Displacement characteristics of CO_(2)flooding in extra-high water-cut reservoirs

Carbon dioxide(CO_(2))flooding is a widely applied recovery method during the tertiary recovery of oil and gas.A high water saturation condition in reservoirs could induce a‘water shielding’phenomenon after the injection of CO_(2).This would prevent contact between the injected gas and the residual oil,restricting the development of the miscible zone.A micro-visual experiment of dead-end models,used to observe the effect of a film of water on the miscibility process,indicates that CO_(2)can penetrate the water film and come into contact with the residual oil,although the mixing is significantly delayed.However,the dissolution loss of CO_(2)at high water-cut conditions is not negligible.The oil-water partition coefficient,defined as the ratio of CO_(2)solubility in an oil-brine/two-phase system,keeps constant for specific reservoir conditions and changes little with an injection gas.The NMR device shows that when CO_(2)flooding follows water flooding,the residual oil decreasesdnot only in medium and large pores but also in small and micro pores.At levels of higher water saturation,CO_(2)displacement is characterized initially by a low oil production rate and high water-cut.After the CO_(2)breakthrough,the water-cut decreases sharply and the oil production rate increases gradually.The response time of CO_(2)flooding at high watercut reservoirs is typically delayed and prolonged.These results were confirmed in a pilot test for CO_(2)flooding at the P1-1 well group of the Pucheng Oilfield.Observations from this pilot study also suggest that a larger injection gas pore volume available for CO_(2)injection is required to offset the dissolution loss in high water saturation conditions.

Experimental and QSPR Studies on n-Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Aniline

The n-octanol/water partition coefficients （lgKow） of 18 substituted anilines were determined at 25 ℃ by shake-flask method. The geometrical optimization of substituted anilines has been performed at B3LYP/6-311G^＊＊ level with Gaussian98 program, and the molecular surface areas of substituted anilines were calculated using ChemOffice 2004 program. The calculated structural parameters of substituted anilines were used as theoretical descriptors and the two-parameter （molecular surface area （MA） and the energy of the highest occupied molecular orbital （EaoMo）） quantitative structure-property relationship （QSPR） model of lgKow for substituted aniline with molecular structural parameters was developed by multi-linear regression method. The regression coefficient square （r^2） is 0.990 and the standard deviation SE 0.109. The model was validated by variance inflation factors （VIF） and t-test, and the results show that there exists small self-correlation between variables of the model with perfect stability. The model gives results in good qualitative agreement with experimental data. At last, the model was applied to predict lgKow values of five substituted anilines whose lgKow values have not been determined experimentally.

Research on Water Resources Conservation of Mountain River Based on the Concept of Region Partition

Presently concepts and methods related to water resources conservation of mountain rivers are seriously insufficient,and its level is far from being adaptable to the development of a harmonious society.As mountain ecosystems play a key role in water resources conservation of mountain rivers,and the characteristics of mountain ecosystems and hydrologic features of mountain river follow strong temporal and spatial distribution,partition theory can be applied to the water resources conservation of mountain river.This theory observes the following partition principles:regional relativity,spatial continuity,integralcounty,meeting management needs,hierarchical principle,and comparability principle.And it lays equal emphasis on both water resources conservation and environmental protection,on both water quality conservation and water quantity protection,on the combination of water features,water cycle and water pollution.In the partition methods,index method and map superposition method will be applied in region partition.The example of region partition of water resources conservation in the upper reaches of the Yangtze River shows that the partition theory is practicable in water resources conservation of mountain rivers,and it provides a platform for future study in water resources conservation.

DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners

Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.

