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Sample records for adsorption distribution coefficient

  1. Adsorption coefficients for TNT on soil and clay minerals

    NASA Astrophysics Data System (ADS)

    Rivera, Rosángela; Pabón, Julissa; Pérez, Omarie; Muñoz, Miguel A.; Mina, Nairmen

    2007-04-01

    To understand the fate and transport mechanisms of TNT from buried landmines is it essential to determine the adsorption process of TNT on soil and clay minerals. In this research, soil samples from horizons Ap and A from Jobos Series at Isabela, Puerto Rico were studied. The clay fractions were separated from the other soil components by centrifugation. Using the hydrometer method the particle size distribution for the soil horizons was obtained. Physical and chemical characterization studies such as cation exchange capacity (CEC), surface area, percent of organic matter and pH were performed for the soil and clay samples. A complete mineralogical characterization of clay fractions using X-ray diffraction analysis reveals the presence of kaolinite, goethite, hematite, gibbsite and quartz. In order to obtain adsorption coefficients (K d values) for the TNT-soil and TNT-clay interactions high performance liquid chromatography (HPLC) was used. The adsorption process for TNT-soil was described by the Langmuir model. A higher adsorption was observed in the Ap horizon. The Freundlich model described the adsorption process for TNT-clay interactions. The affinity and relative adsorption capacity of the clay for TNT were higher in the A horizon. These results suggest that adsorption by soil organic matter predominates over adsorption on clay minerals when significant soil organic matter content is present. It was found that, properties like cation exchange capacity and surface area are important factors in the adsorption of clayey soils.

  2. Overall Heat and Mass Transfer Coefficient of Water Vapor Adsorption

    NASA Astrophysics Data System (ADS)

    Hamamoto, Yoshinori; Mori, Hideo; Godo, Masazumi; Miura, Kunio; Watanabe, Yutaka; Ishizawa, Toshihiko; Takatsuka, Takeshi

    A fundamental investigation was performed to develop a compact and simple desiccant ventilation unit which is one of the main components of a novel energy saving air-conditioning system. Water vapor in the air is adsorbed and/or desorbed to be controlled the humidity of supply air through a unit of an adsorbent rotor. A numerical simulation helps to understand the phenomena of heat and mass transfer in the rotor block. Overall transfer coefficients were estimated by performing both experiment and calculation. It was examined that the transient overall equivalent heat and mass transfer coefficient was not constant. It seems that both film fluid and diffusion resistance govern the coefficients in the block, and the influence of air flow on the time averaged coefficients is estimated by a considering the laminar forced convection from a flat plate. There is little difference of the coefficient between adsorption and desorption process. The correlation and fitting parameters are presented for prediction of the overall heat and mass transfer coefficients. The estimation accuracy was improved.

  3. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families.

    PubMed

    Langeron, Julie; Blondel, Alodie; Sayen, Stéphanie; Hénon, Eric; Couderchet, Michel; Guillon, Emmanuel

    2014-01-01

    Forty pesticides were selected in function of their chemical families and their physico-chemical properties to represent a wide range of pesticide properties. Adsorption of these pesticides was studied on two soils by batch experiments. The two soils differed largely in organic matter and calcite contents. Distribution coefficient Kd was determined for each pesticide on the two soils. Adsorption was higher for the soil having the highest organic matter content and the lowest calcite content. In order to identify pesticide properties governing retention, eight molecular descriptors were determined from three-dimensional (3D) structure of molecules. Class-specific quantitative structure properties relationship (QSPR) soil adsorption models using one and two parameters were developed from experimental Kd. Three properties seemed to influence most retention of pesticides: hydrophobicity, solubility, and polarisability. Models combining these properties were suggested and discussed.

  4. Computing spatial information from Fourier coefficient distributions.

    PubMed

    Heinz, William F; Werbin, Jeffrey L; Lattman, Eaton; Hoh, Jan H

    2011-05-01

    The spatial relationships between molecules can be quantified in terms of information. In the case of membranes, the spatial organization of molecules in a bilayer is closely related to biophysically and biologically important properties. Here, we present an approach to computing spatial information based on Fourier coefficient distributions. The Fourier transform (FT) of an image contains a complete description of the image, and the values of the FT coefficients are uniquely associated with that image. For an image where the distribution of pixels is uncorrelated, the FT coefficients are normally distributed and uncorrelated. Further, the probability distribution for the FT coefficients of such an image can readily be obtained by Parseval's theorem. We take advantage of these properties to compute the spatial information in an image by determining the probability of each coefficient (both real and imaginary parts) in the FT, then using the Shannon formalism to calculate information. By using the probability distribution obtained from Parseval's theorem, an effective distance from the uncorrelated or most uncertain case is obtained. The resulting quantity is an information computed in k-space (kSI). This approach provides a robust, facile and highly flexible framework for quantifying spatial information in images and other types of data (of arbitrary dimensions). The kSI metric is tested on a 2D Ising model, frequently used as a model for lipid bilayer; and the temperature-dependent phase transition is accurately determined from the spatial information in configurations of the system.

  5. Gasoline-Water Distribution Coefficients of Xylidines

    DTIC Science & Technology

    1943-06-01

    sample calculated. The extinction (absorption) of light is related to the concentration of the absorbing group by the Beer - Lambert law. It was neceaaar...the use of a Beckman quartz spectrophotometer . Data obtained 1dth the spectzrograph were checzed with the spectrophotom- eter and were reproducible to...within 5 percent of the value of the distribution coefficient given, The use of the spectrophotometer greatly enhanced the speed with which the

  6. Effective distribution coefficient in magnetic Czochralski growth

    NASA Astrophysics Data System (ADS)

    Hurle, D. T. J.; Series, R. W.

    1985-10-01

    The analysis by Burton, Prim and Slichter (1953) of the dependence of the effective distribution coefficient (keff) on the growth and crystal rotation rates in Czochralski growth is extended to include the effect of an imposed steady axial magnetic field. The theory is based on the analysis of the hydromagnetic flow at a rotating disk due to Kakutani (1962). It is shown that keff approaches unity as the field increases. The likely effects of this on the growth of silicon and gallium arsenide are discussed.

  7. Sedimentation coefficient distributions of large particles.

    PubMed

    Schuck, Peter

    2016-07-21

    The spatial and temporal evolution of concentration boundaries in sedimentation velocity analytical ultracentrifugation reports on the size distribution of particles with high hydrodynamic resolution. For large particles such as large protein complexes, fibrils, viral particles, or nanoparticles, sedimentation conditions usually allow migration from diffusion to be neglected relative to sedimentation. In this case, the shape of the sedimentation boundaries of polydisperse mixtures relates directly to the underlying size-distributions. Integral and derivative methods for calculating sedimentation coefficient distributions g*(s) of large particles from experimental boundary profiles have been developed previously, and are recapitulated here in a common theoretical framework. This leads to a previously unrecognized relationship between g*(s) and the time-derivative of concentration profiles. Of closed analytical form, it is analogous to the well-known Bridgman relationship for the radial derivative. It provides a quantitative description of the effect of substituting the time-derivative by scan differences with finite time intervals, which appears as a skewed box average of the true distribution. This helps to theoretically clarify the differences between results from time-derivative method and the approach of directly fitting the integral definition of g*(s) to the entirety of experimental boundary data.

  8. Volumetric interpretation of protein adsorption: Partition coefficients, interphase volumes, and free energies of adsorption to hydrophobic surfaces.

    PubMed

    Noh, Hyeran; Vogler, Erwin A

    2006-12-01

    The solution-depletion method of measuring protein adsorption is implemented using SDS gel electrophoresis as a separation and quantification tool. Experimental method is demonstrated using lysozyme (15kDa), alpha-amylase (51kDa), human serum albumin (66kDa), prothrombin (72kDa), immunoglobulin G (160kDa), and fibrinogen (341kDa) adsorption from aqueous-buffer solution to hydrophobic octyl-sepharose and silanized-glass particles. Interpretive mass-balance equations are derived from a model premised on the idea that protein reversibly partitions from bulk solution into a three-dimensional (3D) interphase volume separating the physical-adsorbent surface from bulk solution. Theory both anticipated and accommodated adsorption of all proteins to the two test surfaces, suggesting that the underlying model is descriptive of the essential physical chemistry of protein adsorption. Application of mass balance equations to experimental data quantify partition coefficients P, interphase volumes V(I), and the number of hypothetical layers M occupied by protein adsorbed within V(I). Partition coefficients quantify protein-adsorption avidity through the equilibrium ratio of interphase and bulk-solution-phase w/v (mg/mL) concentrations W(I) and W(B), respectively, such that P identical withW(I)/W(B). Proteins are found to be weak biosurfactants with 45adsorption -6RT<(DeltaG(adsphobic)(0)=-RTlnP)<-4RT. These measurements corroborate independent estimates obtained from interfacial energetics of adsorption (tensiometry) and are in agreement with thermochemical measurements for related proteins by hydrophobic-interaction chromatography. Proteins with molecular weight MW<100kDa occupy a single layer at surface saturation whereas the larger proteins IgG and fibrinogen required two layers.

  9. An Investigation of the Sampling Distribution of the Congruence Coefficient.

    ERIC Educational Resources Information Center

    Broadbooks, Wendy J.; Elmore, Patricia B.

    This study developed and investigated an empirical sampling distribution of the congruence coefficient. The effects of sample size, number of variables, and population value of the congruence coefficient on the sampling distribution of the congruence coefficient were examined. Sample data were generated on the basis of the common factor model and…

  10. Distribution Coefficients of Impurities in Metals

    NASA Astrophysics Data System (ADS)

    Pearce, J. V.

    2014-04-01

    Impurities dissolved in very pure metals at the level of parts per million often cause an elevation or depression of the freezing temperature of the order of millikelvins. This represents a significant contribution to the uncertainty of standard platinum resistance thermometer calibrations. An important parameter for characterizing the behavior of impurities is the distribution coefficient , which is the ratio of the solid solubility to liquid solubility. A knowledge of for a given binary system is essential for contemporary methods of evaluating or correcting for the effect of impurities, and it is therefore of universal interest to have the most complete set of values possible. A survey of equilibrium values of (in the low concentration limit) reported in the literature for the International Temperature Scale of 1990 fixed points of Hg, Ga, In, Sn, Zn, Al, Au, Ag, and Cu is presented. In addition, thermodynamic calculations of using MTDATA are presented for 170 binary systems. In total, the combined values of from all available sources for 430 binary systems are presented. In addition, by considering all available values of for impurities in 25 different metal solvents (1300 binary systems) enough data are available to characterize patterns in the value of for a given impurity as a function of its position in the periodic table. This enables prediction of for a significant number of binary systems for which data and calculations are unavailable. By combining data from many sources, values of for solutes (atomic number from 1 to 94) in ITS-90 fixed points from Hg to Cu are suggested, together with some tentative predicted values where literature data and calculations are unavailable.

  11. Acetylated lysozyme as impurity in lysozyme crystals: constant distribution coefficient

    NASA Astrophysics Data System (ADS)

    Thomas, B. R.; Chernov, A. A.

    2001-11-01

    Hen egg white lysozyme (HEWL) was acetylated to modify molecular charge keeping the molecular size and weight nearly constant. Two derivatives, A and B, more and less acetylated, respectively, were obtained, separated, purified and added to the solution from which crystals of tetragonal HEWL crystals were grown. Amounts of the A and B impurities added were 0.76, 0.38 and 0.1 mg/ml and 0.43, 0.22, 0.1 mg/ml, respectively. The HEWL concentration were 20, 30 and 40 mg/ml. The crystals grown in 18 experiments for each impurity concentration and supersaturation were dissolved and quantities of A or B additives in these crystals were analyzed by cation exchange high performance liquid chromatography. All the data for each set of 18 samples with the different impurity and regular HEWL concentrations is well described by one distribution coefficient K=2.15±0.13 for A and K=3.42±0.25 for B. According to definition of K by Eq. (1) in the text, the condition K=const is equivalent to a decrease of impurity amount in the crystal as the supersaturation increases. The observed independence of the distribution coefficient on both the impurity concentration and supersaturation is explained by the dilution model described in this paper. It shows that the impurity adsorption and incorporation rates are proportional to the impurity concentration and that the growth rate is proportional to the concentration of crystallizing protein in solution. The frequency at which an impurity molecules irreversibly join the crystal was estimated to be 3 s -1, much higher than such frequency for regular crystal molecules 5×10 -2 s -1 at 30 mg/ml lysozyme concentration. Reasons for this inequality are discussed.

  12. Coefficient of distribution of some organophosphorous pesticides in rat tissue.

    PubMed

    Garcia-Repetto, R; Martinez, D; Repetto, M

    1995-06-01

    Coefficient of distribution in tissue is proposed as an indicator of the affinity of xenobiotics for different tissues and their tendency to accumulate. The present study shows the distribution of some organophosphorous pesticides in rat tissues. Using the coefficient of distribution we established the preference of these insecticides for the various tissues. Each pesticide had a specific pattern of affinity for different tissues.

  13. Distribution coefficients of rare earth ions in cubic zirconium dioxide

    NASA Astrophysics Data System (ADS)

    Romer, H.; Luther, K.-D.; Assmus, W.

    1994-08-01

    Cubic zirconium dioxide crystals are grown with the skull melting technique. The effective distribution coefficients for Nd(exp 3+), Sm(exp 3+) and Er(sup 3+) as dopants are determined experimentally as a function of the crystal growth velocity. With the Burton-Prim-Slichter theory, the equilibrium distribution coefficients can be calculated. The distribution coefficients of all other trivalent rare earth ions can be estimated by applying the correlation towards the ionic radii.

  14. Coefficient Omega Bootstrap Confidence Intervals: Nonnormal Distributions

    ERIC Educational Resources Information Center

    Padilla, Miguel A.; Divers, Jasmin

    2013-01-01

    The performance of the normal theory bootstrap (NTB), the percentile bootstrap (PB), and the bias-corrected and accelerated (BCa) bootstrap confidence intervals (CIs) for coefficient omega was assessed through a Monte Carlo simulation under conditions not previously investigated. Of particular interests were nonnormal Likert-type and binary items.…

  15. An Investigation of the Sampling Distributions of Equating Coefficients.

    ERIC Educational Resources Information Center

    Baker, Frank B.

    1996-01-01

    Using the characteristic curve method for dichotomously scored test items, the sampling distributions of equating coefficients were examined. Simulations indicate that for the equating conditions studied, the sampling distributions of the equating coefficients appear to have acceptable characteristics, suggesting confidence in the values obtained…

  16. Correlation of Henry's law, virial coefficients for the adsorption of hydrocarbons and chlorofluorocarbons on microporous solids

    SciTech Connect

    Rybolt, T.R.; Olson, D.R. . Dept. of Chemistry)

    1994-03-15

    Correlations were developed and used to calculate gas-solid interaction energy parameters which in turn were used to calculate Henry's law constants for the adsorption of a series of hydrocarbons and chlorofluorocarbons on either a 13X zeolite or a microporous carbon, SuperSorb. The adsorption energetic parameter was correlated with the boiling point, critical constant ratio (critical temperature divided by the square root of the critical pressure), number of carbon atoms, and molecular structure or atomic structure of the adsorbate molecule. These correlations were used to calculate gas-solid interaction energies and, with a selection of the gas-solid interaction potential parameters, were used in an integral expression to calculate the gas-solid virial coefficients. The critical constant ratio was found to provide the best means of predicting the gas-solid interaction energy and the corresponding second gas-solid virial coefficient. This approach could be used to predict the extent adsorption in the Henry's law region using only adsorbate molecular properties where energy correlations have been previously established for a series of adsorbate molecules.

  17. On the distribution of seismic reflection coefficients and seismic amplitudes

    SciTech Connect

    Painter, S.; Paterson, L.; Beresford, G.

    1995-07-01

    Reflection coefficient sequences from 14 wells in Australia have a statistical character consistent with a non-Gaussian scaling noise model based on the Levy-stable family of probability distributions. Experimental histograms of reflection coefficients are accurately approximated by symmetric Levy-stable probability density functions with Levy index between 0.99 and 1.43. These distributions have the same canonical role in mathematical statistics as the Gaussian distribution, but they have slowly decaying tails and infinite moments. The distribution of reflection coefficients is independent of the spatial scale (statistically self-similar), and the reflection coefficient sequences have long-range dependence. These results suggest that the logarithm of seismic impedance can be modeled accurately using fractional Levy motion, which is a generalization of fractional Brownian motion. Synthetic seismograms produced from the authors` model for the reflection coefficients also have Levy-stable distributions. These isolations include transmission losses, the effects of reverberations, and the loss of resolution caused by band-limited wavelets, and suggest that actual seismic amplitudes with sufficient signal-to-noise ratio should also have a Levy-stable distribution. This prediction is verified using post-stack seismic data acquired in the Timor Sea and in the continental USA. However, prestack seismic amplitudes from the Timor Sea are nearly Gaussian. They attribute the difference between prestack and poststack data to the high level of measurement noise in the prestack data.

  18. Estimates of the Sampling Distribution of Scalability Coefficient H

    ERIC Educational Resources Information Center

    Van Onna, Marieke J. H.

