Design method of extractant for liquid-liquid extraction based on elements and chemical bonds

In the petrochemical industry process, the relative volatility between the components to be separated is close to one or the azeotrope that systems are difficult to separate. Liquid-liquid extraction is a common and effective separation method, and selecting an extraction agent is the key to extraction technology research. In this paper, a design method of extractants based on elements and chemical bonds was proposed. A knowledge-based molecular design method was adopted to pre-select elements and chemical bond groups. The molecules were automatically synthesized according to specific combination rules to avoid the problem of “combination explosion” of molecules. The target properties of the extractant were set, and the extractant meeting the requirements was selected by predicting the correlation physical properties of the generated molecules. Based on the separation performance of the extractant in liquid-liquid extraction and the relative importance of each index, the fuzzy comprehensive evaluation membership function was established, the analytic hierarchy process determined the mass ratio of each index, and the consistency test results were passed. The results of case study based on quantum chemical analysis demonstrated that effective determination of extractants for the analysis of benzene-cyclohexane systems. The results unanimously prove that the method has important theoretical significance and application value.

Geochemical characteristics and environmental implications of loess sequences in the Loess Plateau

The major,trace,and rare earth elements of the Duanjiapo(DJP)section in the south of the Loess Plateau,the Jiaxian(JX)section in the north,and the Jiuzhoutai(JZT)section in the west are studied.The results show that the main elemental characteristics of loess in three profiles are consistent with the upper continental crust(UCC).In terms of trace elements,Th,Nb,Zr,Hf,Y,Cs,W,Cr,V,Li,and Pb show relative enrichment compared with UCC;Rb,Ba,Sr and Be exhibit relative depletion.The average ofΣREE is 171.91ppm with a negative anomaly forδEu and essentially no anomaly forδCe.The results of K_(2)O/Na_(2)O,Rb/Sr ratios,as well as the leaching co-efficient from three profiles,indicate DJP>JX>JZT,suggesting that DJP experiences the strongest weathering leaching effect.The chemical index of alteration(CIA)reveals that all three profiles of loess are in the primary stage of Ca and Na depletion.DJP is generally in the early to moderate stage of chemical weathering,while JX and JZT are both in the early stage.

Estimating heat capacities of liquid organic compounds based on elements and chemical bonds contribution

Molecular property depends on the property, the number of the elements, and the interaction between elements(such as chemical bonds). Based on the above-mentioned idea, two methods to estimate the isobaric heat capacity of liquids organic compounds were developed. Ten elements groups and 32 chemical bond groups were defined by considering the structure of organic compounds. The group contribution values and correlation parameters were regressed by the ridge regression method with the experiment data of 1137 compounds. The heat capacity can be calculated by summating the contributions of the elements and chemical bond groups. The two methods were compared with existing group contribution methods, such as Chickos, Zabransky-Ruzicka, and Zdenka Kolska. The results show that those new estimation methods' overall average relative deviations were 5.81% and 5.71%, which were lower than the other three methods. Those methods were more straightforward in compound splitting.Those new methods can be used to estimate the liquid heat capacity of silicon-containing compounds,which the other three methods cannot estimate. The new methods are more accessible, broader, and more accurate. Therefore, this research has important scientific significance and vast application prospects.

Effects of Feed Fermentation on Chemical Fractionation of Trace Elements in Feed and Pig Manure and Skatole Content in Pig Manure

[Objective] This study aimed to promote the combination of cultivation and livestock farming, and to explore an environment-protecting farming style. [Method]The effects of anaerobically fermented complete compound sow feed, added with Lactobacillus and Bacillus subtilis, on the chemical fractionation of copper, iron, zinc and manganese in feed and pig manure and skatole content in pig manure were investigated. [Result] Compared with those in the non-fermented feed, in the fermented feed and pig manure, the acetic acid-extractable copper, iron, zinc and manganese contents increased significantly（P0.05）, the reduced copper and iron contents increased significantly（P 0.05）, the oxidized copper and iron contents reduced significantly（P0.05）, and the residual copper contents remained unchangeable（P0.05）. The pH value of fermented feed decreased significantly（P0.05）, and that of pig manure increased significantly（P0.05）. The skatole content in pig manure decreased significantly（P 0.01）. The Lactobacillus abundance and amylase and cellulase activity increased significantly（P 0.05）. [Conclusion] The fermentation of feed changed the chemical fractionation of copper, iron, zinc and manganese in feed and pig manure, and reduced the manure odor.

