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The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N2 molecules. 相似文献
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This paper uses the density functional theory to analyse the stabilities, bond characters, static linear polarisabilities, and aromaticities of the `in-out' isomerism Hn-60@CnH60 (n=70, 72, 74). The binding energies, C--H bond energies, and energy gaps explore that the `in-out' isometric perhydrogenation of Cn (n=70, 72, 74) can remarkably improve the stabilities. The static linear polarisabilies of Hn-60@CnH60 (n=70, 72, 74) are indeed relative to their shapes, while they show almost nonaromatic character. This study can suggest that the `in-out' isometric perhydrogenation of fullerenes could lead to the invention of entirely novel potential hydrogen storage nanomaterials. 相似文献
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基于自旋-轨道-晶格Hamilton量,应用团簇自洽场方法,研究了双层钙钛矿结构材料K3Cu2F7基态的晶格、磁及轨道结构,发现近孤立的双层的对称破缺和Jahn-Teller晶格畸变使得Cu2+离子在每层内交替占据 z2-x2〉/ z2-y2〉轨道,进而导致双层的层间表现为强的反铁磁耦合,层内为弱的铁磁耦合.强反铁磁耦合导致层间 相似文献
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The 3rd Chinese National Arctic Research Expedition(CHINARE–Arctic III) was carried out from July to September in 2008. The partial pressure of CO2(pCO2) in the atmosphere and in surface seawater were determined in the Bering Sea during July 11–27, 2008, and a large number of seawater samples were taken for total alkalinity(TA) and total dissolved inorganic carbon(DIC) analysis. The distributions of CO2 parameters in the Bering Sea and their controlling factors were discussed. The pCO2 values in surface seawater presented a drastic variation from 148 to 563 μatm(1 μatm = 1.013 25×10-1 Pa). The lowest pCO2 values were observed near the Bering Sea shelf break while the highest pCO2 existed at the western Bering Strait. The Bering Sea generally acts as a net sink for atmospheric CO2 in summer. The air-sea CO2 fluxes in the Bering Sea shelf, slope, and basin were estimated at-9.4,-16.3, and-5.1 mmol/(m2·d), respectively. The annual uptake of CO2 was about 34 Tg C in the Bering Sea. 相似文献
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The improvement on the calculation of anti-Stokes energy transfer rate is studied in the present work. The additional proportion coefficient between Stokes and anti-Stokes light intensities of quantum Raman scattering theory as compared with the classical Raman theory is introduced to successfully describe the anti-Stokes energy transfer. The theoretical formula for the improvement on the calculation of anti-Stokes energy transfer rate is derived for the first time in this study. The correctness of introducing coefficient exp{ΔE / kT} from well-known Raman scatter theory is demonstrated also. Moreover, the experimental lifetime measurement in Er0.01YbxY1 - 0.01 - xVO4 crystal is performed to justify the validity of our important improvement in the original phonon-assisted energy transfer theory for the first time. 相似文献
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通过共沉淀法制备纳米Fe_2O_3-SnO_2光催化剂,采用XRD、SEM等测试手段对其进行形貌、物象、粒径一系列的表征,研究结果显示制得的催化剂仍保持纯SnO_2四方金红石型结构.研究了Fe_2O_3-SnO_2光催化剂投加量、Fe_2O_3与SnO_2物质的量比、煅烧温度、煅烧时间、氨氮初始浓度、p H值、H2O2浓度以及光照反应时间等因素对海水养殖废水中氨氮降解效率的影响.在紫外光照射下进行正交实验,确定最优化反应条件:催化剂投加量为0.4 g/dm3,煅烧时间为3 h,物质的量比为1∶2,氨氮初始含量为50 mg/dm3,光照反应时间为2 h.这5个因素对Fe_2O_3-SnO_2光催化氧化速率影响的大小程度依次为:Fe_2O_3与SnO_2物质的量比煅烧时间Fe_2O_3-SnO_2光催化剂投加量氨氮初始浓度光照时间.氨氮去除率可以达到85.1%,相同条件可见光下也可达到82.3%. 相似文献
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The phase transformation activation energy of the Cu61.13Zn33.94Al4.93 alloys, which were treated at 4 GPa and 700 °C for 15 minutes, was calculated by means of differential scanning calorimetry curves obtained at various heating and cooling rates. Then, the effects of high-pressure heat treatments on the solid-state phase transformation and the microstructures of Cu61.13Zn33.94Al4.93 alloys were investigated. The results show that high-pressure heat treatments can refine the grains and can change the preferred orientation from (111) to (200) of α phase. Compared with the as-cast alloy, the sample with high-pressure heat treatment has finer grains, lower β' → β and β → β ' transformation temperature and activation energy. Furthermore, we found that high cooling rate favours the formation of fine needle-like α phase in the range of 5--20 °C/min. 相似文献
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Carbonate chemistry and projected future changes in pH and CaCO3 saturation state of the South China Sea 总被引：3，自引：0，他引：3
Chen-Tung Arthur Chen Shu-Lun Wang Wen-Chen Chou David D. Sheu 《Marine Chemistry》2006,101(3-4):277-305