    2004-01-01

    Coefficient "H" is used as an index of scalability in nonparametric item response theory (NIRT). It indicates the degree to which a set of items rank orders examinees. Theoretical sampling distributions, however, have only been derived asymptotically and only under restrictive conditions. Bootstrap methods offer an alternative possibility to…

  19. Cesium adsorption and distribution onto crushed granite under different physicochemical conditions.

    PubMed

    Tsai, Shih-Chin; Wang, Tsing-Hai; Li, Ming-Hsu; Wei, Yuan-Yaw; Teng, Shi-Ping

    2009-01-30

    The adsorption of cesium onto crushed granite was investigated under different physicochemical conditions including contact time, Cs loading, ionic strength and temperature. In addition, the distribution of adsorbed Cs was examined by X-ray diffraction (XRD) and EDS mapping techniques. The results showed that Cs adsorption to crushed granite behaved as a first-order reaction with nice regression coefficients (R(2) > or = 0.971). Both Freundlich and Langmuir models were applicable to describe the adsorption. The maximum sorption capacity determined by Langmuir model was 80 micromol g(-1) at 25 degrees C and 10 micromol g(-1) at 55 degrees C. The reduced sorption capacity at high temperature was related to the partial enhancement of desorption from granite surface. In general, Cs adsorption was exothermic (DeltaH<0, with median of -12 kJ mol(-1)) and spontaneous (DeltaG<0, with median of -6.1 at 25 degrees C and -5.0 kJ mol(-1) at 55 degrees C). The presence of competing cations such as sodium and potassium ions in synthetic groundwater significantly reduces the Cs adsorption onto granite. The scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM/EDS) mapping method provided substantial evidences that micaceous minerals (biotite in this case) dominate Cs adsorption. These adsorbed Cs ions were notably distributed onto the frayed edges of biotite minerals. More importantly, the locations of these adsorbed Cs were coincided with the potassium depletion area, implying the displacement of K by Cs adsorption. Further XRD patterns displayed a decreased intensity of signal of biotite as the Cs loading increased, revealing that the interlayer space of biotite was affected by Cs adsorption.

  20. Application of distribution coefficients to radiological assessment models

    SciTech Connect

    Schell, W.R.; Sanchez, A.L.; Underhill, D.W.; Thomas, E.

    1985-01-01

    A field and laboratory investigation of the transport of fallout radionuclides in natural, organic rich ecosystems has been initiated. Mountain-top peat bogs in Pennsylvania, New York and Virginia were sampled by coring, dated by Pb-210 methods and measured for bomb-produced Sr-90, Pu-239, 240, and Cs-137; laboratory measurements of the distribution coefficients for Cs-137, Sr-85, Ru-106, Am-241, and Co-57 by the constant shaking method have been made. These natural terrestrial ecosystems are labeled with fallout radionuclides from nuclear weapons tests which are environmental tracers of element transport. To explain the differences between the input from fallout and the distribution of Cs-137 in peat cores, a simple ''theoretical plate'' transport model has been used. Each year of growth is assumed to be a ''theoretical plate'' and Cs-137 deposited is transferred between plates by advection and mixing processes. The annual deposition of Cs-137 occurs on the (then) uppermost layer and is proportional to the atmospheric input. The theoretical plate model finds values of the advection and mixing coefficients which give the best fit between Cs-137 profile in the bog and the atmospherically-derived Cs-137. For the three bogs tested so far, the advection coefficients indicate an upward movement of Cs-137 as well as downward transport. Values for the diffusion coefficient range from 10E/sup -7/ to 10E/sup -9/ cm/sup 2/ s/sup -1/ depending on organic content and porosity. The mass transport values from the model are compared to laboratory measurements of distribution coefficients in simulated acid rain conditions. Based on the diffusion coefficients calculated from the model, a thickness of 8 to 20 cm of peat surrounding a leaking cannister of Cs-137 would not allow the radionuclide to enter an aquifer for 300 years from a low level waste disposal site.

  1. Content based image retrieval based on wavelet transform coefficients distribution.

    PubMed

    Lamard, Mathieu; Cazuguel, Guy; Quellec, Gwénolé; Bekri, Lynda; Roux, Christian; Cochener, Béatrice

    2007-01-01

    In this paper we propose a content based image retrieval method for diagnosis aid in medical fields. We characterize images without extracting significant features by using distribution of coefficients obtained by building signatures from the distribution of wavelet transform. The research is carried out by computing signature distances between the query and database images. Several signatures are proposed; they use a model of wavelet coefficient distribution. To enhance results, a weighted distance between signatures is used and an adapted wavelet base is proposed. Retrieval efficiency is given for different databases including a diabetic retinopathy, a mammography and a face database. Results are promising: the retrieval efficiency is higher than 95% for some cases using an optimization process.

  2. Numerical estimation of adsorption energy distributions from adsorption isotherm data with the expectation-maximization method

    SciTech Connect

    Stanley, B.J.; Guiochon, G. |

    1993-08-01

    The expectation-maximization (EM) method of parameter estimation is used to calculate adsorption energy distributions of molecular probes from their adsorption isotherms. EM does not require prior knowledge of the distribution function or the isotherm, requires no smoothing of the isotherm data, and converges with high stability towards the maximum-likelihood estimate. The method is therefore robust and accurate at high iteration numbers. The EM algorithm is tested with simulated energy distributions corresponding to unimodal Gaussian, bimodal Gaussian, Poisson distributions, and the distributions resulting from Misra isotherms. Theoretical isotherms are generated from these distributions using the Langmuir model, and then chromatographic band profiles are computed using the ideal model of chromatography. Noise is then introduced in the theoretical band profiles comparable to those observed experimentally. The isotherm is then calculated using the elution-by-characteristic points method. The energy distribution given by the EM method is compared to the original one. Results are contrasted to those obtained with the House and Jaycock algorithm HILDA, and shown to be superior in terms of robustness, accuracy, and information theory. The effect of undersampling of the high-pressure/low-energy region of the adsorption is reported and discussed for the EM algorithm, as well as the effect of signal-to-noise ratio on the degree of heterogeneity that may be estimated experimentally.

  3. Effective distribution coefficient of silicon dopants during magnetic Czochralski growth

    NASA Astrophysics Data System (ADS)

    Series, R. W.; Hurle, D. T. J.; Barraclough, K. G.

    1985-09-01

    Silicon crystals have been grown under axial magnetic fields of up to 0.2 T. At 0.05 T the field starts to interact with the melt and dopant incorporation becomes erratic. As the field is increased to 0.2 T the interaction becomes more controlled and it is seen that the effective distribution coefficient (keff) moves towards unity. A theory based on the analysis by Burton, Prim and Slichter of the dependence of the effective distribution coefficient (keff) on growth and crystal rotation rates in Czochralski growth is extended to include the effect of an imposed steady axial magnetic field. The flow fields incorporated into the theory are based on the analysis of the hydromagnetic flow at a rotating disc due to Kakutani (1962). It is shown that keff approaches unity as the field increases.

  4. Review of Distribution Coefficients for Radionuclides in Carbonate Minerals

    SciTech Connect

    Sutton, M

    2009-08-14

    An understanding of the transport of radionuclides in carbonate minerals is necessary to be able to predict the fate of (and potentially remediate) radionuclides in the environment. In some environments, carbonate minerals such as calciate, aragonite, dolomite and limestone are present and an understanding of the sorption of radionuclides in these carbonate minerals is therefore advantageous. A list of the radionuclides of interest is given in Table 1. The distribution coefficient, K{sub d} is defined as the ratio of the contaminant concentration bound on the solid phase to the contaminant concentration remaining in the liquid phase at equilibrium. Some authors report distribution coefficients and other report partition coefficients, the data presented in this work assumes equality between these two terms, and data are presented and summarized in this work as logarithmic distribution coefficient (log K{sub D}). Published literature was searched using two methods. Firstly, the JNC Sorption Database, namely Shubutani et al (1999), and Suyama and Sasamoto (2004) was used to select elements of interest and a number of carbonate minerals. Secondly, on-line literature search tools were used to locate relevant published articles from 1900 to 2009. Over 300 data points covering 16 elements (hydrogen, carbon, calcium, nickel, strontium, technetium, palladium, iodine, cesium, samarium, europium, holmium, uranium, neptunium, plutonium and americium) were used to calculate an average and range of log K{sub d} values for each element. Unfortunately, no data could be found for chlorine, argon, krypton, zirconium, niobium, tin, thorium and curium. A description of the data is given below, together with the average, standard deviation, minimum, maximum and number of inputs for radionuclide K{sub d} values for calcite, aragonate, limestone, dolomite and unidentified carbonate rocks in Table 2. Finally, the data are condensed into one group (carbonate minerals) of data for each

  5. The distribution and adsorption behavior of aliphatic amines in marine and lacustrine sediments

    SciTech Connect

    Wang, Xuchen; Lee, C. )

    1990-10-01

    The methylated amines - monomethyl-, dimethyl-, and trimethyl amine (MMA, DMA, TMA) - are commonly found in aquatic environments, apparently as a result of decomposition processes. Adsorption of these amines to clay minerals and organic matter significantly influences their distribution in sediments. Laboratory measurements using {sup 14}C-radiolabelled amines and application of a linear partitioning model resulted in calculated adsorption coefficients of 2.4-4.7 (MMA), 3.3 (DMA), and 3.3-4.1 (TMA). Further studies showed that adsorption of amines is influenced by salinity of the porewaters, and clay mineral and organic matter content of the sediment solid phase. Concentrations of monomethyl- and dimethyl amine were measured in the porewaters and the solid phase of sediment samples collected from Flax Pond and Lake Ronkonkoma (NY), Long Island Sound, and the coastal Peru upwelling area. These two amines were present in all sediments investigated. A clear seasonal increase in the solid-phase concentration of MMA and DMA in Flax Pond sediments was likely related to the annual senescence of salt marsh grasses, either directly as a source of these compounds or indirectly by providing additional exchange capacity to the sediments. The distribution of amines in the solid and dissolved phases observed in all sediments investigated suggests that the distribution of these compounds results from a balance among production, decomposition, and adsorption processes.

  6. Impact of inhomogeneous optical scattering coefficient distribution on recovery of optical absorption coefficient maps using tomographic photoacoustic data.

    PubMed

    Li, Xiaoqi; Jiang, Huabei

    2013-02-21

    We present a study through extensive simulation that considers the impact of inhomogeneous optical scattering coefficient distribution on recovery of optical absorption coefficient maps using tomographic photoacoustic data collected from media mimicking breast tissue. We found that while the impact of scattering heterogeneities/targets is modest on photoacoustic recovery of optical absorption coefficients, the impact of scattering contrast caused by adipose tissue, a layer of normal tissue along the boundary of the breast, is dramatic on reconstruction of optical absorption coefficients using photoacoustic data-up to 25.8% relative error in recovering the absorption coefficient is estimated in such cases. To overcome this problem, we propose a new method to enhance photoacoustic recovery of the optical absorption coefficient in heterogeneous media by considering inhomogeneous scattering coefficient distribution provided by diffuse optical tomography (DOT). Results from extensive simulations show that photoacoustic recovery of absorption coefficient maps can be improved considerably with a priori scattering information from DOT.

  7. Effect of charge distribution on RDX adsorption in IRMOF-10

    SciTech Connect

    Xiong, Ruichang; Keffer, David J.; Fuentes-Cabrera, Miguel A; Nicholson, Don M; Michalkova, Andrea; Petrova, Tetyana; Leszczynski, Jerzy; Odbadrakh, Khorgolkhuu; Doss, Bryant; Lewis, James

    2010-01-01

    Quantum mechanical (QM) calculations, classical grand canonical Monte Carlo (GCMC) simulations, and classical molecular dynamics (MD) simulations are performed to test the effect of charge distribution on hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) adsorption and diffusion in IRMOF-10. Several different methods for mapping QM electron distributions onto atomic point charges are explored, including the electrostatic potential (ESP) method, Mulliken population analysis, L{sub 0}wdin population analysis, and natural bond orbital analysis. Classical GCMC and MD simulations of RDX in IRMOF-10 are performed using 15 combinations of charge sources of RDX and IRMOF-10. As the charge distributions vary, interaction potential energies, the adsorption loading, and the self-diffusivities are significantly different. None of the 15 combinations are able to quantitatively capture the dependence of the energy of adsorption on local configuration of RDX as observed in the QM calculations. We observe changes in the charge distributions of RDX and IRMOF-10 with the introduction of an RDX molecule into the cage. We also observe a large dispersion contribution to the interaction energy from QM calculations that is not reproduced in the classical simulations, indicating that the source of discrepancy may not lie exclusively with the assignment of charges.

  8. DISTRIBUTION COEFFICIENTS FOR THE VOGTLE EARLY SITE PERMIT

    SciTech Connect

    Kaplan, D; Margaret Millings, M

    2006-07-18

    A series of sediment distribution coefficients, Kd values, measurements were conducted for Southern Nuclear Company, Inc. in support of their Early Site Permit application at Plant Vogtle, Georgia. Nineteen sediment and a representative groundwater samples from the Vogtle site were provided for the Savannah River National Laboratory to conducted site-specific Co, Cs, and Sr Kd measurements. The median Kd values of Co was 6.5 mL/g, for Sr was 10.0 mL/g, and for Cs was 18.8 mL/g. Cation exchange capacity (6.8 to 33.6 meq/100 g), particle size distribution (70 to 94% sand) and pH (4.7 to 5.2) were also measured in five sediments. The Kd values and the sediment properties values measured in these sediments were consistent with those measured in this region of the country.

  9. Blinded predictions of distribution coefficients in the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    Bosisio, Stefano; Mey, Antonia S. J. S.; Michel, Julien

    2016-11-01

    In the context of the SAMPL5 challenge water-cyclohexane distribution coefficients for 53 drug-like molecules were predicted. Four different models based on molecular dynamics free energy calculations were tested. All models initially assumed only one chemical state present in aqueous or organic phases. Model A is based on results from an alchemical annihilation scheme; model B adds a long range correction for the Lennard Jones potentials to model A; model C adds charging free energy corrections; model D applies the charging correction from model C to ionizable species only. Model A and B perform better in terms of mean-unsigned error (MUE=6.79<6.87<6.95 log D units - 95 % confidence interval) and determination coefficient (R^2 = 0.26< 0.27< 0.28), while charging corrections lead to poorer results with model D (MUE=12.8<12.63<12.98 and R^2 = 0.16<0.17<0.18). Because overall errors were large, a retrospective analysis that allowed co-existence of ionisable and neutral species of a molecule in aqueous phase was investigated. This considerably reduced systematic errors (MUE=1.87<1.97<2.07 and R^2 = 0.35<0.40<0.45). Overall accurate log D predictions for drug-like molecules that may adopt multiple tautomers and charge states proved difficult, indicating a need for methodological advances to enable satisfactory treatment by explicit-solvent molecular simulations.

  10. Distribution ratio, distribution constant and partition coefficient. Countercurrent chromatography retention of benzoic acid.

    PubMed

    Berthod, Alain; Mekaoui, Nazim

    2011-09-09

    There is some confusion in chromatography between terms such as solute distribution ratio, distribution constant and partition coefficient. These terms are very precisely defined in the field of liquid-liquid systems and liquid-liquid extraction as well as in the field of chromatography with sometimes conflicting definitions. Countercurrent chromatography (CCC) is a chromatographic technique in which the stationary phase is a support-free liquid. Since the mobile phase is also liquid, biphasic liquid systems are used. This work focuses on the exact meaning of the terms since there are consequences on experimental results. The retention volumes of solutes in CCC are linearly related to their distribution ratios. The partition coefficient that should be termed (IUPAC recommendation) distribution constant is linked to a single definite species. Using benzoic acid that can dimerize in heptane and ionize in aqueous phase and an 18 mL hydrodynamic CCC column, the role and relationships between parameters and the consequences on experimental peak position and shape are discussed. If the heptane/water distribution constant (marginally accepted to be called partition coefficient) of benzoic acid is 0.2 at 20 °C and can be tabulated in books, its CCC measured distribution ratio or distribution coefficient can change between zero (basic aqueous mobile phase) and more than 25 (acidic aqueous mobile phase and elevated concentration). Benzoic acid distribution ratio and partition coefficient coincide only when both dimerization and ionization are quenched, i.e. at very low concentration and pH 2. It is possible to quench dimerization adding butanol in the heptane/water system. However, butanol additions also affect the partition coefficient of benzoic acid greatly by increasing it.

  11. Adsorption Behavior of Heat Modified Soybean Oil via Boundary Lubrication Coefficient of Friction Measurements

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The frictional behaviors of soybean oil and heat modified soybean oils with different Gardner scale viscosities as additives in hexadecane have been examined in a boundary lubrication test regime (steel contacts) using Langmuir adsorption model. The free energy of adsorption (delta-Gads) of various...

  12. Effects of calcium and magnesium on strontium distribution coefficients

    USGS Publications Warehouse

    Bunde, R.L.; Rosentreter, J.J.; Liszewski, M.J.; Hemming, C.H.; Welhan, J.

    1997-01-01

    The effects of calcium and magnesium on the distribution of strontium between a surficial sediment and simulated wastewater solutions were measured as part of an investigation to determine strontium transport properties of surficial sediment at the Idaho National Engineering Laboratory (INEL), Idaho. The investigation was conducted by the U.S. Geological Survey and Idaho State University, in cooperation with the U.S. Department of Energy. Batch experimental techniques were used to determine strontium linear sorption isotherms and distribution coefficients (K(d)'s) using simulated wastewater solutions prepared at pH 8.0??0.1 with variable concentrations of calcium and magnesium. Strontium linear sorption isotherm K(d)'s ranged from 12??1 to 85??3 ml/g, increasing as the concentration of calcium and magnesium decreased. The concentration of sorbed strontium and the percentage of strontium retained by the sediment were correlated to aqueous concentrations of strontium, calcium, and magnesium. The effect of these cation concentrations on strontium sorption was quantified using multivariate least-squares regression techniques. Analysis of data from these experiments indicates that increased concentrations of calcium and magnesium in wastewater discharged to waste disposal ponds at the INEL increases the availability of strontium for transport beneath the ponds by decreasing strontium sorption to the surficial sediment.

  13. Higher-order skewness and excess coefficients of some probability distributions applicable to optical propagation phenomena

    NASA Technical Reports Server (NTRS)

    Majumdar, A. K.

    1979-01-01

    Expressions are derived for higher-order skewness and excess coefficients using central moments and cumulants up to 8th order. These coefficients are then calculated for three probability distributions: (1) Log-normal, (2) Rice-Nakagami, and (3) Gamma distributions. Curves are given to shown the variation of skewness with excess coefficients for these distributions. These curves are independent of the particular distribution parameters. This method is useful for studying fluctuating phenomena, which obey non-Gaussian statistics.

  14. Counterion adsorption theory of dilute polyelectrolyte solutions: apparent molecular weight, second virial coefficient, and intermolecular structure factor.