Partitioning of water soluble organic carbon in three sediment size fractions:Effect of the humic substances

Water soluble organic carbon （WSOC） in sediments plays an important role in transference and transformation of aquatic pollutants. This article investigated the inherent mechanisms of how sediemnt grain size affect the partitioning coeffcient （k） of WSOC. Influences of NaOH extracted humic substances were particularly focused on. Sediments were sampled from two cross-sections of the middle Yellow River and sieved into three size fractions （〈 63 μm, 63-100 μm, and 100-300 μm）. The total concentration of WSOC in sediments （Cwsoc） and k were estimated using multiple water-sediment ratio experiments. Results showed that Cwsoc ranged from 0.012 to 0.022 mg/g, while k ranged from 0.8 to 3.9 L/kg. Correlations between the spectrum characteristics of NaOH extracted humic substances and k were analyzed. Strong positive correlations are determined between k and the aromaticity indicators of NaOH extracted humic substances in different sediment size fractions. Comparing with finer fractions （〈 63 μm）, k is higher in larger size fractions （63- 100 μm and 100-300 μm） related to higher aromaticity degree of NaOH extracted humic substances mostly. While negative relationship between k and the area ratio of fourier transform infrared spectroscopy （FT-IR） at 3400 and 1430 cm^-1 implied that the lowest k was related to the highest concentration of acidic humic groups in particles 〈 63 μm. WSOC in finer fractions （〈 63 μm） is likely to enter into pore water, which may further accelerate the transportation of aquatic contaminants from sediment to water.

QSPR of n-Octanol/water Partition Coefficient (lgK_(ow)) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates

Quantum chemistry parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxy-lates were computed at the 6-31G＊ level in fully optimal manner using B3LYP method of density functional theory （DFT）. With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient （lgKow） were developed using the structural and thermodynamic parameters of 28 alkyl（1-phenylsulfonyl） cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient （R^2） was 0.9452 and the cross-validation squared correlation coefficient （Rcv^2） 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor （VIF） and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.

Studies of n-Octanol/water Partition Coefficients (lgK_(ow)) for Organophosphate Compounds by Density Functional Theory

Optimized calculation of 35 dialkyl phenyl phosphate compounds （OPs） was carded out at the B3LYP/6-31G^＊ level in Gaussian 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained parameters were taken as theoretical descriptors to establish the novel QSPR model for predicting n-octanol/water partition coefficients （lgKow） of OPs. The new model achieved in this work contains three variables, i.e., molecular volume （Vm）, dipole moment of the molecules （μ） and enthalpy （H^0）. For this model, R^2 = 0.9167 and SD = 0.31 at large t values. In addition, the variation inflation factors （VIF） of variables are all close to 1.0, suggesting high accuracy of the predicting model. And the results of cross-validation test （q^2 = 0.8993） and method validation also showed the model of this study exhibited optimum stability and better predictive power than that from semi-empirical method. The model achieved can be used to predict IgKow of congeneric compounds.

Determination and Correlation of 1-Octanol/Water Partition Coefficients for Six Quinolones from 293.15 K to 323.15 K

A shake-flask method was used to determine 1-octanol/water partition coefficients of ofloxacin, norfloxacin, lomefloxacin, ciprofloxacin, pefloxacin and pipemidic acid from 293.15 K to 323.15 K. The results show that 1-octanol/water partition coefficient of each quinolone increased with the increase of temperature. Based on the fluid phase equilibrium theory, the thermodynamic relationship of 1-octanol/water partition coefficient depending on the temperature was proposed, and the changes of enthalpy, entropy, and Gibbs free energy for quinolones partitioning in 1-octanol/water were determined, respectively. Quinolones molecules partitioning in 1-octanol/water was mainly an entropy driving process, during which the order degree of system decreased. The temperature effects of 1-octanol/water partition coefficient were investigated. The results show that its magnitude is the same as the values in the literature.

QSPR Study on Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Naphthalin Compounds

Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.

QSPR Studies on the Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Anilines with 2D and 3D Methods

Octanol/water partition coefficient （Kow） is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship （QSPR） studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method （multiple linear regression, MLR） and 3D method （comparative molecular field analysis, CoMFA） were applied in this study. Successful 2D and 3D models yielded the correlation coefficient （R2） values of 0.981 and 0.966 and the Leave-One-Out （LOO） cross-validated correlation coefficient （q2） values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds＇ potential harm to the environment.