To study the dissolved carbonate system in the South China Sea (SCS) and to understand the water mass exchange between the SCS and the West Philippine Sea (WPS), pH, total alkalinity and total CO2 were measured aboard the R/V Ocean Researcher 1. Because of the sill that separates these two seas in the Luzon Strait with a maximum depth of 2200 m, the SCS Deep Water has characteristics similar to those of water at about 2200 m in the WPS. The minimum pH and the maxima of normalized alkalinity and total CO2 commonly found in the open oceans at mid-depth also prevail in the WPS but are, however, very weak in the SCS. Rivers and inflows from Kuroshio Surface and Deep Waters through the Luzon Strait as well as those through the Mindoro Strait transport carbon to the SCS year-round. Meanwhile, the outflowing Taiwan Strait water as well as the SCS Surface and Intermediate Waters of the Luzon Strait transports carbon out of the SCS year-round. The Sunda Shelf is also a channel for carbon transport into the SCS in the wet season and out of the SCS in the dry season.fCO2 data and mass balance calculations indicate that the SCS is a weak CO2 source in the wet season but an even weaker CO2 sink in the dry season. With these facts taken together, the SCS is likely a very weak CO2 source. Anthropogenic CO2 penetrates to about 1500 m in depth in the SCS, and the entire SCS contains 0.60 ± 0.15 × 1015 g of excess carbon. Typical profiles of pH as well as the degree of saturation of each of calcite and aragonite in 1850 and 1997 are presented, and those for 2050 AD are projected. The maximum decrease in pH is estimated to be 0.16 pH units in the surface layer when the amount of CO2 is doubled. It is anticipated that aragonite in the upper continental slope will likely start to dissolve, thereby neutralizing excess CO2 by around 2050 AD. This paper is unique in that it presents the results of the first attempt ever to estimate the past, present and future physico-chemical properties of the world's largest marginal sea. 相似文献
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The effect of the orientation on the magnetostriction in Fe81Ga19 alloy has been investigated experimentally and theoretically. The Fe81Ga19 [001] and [110] oriented crystals were prepared and the magnetostriction was measured under different pre-stress. The saturation magnetostriction of the [001] oriented crystal increases from 170×10-6 to 330×10-6 under the pre-stress from 0 to 50 MPa. The [110] oriented crystal has a saturation magnetostriction from 20×10-6 to 140×10-6 with the compressive pre-stress from 0 to 40 MPa. The magnetostriction of [001] and [110] oriented crystals has been simulated based on the phenomenological theory. The domain rotation path has been determined and the resultant magnetostriction calculated under different pre-stress. The experimental and simulated results both show that the [001] oriented crystal exhibits better magnetostriction than [110] oriented crystal. The enhancement of the saturation magnetostriction by the compressive pre-stress in the [110] oriented crystal is higher than that in the [001] oriented crystal. 相似文献
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The third Chinese National Arctic Research Expedition(CHINARE) was conducted in the summer of 2008.During the survey,the surface seawater partial pressure of CO_2(pCO_2) was measured,and sea water samples were collected for CO_2 measurement in the Canada Basin.The distribution of pCO_2 in the Canada Basin was determined,the influencing factors were addressed,and the air-sea CO_2 flux in the Canada Basin was evaluated.The Canada Basin was divided into three regions:the ice-free zone(south of 77°N),the partially ice-covered zone(77°–80°N),and the heavily ice-covered zone(north of 80°N).In the ice-free zone,pCO_2 was high(320 to 368μatm,1 μatm=0.101 325 Pa),primarily due to rapid equilibration with atmospheric CO_2 over a short time.In the partially ice-covered zone,the surface pCO_2 was relatively low(250 to 270 μatm) due to ice-edge blooms and icemelt water dilution.In the heavily ice-covered zone,the seawater pCO_2 varied between 270 and 300 μatm due to biological CO_2 removal,the transportation of low pCO_2 water northward,and heavy ice cover.The surface seawater pCO_2 during the survey was undersaturated with respect to the atmosphere in the Canada Basin,and it was a net sink for atmospheric CO_2.The summertime net CO_2 uptake of the ice-free zone,the partially ice-covered zone and the heavily ice-covered zone was(4.14±1.08),(1.79±0.19),and(0.57±0.03) Tg/a(calculated by carbon,1Tg=10~(12) g),respectively.Overall,the net CO_2 sink of the Canada Basin in the summer of 2008 was(6.5±1.3) Tg/a,which accounted for 4%–10% of the Arctic Ocean CO_2 sink. 相似文献