    PubMed

    Muthukumar, M

    2012-07-21

    Polyelectrolyte chains are well known to be strongly correlated even in extremely dilute solutions in the absence of additional strong electrolytes. Such correlations result in severe difficulties in interpreting light scattering measurements in the determination of the molecular weight, radius of gyration, and the second virial coefficient of charged macromolecules at lower ionic strengths from added strong electrolytes. By accounting for charge-regularization of the polyelectrolyte by the counterions, we present a theory of the apparent molecular weight, second virial coefficient, and the intermolecular structure factor in dilute polyelectrolyte solutions in terms of concentrations of the polymer and the added strong electrolyte. The counterion adsorption of the polyelectrolyte chains to differing levels at different concentrations of the strong electrolyte can lead to even an order of magnitude discrepancy in the molecular weight inferred from light scattering measurements. Based on counterion-mediated charge regularization, the second virial coefficient of the polyelectrolyte and the interchain structure factor are derived self-consistently. The effect of the interchain correlations, dominating at lower salt concentrations, on the inference of the radius of gyration and on molecular weight is derived. Conditions for the onset of nonmonotonic scattering wave vector dependence of scattered intensity upon lowering the electrolyte concentration and interpretation of the apparent radius of gyration are derived in terms of the counterion adsorption mechanism.

  15. Carrier Mediated Distribution System (CAMDIS): a new approach for the measurement of octanol/water distribution coefficients.

    PubMed

    Wagner, Bjoern; Fischer, Holger; Kansy, Manfred; Seelig, Anna; Assmus, Frauke

    2015-02-20

    Here we present a miniaturized assay, referred to as Carrier-Mediated Distribution System (CAMDIS) for fast and reliable measurement of octanol/water distribution coefficients, log D(oct). By introducing a filter support for octanol, phase separation from water is facilitated and the tendency of emulsion formation (emulsification) at the interface is reduced. A guideline for the best practice of CAMDIS is given, describing a strategy to manage drug adsorption at the filter-supported octanol/buffer interface. We validated the assay on a set of 52 structurally diverse drugs with known shake flask log D(oct) values. Excellent agreement with literature data (r(2) = 0.996, standard error of estimate, SEE = 0.111), high reproducibility (standard deviation, SD < 0.1 log D(oct) units), minimal sample consumption (10 μL of 100 μM DMSO stock solution) and a broad analytical range (log D(oct) range = -0.5 to 4.2) make CAMDIS a valuable tool for the high-throughput assessment of log D(oc)t.

  16. Optimal smoothing of site-energy distributions from adsorption isotherms

    SciTech Connect

    Brown, L.F.; Travis, B.J.

    1983-01-01

    The equation for the adsorption isotherm on a heterogeneous surface is a Fredholm integral equation. In solving it for the site-energy distribution (SED), some sort of smoothing must be carried out. The optimal amount of smoothing will give the most information that is possible without introducing nonexistent structure into the SED. Recently, Butler, Reeds, and Dawson proposed a criterion (the BRD criterion) for choosing the optimal smoothing parameter when using regularization to solve Fredholm equations. The BRD criterion is tested for its suitability in obtaining optimal SED's. This criterion is found to be too conservative. While using it never introduces nonexistent structure into the SED, significant information is often lost. At present, no simple criterion for choosing the optimal smoothing parameter exists, and a modeling approach is recommended.

  17. Anisotropic adsorption and distribution of immobilized carboxyl on nanodiamond

    NASA Astrophysics Data System (ADS)

    Lai, Lin; Barnard, Amanda S.

    2014-11-01

    Stable and predictable functionalization of nanodiamond with carboxyl is an important first step in loading these materials with therapeutic agents, and the conjugation with proteins, cytochrome, antigen, and DNA. By creating a map of the adsorption strength of COOH, OH, O and H with atomic level resolution across the entire surface of an experimentally realistic nanodiamond, we have shown how the distribution is highly anisotropic, and depends on surface reconstructions, facet orientation, and ultimately the shape. This provides useful insights into how the structure of nanodiamond impacts the formation of COOH surface monolayers, and suggests that efforts to separate nanodiamonds by shape would be highly beneficial in the development of drug delivery vehicles targeted to specific treatment regimes.Stable and predictable functionalization of nanodiamond with carboxyl is an important first step in loading these materials with therapeutic agents, and the conjugation with proteins, cytochrome, antigen, and DNA. By creating a map of the adsorption strength of COOH, OH, O and H with atomic level resolution across the entire surface of an experimentally realistic nanodiamond, we have shown how the distribution is highly anisotropic, and depends on surface reconstructions, facet orientation, and ultimately the shape. This provides useful insights into how the structure of nanodiamond impacts the formation of COOH surface monolayers, and suggests that efforts to separate nanodiamonds by shape would be highly beneficial in the development of drug delivery vehicles targeted to specific treatment regimes. Electronic supplementary information (ESI) available: Coordinates of the fully replaced diamond nanoparticle used in this study (in standard xyz format), and images of all of the relaxed ND-COOH binding configurations. See DOI: 10.1039/c4nr05363j

  18. Trace element distribution coefficients in alkaline series. [Titanites; bitite

    SciTech Connect

    Lemarchand, F.; Villemant, B.; Calas, G.

    1987-05-01

    Mineral/groundmass partition coefficients for U, Th, Zr, Hf, Ta, Rb, REE, Co and Sc have been systematically measured in olivine, clinopyroxene, amphibole, biotite, Ti-magnetites, titanite, zircon and feldspars, in basaltic to trachytic lavas from alkaline series (Velay, Chaine des Puys: Massif Central, France and Fayal: Azores). Average partition coefficients are defined within the experimental uncertainty for limited compositional ranges (basalt-hawaiite, mugearites, benmoreite-trachyte), and are useful for trace element modelling. The new results for U, Th, Ta, Zr and Hf partition coefficients show contrasting behaviour. They can thus be used as ''key elements'' for identifying fractionating mineral phases in differentiation processes (e.g. Ta and Th for amphibole and mica). Partition coefficient may be calculated using the two-lattice model suggested by NIELSEN (1985). Such values show a considerably reduced chemical dependence in natural systems, relative to weight per cent D values. The residual variations may be accounted for by temperature or volatile influence. This calculation greatly enhances modelling possibilities using trace elements for comparing differentiation series as well as for predicting the behaviour of elements during magmatic differentiation.

  19. Strontium Adsorption and Desorption Reactions in Model Drinking Water Distribution Systems

    DTIC Science & Technology

    2014-02-04

    RESPONSIBLE PERSON 19b. TELEPHONE NUMBER (Include area code) 11-04-2014 Journal Article Strontium adsorption and desorption reactions in model... strontium (Sr2+) adsorption to and desorption from iron corrosion products were examined in two model drinking water distribution systems (DWDS...used to control Sr2; desorption. calcium carbonate; drinking water distribution system; α-FeOOH; iron; strontium ; XANES Unclassified

  20. Application of the octanol-air partition coefficient for describing particle/gas distribution of chlorinated aromatics

    SciTech Connect

    Harner, T.; Bidleman, T.; Falconer, R.; Mackay, D.

    1995-12-31

    Partitioning of chlorinated aromatics between the gas and aerosol particulate phases can be explained by adsorption onto active sites on the surface of the aerosol and/or by absorption into a liquid film. In both cases the particle/gas distribution coefficient, K{sub P}, is well correlated with the vapor pressure of the compound. The correlation improves for the adsorption model by including a shape parameter which takes into account the planarity of the molecule. This investigation will consider using the octanol-air partition coefficient, K{sub OA}, as a surrogate for K{sub p}. A method for measuring K{sub OA} is described and results are presented for several PCBs over the temperature range {minus}10 C to + 30 C. The temperature dependence of K{sub P} for PCBs, measured in controlled laboratory experiments, is more closely described by the temperature slope of K{sub OA} than vapor pressure. This supports the hypothesis that absorption into an organic, liquid film is a plausible mechanism for sorption of chlorinated aromatics to urban aerosols. K{sub OA} is also believed to be a valuable descriptor of partitioning of persistent organochlorine chemicals between the atmosphere and lipid-containing phases such as soil and vegetation. Results of particle/gas distributions for PCBs and PCNs (polychlorinated naphthalenes) from field samples collected in Toronto and Chicago are presented and discussed with relation to OA, vapor pressure and planarity.

  1. System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.

    PubMed

    Ehrlich, Stephan; Moellmann, Jonas; Reckien, Werner; Bredow, Thomas; Grimme, Stefan

    2011-12-09

    Dispersion-corrected density functional theory calculations (DFT-D3) were performed for the adsorption of CO on MgO and C(2) H(2) on NaCl surfaces. An extension of our non-empirical scheme for the computation of atom-in-molecules dispersion coefficients is proposed. It is based on electrostatically embedded M(4)X(4) (M=Na, Mg) clusters that are used in TDDFT calculations of dynamic dipole polarizabilities. We find that the C(MM)(6) dispersion coefficients for bulk NaCl and MgO are reduced by factors of about 100 and 35 for Na and Mg, respectively, compared to the values of the free atoms. These are used in periodic DFT calculations with the revPBE semi-local density functional. As demonstrated by calculations of adsorption potential energy curves, the new C(6) coefficients lead to much more accurate energies (E(ads)) and molecule-surface distances than with previous DFT-D schemes. For NaCl/C(2) H(2) we obtained at the revPBE-D3(BJ) level a value of E(ads) =-7.4 kcal mol(-1) in good agreement with experimental data (-5.7 to -7.1 kcal mol(-1)). Dispersion-uncorrected DFT yields an unbound surface state. For the MgO/CO system, the computed revPBE-D3(BJ) value of E(ads) =-4.1 kcal mol(-1) is also in reasonable agreement with experimental results (-3.0 kcal mol(-1)) when thermal corrections are taken into account. Our new dispersion correction also improves computed lattice constants of the bulk systems significantly compared to plain DFT or previous DFT-D results. The extended DFT-D3 scheme also provides accurate non-covalent interactions for ionic systems without empirical adjustments and is suggested as a general tool in surface science.

  2. Adsorption energy distribution of carbon tetrachloride on carbon nanofiber arrays prepared by template synthesis

    NASA Astrophysics Data System (ADS)

    Wu, Chi-Hsin; Shr, Jin-Fang; Wu, Chu-Fu; Hsieh, Chien-Te

    2008-02-01

    The influence of pore size distribution on adsorption energy distributions (AEDs) of aligned carbon nanofiber (CNF) arrays in vapor phase was conducted in the present study. A template-assisted synthesis was employed to fabricate aligned CNF arrays with different pore size distributions (PSDs). Adsorption isotherms of CCl 4 onto the CNF arrays were investigated within an entire pressure of 0.05-0.18 atm at 30 °C. The adsorptive surface coverage was found to decrease with the average pore size, indicating the presence of heterogeneity for gas adsorption. An AED model was postulated to describe the heterogeneous surface consisting of numerous surface pitchwises that obey a localized Langmuir model. It was found that all CNF arrays exhibit a similar Gaussian-type AED, in where the peak adsorption energy shifts to a higher energy with decreasing the pore size of CNFs. This finding can be ascribed to a fact that micropores are major providers of adsorption sites, whereas in mesopores only weaker adsorption is observed, thus resulting in the shift of energy distribution. An excellent prediction to the adsorption isotherms of CCl 4 by the AED model indicates that the PSD of CNFs acts a crucial factor in affecting the adsorptive coverage.

  3. Measurement and prediction of aromatic solute distribution coefficients for aqueous-organic solvent systems. Final report

    SciTech Connect

    Campbell, J.R.; Luthy, R.G.

    1984-06-01

    Experimental and modeling activities were performed to assess techniques for measurement and prediction of distribution coefficients for aromatic solutes between water and immiscible organic solvents. Experiments were performed to measure distribution coefficients in both clean water and wastewater systems, and to assess treatment of a wastewater by solvent extraction. The theoretical portions of this investigation were directed towards development of techniques for prediction of solute-solvent/water distribution coefficients. Experiments were performed to assess treatment of a phenolic-laden coal conversion wastewater by solvent extraction. The results showed that solvent extraction for recovery of phenolic material offered several wastewater processing advantages. Distribution coefficients were measured in clean water and wastewater systems for aromatic solutes of varying functionality with different solvent types. It was found that distribution coefficients for these compounds in clean water systems were not statistically different from distribution coefficients determined in a complex coal conversion process wastewater. These and other aromatic solute distribution coefficient data were employed for evaluation of modeling techniques for prediction of solute-solvent/water distribution coefficients. Eight solvents were selected in order to represent various chemical classes: toluene and benzene (aromatics), hexane and heptane (alkanes), n-octanol (alcohols), n-butyl acetate (esters), diisopropyl ether (ethers), and methylisobutyl ketone (ketones). The aromatic solutes included: nonpolar compounds such as benzene, toluene and naphthalene, phenolic compounds such as phenol, cresol and catechol, nitrogenous aromatics such as aniline, pyridine and aminonaphthalene, and other aromatic solutes such as naphthol, quinolinol and halogenated compounds. 100 references, 20 figures, 34 tables.

  4. Distribution and factors affecting adsorption of sterols in the surface sediments of Bosten Lake and Manas Lake, Xinjiang.

    PubMed

    Liu, Jiang; Yao, Xiaorui; Lu, Jianjiang; Qiao, Xiuwen; Liu, Zilong; Li, Shanman

    2016-03-01

    This study investigated the concentrations and distribution of eight sterol compounds in the surface sediments of Bosten Lake and Manas Lake, Xinjiang, China. The ratios of sterols as diagnostic indices were used to identify pollution sources. The sediment of the two lakes was selected as an adsorbent to investigate the adsorption behaviour of sterols. Results showed that the sterols were widely distributed in the sediments of the lakes in the study areas. The total concentrations of the detected sterols in Bosten Lake and in Manas Lake were 1.584-27.897 and 2.048-18.373 μg g(-1)∙dw, respectively. In all of the sampling sites, the amount of faecal sterols was less than that of plant sterols. β-sitosterol was the dominant plant sterol with a mean concentration of 2.378 ± 2.234 μg g(-1)∙dw; cholesterol was the most abundant faecal sterol with a mean concentration of 1.060 ± 1.402 μg g(-1)∙dw. The pollution level was higher in Bosten Lake than in Manas Lake. Majority of the ratios clearly demonstrated that the contamination by human faecal sources was occurring at stations which are adjacent to residential areas and water inlets. The adsorption behaviour of sterols to sediment suggested that the sterol adsorption coefficients were reduced as temperature increased. As salinity increased, the adsorption quantity also increased. As pH increased, the sediment adsorption of sterol slightly increased because the strong alkaline solution is not conducive to the adsorption of sterols. The ratios between sterols did not change largely with the change in external factors.

  5. EFFECTS OF COVAPORS ON ADSORPTION RATE COEFFICIENTS OF ORGANIC VAPORS ADSORBED ONTO ACTIVATED CARBON FROM FLOWING AIR

    SciTech Connect

    G. WOOD

    2000-12-01

    Published breakthrough time, adsorption rate, and capacity data for components of organic vapor mixtures adsorbed from flows through fixed activated carbon beds have been analyzed. Capacities (as stoichiometric centers of constant pattern breakthrough curves) yielded stoichiometric times {tau}, which are useful for determining elution orders of mixture components. We also calculated adsorption rate coefficients k{sub v} of the Wheeler (or, more general Reaction Kinetic) breakthrough curve equation, when not reported, from breakthrough times and {tau}. Ninety-five k{sub v} (in mixture)/ k{sub v} (single vapor) ratios at similar vapor concentrations were calculated and averaged for elution order categories. For 43 first-eluting vapors the average ratio (1.07) was statistically no different (0.21 standard deviation) than unity, so that we recommend using the single-vapor k{sub v} for such. Forty-seven second-eluting vapor ratios averaged 0.85 (0.24 standard deviation), also not significantly different from unity; however, other evidence and considerations lead us recommend using k{sub v} (in mixture) = 0.85 k{sub v} (single vapor). Five third- and fourth-eluting vapors gave an average of 0.56 (0.16 standard deviation) for a recommended k{sub v} (in mixture) = 0.56 k{sub v} (single vapor) for such.

  6. Modeling temperature dependence of trace element concentrations in groundwater using temperature dependent distribution coefficient

    NASA Astrophysics Data System (ADS)

    Saito, H.; Saito, T.; Hamamoto, S.; Komatsu, T.

    2015-12-01

    In our previous study, we have observed trace element concentrations in groundwater increased when groundwater temperature was increased with constant thermal loading using a 50-m long vertical heat exchanger installed at Saitama University, Japan. During the field experiment, 38 degree C fluid was circulated in the heat exchanger resulting 2.8 kW thermal loading over 295 days. Groundwater samples were collected regularly from 17-m and 40-m deep aquifers at four observation wells located 1, 2, 5, and 10 m, respectively, from the heat exchange well and were analyzed with ICP-MS. As a result, concentrations of some trace elements such as boron increased with temperature especially at the 17-m deep aquifer that is known as marine sediment. It has been also observed that the increased concentrations have decreased after the thermal loading was terminated indicating that this phenomenon may be reversible. Although the mechanism is not fully understood, changes in the liquid phase concentration should be associated with dissolution and/or desorption from the solid phase. We therefore attempt to model this phenomenon by introducing temperature dependence in equilibrium linear adsorption isotherms. We assumed that distribution coefficients decrease with temperature so that the liquid phase concentration of a given element becomes higher as the temperature increases under the condition that the total mass stays constant. A shape function was developed to model the temperature dependence of the distribution coefficient. By solving the mass balance equation between the liquid phase and the solid phase for a given element, a new term describing changes in the concentration was implemented in a source/sink term of a standard convection dispersion equation (CDE). The CDE was then solved under a constant ground water flow using FlexPDE. By calibrating parameters in the newly developed shape function, the changes in element concentrations observed were quite well predicted. The

  7. Self-similar optical pulses in competing cubic-quintic nonlinear media with distributed coefficients

    SciTech Connect

    Zhang Jiefang; Tian Qing; Wang Yueyue; Dai Chaoqing; Wu Lei

    2010-02-15

    We present a systematic analysis of the self-similar propagation of optical pulses within the framework of the generalized cubic-quintic nonlinear Schroedinger equation with distributed coefficients. By appropriately choosing the relations between the distributed coefficients, we not only retrieve the exact self-similar solitonic solutions, but also find both the approximate self-similar Gaussian-Hermite solutions and compact solutions. Our analytical and numerical considerations reveal that proper choices of the distributed coefficients could make the unstable solitons stable and could restrict the nonlinear interaction between the neighboring solitons.