Estimation of n-Octanol/water Partition Coeffi-cients(lgK_(ow)) and the Aqueous Solubility(-lg_(Sw)) of all PCDF Congeners by Density Functional Theory

Optimized calculation of dibenzofuran （DF） and 135 polychlorinated dibenzofurans （PCDFs） was carried out at the B3LYP/6-31G＊ level in GAUSSIAN 98 program. Based on the theoretical linear solvation energy relationship （TLSER） model, the obtained structural parameters were taken as theoretical descriptors to establish the novel quantitative structureproperty relationship （QSPR） model for predicting n-octanol/water partition coefficients （lgKow） of PCDFs. The new model of lgKow achieved in this work contains three variables： energy of the highest occupied molecular orbital （EHOMO）, the most negative atomic partial charge （q^-） and average molecular polarizability （a）, of which R^2= 0.9011 and SD = 0,17 with larger t values. In addition, the variation inflation factors （VIF） of variables in the present model are all less than 5.5, suggesting high accuracy of the lgKow model. And the results of cross-validation test （q^2 = 0.8688） and method validation also show this model exhibits optimum stability and better predictive power than semi-empirical method. At the same time, it is found that the aqueous solubility （-lgSw） has high relative correlation with constant volume molar heat capacity （Cv^0）, of which R^2 = 0.9777 and SD = 0.22. Moreover, lgKow and -lgSw values of all PCDF congeners were predicted respectively.

Rainfall Partitioning for Integrated Water Resources Management： Case Study of Upper Blue Nile Basin, Ethiopia

The Upper Blue Nile Basin, the highest sources of the Nile River flow through this area, is still under severe land degradation, which aggravates water scarcity. The productivity of subsistence farming is below 50% of the potential of agriculture, mainly because of inappropriate rainwater management. At farm level, rainwater is exposed to poor partitioning described as flooding, land degradation, siltation and water scarcity for domestic, irrigation, hydropower and environmental uses in the basin. Hence, it is one of the root causes of food-insecurity in the region. To reverse this situation and achieve increased rainwater productivity knowledge of rainfall partitioning at grassroots level is significantly important. However, rainwater partitioning and partitioning points are not clearly known by farmers in the area. Besides, understanding water-routes helps to manage rainwater with integrated water resources management （IWRM） processes. The objective of this study was to identify the knowledge gap of farmers and experts on rainwater partitioning that help for increased water productivity. Intensive monitoring and interviews have been carried out for 81 farmers and 22 local experts in three pilot sites. The interviewed farmers and experts are clearly aware of the runoff partitioning, since it is easily observable. While, only 10% of the farmers and 25% of experts know about evaporation partitioning, which is the largest compared to other losses. The paper gives recommendations for better understanding of rainfall partitioning points and management of water-routes at grassroots level to increase rainwater productivity and enhance food security in the area with IWRM processes.

Distribution and partitioning of heavy metals in large anthropogenically impacted river, the Pearl River, China

In order to evaluate the distribution and partitioning characteristics of heavy metals in the large anthropogenically impacted Pearl River Basin, the contents of ‘‘anthropophile'' elements(Cr, Ni, Cu, Zn, Cd and Pb,which are clearly influenced by human activities) were determined, and their partitioning coefficients(Kd) between water and sediments and enrichment factors(EF) were calculated for samples collected at different locations along the Pearl River main stream. The modified BCR sequential extraction procedure(proposed by the European Community Bureau of Reference in 1993), which involves the successive extraction of metals in a decreasing order of reactivity, was applied. Sediment samples from the upper,middle, and lower reaches were included in this study. The results showed that the content of most metals in water and sediment samples gradually increases from upstream to downstream, suggesting a possible input from human activities as shown by their increasing high EF, ranged from 1.4 to 3.9 for Cu, from 1.4 to 6.7 for Zn, from 2.5 to59.1 for Cd, and from 1.7 to 8.9 for Pb, respectively. Thehigher partition coefficients(Kd) for Cr, Zn, and Pb(10~5–10~6) indicated that they were mainly transported in solid phase, while parts of Ni, Cu, and Cd were transported in dissolved phase as they display relatively lower Kdin the range of 10~4–10~5. According to the results of the BCR leaching, the percentage of non-residual fraction of heavy metals in the sediments showed a decreasing order of Cd [ Pb [ Zn [ Cu [ Ni [ Cr, implying that Cd and Pb were more active and bioavailable compared to the other four metals, and thus would be potentially more harmful to the watershed ecosystem.

