A New Rapid Determination Method of Soil Organic Carbon Adsorption Coefficients of Pesticides with Soil Column Liquid Chromatography

Soil column liquid chromatography (SCLC) was developed to determine soil organic carbon adsorption coefficients (E-oc) for chemicals. The uptake by soil of pesticides from water can be conveniently calculated from the related breakthrough curves (BTC). The nine pesticides chosen for determination in this study are soluble ones, with their water solubility ranging from 62 mg/L to Z mg/L. In comparing with existing methods of K-oc, SCLC possesses rapid, online and accurate characteristics.

Evaluation of reservoir environment by chemical properties of reservoir water‒A case study of Chang 6 reservoir in Ansai oilfield,Ordos Basin,China

The Ordos Basin is the largest continental multi-energy mineral basin in China,which is rich in coal,oil and gas,and uranium resources.The exploitation of mineral resources is closely related to reservoir water.The chemical properties of reservoir water are very important for reservoir evaluation and are significant indicators of the sealing of reservoir oil and gas resources.Therefore,the caprock of the Chang 6 reservoir in the Yanchang Formation was evaluated.The authors tested and analyzed the chemical characteristics of water samples selected from 30 wells in the Chang 6 reservoir of Ansai Oilfield in the Ordos Basin.The results show that the Chang 6 reservoir water in Ansai Oilfield is dominated by calcium-chloride water type with a sodium chloride coefficient of generally less than 0.5.The chloride magnesium coefficients are between 33.7 and 925.5,most of which are greater than 200.The desulfurization coefficients range from 0.21 to 13.4,with an average of 2.227.The carbonate balance coefficients are mainly concentrated below 0.01,with an average of 0.008.The calcium and magnesium coefficients are between 0.08 and 0.003,with an average of 0.01.Combined with the characteristics of the four-corner layout of the reservoir water,the above results show that the graphics are basically consistent.The study indicates that the Chang 6 reservoir in Ansai Oilfield in the Ordos Basin is a favorable block for oil and gas storage with good sealing properties,great preservation conditions of oil and gas,and high pore connectivity.

QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations

Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.

Mechanical, electrical, and thermal expansion properties of carbon nanotube-based silver and silver–palladium alloy composites

The mechanical, electrical, and thermal expansion properties of carbon nanotube（CNT）-based silver and silver–palladium（10：1, w/w） alloy nanocomposites are reported. To tailor the properties of silver, CNTs were incorporated into a silver matrix by a modified molecular level-mixing process. CNTs interact weakly with silver because of their non-reactive nature and lack of mutual solubility. Therefore, palladium was utilized as an alloying element to improve interfacial adhesion. Comparative microstructural characterizations and property evaluations of the nanocomposites were performed. The structural characterizations revealed that decorated type-CNTs were dispersed, embedded, and anchored into the silver matrix. The experimental results indicated that the modification of the silver and silver–palladium nanocomposite with CNT resulted in increases in the hardness and Young＇s modulus along with concomitant decreases in the electrical conductivity and the coefficient of thermal expansion（CTE）. The hardness and Young＇s modulus of the nanocomposites were increased by 30%？40% whereas the CTE was decreased to 50%-60% of the CTE of silver. The significantly improved CTE and the mechanical properties of the CNT-reinforced silver and silver–palladium nanocomposites are correlated with the intriguing properties of CNTs and with good interfacial adhesion between the CNTs and silver as a result of the fabrication process and the contact action of palladium as an alloying element.

Temperature dependence of line parameters of 12C16O2 near 2.004 μm studied by tunable diode laser spectroscopy

The absorption spectrum of carbon dioxide at 2.004 μm has been recorded at sample temperatures between 218.0 K and room temperature, by using a high-resolution tunable diode laser absorption spectrometer（TDLAS） combined with a temperature controlled cryogenically cooled absorption cell. The self-, N^（2-）, and air-broadening coefficients for nine transitions of ^（12）C^（16）O_2 belonging to the 20012←00001 band in the 4987 cm^（-1）–4998 cm^（-1） region have been measured at different temperatures. From these measurements, we have further determined the temperature dependence exponents of the pressure-broadening coefficients. To the best of our knowledge, the temperature dependence parameters of the collisional broadening coefficients are reported experimentally for the first time for these nine transitions. The measured halfwidth coefficients and the air temperature dependence exponents of these transitions are compared with the available values reported in the literature and HITRAN 2012 database. Agreements and discrepancies are also discussed.