  8. Transport coefficients in Lorentz plasmas with the power-law kappa-distribution

    SciTech Connect

    Jiulin, Du

    2013-09-15

    Transport coefficients in Lorentz plasma with the power-law κ-distribution are studied by means of using the transport equation and macroscopic laws of Lorentz plasma without magnetic field. Expressions of electric conductivity, thermoelectric coefficient, and thermal conductivity for the power-law κ-distribution are accurately derived. It is shown that these transport coefficients are significantly modified by the κ-parameter, and in the limit of the parameter κ→∞ they are reduced to the standard forms for a Maxwellian distribution.

  9. Measurement of the distribution coefficient of neodymium in cubic ZrO 2

    NASA Astrophysics Data System (ADS)

    Römer, H.; Luther, K.-D.; Assmus, W.

    1993-05-01

    The incorporation of solute elements into single crystals has been examined for many years. In this paper we investigate the distribution coefficient of Nd 2O 3 in cubic stabilized zirconiumdioxide crystals. The distribution coefficient is measured as a function of the growth velocity. The validity of the Burton-Prim-Slichter theory [J.A. Burton, R.C. Prim and W.P. Slichter, J. Chem. Phys. 21 (1953) 1987] for the system zirconium dioxide/yttrium oxide is confirmed by the experimental results. The value for the equilibrium distribution coefficient is evaluated as k0 = 0.426.

  10. Impact of video parameters on the DCT coefficient distribution for H.264-like video coders

    NASA Astrophysics Data System (ADS)

    Kamaci, Nejat; Al-Regib, Ghassan

    2012-01-01

    We examine the impact of various encoding parameters on the distribution of the DCT coefficients for H.264-like video coders. We model the distribution of the frame DCT coefficients using the most common Laplacian and Cauchy distributions. We show that the resolution, the quantization levels and the coding type have significant impact on the accuracy of the Laplacian and Cauchy distribution based models. We also show that the transform kernel (4 ×4 vs 8 × 8) has little impact. Moreover, we show that for the video sources that have little temporal or spatial detail, such as flat regions, the distribution of the frame DCT coefficients resembles a Laplacian distribution. When the video source exhibits more detail, such as texture and edges, the distribution of the frame DCT coefficients resembles a Cauchy distribution. The correlation between the details of the video source to the two probability distributions can be used to further improve the estimation of the distribution of the frame DCT coefficients, by using a classification based approach.

  11. Comparison of equilibrium and non-equilibrium distribution coefficients for the human drug carbamazepine in soil.

    PubMed

    Williams, C F; Watson, J E; Nelson, S D

    2014-01-01

    The distribution coefficient (KD) for the human drug carbamazepine was measured using a non-equilibrium technique. Repacked soil columns were prepared using an Airport silt loam (Typic Natrustalf) with an average organic matter content of 2.45%. Carbamazepine solutions were then leached through the columns at 0.5, 1.0 and 1.5 mL min(-1) representing average linear velocities of 1.8, 3.5 and 5.3 cm h(-1) respectively. Each flow rate was replicated three times and three carbamazepine pulses were applied to each column resulting in a total of 9 columns with 27 total carbamazepine pulses. Breakthrough curves were used to determine KD using the parameter fitting software CXTFIT. Results indicate that as flow rate decreased from 5.3 to 1.8 cm h(-1), KD increased an average of 21%. Additionally, KD determined by column leaching (14.7-22.7 L kg(-1)) was greater than KD determined by a 2h batch equilibrium adsorption (12.6 L kg(-1)). Based on these KD's carbamazepine would be generally characterized as non-mobile in the soil investigated. However, repeated carbamazepine applications resulted in an average 22% decrease in KD between the first and third applications. Decreasing KD is attributed to differences in sorption site kinetics and carbamazepine residence time in contact with the soil. This would indicate that the repeated use of reclaimed wastewater at high application rates for long-term irrigation or groundwater recharge has the potential to lead to greater transport of carbamazepine than KD determined by batch equilibrium would predict.

  12. Estimating the distribution of selection coefficients from phylogenetic data with applications to mitochondrial and viral DNA.

    PubMed

    Nielsen, Rasmus; Yang, Ziheng

    2003-08-01

    The distribution of selection coefficients of new mutations is of key interest in population genetics. In this paper we explore how codon-based likelihood models can be used to estimate the distribution of selection coefficients of new amino acid replacement mutations from phylogenetic data. To obtain such estimates we assume that all mutations at the same site have the same selection coefficient. We first estimate the distribution of selection coefficients from two large viral data sets under the assumption that the viral population size is the same along all lineages of the phylogeny and that the selection coefficients vary among sites. We then implement several new models in which the lineages of the phylogeny may have different population sizes. We apply the new models to a data set consisting of the coding regions from eight primate mitochondrial genomes. The results suggest that there might be little power to determine the exact shape of the distribution of selection coefficient but that the normal and gamma distributions fit the data significantly better than the exponential distribution.

  13. Pore size distribution analysis of activated carbons prepared from coconut shell using methane adsorption data

    NASA Astrophysics Data System (ADS)

    Ahmadpour, A.; Okhovat, A.; Darabi Mahboub, M. J.

    2013-06-01

    The application of Stoeckli theory to determine pore size distribution (PSD) of activated carbons using high pressure methane adsorption data is explored. Coconut shell was used as a raw material for the preparation of 16 different activated carbon samples. Four samples with higher methane adsorption were selected and nitrogen adsorption on these adsorbents was also investigated. Some differences are found between the PSD obtained from the analysis of nitrogen adsorption isotherms and their PSD resulting from the same analysis using methane adsorption data. It is suggested that these differences may arise from the specific interactions between nitrogen molecules and activated carbon surfaces; therefore caution is required in the interpretation of PSD obtained from the nitrogen isotherm data.

  14. Application of the octanol-air partition coefficient for describing particle/gas distribution of persistent aromatics

    SciTech Connect

    Harner, T.; Bidleman, T.; Falconer, R.; Mackay, D.

    1995-12-31

    Partitioning of chemicals between the gas and aerosol particulate phases can be explained by adsorption onto active sites on the surface of the aerosol, and/or by absorption into a liquid film. In both cases the particle/gas distribution coefficient, K{sub P}, is well correlated with vapor pressure for compounds in the same class. This investigation will consider using the octanol-air partition coefficient, K{sub OA}, as an alternate fitting parameter for K{sub P}. A method for measuring K{sub OA} is described and results are presented for several polychlorinated biphenyls (PCBs), polynuclear aromatic hydrocarbons (PAHs), and polychlorinated naphthalenes (PCNs) over the temperature range {minus}10 C to + 40 C. Results of particle/gas distributions for PCBs, PAHs, and PCN, from field samples collected in Chicago are presented and discussed with relation to K{sub OA}, vapor pressure and the planarity of the compound. Correlation of K{sub P} with K{sub OA} reduces differences between compound classes and is able to explain the enhanced partitioning onto particles for coplanar PCBs which vapor pressure alone is unable to resolve.

  15. Determining Partition Coefficient (Log P), Distribution Coefficient (Log D) and Ionization Constant (pKa) in Early Drug Discovery.

    PubMed

    Bharate, Sonali S; Kumar, Vikas; Vishwakarma, Ram A

    2016-01-01

    An early prediction of physicochemical properties is highly desirable during drug discovery to find out a viable lead candidate. Although there are several methods available to determine partition coefficient (log P), distribution coefficient (log D) and ionization constant (pKa), none of them involves simple and fixed, miniaturized protocols for diverse set of compounds. Therefore, it is necessary to establish simple, uniform and medium-throughput protocols requiring small sample quantities for the determination of these physicochemical properties. Log P and log D were determined by shake flask method, wherein, the compound was partitioned between presaturated noctanol and water phase (water/PBS pH 7.4) and the concentration of compound in each phase was determined by HPLC. The pKa determination made use of UV spectrophotometric analysis in a 96-well microtiter plate containing a series of aqueous buffers ranging from pH 1.0 to 13.0. The medium-throughput miniaturized protocols described herein, for determination of log P, log D and pKa, are straightforward to set up and require very small quantities of sample (< 5 mg for all three properties). All established protocols were validated using diverse set of compounds.

  16. Empirical Sampling Distributions of Equating Coefficients for Graded and Nominal Response Instruments.

    ERIC Educational Resources Information Center

    Baker, Frank B.

    1997-01-01

    Examined the sampling distributions of equating coefficients produced by the characteristic curve method for tests using graded and nominal response scoring using simulated data. For both models and across all three equating situations, the sampling distributions were generally bell-shaped and peaked, and occasionally had a small degree of…

  17. Estimating the Distribution of Selection Coefficients from Phylogenetic Data Using Sitewise Mutation-Selection Models

    PubMed Central

    Tamuri, Asif U.; dos Reis, Mario; Goldstein, Richard A.

    2012-01-01

    Estimation of the distribution of selection coefficients of mutations is a long-standing issue in molecular evolution. In addition to population-based methods, the distribution can be estimated from DNA sequence data by phylogenetic-based models. Previous models have generally found unimodal distributions where the probability mass is concentrated between mildly deleterious and nearly neutral mutations. Here we use a sitewise mutation–selection phylogenetic model to estimate the distribution of selection coefficients among novel and fixed mutations (substitutions) in a data set of 244 mammalian mitochondrial genomes and a set of 401 PB2 proteins from influenza. We find a bimodal distribution of selection coefficients for novel mutations in both the mitochondrial data set and for the influenza protein evolving in its natural reservoir, birds. Most of the mutations are strongly deleterious with the rest of the probability mass concentrated around mildly deleterious to neutral mutations. The distribution of the coefficients among substitutions is unimodal and symmetrical around nearly neutral substitutions for both data sets at adaptive equilibrium. About 0.5% of the nonsynonymous mutations and 14% of the nonsynonymous substitutions in the mitochondrial proteins are advantageous, with 0.5% and 24% observed for the influenza protein. Following a host shift of influenza from birds to humans, however, we find among novel mutations in PB2 a trimodal distribution with a small mode of advantageous mutations. PMID:22209901

  18. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    Rustenburg, Ariën S.; Dancer, Justin; Lin, Baiwei; Feng, Jianwen A.; Ortwine, Daniel F.; Mobley, David L.; Chodera, John D.

    2016-11-01

    Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases—such as cyclohexane and water—measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous solution), they provide an exacting test of the thermodynamic and chemical accuracy of physical models without the long correlation times inherent to the prediction of more complex properties of relevance to drug discovery, such as protein-ligand binding affinities. For the SAMPL5 challenge, we carried out a blind prediction exercise in which participants were tasked with the prediction of distribution coefficients to assess its potential as a new route for the evaluation and systematic improvement of predictive physical models. These measurements are typically performed for octanol-water, but we opted to utilize cyclohexane for the nonpolar phase. Cyclohexane was suggested to avoid issues with the high water content and persistent heterogeneous structure of water-saturated octanol phases, since it has greatly reduced water content and a homogeneous liquid structure. Using a modified shake-flask LC-MS/MS protocol, we collected cyclohexane/water distribution coefficients for a set of 53 druglike compounds at pH 7.4. These measurements were used as the basis for the SAMPL5 Distribution Coefficient Challenge, where 18 research groups predicted these measurements before the experimental values reported here were released. In this work, we describe the experimental protocol we utilized for measurement of cyclohexane-water distribution coefficients, report the measured data, propose a new bootstrap-based data analysis procedure to incorporate multiple sources of experimental error, and provide insights to help guide future iterations of this valuable exercise in predictive modeling.

  19. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

    PubMed

    Rustenburg, Ariën S; Dancer, Justin; Lin, Baiwei; Feng, Jianwen A; Ortwine, Daniel F; Mobley, David L; Chodera, John D

    2016-11-01

    Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases-such as cyclohexane and water-measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous solution), they provide an exacting test of the thermodynamic and chemical accuracy of physical models without the long correlation times inherent to the prediction of more complex properties of relevance to drug discovery, such as protein-ligand binding affinities. For the SAMPL5 challenge, we carried out a blind prediction exercise in which participants were tasked with the prediction of distribution coefficients to assess its potential as a new route for the evaluation and systematic improvement of predictive physical models. These measurements are typically performed for octanol-water, but we opted to utilize cyclohexane for the nonpolar phase. Cyclohexane was suggested to avoid issues with the high water content and persistent heterogeneous structure of water-saturated octanol phases, since it has greatly reduced water content and a homogeneous liquid structure. Using a modified shake-flask LC-MS/MS protocol, we collected cyclohexane/water distribution coefficients for a set of 53 druglike compounds at pH 7.4. These measurements were used as the basis for the SAMPL5 Distribution Coefficient Challenge, where 18 research groups predicted these measurements before the experimental values reported here were released. In this work, we describe the experimental protocol we utilized for measurement of cyclohexane-water distribution coefficients, report the measured data, propose a new bootstrap-based data analysis procedure to incorporate multiple sources of experimental error, and provide insights to help guide future iterations of this valuable exercise in predictive modeling.

  20. A novel method for the determination of adsorption partition coefficients of minor gases in a shale sample by headspace gas chromatography.

    PubMed

    Zhang, Chun-Yun; Hu, Hui-Chao; Chai, Xin-Sheng; Pan, Lei; Xiao, Xian-Ming

    2013-10-04

    A novel method has been developed for the determination of adsorption partition coefficient (Kd) of minor gases in shale. The method uses samples of two different sizes (masses) of the same material, from which the partition coefficient of the gas can be determined from two independent headspace gas chromatographic (HS-GC) measurements. The equilibrium for the model gas (ethane) was achieved in 5h at 120°C. The method also involves establishing an equation based on the Kd at higher equilibrium temperature, from which the Kd at lower temperature can be calculated. Although the HS-GC method requires some time and effort, it is simpler and quicker than the isothermal adsorption method that is in widespread use today. As a result, the method is simple and practical and can be a valuable tool for shale gas-related research and applications.

  1. Estimation of soil adsorption coefficients of organic compounds by HPLC screening using the second generation of the European reference soil set.

    PubMed

    Gawlik, B M; Kettrup, A; Muntau, H

    2000-11-01

    The European reference soil set was introduced as common basis for a better comparability of soil sorption data measured within the framework of chemical testing of environmental chemicals. The success of the EUROSOILS, as the set is commonly called, convinced the European Commission's Joint Research Centre to evaluate the possibility of producing a remake of these unique and new type of reference materials maintaining the principal sorption-controlling properties of the soils. In this paper the recently proposed second generation of the EUROSOILS is used to evaluate a HPLC-screening technique for the estimation of soil adsorption coefficients of organic chemicals. It could be shown that the derived correlations between HPLC capacity factors of the test substances and the respective soil adsorption coefficients resulting from batch experiments with the second version of the EUROSOILS agreed with those derived for the first generation of reference soils at a different occasion.

  2. Calculated spanwise lift distributions, influence functions, and influence coefficients for unswept wings in subsonic flow

    NASA Technical Reports Server (NTRS)

    Diederich, Franklin W; Zlotnick, Martin

    1955-01-01

    Spanwise lift distributions have been calculated for nineteen unswept wings with various aspect ratios and taper ratios and with a variety of angle-of-attack or twist distributions, including flap and aileron deflections, by means of the Weissinger method with eight control points on the semispan. Also calculated were aerodynamic influence coefficients which pertain to a certain definite set of stations along the span, and several methods are presented for calculating aerodynamic influence functions and coefficients for stations other than those stipulated. The information presented in this report can be used in the analysis of untwisted wings or wings with known twist distributions, as well as in aeroelastic calculations involving initially unknown twist distributions.

  3. Distribution coefficients of purine alkaloids in water-ammonium sulfate-alkyl acetate-dialkyl phthalate systems

    NASA Astrophysics Data System (ADS)

    Korenman, Ya. I.; Krivosheeva, O. A.; Mokshina, N. Ya.

    2012-12-01

    The distribution of purine alkaloids (caffeine, theobromine, theophylline) was studied in the systems: alkyl acetates-dialkyl phtalate-salting-out agent (ammonium sulfate). The quantitative characteristics of the extraction-distribution coefficients ( D) and the degree of extraction ( R, %) are calculated. The relationships between the distribution coefficients of alkaloids and the length of the hydrocarbon radical in the molecule of alkyl acetate (dialkyl phtalate) are determined. The possibility of predicting the distribution coefficients is demonstrated.

  4. Importance of the accuracy of experimental data in the nonlinear chromatographic determination of adsorption energy distributions

    SciTech Connect

    Stanley, B.J.; Guiochon, G. Oak Ridge National Lab., TN )

    1994-11-01

    Adsorption energy distributions (AEDs) are calculated from the classical, fundamental integral equation of adsorption using adsorption isotherms and the expectation-maximization method of parameter estimation. The adsorption isotherms are calculated from nonlinear elution profiles obtained from gas chromatographic data using the characteristic points method of finite concentration chromatography. Porous layer open tubular capillary columns are used to support the adsorbent. The performance of these columns is compared to that of packed columns in terms of their ability to supply accurate isotherm data and AEDs. The effect of the finite column efficiency and the limited loading factor on the accuracy of the estimated energy distributions is presented. This accuracy decreases with decreasing efficiency, and approximately 5000 theoretical plates are needed when the loading factor, L[sub f], equals 0.56 for sampling of a unimodal Gaussian distribution. Increasing L[sub f] further increases the contribution of finite efficiency to the AED and causes a divergence at the low-energy endpoint if too high. This occurs as the retention time approaches the holdup time. Data are presented for diethyl ether adsorption on porous silica and its C-18-bonded derivative. 36 refs., 8 figs., 2 tabs.