Activity patterns and resource partitioning: seven species at watering sites in the Altun Mountains, China

As part of a larger project to examine the richness and distribution of wildlife in Kumtag Desert area, we conducted camera trapping surveys during the period 2010–2012 at seven watering sites in an arid region of the Altun Mountains in western China. Information on activity patterns of the wild bactrian camel (Camelus ferus), kiang (Equus kiang), goitered gazelle (Gazella subgutturosa), argali (Ovis ammon), blue sheep (Pseudois nayaur), red fox (Vulpes vulpes), and wolf (Canis lupus) was obtained. We found that the wild camel, kiang, goitered gazelle, argali, and blue sheep were predominantly diurnal at watering sites, whereas red fox and wolf were nocturnal. Five herbivores partitioned the use of watering sites in a temporal manner to minimize the risk of predation by carnivores. The wild camel was the dominant herbivorous species at the watering sites. The kiang, goitered gazelle, argali, and blue sheep displayed adaptive water use by altering spatial or temporal patterns based on the presence or absence of wild camel, to minimize the risk of interspecific strife. These results are suggestive of the differences in activity patterns that might modulate water partitioning by different species, and provide insights for the development of conservation strategies for integrated species and decisions regarding water development in the Altun Mountains.

Structural Characterization and Octanol/water Partition Coefficients(LogP) Prediction for Oxygen-containing Organic Compounds

New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.

Function of Soils in Regulating Rainwater in Southern China: Impacts of Land Uses and Soils

One of the most important functions of soils is to regulate rainwater and mitigate flooding and associated damages; this function can be estimated by the rainwater regulation ratio （η）, i.e., percent of regulated rainwater. Fifteen experimental plots were set up on the hills in Yingtan of Jiangxi Province, southern China. These plots were under three land use patterns, cultivated cropland, noncultivated land, and orchard interplanted with cash crops. With aid of an artificial rainfall simulator and Guelph method, rainfall, runoff, soil infiltration, and so on were measured in situ. Results showed that the orchard interplanted with cash crops was more effective in regulating rainwater than the other two land use patterns. When the maximum infiltration intensity was three times higher than the observed mean,η was higher than 70% for all plots. 77 was related to land use, slope gradient, and soil properties such as soil infiltration, organic carbon, bulk density, and texture. There is still more room to improve capacity of rainwater drainage （underground percolation） than that of rainwater storage in soils. Therefore, enhancing soil permeability is vital to improve the rainwater regulation efficiency in soils.

Optimal root system strategies for desert phreatophytic seedlings in the search for groundwater

Desert phreatophytes are greatly dependent on groundwater, but how their root systems adapt to different groundwater depths is poorly understood. In the present study, shoot and root growths of Alhagi sparsifolia Shap. seedlings were studied across a gradient of groundwater depths. Leaves, stems and roots of different orders were measured after 120 days of different groundwater treatments. Results indicated that the depth of soil wetting front and the vertical distribution of soil water contents were highly controlled by groundwater depths. The shoot growth and biomass of A. sparsifolia decreased, but the root growth and rooting depth increased under deeper groundwater conditions. The higher ratios of root biomass, root/shoot and root length/leaf area under deeper groundwater conditions implied that seedlings of A. sparsifolia economized carbon cost on their shoot growths. The roots of A. sparsifolia distributed evenly around the soil wetting fronts under deeper groundwater conditions. Root diameters and root lengths of all orders were correlated with soil water availabilities both within and among treatments. Seedlings of A. sparsifolia produced finer first- and second-order roots but larger third- and fourth-order roots in dry soils. The results demonstrated that the root systems of desert phreatophytes can be optimized to acquire groundwater resources and maximize seedling growth by balancing the costs of carbon gain.