Chemical weathering intensity and element migration features of the Xiashu loess profile in Zhenjiang, Jiangsu Province

The chemical weathering intensity and element migration features of the Xiashu loess profile in Zhenjiang are studied in this paper.（1）The Xiashu loess profile underwent moderate chemical weathering.It seems that the precipitation is a more important factor than the temperature in controlling the process of the chemical weathering.（2）The major elements such as Si,K,Na,Ca,Mg,Mn and P were migrated and leached,while the elements Fe and Ti were slightly enriched.The migration features of the major elements reveal that the Xiashu loess finished the primary process of chemical weathering characterized by leaching of Ca and Na,and almost reached the secondary process characterized by leaching of K.Except the elements Sr and Ga,other trace elements such as Th,Ba,Cu,Zn,Co,Ni,Cr and V were enriched.It might be caused by both the biogeochemical process and the adsorption of trace elements by clay mineral and organic materials.（3）The difference of element migration down the Xiashu loess profile reveals that the climate was warm and wet at the early-middle stage of the middle Pleistocene.At the end of the middle Pleistocene,it became dry and cool.At the early stage of the Late Pleistocene,the paleoclimate became warm and wet again.As a whole,the paleoclimate generally became drier and cooler in this region from the beginning of the middle Pleistocene.

The Background Features and Formation of Chemical Elements of Groundwater in the Region of the Middle and Lower Reaches of the Yangtze River

The paper deals with the background features, formation and distribution of the chemical el-ements K, Na, Ca, Mg, Si, Fe, Mn, Cr, Ni,V, Co, Ti, Mo, Cu, Pb, Zn, As, Hg, Cd, Be, Li, Sr, B,F, Cl, Br and I in the groundwater in the region of the middle and lower reaches of the YangtzeRiver and their relations to the composition of the water-bearing media, properties of the overly-ing rocks and soils, redox environment, and groundwater flow condition, mineralization and pHof groundwater.

Phases of Environmental Evolution Indicated by Primary Chemical Elements and Paleontological Records in the Upper Pleistocene-Holocene Series for the Salawusu River Valley,China

Studies of lithology, sedimentary facies and the distribution regularity of SiO2 and Al2O3 contents and Al2O3/SiO2 ratio allow us to divide the Upper Pleistocene-Holocene Series represented by the MUanggouwan section in China＇s Salawnsu River valley into six segments： MGS1, MGS2, MGS3, MGS4, MGS5 and MGS6. The boundary ages for MGS1 （the Dishaogouwan and Dagouwan Formations）, MGS2 （the upper Chengchuan Formation）, MGS3 （the middle Chengchuan Formation）, MGS4 （the lower Chengchuan Formation）, MGS5 （most strata of the Salawusu Formation） and MGS6 （the bottom of the Salawusu Formation and the top of the Lishi Formation） correspond to those of MIS1, MIS2, MIS3, MIS4, MISS and MIS6, respectively, from deep sea sediments or continental glaciers. MGS5 can be subdivided into five subsegments （MGS5a, MGS5b, MGS5c, MGS5d and MGS5e） and the boundary ages of these subsegments correspond to those of MISSa, MISSb, MIS5c, MIS5d and MIS5e, respectively. Based on the paleoenvironment and paleoecology indicated by the primary chemical elements, fossil vertebrates, mollusks and pollen grains, we hypothesize that MGS1, MGS2, MGS3, MGS4, MGS5 and MGS6 and the subsegments of MGS5 match the corresponding stages for oxygen isotopes in the deep sea sediments and continental glaciers, and the substages of MIS5 in terms of climatic characters, further explaining the phenomena that determined the formation of the late Quaternary strata and the paleontology of the Salawusu River valley. These phenomena relate to fluctuations in the global climate （and particularly in the East Asian monsoon） during the glacial and interglacial periods.