  5. Comparison of equilibrium and non-equilibrium distribution coefficients for the human drug carbamazepine

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The distribution coefficient (KD) for the human drug carbamazepine was measured using a non-equilibrium technique. Repacked soil columns were prepared using an Airport silt loam (Typic Natrustalf) with an average organic matter content of 2.45%. Carbamazepine solutions were then leached through th...

  6. Distribution coefficients for radionuclides in aquatic environments. Volume 2. Dialysis experiments in marine environments

    SciTech Connect

    Sibley, T.H.; Nevissi, A.E.; Schell, W.R.

    1981-05-01

    The overall objective of this research program was to obtain new information that can be used to predict the fate of radionuclides that may enter the aquatic environment from nuclear power plants, waste storage facilities or fuel reprocessing plants. Important parameters for determining fate are the distribution of radionuclides between the soluble and particulate phases and the partitioning of radionuclides among various suspended particulates. This report presents the results of dialysis experiments that were used to study the distribution of radionuclides among suspended sediments, phytoplankton, organic detritus, and filtered sea water. Three experiments were conducted to investigate the adsorption kinetics and equilibrium distribution of (59)Fe, (60)Co, (65)Zn, (106)Ru, (137)Cs, (207)Bi, (238)Pu, and (241)Am in marine system. Diffusion across the dialysis membranes depends upon the physico-chemical form of the radionuclides, proceeding quite rapidly for ionic species of (137)Cs and (60)Co but much more slowly for radionuclides which occur primarily as colloids and solid precipitates such as (59)Fe, (207)Bi, and (241)Am. All the radionuclides adsorb to suspended particulates although the amount of adsorption depends upon the specific types and concentration of particulates in the system and the selected radionuclide. High affinity of some radionuclides - e.g., (106)Ru and (241)Am - for detritus and phytoplankton suggests that suspended organics may significantly affect the eventual fate of those radionuclides in marine ecosystems.

  7. A computerized method to estimate friction coefficient from orientation distribution of meso-scale faults

    NASA Astrophysics Data System (ADS)

    Sato, Katsushi

    2016-08-01

    The friction coefficient controls the brittle strength of the Earth's crust for deformation recorded by faults. This study proposes a computerized method to determine the friction coefficient of meso-scale faults. The method is based on the analysis of orientation distribution of faults, and the principal stress axes and the stress ratio calculated by a stress tensor inversion technique. The method assumes that faults are activated according to the cohesionless Coulomb's failure criterion, where the fluctuations of fluid pressure and the magnitude of differential stress are assumed to induce faulting. In this case, the orientation distribution of fault planes is described by a probability density function that is visualized as linear contours on a Mohr diagram. The parametric optimization of the function for an observed fault population yields the friction coefficient. A test using an artificial fault-slip dataset successfully determines the internal friction angle (the arctangent of the friction coefficient) with its confidence interval of several degrees estimated by the bootstrap resampling technique. An application to natural faults cutting a Pleistocene forearc basin fill yields a friction coefficient around 0.7 which is experimentally predicted by the Byerlee's law.

  8. Distributional behavior of diffusion coefficients obtained by single trajectories in annealed transit time model

    NASA Astrophysics Data System (ADS)

    Akimoto, Takuma; Yamamoto, Eiji

    2016-12-01

    Local diffusion coefficients in disordered systems such as spin glass systems and living cells are highly heterogeneous and may change over time. Such a time-dependent and spatially heterogeneous environment results in irreproducibility of single-particle-tracking measurements. Irreproducibility of time-averaged observables has been theoretically studied in the context of weak ergodicity breaking in stochastic processes. Here, we provide rigorous descriptions of equilibrium and non-equilibrium diffusion processes for the annealed transit time model, which is a heterogeneous diffusion model in living cells. We give analytical solutions for the mean square displacement (MSD) and the relative standard deviation of the time-averaged MSD for equilibrium and non-equilibrium situations. We find that the time-averaged MSD grows linearly with time and that the time-averaged diffusion coefficients are intrinsically random (irreproducible) even in the long-time measurements in non-equilibrium situations. Furthermore, the distribution of the time-averaged diffusion coefficients converges to a universal distribution in the sense that it does not depend on initial conditions. Our findings pave the way for a theoretical understanding of distributional behavior of the time-averaged diffusion coefficients in disordered systems.

  9. The Effect of Baffles on the Temperature Distribution and Heat-transfer Coefficients of Finned Cylinders

    NASA Technical Reports Server (NTRS)

    Schey, Oscar W; Rollin, Vern G

    1936-01-01

    This report presents the results of an investigation to determine the effect of baffles on the temperature distribution and the heat-transfer coefficient of finned cylinders. The tests were conducted in a 30-inch wind tunnel on electrically heated cylinders with fins of 0.25 and 0.31 inch pitch. The results of these tests showed that the use of integral baffles gave a reduction of 31.9 percent in the rear wall temperatures and an increase of 54.2 percent in the heat transfer coefficient as compared with a cylinder without baffles.

  10. Influence of state-to-state vibrational distributions on transport coefficients of a single gas

    NASA Astrophysics Data System (ADS)

    Kustova, Elena V.; Kremer, Gilberto M.

    2016-11-01

    In this work the influence of the size of vibrationally and rotationally excited molecules on the collision integrals required for the calculation of state-to-state transport coefficients is discussed. Several diatomic molecules are considered: N2, O2, NO, H2, Cl2. It is shown that whereas the molecular size is not affected by rotational excitation, it strongly depends on the vibrational state. Particular emphasis is given to the shear viscosity and thermal conductivity coefficients calculated in the temperature range 2 500-20 000 K for equilibrium Boltzmann vibrational distributions. It is shown that under conditions of local thermal equilibrium, the effect of vibrational excitation on the shear viscosity and thermal conductivity coefficients are found to be negligible for temperatures below 5 000 K, except for the case of Cl2 molecule where at 5 000 K the effect is about 10%. For T > 10 000 K, the contribution of excited states becomes important and reaches 10-25%.

  11. Dynamics of Pb(II) adsorption on nanostructured γ-alumina: calculations of axial dispersion and overall mass transfer coefficients in the fixed-bed column.

    PubMed

    Saadi, Zahra; Saadi, Reyhaneh; Fazaeli, Reza

    2015-09-01

    In the present study, the removal of metal ions Pb(II) using nanostructured γ-alumina was investigated by tests on batch operations and fixed-bed columns. Optimization was determined for factors effective on adsorption such as pH, contact time of metal solution with adsorbent and initial solution concentration. The optimum pH level was determined at 4.5 and the maximum adsorption percentage was achieved at 150 minutes. pHpzc was measured 8.3 for nanostructured γ-Al2O3. The Langmuir, Freundlich and Temkin isotherms were used to analyze the experimental data. The Langmuir isotherm model showed the best agreement with the experimental data. The model showed evaluations for maximum adsorption capacity of adsorbent at 119.04 mg/g and adsorbent bed performance for different flow rates, bed heights and influent concentrations were also investigated. The lumped method was used to solve the bed equations, to predict the breakthrough curve and model overall mass transfer coefficient (Koverall) and axial dispersion coefficient (Dz) parameters to make comparisons with experimental results.

  12. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5

    NASA Astrophysics Data System (ADS)

    Genheden, Samuel; Essex, Jonathan W.

    2016-11-01

    We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy simulations based on a hybrid all-atom/coarse-grained model. The compounds were treated with the general Amber force field, whereas the solvent molecules were treated with the Elba coarse-grained model. Considering the simplicity of the solvent model and that we approximate the distribution coefficient with the partition coefficient of the neutral species, the predictions are of good accuracy. The correlation coefficient, R is 0.64, 82 % of the predictions have the correct sign and the mean absolute deviation is 1.8 log units. This is on a par with or better than the other simulation-based predictions in the challenge. We present an analysis of the deviations to experiments and compare the predictions to another submission that used all-atom solvent.

  13. All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.

    PubMed

    Genheden, Samuel; Essex, Jonathan W

    2016-11-01

    We present blind predictions submitted to the SAMPL5 challenge on calculating distribution coefficients. The predictions were based on estimating the solvation free energies in water and cyclohexane of the 53 compounds in the challenge. These free energies were computed using alchemical free energy simulations based on a hybrid all-atom/coarse-grained model. The compounds were treated with the general Amber force field, whereas the solvent molecules were treated with the Elba coarse-grained model. Considering the simplicity of the solvent model and that we approximate the distribution coefficient with the partition coefficient of the neutral species, the predictions are of good accuracy. The correlation coefficient, R is 0.64, 82 % of the predictions have the correct sign and the mean absolute deviation is 1.8 log units. This is on a par with or better than the other simulation-based predictions in the challenge. We present an analysis of the deviations to experiments and compare the predictions to another submission that used all-atom solvent.

  14. Effect of surface charge distribution on the adsorption orientation of proteins to lipid monolayers.

    PubMed

    Tiemeyer, Sebastian; Paulus, Michael; Tolan, Metin

    2010-09-07

    The adsorption orientation of the proteins lysozyme and ribonuclease A (RNase A) to a neutral 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and a negatively charged stearic acid lipid film was investigated by means of X-ray reflectivity. Both proteins adsorbed to the negatively charged lipid monolayer, whereas at the neutral monolayer, no adsorption was observed. For acquiring comprehensive information on the proteins' adsorption, X-ray reflectivity data were combined with electron densities obtained from crystallographic data. With this method, it is possible to determine the orientation of adsorbed proteins in solution underneath lipid monolayers. While RNase A specifically coupled with its positively charged active site to the negatively charged lipid monolayer, lysozyme prefers an orientation with its long axis parallel to the Langmuir film. In comparison to the electrostatic maps of the proteins, our results can be explained by the discriminative surface charge distribution of lysozyme and RNase A.

  15. Effective distribution coefficients of a binary ideal solid solution controlled by kink kinetics

    NASA Astrophysics Data System (ADS)

    Matsumoto, Naoko; Kitamura, Masao

    2001-01-01

    Effective distribution coefficients of a binary ideal solid solution growing from dilute surroundings are derived for the steady state using a model in which atoms attach and detach only at kink sites on a (0 0 1) surface of a simple cubic crystal. A system of equations is presented to give the step-edge, terrace, and bulk compositions in terms of attachment and detachment frequencies. The total net flux of atoms from the mother phase to kink sites is also formulated as a function of these compositions and the frequencies. Numerical solutions to the system of equations show that the step-edge, terrace, and bulk compositions are different from one another and that the step-edge, terrace, and bulk distribution coefficients will all approach unity from their respective equilibrium values as the total net flux increases.

  16. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.

    PubMed

    Bannan, Caitlin C; Burley, Kalistyn H; Chiu, Michael; Shirts, Michael R; Gilson, Michael K; Mobley, David L

    2016-11-01

    In the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of computational methods were represented by the 76 submissions from 18 participating groups. Here, we analyze submissions by a variety of error metrics and provide details for a number of reference calculations we performed. As in the SAMPL4 challenge, we assessed the ability of participants to evaluate not just their statistical uncertainty, but their model uncertainty-how well they can predict the magnitude of their model or force field error for specific predictions. Unfortunately, this remains an area where prediction and analysis need improvement. In SAMPL4 the top performing submissions achieved a root-mean-squared error (RMSE) around 1.5 kcal/mol. If we anticipate accuracy in log D predictions to be similar to the hydration free energy predictions in SAMPL4, the expected error here would be around 1.54 log units. Only a few submissions had an RMSE below 2.5 log units in their predicted log D values. However, distribution coefficients introduced complexities not present in past SAMPL challenges, including tautomer enumeration, that are likely to be important in predicting biomolecular properties of interest to drug discovery, therefore some decrease in accuracy would be expected. Overall, the SAMPL5 distribution coefficient challenge provided great insight into the importance of modeling a variety of physical effects. We believe these types of measurements will be a promising source of data for future blind challenges, especially in view of the relatively straightforward nature of the experiments and the level of insight provided.

  17. Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    Bannan, Caitlin C.; Burley, Kalistyn H.; Chiu, Michael; Shirts, Michael R.; Gilson, Michael K.; Mobley, David L.

    2016-11-01

    In the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of computational methods were represented by the 76 submissions from 18 participating groups. Here, we analyze submissions by a variety of error metrics and provide details for a number of reference calculations we performed. As in the SAMPL4 challenge, we assessed the ability of participants to evaluate not just their statistical uncertainty, but their model uncertainty—how well they can predict the magnitude of their model or force field error for specific predictions. Unfortunately, this remains an area where prediction and analysis need improvement. In SAMPL4 the top performing submissions achieved a root-mean-squared error (RMSE) around 1.5 kcal/mol. If we anticipate accuracy in log D predictions to be similar to the hydration free energy predictions in SAMPL4, the expected error here would be around 1.54 log units. Only a few submissions had an RMSE below 2.5 log units in their predicted log D values. However, distribution coefficients introduced complexities not present in past SAMPL challenges, including tautomer enumeration, that are likely to be important in predicting biomolecular properties of interest to drug discovery, therefore some decrease in accuracy would be expected. Overall, the SAMPL5 distribution coefficient challenge provided great insight into the importance of modeling a variety of physical effects. We believe these types of measurements will be a promising source of data for future blind challenges, especially in view of the relatively straightforward nature of the experiments and the level of insight provided.

  18. Coefficients of caffeine distribution in aliphatic alcohol-ammonium sulfate-water systems

    NASA Astrophysics Data System (ADS)

    Korenman, Ya. I.; Krivosheeva, O. A.; Mokshina, N. Ya.

    2012-11-01

    The extraction of caffeine with aliphatic alcohols C3-C9 from aqueous solutions in the presence of a salting-out agent (ammonium sulfate) is studied. Quantitative characteristics of extraction are calculated: the distribution coefficients ( D) and the degree of recovery ( R, %). Relations are found between log D of caffeine and the length of the hydrocarbon radical in the alcohol molecule, along with certain physicochemical properties of the extragents.

  19. Dynamics of the logistic delay equation with a large spatially distributed control coefficient

    NASA Astrophysics Data System (ADS)

    Kashchenko, I. S.; Kashchenko, S. A.

    2014-05-01

    The local dynamics of the logistic delay equation with a large spatially distributed control coefficient is asymptotically studied. The basic bifurcation scenarios are analyzed depending on the relations between the parameters of the equation. It is shown that the equilibrium states can lose stability even for asymptotically small values of the delay parameter. The corresponding critical cases can have an infinite dimension. Special nonlinear parabolic equations are constructed whose nonlocal dynamics determine the local behavior of solutions to the original boundary value problem.

  20. Determination and analysis of distribution coefficients of 137Cs in soils from Biscay (Spain).

    PubMed

    Elejalde, C; Herranz, M; Legarda, F; Romero, F

    2000-10-01

    The distribution coefficient of (137)Cs has been determined in 58 soils from 12 sampling points from Biscay by treating 10 g with 25 ml of an aqueous solution with an activity of 1765 Bq in the radionuclide, by shaking during 64 h and measuring the residual activity with a suitable detector. Soils were characterised by sampling depth, particle size analysis and the usual chemical parameters. Soils were thereafter treated to fix the chemical forms of (137)Cs speciation by successive extractions in order to determine fractions due to exchangeable, associated with carbonates, iron oxide and organic matter fractions, obtaining by difference the amount taken by the rest of the soil constituents. For this research, 16 soils from four points were selected from the previous samples. The greatest mean percentages of (137)Cs sorption were with the rest (69.93), exchangeable (13.17) and organic matter (12.54%) fractions. This paper includes also the calculation of partial distribution coefficients for chemical species as well as relations of distribution coefficients both among them and with soil parameters.

  1. Transformation of correlation coefficients between normal and lognormal distribution and implications for nuclear applications

    NASA Astrophysics Data System (ADS)

    Žerovnik, Gašper; Trkov, Andrej; Smith, Donald L.; Capote, Roberto

    2013-11-01

    Inherently positive parameters with large relative uncertainties (typically ≳30%) are often considered to be governed by the lognormal distribution. This assumption has the practical benefit of avoiding the possibility of sampling negative values in stochastic applications. Furthermore, it is typically assumed that the correlation coefficients for comparable multivariate normal and lognormal distributions are equivalent. However, this ideal situation is approached only in the linear approximation which happens to be applicable just for small uncertainties. This paper derives and discusses the proper transformation of correlation coefficients between both distributions for the most general case which is applicable for arbitrary uncertainties. It is seen that for lognormal distributions with large relative uncertainties strong anti-correlations (negative correlations) are mathematically forbidden. This is due to the asymmetry that is an inherent feature of these distributions. Some implications of these results for practical nuclear applications are discussed and they are illustrated with examples in this paper. Finally, modifications to the ENDF-6 format used for representing uncertainties in evaluated nuclear data libraries are suggested, as needed to deal with this issue.

  2. Robust Approximations to the Non-Null Distribution of the Product Moment Correlation Coefficient I: The Phi Coefficient.

    ERIC Educational Resources Information Center

    Edwards, Lynne K.; Meyers, Sarah A.

    Correlation coefficients are frequently reported in educational and psychological research. The robustness properties and optimality among practical approximations when phi does not equal 0 with moderate sample sizes are not well documented. Three major approximations and their variations are examined: (1) a normal approximation of Fisher's Z,…

  3. Do lab-derived distribution coefficient values of pesticides match distribution coefficient values determined from column and field-scale experiments? A critical analysis of relevant literature.

    PubMed

    Vereecken, H; Vanderborght, J; Kasteel, R; Spiteller, M; Schäffer, A; Close, M

    2011-01-01

    In this study, we analyzed sorption parameters for pesticides that were derived from batch and column or batch and field experiments. The batch experiments analyzed in this study were run with the same pesticide and soil as in the column and field experiments. We analyzed the relationship between the pore water velocity of the column and field experiments, solute residence times, and sorption parameters, such as the organic carbon normalized distribution coefficient ( ) and the mass exchange coefficient in kinetic models, as well as the predictability of sorption parameters from basic soil properties. The batch/column analysis included 38 studies with a total of 139 observations. The batch/field analysis included five studies, resulting in a dataset of 24 observations. For the batch/column data, power law relationships between pore water velocity, residence time, and sorption constants were derived. The unexplained variability in these equations was reduced, taking into account the saturation status and the packing status (disturbed-undisturbed) of the soil sample. A new regression equation was derived that allows estimating the values derived from column experiments using organic matter and bulk density with an value of 0.56. Regression analysis of the batch/column data showed that the relationship between batch- and column-derived values depends on the saturation status and packing of the soil column. Analysis of the batch/field data showed that as the batch-derived value becomes larger, field-derived values tend to be lower than the corresponding batch-derived values, and vice versa. The present dataset also showed that the variability in the ratio of batch- to column-derived value increases with increasing pore water velocity, with a maximum value approaching 3.5.