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This paper reports that stoichiometric, amorphous, and uniform Er2O3 films are deposited on Si(001) substrates by a radio frequency magnetron sputtering technique. Ellipsometry measurements show that the refractive index of the Er2O3 films is very close to that of a single layer antireflection coating for a solar cell with an air surrounding medium during its working wavelength. For the 90-nm-thick film, the reflectance has a minimum lower than 3% at the wavelength of 600 nm and the weighted average reflectances (400--1000 nm) is 11.6%. The obtained characteristics indicate that Er2O3 films could be a promising candidate for antireflection coatings in solar cells. 相似文献
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以2006年7月至2007年10月期间，4个季节的4个航次对37°N断面的调查资料为依据，分析并讨论了该断面四季生源要素的分布特征以及变化趋势。结果表明：该断面受黄海冷水团和陆源输入的影响，东西两侧的生源要素及温盐特征明显不同。夏季断面东侧由于受到冷水团的控制，底层出现明显的低温、高盐、高营养盐和高溶解氧的特征，并且跃层明显；西侧浅水区的温盐及生源要素的变化则相对均匀。冬季由于温跃层的消失，上下水体混合均匀，故而温盐及生源要素的垂直分布趋于均匀，断面西侧由于受到陆源输入的影响营养盐的浓度明显较东侧高。春季是增温降盐，营养盐逐渐消耗，东侧温跃层逐渐形成的过程；而秋季则恰恰相反。 相似文献
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An improved model is presented for the calculation of the solubility of carbon dioxide in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl−, and SO42− in a wide temperature–pressure–ionic strength range (from 273 to 533 K, from 0 to 2000 bar, and from 0 to 4.5 molality of salts) with experimental accuracy. The improvements over the previous model [Duan, Z. and Sun, R., 2003. An improved model calculating CO2 solubility in pure water and aqueous NaCl solutions from 273 to 533K and from 0 to 2000 bar. Chemical Geology, 193: 257–271] include: (1) By developing a non-iterative equation to replace the original equation of state in the calculation of CO2 fugacity coefficients, the new model is at least twenty times computationally faster and can be easily adapted to numerical reaction-flow simulator for such applications as CO2 sequestration and (2) By fitting to the new solubility data, the new model improved the accuracy below 288 K from 6% to about 3% of uncertainty but still retains the high accuracy of the original model above 288 K. We comprehensively evaluate all experimental CO2 solubility data. Compared with these data, this model not only reproduces all the reliable data used for the parameterization but also predicts the data that were not used in the parameterization. In order to facilitate the application to CO2 sequestration, we also predicted CO2 solubility in seawater at two-phase coexistence (vapor–liquid or liquid–liquid) and at three-phase coexistence (CO2 hydrate–liquid water–vapor CO2 [or liquid CO2]). The improved model is programmed and can be downloaded from the website http://www.geochem-model.org/programs.htm. 相似文献
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基于室内物理模拟实验, 对长江沉积物进行淡水和海水环境下沉积物搬运过程碳释放通量实验模拟。结果表明, 模拟实验初期, 淡水和海水均为大气CO2的源, 但淡水CO2释放通量略高于海水;淡水、海水两种环境下, CH4释放通量均较小, 为弱释放-弱吸收过程。对两种环境下碳通量对比研究发现,Eh 值可能是造成淡水和海水环境下CO2通量差别的主要原因, 而pH 值可能对CO2通量差别的影响较小。两种环境下温室气体通量差别的具体原因仍需进一步研究。通过模拟对比试验, 旨在为系统地认识长江流域水库的温室效应与减排提供科学依据, 为我国清洁水电能源发展提供理论参考。 相似文献
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Katsuyuki Sasaki Tsuneo Ono Katsuhisa Tanaka Kiyoshi Kawasaki Hiroshi Saito 《Journal of Oceanography》1998,54(5):593-603
Partial pressure of CO2 in surface sea water (pCO2) was measured continuously off Sanriku in May, 1997 by a new pCO2 measurement system. We have examined the relation of pCO2 to physical factors such as temperature, salinity and density, chemical and biological factors such as nutrients and carbonate
system and chlorophylla. In the Kuroshio region pCO2 was not correlated to physical, chemical and biological factors in the range of 260 to 290 μatom. In transition water (Tr1)
between Kuroshio and the Oyashio second branch, pCO2 was weakly correlated to physical factors and strongly correlated to nutrients. In transition water (Tr2) between the Oyashio
first and second branches, pCO2 was highly correlated to temperature (SD: 10.9 μatom) and salinity (SD: 8.6 μatom) and also to nutrients. In transition water
(Tr1+Tr2), pCO2 was highly multivariately correlated to temperature (T), salinity (S), chlorophylla (CH) (or nitrate+nitrite (N)) as follows, pCO2(μatom)= 10.8×T(°C)+27.7×S+2.57CH(μg/1) −769, R2= 0.86, SD = 20.9, or pCO2(μatom)= 3.9×T(°C)+25.5×S+16.0NO3(μM) −686, R2= 0.99, SD = 6.4. Moreover, pCO2 was predicted by only two factors, one physical (S) and the other chemical/biological (N) as follows: pCO2 (μatom)=32.8×S+19.4N−908, R2=0.97, SD=8.4. The pH measured at 25°C was well correlated with normalized pCO2 at a fixed temperature. In the Oyashio region pCO2 was decreased to 160 μatom, probably because of spring bloom, but was not correlated linearly to chlorophylla. The results obtained showed the possibility of estimating pCO2 of the Oyashio and transition regions in May by satellite remote sensing of SST, but the problem of estimation of pCO2 in Kuroshio water remains to be solved. 相似文献