Water Quality Assessment of Jose Antonio Alzate Dam, the Lerma River and Its Tributaries in the State of Mexico, Mexico

Water quality was evaluated at sites of the Jose Antonio Alzate Dam, the rivers Lerma, Tejalpa and Temoaya in the State of Mexico, Mexico. The variables measured included pH, conductivity, temperature, dissolved oxygen (DO), ammonia, nitrates, sulfates, sulfides and metal concentrations (Cu and Pb). Chemical speciation for dissolved metals in the aqueous phase was obtained using measured concentrations and the software MINEQL+ (4.5);metal partition coefficients was also obtained using dissolved and particulate concentrations of metals. Hydraulic behavior of the studied water bodies was investigated and the fate of Cu and Pb ions was simulated. The simulation results indicate that the Lerma River provides the majority of organic matter and metal contaminants as a result of a poor oxygen saturation velocity, and showed a slight improvement when the Lerma River is subjected to its tributaries Tejalapa and Temoaya Rivers. Under the reducing conditions predominating along the dam and from the results of aqueous phase chemical speciation, it was found that sulfide metal-associated species are the ones that predominate. It was demonstrated that in general, the rivers Tejalapa and Temoaya presented the best water quality. The Lerma River oxygen saturation improves after the rainy season, but it worsens during the dry season. Due to irregular topography, the small slope prevailing in the Lerma River, and the almost nonexisting water flow, zones with different characteristics are formed within the dam. The sedimentation contributes in the generation of local eddies causing the existence of a small diffusive flow. The order of partition coefficient was Pb > Cu. Cu presented the highest risk levels in the dissolved phase.

Henry’s Equilibrium Partitioning between Ground Water and Soil Air: Predictions versus Observations

Humans spend 64% - 94% of their time indoors;therefore, indoor air quality is very important for potential exposure to volatile organic compounds (VOC). The source of VOC in the subsurface may come from accidental or intentional releases, leaking landfills or leaking underground and above-ground storage tanks. Once these contaminants are present near or beneath buildings, they may move as a vapour through soil gas and enter the building. A large number of vapour intrusion (VI) algorithms have been published in peer-reviewed publications that link indoor VOC concentrations to the contamination of soils. These models typically include phase partitioning calculations of VOC based on Henry’s law to estimate the concentration of a particular contaminant in soil gas. This paper presents the results from a series of laboratory experiments concerning the use of the Henry’s Law constant for the calculation of toluene concentrations in equilibrium between ground water and soil air. A series of column experiments were conducted with various toluene concentrations in artificial (ground) water to contrast the predicted and observed (soil) air concentrations. The experiments which exclude soil material show a toluene fugacity behaviour roughly in line with Henry’s law whereas the experiments which include soil material result in equilibrium soil concentrations which were around one order-of-magnitude lower than was expected from a Henry Law-based estimation. It is concluded that for toluene inclusion of Henry’s Law in VI algorithms does not provide an adequate description of volatilisation in soils and may lead to an overestimation of health risk. Instead, a model based on a simple description of the relevant intermolecular interactions could be explored.

纳米石杉碱甲脂质体的热稳定性及分配系数

采用薄膜旋蒸-超声法制备了纳米石杉碱甲脂质体(Hup-A-Lip),并对其微观形貌、包封率、相变温度、分配系数及生物利用度等进行了研究.结果表明:Hup-A-Lip呈粒径约40 nm的球形结构;包封率为(82.74±2.68)%;相变温度为67℃,在25~60℃具有较好的热力学稳定性;Hup-A-Lip中药物与脂质体膜之间的作用力以静电相互作用和氢键为主;石杉碱甲(Hup-A)经脂质体包封后,明显提高了游离药物的生物利用度.