  4. Distribution of carbon nanotube sizes from adsorption measurements and computer simulation.

    PubMed

    Kowalczyk, Piotr; Hołyst, Robert; Tanaka, Hideki; Kaneko, Katsumi

    2005-08-04

    The method for the evaluation of the distribution of carbon nanotube sizes from the static adsorption measurements and computer simulation of nitrogen at 77 K is developed. We obtain the condensation/evaporation pressure as a function of pore size of a cylindrical carbon tube using Gauge Cell Monte Carlo Simulation (Gauge Cell MC). To obtain the analytical form of the relationships mentioned above we use Derjaguin-Broekhoff-deBoer theory. Finally, the pore size distribution (PSD) of the single-walled carbon nanohorns (SWNHs) is determined from a single nitrogen adsorption isotherm measured at 77 K. We neglect the conical part of an isolated SWNH tube and assume a structureless wall of a carbon nanotube. We find that the distribution of SWNH sizes is broad (internal pore radii varied in the range 1.0-3.6 nm with the maximum at 1.3 nm). Our method can be used for the determination of the pore size distribution of the other tubular carbon materials, like, for example, multiwalled or double-walled carbon nanotubes. Besides the applicable aspect of the current work the deep insight into the problem of capillary condensation/evaporation in confined carbon cylindrical geometry is presented. As a result, the critical pore radius in structureless single-walled carbon tubes is determined as being equal to three nitrogen collision diameters. Below that size the adsorption-desorption isotherm is reversible (i.e., supercritical in nature). We show that the classical static adsorption measurements combined with the proper modeling of the capillary condensation/evaporation phenomena is a powerful method that can be applied for the determination of the distribution of nanotube sizes.

  5. DISTRIBUTION AND RANGE OF RADIONUCLIDE SORPTION COEFFICIENTS IN A SAVANNAH RIVER SITE SUBSURFACE: STOCHASTIC MODELING CONSIDERATIONS

    SciTech Connect

    Kaplan, D.; et. al

    2010-01-11

    The uncertainty associated with the sorption coefficient, or K{sub d} value, is one of the key uncertainties in estimating risk associated with burying low-level nuclear waste in the subsurface. The objective of this study was to measure >648 K{sub d} values and provide a measure of the range and distribution (normal or log-normal) of radionuclide K{sub d} values appropriate for the E-Area disposal site, within the Savannah River Site, near Aiken South Carolina. The 95% confidence level for the mean K{sub d} was twice the mean in the Aquifer Zone (18-30.5 m depth), equal to the mean for the Upper Vadose Zone (3.3-10 m depth), and half the mean for the Lower Vadose Zone (3.10-18 m depth). The distribution of K{sub d} values was log normal in the Upper Vadose Zone and Aquifer Zone, and normal in the Lower Vadose Zone. To our knowledge, this is the first report of natural radionuclide Kd variability in the literature. Using ranges and distribution coefficients that are specific to the hydrostratigraphic unit improved model accuracy and reduced model uncertainty. Unfortunately, extension of these conclusions to other sites is likely not appropriate given that each site has its own sources of hydrogeological variability. However, this study provides one of the first examples of the development stochastic ranges and distributions of K{sub d} values for a hydrological unit for stochastic modeling.

  6. Efficiently determining transform filter coefficients for image processing by applying distributed genetic algorithms

    NASA Astrophysics Data System (ADS)

    Gilligan, Martin; Lamont, Gary B.; Peterson, Michael R.

    2009-05-01

    An important aspect of contemporary military communications in the design of robust image transforms for defense surveillance applications. In particular, efficient yet effective transfer of critical image information is required for decision making. The generic use of wavelets to transform an image is a standard transform approach. However, the resulting bandwidth requirements can be quite high, suggesting that a different bandwidth-limited transform be developed. Thus, our specific use of genetic algorithms (GAs) attempts to replace standard wavelet filter coefficients with an optimized transform filter in order to retain or improve image quality for bandwidth-restricted surveillance applications. To find improved coefficients efficiently, we have developed a software engineered distributed design employing a genetic algorithm (GA) parallel island model on small and large computational clusters with multi-core nodes. The main objective is to determine whether running a distributed GA with multiple islands would either give statistically equivalent results quicker or obtain better results in the same amount of time. In order to compare computational performance with our previous serial results, we evaluate the obtained "optimal" wavelet coefficients on test images from both approaches which results in excellent comparative metric values.

  7. Energy dependent sticking coefficients of trimethylamine on Si(001)-Influence of the datively bonded intermediate state on the adsorption dynamics

    NASA Astrophysics Data System (ADS)

    Lipponer, M. A.; Reutzel, M.; Dürr, M.; Höfer, U.

    2016-11-01

    The adsorption dynamics of the datively bonded trimethylamine (TMA) on Si(001) was investigated by means of molecular beam techniques. The initial sticking probability s0 of TMA on Si(001) was measured as a function of kinetic energy at two different surface temperatures (230 and 550 K). At given surface temperature, s0 was found to decrease with increasing kinetic energy (0.1 to 0.6 eV) indicating a non-activated reaction channel. At increased surface temperature, s0 is reduced due to the onset of desorption into the gas phase. The energy dependence of s0 is compared to the results for the adsorption of tetrahydrofuran (THF) on Si(001), which reacts via a datively bonded intermediate into a covalently bound final state. As s0 follows the same energy dependence both for TMA and THF, the datively bonded intermediate state is concluded to dominate the reaction dynamics in the latter case as well.

  8. Interpretation of electron diffusion coefficient in organic and inorganic semiconductors with broad distributions of states.

    PubMed

    Bisquert, Juan

    2008-06-14

    The carrier transport properties in nanocrystalline semiconductors and organic materials play a key role for modern organic/inorganic devices such as dye-sensitized (DSC) and organic solar cells, organic and hybrid light-emitting diodes (OLEDs), organic field-effect transistors, and electrochemical sensors and displays. Carrier transport in these materials usually occurs by transitions in a broad distribution of localized states. As a result the transport is dominated by thermal activation to a band of extended states (multiple trapping), or if these do not exist, by hopping via localized states. We provide a general view of the physical interpretation of the variations of carrier transport coefficients (diffusion coefficient and mobility) with respect to the carrier concentration, or Fermi level, examining in detail models for carrier transport in nanocrystalline semiconductors and organic materials with the following distributions: single and two-level systems, exponential and Gaussian density of states. We treat both the multiple trapping models and the hopping model in the transport energy approximation. The analysis is simplified by thermodynamic properties: the chemical capacitance, C(mu), and the thermodynamic factor, chi(n), that allow us to derive many properties of the chemical diffusion coefficient, D(n), used in Fick's law. The formulation of the generalized Einstein relation for the mobility to diffusion ratio shows that the carrier mobility is proportional to the jump diffusion coefficient, D(J), that is derived from single particle random walk. Characteristic experimental data for nanocrystalline TiO(2) in DSC and electrochemically doped conducting polymers are discussed in the light of these models.

  9. Determination of aragonite trace element distribution coefficients from speleothem calcite-aragonite transitions

    NASA Astrophysics Data System (ADS)

    Wassenburg, J. A.; Scholz, D.; Jochum, K. P.; Cheng, H.; Oster, J.; Immenhauser, A.; Richter, D. K.; Häger, T.; Jamieson, R. A.; Baldini, J. U. L.; Hoffmann, D.; Breitenbach, S. F. M.

    2016-10-01

    The processes that govern the incorporation of (trace) elements into speleothems can often be linked to environmental changes. Although element incorporation into speleothem calcite is now reasonably well understood, current knowledge regarding trace element variability in speleothem aragonite is very limited. Of particular interest is whether trace element distribution coefficients are above or below one in order to assess the extent to which prior aragonite precipitation has affected speleothem aragonite trace element records. This study uses nine calcite-to-aragonite transitions in seven speleothems from diverse environmental settings to derive the first quantitative estimates of the distribution coefficients for several elements in speleothem aragonite: DMg(Ar) = 9.7E-5 ± 9.01E-5, DBa(Ar) = 0.91 ± 0.88, DSr(Ar) = 1.38 ± 0.53, and DU(Ar) = 6.26 ± 4.54 (1σ SD). For one speleothem from western Germany, the distribution coefficients are generally higher, which is potentially related to the very low growth rates (<11 μm/year) of this sample. In particular, DSr(Ar) appears to show a negative correlation with growth rate when growth rate is below 20 μm/year. In summary, our results demonstrate that speleothem aragonite DMg(Ar) is below one, DU(Ar) is considerably above one, and DSr(Ar) is above one or close to unity. For DBa(Ar), reaching a similar conclusion is difficult due to the relatively high uncertainty. Enhanced prior aragonite precipitation will thus result in lower U and higher Mg concentrations in speleothem aragonite, although in many cases Mg in speleothem aragonite is most likely dominated by other processes. This result suggests that U concentrations in aragonitic stalagmites could serve as a very effective proxy for palaeo-rainfall.

  10. Probability distribution of financial returns in a model of multiplicative Brownian motion with stochastic diffusion coefficient

    NASA Astrophysics Data System (ADS)

    Silva, Antonio

    2005-03-01

    It is well-known that the mathematical theory of Brownian motion was first developed in the Ph. D. thesis of Louis Bachelier for the French stock market before Einstein [1]. In Ref. [2] we studied the so-called Heston model, where the stock-price dynamics is governed by multiplicative Brownian motion with stochastic diffusion coefficient. We solved the corresponding Fokker-Planck equation exactly and found an analytic formula for the time-dependent probability distribution of stock price changes (returns). The formula interpolates between the exponential (tent-shaped) distribution for short time lags and the Gaussian (parabolic) distribution for long time lags. The theoretical formula agrees very well with the actual stock-market data ranging from the Dow-Jones index [2] to individual companies [3], such as Microsoft, Intel, etc. [] [1] Louis Bachelier, ``Th'eorie de la sp'eculation,'' Annales Scientifiques de l''Ecole Normale Sup'erieure, III-17:21-86 (1900).[] [2] A. A. Dragulescu and V. M. Yakovenko, ``Probability distribution of returns in the Heston model with stochastic volatility,'' Quantitative Finance 2, 443--453 (2002); Erratum 3, C15 (2003). [cond-mat/0203046] [] [3] A. C. Silva, R. E. Prange, and V. M. Yakovenko, ``Exponential distribution of financial returns at mesoscopic time lags: a new stylized fact,'' Physica A 344, 227--235 (2004). [cond-mat/0401225

  11. Calculation of distribution coefficients in the SAMPL5 challenge from atomic solvation parameters and surface areas

    NASA Astrophysics Data System (ADS)

    Santos-Martins, Diogo; Fernandes, Pedro Alexandrino; Ramos, Maria João

    2016-11-01

    In the context of SAMPL5, we submitted blind predictions of the cyclohexane/water distribution coefficient (D) for a series of 53 drug-like molecules. Our method is purely empirical and based on the additive contribution of each solute atom to the free energy of solvation in water and in cyclohexane. The contribution of each atom depends on the atom type and on the exposed surface area. Comparatively to similar methods in the literature, we used a very small set of atomic parameters: only 10 for solvation in water and 1 for solvation in cyclohexane. As a result, the method is protected from overfitting and the error in the blind predictions could be reasonably estimated. Moreover, this approach is fast: it takes only 0.5 s to predict the distribution coefficient for all 53 SAMPL5 compounds, allowing its application in virtual screening campaigns. The performance of our approach (submission 49) is modest but satisfactory in view of its efficiency: the root mean square error (RMSE) was 3.3 log D units for the 53 compounds, while the RMSE of the best performing method (using COSMO-RS) was 2.1 (submission 16). Our method is implemented as a Python script available at https://github.com/diogomart/SAMPL5-DC-surface-empirical.

  12. Modeling the cumulative distribution of absorption coefficients of gases using the generalized k-moment method

    NASA Astrophysics Data System (ADS)

    André, Frédéric; Solovjov, Vladimir; Vaillon, Rodolphe; Lemonnier, Denis

    2013-07-01

    The generalized k-moment method is formulated in terms of Cutteridge-Devyatov polynomials (CDP). In this novel approach, the moments involved are spectral averages of integer powers of the logarithm of the absorption coefficient. The technique to obtain k-distributions from those generalized moments is detailed both theoretically and from a practical point of view. Its outputs are afterward assessed against reference data in several test cases of increasing complexity. Indeed, the first ones involve single lines in the Lorentz, Doppler and Voigt regimes. The most sophisticated situations investigated in this work concern applications of the method to high resolution LBL data for pure CO2 at temperatures between 300K and 2300K and at atmospheric pressure. In any case, the CDP solution to the generalized k-moment problem is found to provide very accurate results. The present technique outperforms our previous approach to k-moment modeling of the cumulative distribution of absorption coefficients of gases that were based on first, second, first inverse and logarithmic moments, in all the situations investigated. Equations required to apply the model are provided in the paper, both over narrow bands and the full spectrum.

  13. Conceptual adsorption models and open issues pertaining to performance assessment

    SciTech Connect

    Serne, R.J.

    1991-10-01

    Recently several articles have been published that question the appropriateness of the distribution coefficient, Rd, concept to quantify radionuclide migration. Several distinct issues are raised by various critics. In this paper I provide some perspective on issues surrounding the modeling of nuclide retardation. The first section defines adsorption terminology and discusses various adsorption processes. The next section describes five commonly used adsorption conceptual models, specifically emphasizing what attributes that affect adsorption are explicitly accommodated in each model. I also review efforts to incorporate each adsorption model into performance assessment transport computer codes. The five adsorption conceptual models are (1) the constant Rd model, (2) the parametric Rd model, (3) isotherm adsorption models, (4) mass-action adsorption models, and (5) surface-complexation with electrostatics models. The final section discusses the adequacy of the distribution ratio concept, the adequacy of transport calculations that rely on constant retardation factors and the status of incorporating sophisticated adsorption models into transport codes.

  14. Geographical distribution of radiotherapy resources in Japan: investigating the inequitable distribution of human resources by using the Gini coefficient.

    PubMed

    Tanikawa, Takumi; Ohba, Hisateru; Ogasawara, Katsuhiko; Okuda, Yasuo; Ando, Yutaka

    2012-01-01

    This is a pilot study that aims to elucidate regional disparities in the distribution of medical resources in Japan. For this purpose, we employed the Gini coefficient (GC) in order to analyze the distribution of radiotherapy resources, which are allocated to each prefecture in Japan depending on the size of its population or physical area. Our study used data obtained from the 2005 and 2007 national surveys on the structure of radiation oncology in Japan, conducted by the Japanese Society for Therapeutic Radiology and Oncology (JASTRO). Our analysis showed that the regional disparities regarding the radiation oncologists and radiotherapy technologists were small, and concluded that such resources were almost equitably distributed. However, medical physicists are inequitably distributed. Thus, policymakers should create and implement measures to train and retain medical physicists in areas with limited radiotherapy resources. Further, almost 26% of the secondary medical service areas lacked radiotherapy institutions. We attribute this observation to the existence of tertiary medical service areas, and almost all of prefectures face a shortage of such resources. Therefore, patients' accessibility to these resources in such areas should be improved.

  15. No-reference peak signal to noise ratio estimation based on generalized Gaussian modeling of transform coefficient distributions

    NASA Astrophysics Data System (ADS)

    Ryu, Ji-Woo; Lee, Seon-Oh; Sim, Dong-Gyu; Han, Jong-Ki

    2012-02-01

    We present a no-reference peak signal to noise ratio (PSNR) estimation algorithm based on discrete cosine transform (DCT) coefficient distributions from H.264/MPEG-4 part 10 advanced video codec (H.264/AVC) bitstreams. To estimate the PSNR of a compressed picture without the original picture on the decoder side, it is important to model the distribution of transform coefficients obtained from quantized coefficients accurately. Whereas several conventional algorithms use the Laplacian or Cauchy distribution to model the DCT coefficient distribution, the proposed algorithm uses a generalized Gaussian distribution. Pearson's χ2 (chi-square) test was applied to show that the generalized Gaussian distribution is more appropriate than the other models for modeling the transform coefficients. The χ2 test was also used to find optimum parameters for the generalized Gaussian model. It was found that the generalized Gaussian model improves the accuracy of the DCT coefficient distribution, thus reducing the mean squared error between the real and the estimated PSNR.

  16. Calculating Formulas of Coefficient and Mean Neutron Exposure in the Exponential Expression of Neutron Exposure Distribution

    NASA Astrophysics Data System (ADS)

    Zhang, F. H.; Zhou, G. D.; Ma, K.; Ma, W. J.; Cui, W. Y.; Zhang, B.

    2015-11-01

    Present studies have shown that, in the main stages of the development and evolution of asymptotic giant branch (AGB) star s-process models, the distributions of neutron exposures in the nucleosynthesis regions can all be expressed by an exponential function ({ρ_{AGB}}(τ) = C/{τ_0}exp ( - τ/{τ_0})) in the effective range of values. However, the specific expressions of the proportional coefficient C and the mean neutron exposure ({τ_0}) in the formula for different models are not completely determined in the related literatures. Through dissecting the basic solving method of the exponential distribution of neutron exposures, and systematically combing the solution procedure of exposure distribution for different stellar models, the general calculating formulas as well as their auxiliary equations for calculating C and ({τ_0}) are reduced. Given the discrete distribution of neutron exposures ({P_k}), i.e. the mass ratio of the materials which have exposed to neutrons for (k) ((k = 0, 1, 2 \\cdots )) times when reaching the final distribution with respect to the materials of the He intershell, (C = - {P_1}/ln R), and ({τ_0} = - Δ τ /ln R) can be obtained. Here, (R) expresses the probability that the materials can successively experience neutron irradiation for two times in the He intershell. For the convective nucleosynthesis model (including the Ulrich model and the ({}^{13}{C})-pocket convective burning model), (R) is just the overlap factor r, namely the mass ratio of the materials which can undergo two successive thermal pulses in the He intershell. And for the (^{13}{C})-pocket radiative burning model, (R = sumlimits_{k = 1}^∞ {{P_k}} ). This set of formulas practically give the corresponding relationship between C or ({τ_0}) and the model parameters. The results of this study effectively solve the problem of analytically calculating the distribution of neutron exposures in the low-mass AGB star s-process nucleosynthesis model of (^{13}{C

  17. Multiscale characterization of pore size distributions using mercury porosimetry and nitrogen adsorption

    NASA Astrophysics Data System (ADS)

    Paz-Ferreiro, J.; Tarquis, A. M.; Miranda, J. G. V.; Vidal Vázquez, E.

    2009-04-01

    The soil pore space is a continuum extremely variable in size, including structures smaller than nanometres and as large as macropores or cracks with millimetres or even centimetres size. Pore size distributions (PSDs) affects important soil functions, such as those related with transmission and storage of water, and root growth. Direct and indirect measurements of PSDs are becoming increasingly used to characterize soil structure. Mercury injection porosimetry and nitrogen adsorption isotherms are techniques commonly employed for assessing equivalent pore size diameters in the range from about 50 nm to 100 m and 2 to 500 nm, respectively. The multifractal formalism was used to describe Hg injection curves and N2 adsorption isotherms from two series of a Mollisol cultivated under no tillage and minimum tillage. Soil samples were taken from 0-10, 10-20 and 20-30 cm depths in two experimental fields located in the north of Buenos Aires and South of Santa Fe provinces, Argentina. All the data sets analyzed from the two studied soil attributes showed remarkably good scaling trends as assessed by singularity spectrum and generalized dimension spectrum. Both, experimental Hg injection curves and N2 adsorption isotherms could be fitted reasonably well with multifractal models. A wide variety of singularity and generalized dimension spectra was found for the variables. The capacity dimensions, D0, for both Hg injection and N2 adsorption data were not significantly different from the Euclidean dimension. However, the entropy dimension, D1, and correlation dimension, D2, obtained from mercury injection and nitrogen adsorption data showed significant differences. So, D1 values were on average 0.868 and varied from 0.787 to 0.925 for Hg intrusion curves. Entropy dimension, D1, values for N2 adsorption isotherms were on average 0.582 significantly lower than those obtained when using the former technique. Twenty-three out of twenty-four N2 isotherms had D1 values in a

  18. The effect of gravel size fraction on the distribution coefficients of selected radionuclides.

    PubMed

    Um, Wooyong; Serne, R Jeffrey; Last, George V; Clayton, Ray E; Glossbrenner, Ellwood T

    2009-06-26

    This manuscript addresses the consequences of the common practice of assuming that the gravel fraction of sediments does not participate in sorption reactions and thus sorption quantified by the distribution coefficient (K(d)) construct can be estimated from laboratory tests on sediments less than 2 mm size fraction. However, this common assumption can lead to inaccurate estimates of the mobility and sorption affinity of many radionuclides (e.g., Tc, U, and Np) on gravel dominated sediments at the Hanford Site and other locations. Laboratory batch sorption experiments showed that the distribution coefficients measured using only sediment less than 2 mm size fraction and correcting for inert gravel fraction were not in agreement with those obtained from the bulk sediments including gravel (larger than 2 mm size fraction), depending on the radionuclide. The least reactive radionuclide, Tc had K(d) values for bulk sediment with negligible deviations from the inert gravel corrected K(d) values measured on less than 2 mm size fraction. However, differences between measured K(d) values using sediment less than 2 mm size fraction and the K(d) values on the bulk sediment were significant for intermediately and strongly reactive radionuclides such as U and Np, especially on the sediment with gravel fractions that contained highly reactive sites. Highly reactive sites in the gravel fraction were attributed to the presence of Fe oxide coatings and/or reactive fracture faces on the gravel surfaces. Gravel correction factors that use the sum of the K(d)(,<2 mm) and K(d)(,>2 mm) values to estimate the K(d) for the bulk sediment were found to best describe K(d) values for radionuclides on the bulk sediment. Gravel correction factors should not be neglected to predict precisely the sorption capacity of the bulk sediments that contain more than 30% gravel. In addition, more detailed characterization of gravel surfaces should be conducted to identify whether higher reactive sorbents

  19. The effect of gravel size fraction on the distribution coefficients of selected radionuclides radionuclides

    SciTech Connect

    Um, Wooyong; Serne, R. Jeffrey; Last, George V.; Glossbrenner, Ellwood T.

    2009-06-26

    This manuscript addresses the consequences of the common practice of assuming that the gravel fraction of sediments does not participate in sorption reactions and thus sorption quantified by the distribution coefficient (Kd) construct can be estimated from laboratory tests on < 2mm fraction of sediments. As shown within the use of this common assumption can lead to inaccurate estimates of the mobility and sorption capacity of key radionuclides (Tc, U, and Np) at the Hanford Site where gravel dominates the lower Hanford formation and upper Ringold Formation. Batch sorption and column experiments showed that the distribution coefficient measured using only < 2mm fraction were not in agreement with those obtained from the bulk sediments depending on the radionuclide. The least reactive radionuclide, Tc showed the lowest effects from the presence of gravel. However, differences between measured Kds using < 2mm fractions of the sediment and the Kds measured on the bulk sediment were significant for strongly reactive radionuclides such as Np, especially on the sediment with gravel fractions that contained highly reactive sites. Highly reactive sites in the gravel fraction were attributed to the presence of Fe oxides coatings and/or reactive fracture faces on the gravel surfaces. Gravel correction factors that use the sum of the Kd,<2 mm and Kd,>2 mm values to estimate the Kd for the bulk sediment were found to best describe Kds for radionuclides on the bulk sediment. However, more detailed characterization of gravel surfaces should be also conducted to identify those gravels with higher reactive sorbents, if present. Gravel correction factors should be considered to predict precisely the sorption capacity of bulk sediments that contain more than 10% gravel and to estimate the mobility of contaminants in subsurface environments.

  20. The effect of gravel size fraction on the distribution coefficients of selected radionuclides

    SciTech Connect

    Um, Wooyong; Serne, R. Jeffrey; Last, George V.; Clayton, Ray E.; Glossbrenner, Ellwood T.

    2009-06-26

    This manuscript addresses the consequences of the common practice of assuming that the gravel fraction of sediments does not participate in sorption reactions and thus sorption quantified by the distribution coefficient (Kd) construct can be estimated from laboratory tests on sediments less than 2 mm size fraction. However, this common assumption can lead to inaccurate estimates of the mobility and sorption affinity of many radionuclides (e.g., Tc, U, and Np) on gravel dominated sediments at the Hanford Site and other locations. Laboratory batch sorption experiments showed that the distribution coefficients measured using only sediment less than 2 mm size fraction and correcting for inert gravel fraction were not in agreement with those obtained from the bulk sediments including gravel (larger than 2 mm size fraction), depending on the radionuclide. The least reactive radionuclide, Tc had Kd values for bulk sediment with negligible deviations from the inert gravel corrected Kd values measured on less than 2 mm size fraction. However, differences between measured Kd values using sediment less than 2 mm size fraction and the Kd values on the bulk sediment were significant for intermediately and strongly reactive radionuclides such as U and Np, especially on the sediment with gravel fractions that contained highly reactive sites. Highly reactive sites in the gravel fraction were attributed to the presence of Fe oxide coatings and/or reactive fracture faces on the gravel surfaces. Gravel correction factors that use the sum of the Kd,<2 mm and Kd,>2 mm values to estimate the Kd for the bulk sediment were found to best describe Kd values for radionuclides on the bulk sediment. Gravel correction factors should not be neglected to predict precisely the sorption capacity of the bulk sediments that contain more than 30% gravel. In addition, more detailed characterization of gravel surfaces should be conducted to identify whether higher reactive sorbents are present in the

  1. Simultaneous estimation of glass-water distribution and PDMS-water partition coefficients of hydrophobic organic compounds using simple batch method.

    PubMed

    Hsieh, Min-Kai; Fu, Chung-Te; Wu, Shian-chee

    2011-09-15

    A simple batch method by use of refilling and nonrefilling experimental procedures and headspace solid phase microextraction was applied to simultaneously obtain the glass-water distribution coefficients (K(GW)) and polydimethylsiloxane(PDMS)-water partition coefficients (K(PW)) of hydrophobic organic compounds (HOCs). The simple batch method takes into consideration the glass-surface bound HOCs and the corresponding equilibrium distribution of HOCs among the glass, water, headspace, and polydimethylsiloxane (PDMS). The K(PW) and K(GW) values of 53 PCB congeners were determined. The glass-bound fraction predominated over other fractions for highly chlorinated PCBs. Ignoring glass adsorption and assuming a complete mass balance could thus substantially underestimate the K(PW) for HOCs in traditional work. Good linear correlations of logα (the overall mass transfer rate constant) vs logK(PW), logK(PW) vs logK(OW), and logK(GW) vs logK(OW) were observed, with logα = -0.91 logK(PW) + 1.13, R(2) = 0.93; logK(PW) = 1.032 logK(OW) - 0.493, R(2) = 0.947; and logK(GW) = 0.93 logK(OW) - 2.30, R(2) = 0.90. The K(PW) values from this study were compared with those in the literature. With an account of the glass adsorption, the accuracy of the K(PW) determination and the estimation of the dissolved concentration in water for highly hydrophobic compounds can be significantly improved.

  2. Dynamic adsorption of diarrhetic shellfish poisoning (DSP) toxins in passive sampling relates to pore size distribution of aromatic adsorbent.

    PubMed

    Li, Aifeng; Ma, Feifei; Song, Xiuli; Yu, Rencheng

    2011-03-18

    Solid-phase adsorption toxin tracking (SPATT) technology was developed as an effective passive sampling method for dissolved diarrhetic shellfish poisoning (DSP) toxins in seawater. HP20 and SP700 resins have been reported as preferred adsorption substrates for lipophilic algal toxins and are recommended for use in SPATT testing. However, information on the mechanism of passive adsorption by these polymeric resins is still limited. Described herein is a study on the adsorption of OA and DTX1 toxins extracted from Prorocentrum lima algae by HP20 and SP700 resins. The pore size distribution of the adsorbents was characterized by a nitrogen adsorption method to determine the relationship between adsorption and resin porosity. The Freundlich equation constant showed that the difference in adsorption capacity for OA and DTX1 toxins was not determined by specific surface area, but by the pore size distribution in particular, with micropores playing an especially important role. Additionally, it was found that differences in affinity between OA and DTX1 for aromatic resins were as a result of polarity discrepancies due to DTX1 having an additional methyl moiety.

  3. Detailed heat transfer coefficient distributions under an array of impinging jets with coolant extraction

    SciTech Connect

    Huang, Y.; Ekkad, S.V.; Han, J.C.

    1996-12-31

    Jet impingement cooling is a high performance technique for heat transfer enhancement. Local heat transfer distributions are presented for an array of jets impinging on a target plate with a series of coolant extraction holes. The flow enters the pressure channel, impinges on the target plate and exits toward the sides and through the coolant extraction holes. The impingement plate has four rows of 12 jet holes and the target plate has three rows of 11 coolant extraction holes. The jet holes and the coolant extraction holes have the same diameters and are staggered such that the air impinging from the jet hole does not exit directly through the extraction hole. The detailed heat transfer coefficient distributions are measured using a transient technique and liquid crystal coating. Results are presented for a range of jet Reynolds numbers between 4,000 and 20,000. The effect of crossflow is also studied by changing the exit opening of the impingement channel to provide three different spent air exit directions. Heat transfer results for the target plate with coolant extraction are compared with those without coolant extraction at the same flow conditions.

  4. Heat Transfer Coefficient Distribution in the Furnace of a 300MWe CFB Boiler

    NASA Astrophysics Data System (ADS)

    Zhang, P.; Lu, J. F.; Yang, H. R.; Zhang, J. S.; Zhang, H.; Yue, G. X.

    Properly understanding and calculating the distributions of heat flux and heat transfer coefficient (α) in the furnace is important in designing a circulating fluidized bed (CFB) boiler, especially with supercritical parameters. Experimental study on the heat transfer in a commercial 300MWe CFB boiler was conducted. The α from the bed to the water wall was measured by the finite element method (FEM), at five different heights. The influence of suspension density and bed temperature on α was analyzed. It was found that the pressure difference between the inlet and exit of the three cyclones, and the chamber pressure of the corresponding loop seal were not equal. The results indicated the suspension solid density was non-uniform in the cross section at a certain height. Consequently, the distributions of heat flux and α in the horizontal plane in the furnace was non-uniform. The furnace can divided into three sections according to the arrangement of the platen superheaters hanging in the upper CFB furnace. In each section, the heat flux near the center showed increasing trend.

  5. AN EMPIRICAL INVESTIGATION OF THE EFFECTS OF NONNORMALITY UPON THE SAMPLING DISTRIBUTION OF THE PROJECT MOMENT CORRELATION COEFFICIENT.

    ERIC Educational Resources Information Center

    HJELM, HOWARD; NORRIS, RAYMOND C.

    THE STUDY EMPIRICALLY DETERMINED THE EFFECTS OF NONNORMALITY UPON SOME SAMPLING DISTRIBUTIONS OF THE PRODUCT MOMENT CORRELATION COEFFICIENT (PMCC). SAMPLING DISTRIBUTIONS OF THE PMCC WERE OBTAINED BY DRAWING NUMEROUS SAMPLES FROM CONTROL AND EXPERIMENTAL POPULATIONS HAVING VARIOUS DEGREES OF NONNORMALITY AND BY CALCULATING CORRELATION COEFFICIENTS…

  6. Interactions of satellite-speed helium atoms with satellite surfaces. 3: Drag coefficients from spatial and energy distributions of reflected helium atoms

    NASA Technical Reports Server (NTRS)

    Sharma, P. K.; Knuth, E. L.

    1977-01-01

    Spatial and energy distributions of helium atoms scattered from an anodized 1235-0 aluminum surface as well as the tangential and normal momentum accommodation coefficients calculated from these distributions are reported. A procedure for calculating drag coefficients from measured values of spatial and energy distributions is given. The drag coefficient calculated for a 6061 T-6 aluminum sphere is included.

  7. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

    NASA Astrophysics Data System (ADS)

    Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

    2016-11-01

    We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

  8. Field experiment determinations of distribution coefficients of actinide elements in alkaline lake environments

    SciTech Connect

    Simpson, H.J.; Trier, R.M.; Li, Y.-H.; Anderson, R.F.; Herczeg, A.L.

    1984-08-01

    Measurements of the radioisotope concentrations of a number of elements (Am, Pu, U, Pa, Th, Ac, Ra, Po, Pb, Cs, and Sr) in the water and sediments of a group of alkaline (pH = 9-10), saline lakes demonstrate greatly enhanced soluble-phase concentrations of elements with oxidation states of (III)-(VI) as the result of complexing by carbonate ion. Ratios of soluble radionuclide concentrations in Mono Lake to those in seawater ((CO/sub 3//sup 2 -/) in Mono Lake = 200 times that of seawater) were: Pu(approx. =10), /sup 238/U(approx. =150), /sup 231/Pa, /sup 228/Th, /sup 230/Th(approx. =10/sup 3/), and /sup 232/Th(approx. =10/sup 5/). Effective distribution coefficients of these radionuclides in high CO/sub 3//sup 2 -/ environments are several orders of magnitude lower (i.e., less particle reactive) than in most other natural waters. The importance of CO/sub 3//sup 2 -/ ion on effective K/sub d/ values was also strongly suggested by laboratory experiments in which most of the dissolved actinide elements became adsorbed to particles after a water sample normally at a pH of 10 was acidified, stripped of all CO/sub 2/, and then returned to pH 10 by adding NH/sub 4/OH. Furthermore, the effect of complexation by organic ligands is of secondary importance in the presence of appreciable carbonate ion concentration. Neither pure phase solubility calculations nor laboratory scale K/sub d/ determinations accurately predicted the measured natural system concentrations. Therefore, measurements of the distribution of radionuclides in natural systems are essential for assessment of the likely fate of potential releases from high level waste repositories to groundwater. 50 references, 31 figures, 43 tables.

  9. Strontium Distribution Coefficients of Basalt Core Samples from the Idaho National Engineering and Environmental Laboratory, Idaho

    SciTech Connect

    J. J. Colello; J. J. Rosentreter; R. C. Bartholomay; M. J. Liszewski

    1998-12-01

    Strontium distribution coefficients (Kd's) were measured for 24 basalt core samples collected from selected sites at the Idaho National Engineering and Environmental Laboratory (INEEL). The measurements were made to help assess the variability of strontium Kd's as part of an ongoing investigation of strontium transport properties through geologic materials at the INEEL. The investigation is being conducted by the U.S. Geological Survey and Idaho State University in cooperation with the U.S. Department of Energy. Batch experiments were used to measure Kd's of basalt core samples using an aqueous solution representative of wastewater in waste-disposal ponds at the INEEL. Calculated strontium Kd's of the 24 basalt core samples ranged from 3.6{+-}1.3 to 29.4{+-}1.6 milliliters per gram. These results indicate a narrow range of variability in the strontium sorptive capacities of basalt relative to those of the sedimentary materials at the INEEL. The narrow range of the basalt Kd's can be attributed to physical and chemical properties of the basalt, and to compositional changes in the equilibrated solutions after being mixed with the basalt. The small Kd's indicate that basalt is not a major contributor in preventing the movement of strontium-90 in solution.

  10. Determination of variables in the prediction of strontium distribution coefficients for selected sediments

    USGS Publications Warehouse

    Pace, M.N.; Rosentreter, J.J.; Bartholomay, R.C.