Ultrasonic Pulse Signal Resonance Features in Layered CFRP Within Voids

The ultrasonic pulse signal resonance features in layered carbon fiber reinforced plastic（CFRP） within voids were researched. The frequency domain model of acoustic wave propagation in multilayered medium was established. Then the reflection coefficient of multilayered CFRP within voids was numerically calculated. The results are as follows. When the CFRP laminate is tested by ultrasonic whose center frequency is close to the CFRP inherent resonant frequency, the ultrasonic may generate resonance phenomenon in CFRP. If CFRP contains evenly distributed voids, the frequency of resonant signal and its amplitude all decrease with the increase of porosity. For the thick section CFRP within local concentrated voids, the local concentrated voids near testing surface will cause signal frequency reduction and the decrease of its amplitude. But the voids which exist in layers far away from testing surface almost have no influence on signal resonance. The ultrasonic pulse echo testing was conducted for thick section CFRP specimen. The analysis results of testing signals were in accordance with the results of the numerical calculation, showing that the reflection coefficient frequency response model can effectively explain the ultrasonic resonance phenomenon in layered CFRP within voids.

Critical assessment of three kinds of activity coefficients of carbon and related mixing thermodynamic functions of Fe-C binary melts based on atom-molecule coexistence theory

Raoultian activity coefficients γ0c of C in infinitely dilute Fe-C binary melts at temperatures of 1833, 1873, 1923, and 1973 K have been determined from the converted mass action concentrations Nc of C in Fe-C binary melts by the developed AMCT-Ni model based on the atom-molecule coexistence theory （AMCT）. The obtained expression of γ0c by the developed AMCT-Ni model has been evaluated to be accurate based on the reported ones from the literature. Meanwhile, three activity coefficients γc,f%,c, andfH,c of C coupled with activity aR,C or a%,c or aH,c have been obtained by the developed AMCT-Ni model and assessed through comparing with the predicted ones by other models from the literature. The first-order activity interaction coefficients ec, ec, and hcc related to γc f%,c, and fH,c are also determined and assessed in comparison with the reported ones from the literature. Furthermore, the integral molar mixing thermodynamic functions such as AmixHm,Fe-C, △mix-Sm,Fe-C, and △mixGm,Fe-C of Fe-C binary melts over a temperature range from 1833 to 1973 K have been determined and evaluated to be valid based on the determined ones from the literature.

Simulation on thermodynamic state of ammonia carbonation at low temperature and low pressure

This study on thermodynamic property of NH3-CO2-H2O system provided the basic data for ammonia carbonation. Simulations on vapor-liquid equili- brium （VLE） of ammonia carbonation with different physical properties were discussed in NH3-H20 and NH3-CO2-H2O systems, respectively. The results indicated that at low temperature （303.15 K363.15 K） and pressure （0.1-0.4MPa）, the PR （Peng-Robinson） equation was suitable for the description of the thermodynamic state in NH3-H2O system. NRTL （Non-Random-Two-Liquid） series models were selected for NH3-CO2-H2O mixed electrolyte solution system. VLE data regression results showed that NRTL series models were suitable for describing thermodynamic properties of NH3-CO2-H2O system, because average relative error fitting with each model was about 1%. As an asymmetric electrolytes model in NRTL model, E-NRTLRK （Electrolyte NRTL Redlich Kwong） could most accurately fit VLE data of NH3-CO2- H2O system, with fitting error less than 1%. In the extent temperature range of 273.15 K363.15 K, the prediction of product component using E-NRTLRK model for ammonia carbonation agreed well with the data reported in literature.

Effect of Ti(C,N)Precipitation on Texture Evolution and Fish-Scale Resistance of Ultra-Low Carbon Ti-Bearing Enamel Steel

The Ti（C,N）precipitation and texture evolution in ultra-low carbon Ti-bearing enamel steel were studied to discover their correlation.Two different cooling paths of simulative coiling were adopted to gain different morphologies of Ti（C,N）precipitate in hot strips.It is found that the Ti（C,N）precipitate in hot strip using Path 2（put into asbestos box and air cooled）are finer and much more in quantity than that in hot strip using Path 1（held at 730℃ for 30min and furnace cooled）.The morphology of Ti（C,N）precipitate in hot strip has great effect on recrystallization texture in the subsequent cold-rolled annealed sheet.γ-fiber texture of strong recrystallization is gained in coldrolled and annealed sheet came from Path 1.On the contrary,in the one came from Path 2,theγ-fiber texture is weak.This may be due to the pinning force of numerous fine Ti（C,N）precipitate which retard the growth of preferential nucleated{111}orientated grains.Annealed steel sheets in the test came from both paths have excellent fishscale resistance.