ANALYSIS OF BIOLOGICAL GEOCHEMISTRY OFCHEMICAL ELEMENTS IN Betula ermanii FORESTIN CHANGBAI MOUNTAINS,CHINA

ABSTRACT: Based on catalogue of biology and geochemistry of chemical elements, content characteristics and variation law of the large nutrient elements, the needful trace elements, the uncertain needful elements, the non-needful elements and the toxic elements in Betula ermanii trees are analyzed. The result shows that the content of the large nutrient elements in Betula ermanii trees is higher than that of other kinds of element; the contents of all kinds of elements in foliage with vigorous metabolism are higher than those in other parts; the content variations of the large nutrient elements and the needful trace elements with similar chemical property, geochemical property and biological function in different parts of Betula ermanii trees show the similar laws; but the other three kinds of elements variations are without laws. It is indicated that the variation of the needful elements in the plant follows a certain law, they are in relative equilibrium under undisturbed condition.

DISTRIBUTIONS OF CHEMICAL ELEMENTS WITH RELATION TO MAJOR WATER CIRCULATIONS IN THE CENTRAL AND NORTHERN PARTS OF THE TAIWAN STRAIT

Data obtained from a comprehensive multidisciplinary oceanographic survey in the central and northern parts of the Taiwan Strait, 24°20′-26°00′N, 118°45°-121°00′E by the Fujian Institute of Oceanology during the period May, 1983 through May, 1984, showed that the distributions of dissolved oxygen (DO), nitrate, dissolved inorganic phosphate and silicate concentrations here had obvious areal and seasonal characteristics that were mainly influenced by the seasonal circulation ofthree major water systems in the Taiwan Strait-- the Taiwan Strait Warm Water (TSWW), theZhejiang-Fujian Coastal Water (ZFCW), and the Northeastern Strait Warm Water (NESWW).

Mass and chemical changes of immobile elements in Yamaghan Occurrence, Zanjan Province, Iran

Using mass and chemical changes, behavior of some elements have been evaluated in the study area, Yamaghan Occurrence. The techniques using immobile elements can precisely identify altered volcanic rock precursors and measure material changes. The rocks of the study area were affected by hydrothermal alteration. Testing of some compatible incompatible and compatible compatible immobile pairs indicates that Al 2O 3 is the most immobile component in the study area. It means that during the three main stages of hydrothermal alteration (phyllic, intermediate argillic and propylitic) aluminum was the most immobile and titanium was slightly immobile. Increases in mass mostly result from mineralization, silicification or carbonatization as voids and other open space fillings and may have replaced the part of glassy matrix. Mass addition has diluted the immobile elements at constant rates. Mass loss is commonly due to leaching of Si, Ca and Na 2O during chloritization and sericitization. The mass loss is recognized by increased proportions of inert minerals such as chlorite and sericite. Mineralographic studies in the study area shows the existence of a supergene zone. Calcocite and covellite are considered enriched minerals. Considering this evidence and mass change results, the enrichment of copper in the circulating fluid is suspected with occasional sulfide precipitation.