    2001-01-01

    Idaho State University and the US Geological Survey, in cooperation with the US Department of Energy, conducted a study to determine and evaluate strontium distribution coefficients (Kds) of subsurface materials at the Idaho National Engineering and Environmental Laboratory (INEEL). The Kds were determined to aid in assessing the variability of strontium Kds and their effects on chemical transport of strontium-90 in the Snake River Plain aquifer system. Data from batch experiments done to determine strontium Kds of five sediment-infill samples and six standard reference material samples were analyzed by using multiple linear regression analysis and the stepwise variable-selection method in the statistical program, Statistical Product and Service Solutions, to derive an equation of variables that can be used to predict strontium Kds of sediment-infill samples. The sediment-infill samples were from basalt vesicles and fractures from a selected core at the INEEL; strontium Kds ranged from ???201 to 356 ml g-1. The standard material samples consisted of clay minerals and calcite. The statistical analyses of the batch-experiment results showed that the amount of strontium in the initial solution, the amount of manganese oxide in the sample material, and the amount of potassium in the initial solution are the most important variables in predicting strontium Kds of sediment-infill samples.

  11. Statistical physics studies of multilayer adsorption isotherm in food materials and pore size distribution

    NASA Astrophysics Data System (ADS)

    Aouaini, F.; Knani, S.; Ben Yahia, M.; Ben Lamine, A.

    2015-08-01

    Water sorption isotherms of foodstuffs are very important in different areas of food science engineering such as for design, modeling and optimization of many processes. The equilibrium moisture content is an important parameter in models used to predict changes in the moisture content of a product during storage. A formulation of multilayer model with two energy levels was based on statistical physics and theoretical considerations. Thanks to the grand canonical ensemble in statistical physics. Some physicochemical parameters related to the adsorption process were introduced in the analytical model expression. The data tabulated in literature of water adsorption at different temperatures on: chickpea seeds, lentil seeds, potato and on green peppers were described applying the most popular models applied in food science. We also extend the study to the newest proposed model. It is concluded that among studied models the proposed model seems to be the best for description of data in the whole range of relative humidity. By using our model, we were able to determine the thermodynamic functions. The measurement of desorption isotherms, in particular a gas over a solid porous, allows access to the distribution of pore size PSD.

  12. Use of a phenomenological chemical scale for the identification of high distribution coefficient impurities within the ITS-90

    NASA Astrophysics Data System (ADS)

    Lowe, D. H.

    2016-03-01

    The International Temperature Scale of 1990 standardises practical temperature measurement based on the reproducibility of the solidification phase transition temperature of highly pure metals. The effect of impurities can be the biggest block to establishing international equivalence of temperature metrology and so it is important to have knowledge of the distribution coefficients for all potential impurities. In particular impurities with a high distribution coefficient cause problems with applying corrections, and so it is helpful to identify which impurities are likely to be an issue. By plotting the published measured distribution coefficients of impurities in the metals used as references in the International Temperature Scale of 1990, as a function of a quantum mechanical based scale intended to provide separation of binary alloy crystal structure, an apparent resonance peak is found. This could allow a simple fit equation to be applied to determine whether a given impurity is likely to cause an error to any correction strategy.

  13. A method for estimating distributions of mass transfer rate coefficients with application to purging and batch experiments

    NASA Astrophysics Data System (ADS)

    Hollenbeck, K. J.; Harvey, C. F.; Haggerty, R.; Werth, C. J.

    1999-04-01

    Mass transfer between aquifer material and groundwater is often modeled as first-order rate-limited sorption or diffusive exchange between mobile zones and immobile zones with idealized geometries. Recent improvements in experimental techniques and advances in our understanding of pore-scale heterogeneity demonstrate that two (or even a few) rate coefficients are insufficient in many cases. Here, we investigate a piece-wise linear model for a continuous distribution of rate coefficients, that has several advantages over previously used `statistical' distribution models (with functional form from gamma or lognormal PDF's): (1) distributions of arbitrary, even bimodal, shapes can be represented; (2) linear estimation methods can be applied to determine the distribution from experimental data; (3) the uncertainty in the distribution can be determined for each of its sections; and (4) the relationship between the time scales of available data and those of estimatable mass transfer processes can be investigated. A statistical model refinement algorithm is presented that reduces the number of parameters (sections of the piece-wise linear model) to the admissible minimum. We show that purging experiments allow estimation of a wider zone of the rate distribution than do batch experiments, and hence will provide predictions that are accurate over a wider range of time scales. Finally, in an application to TCE gas-purging desorption data, the piece-wise linear rate-distribution model has a higher probability of being adequate than those using a gamma or lognormal distribution or a single rate coefficient.

  14. A European flash flood indicator based on a distributed runoff coefficient

    NASA Astrophysics Data System (ADS)

    Raynaud, Damien; Thielen, Jutta; Revilla-Romero, Beatriz; Netgeka, Victor

    2013-04-01

    Europe and more particularly the Mediterranean region are particularly exposed to flash flood hazard. They are usually triggered by a combination of intense precipitation and high runoff production. Recently, a purely rainfall based indicator that provides an early warning for flash floods several days in advance using probabilistic numerical weather prediction has been developed. This indicator, called the European Precipitation Index based on Climatology (EPIC) provides probabilistic forecasts and covers the European part of the Mediterranean 5 days in advance and with a good detection rate up to 3 days as part of the operational European Flood Awareness System (EFAS) [Alfieri 2011, Alfieri 2012]. It consists in summing up at each cell of a 1 x 1 km river network the forecasted rainfall data falling on the whole upstream area for durations of 6, 12 and 24 h and converting these values in return periods originating from a 20 years climatology of the indicator. Computations are performed for catchments with areas up to 5000 km² to focus on flash flood prone basins. The main weakness of EPIC is that it is only rainfall based and does not take into account any hydrological features such as slope, land use or initial soil moisture conditions which can have a significant impact on flash flood triggering. This study proposes an improvement of the EPIC indicator by introducing hydrologically relevant parameters. Making use of the hydrological model set up of EFAS, a soil moisture-runoff relationship is generated for each 5 x 5 km cell of the domain using an automated fitting procedure and the 22 years climatology of the hydrological model LISFLOOD. This relationship is then used to calculated the spatially distributed daily runoff coefficient from the initial soil moisture conditions which are provided on a daily basis by the flood forecasts of EFAS. Downscaling the daily runoff coefficient to the 1 x 1 km river network the different rainfall contributions within a sub

  15. Measurements of Pressure Distributions and Force Coefficients in a Squeeze Film Damper. Part 1: Fully Open Ended Configuration

    NASA Technical Reports Server (NTRS)

    Jung, S. Y.; Sanandres, Luis A.; Vance, J. M.

    1991-01-01

    Measurements of pressure distributions and force coefficients were carried out in two types of squeeze film dampers, executing a circular centered orbit, an open-ended configuration, and a partially sealed one, in order to investigate the effect of fluid inertia and cavitation on pressure distributions and force coefficients. Dynamic pressure measurements were carried out for two orbit radii, epsilon 0.5 and 0.8. It was found that the partially sealed configuration was less influenced by fluid inertia than the open ended configuration.

  16. Site Distribution and Aliasing Effects in the Inversion for Load Coefficients and Geocenter Motion from GPS Data

    NASA Technical Reports Server (NTRS)

    Wu, Xiaoping; Argus, Donald F.; Heflin, Michael B.; Ivins, Erik R.; Webb, Frank H.

    2002-01-01

    Precise GPS measurements of elastic relative site displacements due to surface mass loading offer important constraints on global surface mass transport. We investigate effects of site distribution and aliasing by higher-degree (n greater than or equal 2) loading terms on inversion of GPS data for n = 1 load coefficients and geocenter motion. Covariance and simulation analyses are conducted to assess the sensitivity of the inversion to aliasing and mismodeling errors and possible uncertainties in the n = 1 load coefficient determination. We found that the use of center-of-figure approximation in the inverse formulation could cause 10- 15% errors in the inverted load coefficients. n = 1 load estimates may be contaminated significantly by unknown higher-degree terms, depending on the load scenario and the GPS site distribution. The uncertainty in n = 1 zonal load estimate is at the level of 80 - 95% for two load scenarios.

  17. Robustness of the Distribution Theory of the Product Moment Correlation Coefficient.

    ERIC Educational Resources Information Center

    Kraemer, Helena Chmura

    1980-01-01

    The robustness of hypothesis tests for the correlation coefficient under varying conditions is discussed. The effects of violations of the assumptions of linearity, homoscedasticity, and kurtosis are examined. (JKS)

  18. Complexation of arsenite with dissolved organic matter: conditional distribution coefficients and apparent stability constants.

    PubMed

    Liu, Guangliang; Cai, Yong

    2010-11-01

    The complexation of arsenic (As) with dissolved organic matter (DOM), although playing an important role in regulating As mobility and transformation, is poorly characterized, as evidenced by scarce reporting of fundamental parameters of As-DOM complexes. The complexation of arsenite (AsIII) with Aldrich humic acid (HA) at different pHs was characterized using a recently developed analytical technique to measure both free and DOM-bound As. Conditional distribution coefficient (KD), describing capacity of DOM in binding AsIII from the mass perspective, and apparent stability constant (Ks), describing stability of resulting AsIII-DOM complexes, were calculated to characterize AsIII-DOM complexation. LogKD of AsIII ranged from 3.7 to 2.2 (decreasing with increase of As/DOM ratio) at pH 5.2, from 3.6 to 2.6 at pH 7, and from 4.3 to 3.2 at pH=9.3, respectively. Two-site ligand binding models can capture the heterogeneity of binding sites and be used to calculate Ks by classifying the binding sites into strong (S1) and weak (S2) groups. LogKs for S1 sites are 7.0, 6.5, and 5.9 for pH 5.2, 7, and 9.3, respectively, which are approximately 1-2 orders of magnitude higher than for weak S2 sites. The results suggest that AsIII complexation with DOM increases with pH, as evidenced by significant spikes in concentrations of DOM-bound AsIII and in KD values at pH 9.3. In contrary to KD, logKs decreased with pH, in particular for S1 sites, probably due to the presence of negatively charged H2AsO3- and the involvement of metal-bridged AsIII-DOM complexation at pH 9.3.

  19. Re-analysis of narcotic critical body residue data using the equilibrium distribution concept and refined partition coefficients.

    PubMed

    Endo, Satoshi

    2016-08-10

    Narcosis occurs as a result of the accumulation of chemicals in the phospholipid membrane. The toxic threshold concentration in the membrane is thought to be relatively constant across different chemicals and species. Hence, estimating chemical concentrations in the membrane is expected to reduce the variability of narcotic critical body residue (CBR) data. In this study, a high quality CBR dataset for three aquatic species reported recently in the literature was evaluated with the internal equilibrium distribution concept. The raw wet-weight-based CBR values were converted to membrane-weight-based CBR values by assuming that the chemical is distributed in storage lipids, membranes, proteins, and water according to the respective equilibrium partition coefficients. Several sets of partition coefficients were compared for this analysis. The results were consistent with the notion that the use of a structural protein instead of serum albumin as a surrogate for the body protein fraction could reduce the variability of CBRs. Partition coefficients predicted by polyparameter linear free energy relationships (PP-LFERs) reduced the variability of CBRs as much as or even more than experimental partition coefficients did. It is suggested that CBR data for chemicals with larger structural diversity and biological species with more distinct compositions are needed to evaluate further the equilibrium distribution concept and the constant membrane threshold hypothesis.

  20. Ionization constants by curve fitting: determination of partition and distribution coefficients of acids and bases and their ions.

    PubMed

    Clarke, F H; Cahoon, N M

    1987-08-01

    A convenient procedure has been developed for the determination of partition and distribution coefficients. The method involves the potentiometric titration of the compound, first in water and then in a rapidly stirred mixture of water and octanol. An automatic titrator is used, and the data is collected and analyzed by curve fitting on a microcomputer with 64 K of memory. The method is rapid and accurate for compounds with pKa values between 4 and 10. Partition coefficients can be measured for monoprotic and diprotic acids and bases. The partition coefficients of the neutral compound and its ion(s) can be determined by varying the ratio of octanol to water. Distribution coefficients calculated over a wide range of pH values are presented graphically as "distribution profiles". It is shown that subtraction of the titration curve of solvent alone from that of the compound in the solvent offers advantages for pKa determination by curve fitting for compounds of low aqueous solubility.

  1. Competitive adsorption of heavy metals onto sesame straw biochar in aqueous solutions.

    PubMed

    Park, Jong-Hwan; Ok, Yong Sik; Kim, Seong-Heon; Cho, Ju-Sik; Heo, Jong-Soo; Delaune, Ronald D; Seo, Dong-Cheol

    2016-01-01

    Objective of this research was to evaluate adsorption of heavy metals in mono and multimetal forms onto sesame straw biochar (SSB). Competitive sorption of metals by SSB has never been reported previously. The maximum adsorption capacities (mgg(-1)) of metals by SSB were in the order of Pb (102)≫Cd (86)≫Cr (65)>Cu (55)≫Zn (34) in the monometal adsorption isotherm and Pb (88)≫Cu (40)≫Cr (21)>Zn (7)⩾Cd (5) in the multimetal adsorption isotherm. Based on data obtained from the distribution coefficients, Freundlich and Langmuir adsorption models, and three-dimensional simulation, multimetal adsorption behaviors differed from monometal adsorption due to competition. Especially, during multimetal adsorption, Cd was easily exchanged and substituted by other metals. Further competitive adsorption studies are necessary in order to accurately estimate the heavy metal adsorption capacity of biochar in natural environments.

  2. Constrained dipole oscillator strength distributions, sum rules, and dispersion coefficients for Br2 and BrCN

    NASA Astrophysics Data System (ADS)

    Kumar, Ashok; Thakkar, Ajit J.

    2017-03-01

    Dipole oscillator strength distributions for Br2 and BrCN are constructed from photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule, the high-energy behavior of the dipole-oscillator-strength density and molar refractivity data when available. The distributions are used to predict dipole sum rules S (k) , mean excitation energies I (k) , and van der Waals C6 coefficients. Coupled-cluster calculations of the static dipole polarizabilities of Br2 and BrCN are reported for comparison with the values of S (- 2) extracted from the distributions.

  3. Vertical distribution of near-ground aerosol backscattering coefficient measured by a CCD side-scattering lidar

    NASA Astrophysics Data System (ADS)

    Tao, Zongming; Liu, Dong; Ma, Xiaomin; Shi, Bo; Shan, Huihui; Zhao, Ming; Xie, Chenbo; Wang, Yingjian

    2015-09-01

    The near-ground aerosols have the most impact on the human beings. Its fine spatial and temporal distribution, with which the environmental and meteorological departments concern themselves most, has not been elaborated very well due to the unavailable measurement tools. We present the continuous observations of the vertical profile of near-ground aerosol backscattering coefficients by employing our self-developed side-scattering lidar system based on charge-coupled device camera. During the experimental period from April 2013 to August 2014, four catalogs of aerosol backscattering coefficient profiles are found in the near ground. The continuous measurement is revealed by the contour plots measured during the whole night. These experimental results indicate that the aerosol backscattering coefficients in near ground are inhomogeneous and vary with altitude and time, which are very useful for the model researchers to study the regional air pollution and its climate impact.

  4. Heat transfer coefficient distribution over the inconel plate cooled from high temperature by the array of water jets

    NASA Astrophysics Data System (ADS)

    Malinowski, Z.; Telejko, T.; Cebo-Rudnicka, A.; Szajding, A.; Rywotycki, M.; Hadała, B.

    2016-09-01

    The industrial rolling mills are equipped with systems for controlled water cooling of hot steel products. A cooling rate affects the final mechanical properties of steel which are strongly dependent on microstructure evolution processes. In case of water jets cooling the heat transfer boundary condition can be defined by the heat transfer coefficient. In the present study one and three dimensional heat conduction models have been employed in the inverse solution to heat transfer coefficient. The inconel plate has been heated to about 900oC and then cooled by one, two and six water jets. The plate temperature has been measured by 30 thermocouples. The heat transfer coefficient distributions at plate surface have been determined in time of cooling.

  5. Coupling coefficient calculation for GaSb-based quantum well distributed feedback lasers with laterally coupled gratings

    NASA Astrophysics Data System (ADS)

    Wang, Y. B.; Xu, Y.; Zhang, Y.; Song, G. F.; Chen, L. H.

    2012-12-01

    We calculated the coupling coefficient of different types of laterally coupled distributed feedback (LC-DFB) structures with coupled-wave theory and the two-dimensional semivectorial finite difference method. Effects neglected in previous studies such as other partial waves, the ohmic contact and metal contact layers are taken into account in this calculation. The LC-DFB structure with metal gratings is especially studied due to its advantage over index-coupled structures. The dependence of coupling coefficient on structure parameters is theoretically calculated such as grating order, ridge width, thickness of the residual cladding layer, grating depth and lateral proximity of gratings to the ridge waveguide. A complex-coupled GaSb-based 2 µm LC-DFB structure is optimized to achieve a high coupling coefficient of 14.5 cm-1.

  6. Plutonium partitioning in three-phase systems with water, colloidal particles, and granites: new insights into distribution coefficients.

    PubMed

    Xie, Jinchuan; Lin, Jianfeng; Zhou, Xiaohua; Li, Mei; Zhou, Guoqing

    2014-03-01

    The traditional sorption experiments commonly treated the colloid-associated species of low-solubility contaminants as immobile species resulted from the centrifugation or ultrafiltration, and then solid/liquid distribution coefficients (Ks/d) were determined. This may lead to significantly underestimated mobility of the actinides in subsurface environments. Accordingly, we defined a new distribution coefficient (Ks/d+c) to more adequately describe the mobile characteristics of colloidal species. The results show that under alkaline aqueous conditions the traditional Ks/d was 2-3 orders of magnitude larger than the Ks/d+c involving the colloidal species of (239)Pu. The colloid/liquid distribution coefficients Kc/d≫0 (∼10(6)mL/g) revealed strong competition of the colloidal granite particles with the granite grains for Pu. The distribution percentages of Pu in the three-phase systems, depending on various conditions such as particle concentrations, Na(+) concentrations, pH and time, were determined. