transmission electron microscopy （TEM） demonstrated the phagocytotic process of HPDL cells toward Y/ HA or HA nanocrystuls . The presence of Y/ HA or HA nanocrystuls was significantly related to an increase in the protein synthesis activity of HPDL cells.     

Concentration, Distribution, and Occurrence of REEs in Coals from Chongqing, Southwest China

The concentration, distribution, and occurrence of rare earth elements （REEs） in coals as well as stone coals in different geological periods from Chongqing were studied. The results show that the REE content in coals from Chongqing is much higher than that of the ordinary Chinese coals, the Late Paleozoic coals from North China, US coals, and the world coals. Although the concentration of light rare earth elements （LREE） is higher than that of heavy rare earth elements （HREE）, the ratio of LREE to HREE is as low as 5.11. The REE content decreases with the coal-formation periods from old to new. The REE content in the Sinian stone coal is the highest, but it is the lowest in Early Jurassic coals. The similar REE contents in bituminous coals and anthracite show that the metamorphism has a little influence on REE content in coal. In addition, silicate association dominates the occurrence mode of REEs in coals from Chongqing.     

Simulation Modeling of the Motion Control of a Two Degree of Freedom, Tendon Based, Parallel Manipulator in Operational Space Using MATLAB

In this paper a dynamical model of a two degree of freedom, tendon based, parallel manipulator （TBPM） system is proposed. The motion control methods of the TBPM system were designed. Using MATLAB, the motion control simulation of this model TBPM system was implemented in preparation for actual experiments. The results of the simulation demonstrated that the response time of the system was in a reasonable range, the motion behavior of the platform was stable and the tension forces acting on the tendons were in a safe range and acceptable. Furthermore, the parameters of the controllers were optimized using MATLAB and better results for the time response were obtained.     

Genomics,metagenomics,and microbial oceanography—A sea of opportunities

Microbial oceanography is an emerging discipline resulted from the interaction,cross-fertilization and integration of life science and ocean science.Microbial oceanography integrates the principles of marine microbiology,microbial ecology and oceanography to study the role of microorganisms in the biogeochemical dynamics of natural marine ecosystems.The application of genomics tools to study marine microbes is resulting in rapid advancements in microbial oceanography that has important implications in globa...     

Synthesis of 7-Azidoacetamido-4, 6-Dinitro-Benzofuroxan

7-Azidoacetamido-4, 6-dinitro-benzofuroxan has been synthesized from the starting materials of chloroacetyl chloride and m-chloroaniline, and has been characterized by elemental analysis, IR, ^1H NMR and MS spectroscopies. The title compound was obtained through the reactions of amidation, nitration, azidation and pyrolysis. Azido group was introduced into benzofuroxan derivative to give the energetic compound of high nitrogen content and high enthalpy of formation. It is hopeful that the title compound can be developed into new energetic material and energetic plastic additives.     

Isotopic compositions of strontium in river water of Guizhou karst areas, China

We have carried out a study on the variation of strontium isotope composition of river waters, Wujiang and Yuangjiang River, in karst areas of Guizhou Province, China. The results obtained permit us to characterize the geochemistry of the river draining karst terrain and obtain a better understanding of main controls of catchment geology, chemical weathering of different rocks, and evaluate impact of human activities on the environment. The isotopic ratios of dissolved Sr in all rivers are between 87Sr/86Sr =0.7077 and 0.7110, totally lower than the weighted average of 87Sr/86Sr =0.7119 for the world large rivers. The Wujiang River waters have Sr concentrations from 1.0 to 6.1 μmol/L, while the Yuanjiang River waters have much lower Sr concentrations ranging from 0.28 to 1.3 μmol/L. Most of the river waters from the Wujiang river are characterized by low Ca/Sr and Mg/Sr, and 87Sr/86Sr ratios, in which a majority of river waters are of 87Sr/86Sr ratios lower than the average Sr isotope ratio (87Sr/86Sr     

Nature of large （Ti, Nb）（C, N） particles precipitated during the solidification of Ti, Nb HSLA steel

To investigate the microsegregation phenomena and complex （Ti, Nb）（C, N） precipitation behavior during continuous casting, a unidirectional solidification unit was employed to simulate the solidification process. The samples of Ti, Nb-addition steels after unidirectional solidification were examined using field emission scanning electron microscope （FE-SEM） and electron probe X-ray microanalyzer （EPMA）. In such specimens, dendrite structure and mushy zone can be detected along the solidification direction. It shows that the addition of titanium, niobium to high-strength low-alloyed （HSLA） steel results in undesirable （Ti, Nb）（C, N） precipitation because of microsegregation. The effect of cooling rate on （Ti, Nb）（C, N） precipitation was investigated. The composition of large precipitates was determined using FE-SEM with EDS. Large （Ti, Nb）（C, N） precipitates could be divided into three kinds according to the composition and morphology. With the cooling rate increasing, Ti-rich （Ti, Nb）（C, N） precipitates are transformed to Nb-rich （Ti, Nb）（C, N） precipitates.     

Sandwich Magnetoeleetric Composites of Polyvinylidene Fluoride, Tb-Dy-Fe Alloy, and Lead Zireonate Titanate

The novel sandwich composites were prepared by sandwiching a polyvinylidene fluoride/Tb- Dy-Fe alloy composite （PVDF/Terfenol-D） between polyvinylidene fluoride/lead zirconate titanate composites （PVDF/PZT）. The maximum magnetoelectric effect voltage coefficient, （dE/dn）33max, of the sandwich composites is higher than that of three-phase composites at their own optimal loading level of Terfenol-D. This is attributed to less interface relaxations of strain and better polarization of the sandwich composites. When the volume fraction of Terfenol-D is higher than 0.10, no coupling interaction for three-phase composites could be observed, but （dE/dn）33max of sandwiched composites still reached 20 mV/（cm.Oe）. At high magnetic field intensity, the magnetoelectric effect voltage coefficient, （dE/dn）33, of sandwich composites is higher than that of three-phase composites; at low magnetic field intensity, （dE/dn）33 of sandwich composites is lower than that of three-phase composites. At their resonance frequency, the （dE/dn）33max of the sandwich composites and the three phase composites are 150 mV/（cm.Oe） and 42 mV/（cmoOe）, respectively. This significant increase of （dE/ dn）33max at resonance frequency confirms the improvement of maximum magnetoelectric effect coefficient via sandwich-structured composites.     

Sequence of densification and hydrocarbon charging of Xu2 reservoir in Anyue–Hechuan area,Sichuan Basin,China

The sequence of the densification and hydrocarbon charging of the Xu2 reservoir in the Anyue–Hechuan area of Central Sichuan Basin is discussed.The diagenetic sequence is considered a time line to determine the historical relationship between the densification process and the hydrocarbon charging of the Xu2 reservoir in the study area:Early diagenetic stage B(the first stage of hydrocarbon charging,which was about 200–160 Ma ago,with a porosity of about 20%,consolidated and not tight)→middle diagenetic stage A(the second stage of hydrocarbon charging,which was about 140–120 Ma ago,with a porosity of 10%–20%and relatively tight)→middle diagenetic stage B(the third stage of hydrocarbon charging,which was about 20–5 Ma ago,with a porosity of 6%–10%and tight;However,fractures have developed).The study results prove that large-scale hydrocarbon charging and accumulation completed before the densification of the Xu2 reservoir,showing that the Upper Triassic Xujiahe Fm unconventional tight reservoir in the Sichuan Basin is prospective for exploration.     

Zircon geochemistry of different intrusive phases of Weiya pluton, implications for magma genesis

1INTRODUCTION Ithasbeenshownthatpetrogenesisofthe granitescannotbefullyexplainedsolelybypetro graphicandgeochemicalstudies.Thisisbecausethegranitesobservedinthefieldanddisplayedby laboratoryanalysisonlyrepresentaparticularstate towardsequilibriumandtheirpresentmineralogyandchemistryartnothingbuttheultimateprod uctsofmagmaevolution.Inaddition,lithological lyvaryinggranitescanoccuratthesametectonic setting,andmineralogicallyandgeochemicallysimilargranitescanbeproducedindiverseenviron ments[1…     

Influences of silver sulfide on the bioleaching of chalcopyrite, pyrite and chalcopyrite-containing ore

The effects of silver sulfide (Ag2S) on the bioleaching of chalcopyrite and pyrite were investigated in this paper. It has been shown that Ag2S enhanced the yields of bioleaching of chalcopyrite but inhibited the bio-oxidation of pyrite. The addition of Ag:S selectively increased the copper dissolution from the chalcopyritecontaining ores in shake flasks with a recovery of 85.3 % compared with 24.3 % without Ag2S, while slightly decreased the iron yields from 51% to 41.8%. The copper extraction of the chalcoopyrite-containing waste rock in column leaching charged with 18 kg mass increased up to 21.7% in the presence of Ag2S, while only 3.4% in the absence of the catalyst. The mechanism of Ag2S catalysis could be explained well by the “Mixedpotential model”.     

Analysis,Identification and Realization of Human Facial Expressions

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Effects of Catalyst and Additive Containing Li, Na, or Ca on Reduction of Iron Oxide/Carbon Composite Pellets

The catalyst containing 0.69% (mass fraction) of Li, Na+, or Ca2+ were synthesized, and the catalytic effect on the reduction of iron oxide/carbon composite pellets were investigated by comparing with that of additive at 850 ℃. The effect of the catalyst was greater than that of the additive, it can be considered that catalyst promoted the formation of iron nucleus early on reduction processes of iron oxide/carbon composite pellets. In addition, both effects of catalyst and additive increased after added carbon powder into the pellets, but the extent of increase decreased when the carbon powder exceeded a suitable content (about 4%), this amount is less than that of car-bon needed theoretically on the reduction from hematite to iron.