Concentration Characteristics and Sources of Chemical Elements in Atmospheric Fine Particles (PM_(2.5)) in Autumn in Xi'an City

[Objective] The aim was to study the concentration characteristics and sources of chemical elements in atmospheric fine particles (PM2.5) in autumn in Xi’an City. [Method] By means of mini-volume sampler, PM2.5 samples in atmosphere in Xi’an were collected in October 2009, and the concentration characteristics and sources of elements in PM2.5 were analyzed. [Result] The average mass concentration of PM2.5 in atmosphere in autumn in Xi’an City was 168.44 μg/m3 which was higher than that of Beijing and Pearl River Delta area, and the minimum and maximum value were 53.29 and 358.16 μg/m3, respectively. The mass concentration of S, Zn, K, Cl, Ca and Fe in PM2.5 was above 1.0 μg/m3, being at high pollution level. In addition, K had obvious correlation with organic carbon (OC) and element carbon (EC), with the correlation coefficients of 0.76 and 0.75 (P<0.000 1), respectively, and it showed that OC and EC had the same source as K, namely biomass burning had certain contribution to OC and EC. Enrichment factors analysis revealed that K, Ca, Fe, Ti, Mn and Cr mainly came from earth crust, rock weathering and other natural sources, while anthropogenic pollution sources had great effects on S, Zn, Cl, Pb, Br, Mo, Cd and As which were affected by soil dust and other natural sources slightly, and Cd had the highest enrichment factor and mainly came from metal smelting. In a word, coal combustion, biomass burning, vehicle emissions, metallurgical, chemical industry and dust were the main sources of PM2.5 in autumn in Xi’an. [Conclusion] The study could provide theoretical foundation for the control of urban environmental pollution.

THE EFFECT OF DRAINAGE ON CHEMICALELEMENTS CONTENT OF MARSH

This paper takes marsh in the Sanjiang Plain as an example in order to research the effect of draining on the chemical elements in marsh. The Sanjiang Ecological Test Station of Mire and Uetland serves as the resarch base. The authors selected soil samples in the Sanjiang Plain (the top and the end of the drain, marsh soil and degeneration marsh soil), mainly analyzed contents of main ions (HCO 3 ? , Cl?, SO 4 2? and NO 3 ? ), main heavy metals (Fe, Mn, Zn and Cu), nutritive elements (N, P, K), organic matter and pH value. By testing these samples as above, the paper initially researches the effect on chemical elements content by draining by the means of the contrast of chemical elements contents between marsh soil and degenerative marsh soil and different characteristics of marsh soil elements. Results show that a lot of chemical elements had been lost because of draining.

Influence of chemical composition and alloying elements on microdefects and electron density in Ni-Al alloys

Positron lifetime spectra have been measured in binary Ni Al alloys with different chemical composition and NiAl alloys doped with Cr, Zr, Fe and Mg. The results indicate that in B2 NiAl and Ll 2 Ni 3Al alloys, some of the valance electrons of Ni and Al atoms are localized, which leads to a lower free electron density of the alloy. The mean free electron density of the binary Ni Al alloy decreases with increasing Al content. The open volume of defects on grain boundary of the Ni 3Al is larger than that of monovacancy or dislocation. Structural vacancies and microvoids are found in B2 NiAl alloys with Al content above 45%(mole fraction), and the concentration of the vacancies and open volume of microvoids will increase with higher Al content. The addition of Cr, Zr and Fe into a NiAl alloy can increase its mean free electron density and reduce the open volume of defects on its grain boundary, while with addition of Mg into the NiAl alloy, its mean free electron density decreases and open volume of boundary defects increases.

Chemical element transfer of weathering granite regolith in the Three Gorges Dam region of Yangtze River

Clearing up sediment and regolith on the foundation of the dam in the Three Gorges of the Yangtze River in 1999, riverbed were exposed. On the basis of weathering granite regolith sampled from different portions of the valley landforms, by analysing total chemical contents with X rays fluorescent slice and calculating proper value of chemical element transferring ratio and intensity, the transferring law of chemical elements in different portions of the landforms were concluded: 1) In various landforms of the river valley, the process of desilication is not distinct; 2) in weathering granite regolith of riverbed, easy soluble CaO and MgO are relatively enriched whereas Al2O3 tends to decrease. The enriching rate of Fe2O3 is the greatest in various landforms of the river valley; 3) in weathering granite regolith of flood-plain, K2O and MgO contents are relatively enriched; 4) the weathering granite regolith of valley slope is a typical north subtropical weathering regolith, and its chemical weathering degree is in the transition phase from early to middle period; and 5) there is an opposite layer where K2O is relatively leaching and Na2O relatively enriching in 6.5 m depth of all weathering granite regolith.

Chemical composition of the ore and occurrence state of the elements in Jingbaoshan platinum-palladium deposit

The Jingbaoshan platinum-palladium deposit is China’s largest independent PGM (platinum-group met- als) deposit so far discovered. There are eleven kinds of useful components in the ore: Pt, Pd, Os, Ir, Ru, Rh, Au, Ag, Cu, Ni, and Co. The platinum-group elements, gold and silver occur in the form of minerals in ores. twenty-five kinds of precious metal minerals have been found, of which twenty one belong to the platinum-group minerals. The minerals are very small in grain size. Copper occurs mainly as copper sulfide with a small amount of free copper oxide, and the beneficiated copper accounts for 95.21%. Nickel occurs mainly as nickel sulfide, and some nickel silicate and nickel oxide occur in the ore. The beneficiated nickel accounts for 72.03%. Cobalt occurs mainly as co- balt sulfide, and there are some cobalt oxide and other kinds of cobalt. The beneficiated cobalt accounts for 77.58%.

Discrete formulation of mixed finite element methods for vapor deposition chemical reaction equations

The vapor deposition chemical reaction processes, which are of extremely extensive applications, can be classified as a mathematical model by the following governing nonlinear partial differential equations containing velocity vector, temperature field, pressure field, and gas mass field. The mixed finite element （MFE） method is employed to study the system of equations for the vapor deposition chemical reaction processes. The semidiscrete and fully discrete MFE formulations are derived. And the existence and convergence （error estimate） of the semidiscrete and fully discrete MFE solutions are demonstrated. By employing MFE method to treat the system of equations for the vapor deposition chemical reaction processes, the numerical solutions of the velocity vector, the temperature field, the pressure field, and the gas mass field can be found out simultaneously. Thus, these researches are not only of important theoretical means, but also of extremely extensive applied vistas.

CONVERGENCE ANALYSIS OF MIXED VOLUME ELEMENT-CHARACTERISTIC MIXED VOLUME ELEMENT FOR THREE-DIMENSIONAL CHEMICAL OIL-RECOVERY SEEPAGE COUPLED PROBLEM

The physical model is described by a seepage coupled system for simulating numerically three-dimensional chemical oil recovery, whose mathematical description includes three equations to interpret main concepts. The pressure equation is a nonlinear parabolic equation, the concentration is defined by a convection-diffusion equation and the saturations of different components are stated by nonlinear convection-diffusion equations. The transport pressure appears in the concentration equation and saturation equations in the form of Darcy velocity, and controls their processes. The flow equation is solved by the conservative mixed volume element and the accuracy is improved one order for approximating Darcy velocity. The method of characteristic mixed volume element is applied to solve the concentration, where the diffusion is discretized by a mixed volume element method and the convection is treated by the method of characteristics. The characteristics can confirm strong computational stability at sharp fronts and it can avoid numerical dispersion and nonphysical oscillation. The scheme can adopt a large step while its numerical results have small time-truncation error and high order of accuracy. The mixed volume element method has the law of conservation on every element for the diffusion and it can obtain numerical solutions of the concentration and adjoint vectors. It is most important in numerical simulation to ensure the physical conservative nature. The saturation different components are obtained by the method of characteristic fractional step difference. The computational work is shortened greatly by decomposing a three-dimensional problem into three successive one-dimensional problems and it is completed easily by using the algorithm of speedup. Using the theory and technique of a priori estimates of differential equations, we derive an optimal second order estimates in 12 norm. Numerical examples are given to show the effectiveness and practicability and the method is testified as a powerful tool to solve the important problems.

Elemental Compositions and Chemical Mass Closure of Fine Particulate in an Animal Feeding Operation Facility and Its Vicinity

Particulate matter (PM) emissions from animal feeding operations (AFOs) have been considered as an important contributor to ambient PM in rural areas. Investigation of the chemical compositions of PM2.5 inside and in the vicinity of AFOs can enhance our understanding of the AFO emissions impact on ambient PM characteristics. This year-long field study was conducted on a commercial egg production farm to investigate ambient PM chemical compositions as impacted by the air emissions from the production houses. The PM2.5 samples were collected from five sampling stations (one in-house station and four ambient locations in four wind directions). The trace elements, major ions, organic carbon (OC) and element carbon (EC) were analyzed by X-ray florescence (XRF), ion chromatography (IC), and thermo-optical analyzer, respectively. There were significant differences in elemental compositions between PM samples from in-house station (ST1) and ambient stations (ST2-ST5). The chemical mass balance analysis revealed that OC accounted for above 50% of PM2.5 mass at in-house and ambient stations;NH4+, SO42-, and NO3- accounted for about 40.0% of the total PM2.5 mass in ambient locations and for only 12% of the total PM2.5 mass in house. The measured PM2.5 masses agreed with the sums of the masses of chemical compositions at all stations except for the in-house station. Knowledge gained from this study, with additional consideration of NH3 concentrations and emissions, will lead to better understanding of PM2.5 source and formation, fate and transport, and their atmospheric dynamics.

Interrelation of Chemical Elements Content in Plants underConditions of Primary Soil Formation

It is presented the results of a long-term and intensive experiment, which models the processes of primary soil formation under controlled agro-ecosystems. The influence of mineral substrate transformation is analyzed on the content of chemical elements in plants tomato, and wheat. For the first time have been established dynamic synergistic and antagonistic interrelations between the chemical elements in a various bodies of the plant (roots, reproductive bodies, stems, and leaves). Using methods of the theory of information was revealed dynamics of collective state of chemical elements in the plants. It is shown that the collective states of the chemical elements which defined by the information function is strictly differentiated for different plant bodies, and have hierarchic order. We analyzed the following chemical elements Si, Al, Fe, Mg, Ca, K, P, S, Cl, Na, Mn, Zn.

Gross alpha and beta activities and trace heavy elemental concentration levels in chemical fertilizers and agricultural farm soils in Nigeria

The gross alpha (α) and beta (β) activities and trace heavy elemental concentrations have been determined in Single Super Phosphate (SSP) and Nitrogen Phosphorous Potassium (NPK) fertilizers samples used for agricultural purposes in Nigeria. Cultivated farm soil samples from two regions (north and south) in the country and samples of phosphate rocks were also analyzed for gross α and β radioactivity and elemental concentrations. The beta activity concentration in the NPK (15-15-15) fertilizers was found to vary from 2410.0 ± 80.0 Bq·kg–1 to 4560 ± 140.0 Bq·kg–1, between 1340.0 ± 70.0 Bq·kg–1 and 1440.0 ± 70.0 Bq·kg–1 in the Single Super phosphate fertilizers while in the farm soil it ranged between 360.0 ± 40.0 Bq·kg–1 to 570.0 ± 50.0 for the north samples and 200.0 ± 50.0 to 230.0 ± 20 Bq·kg–1 for the south samples. The alpha activities in the NPK fertilizers was found to vary from 20.0 ± 10.0 to 90.0 ± 20.0 Bq·kg–1, in the SSP it varied from 60.0 ± 20.0 to 100.0 ± 20.0 Bq·kg–1 while in the soil samples it varied from 8.0 ± 6.0 to 40.0 ± 10.0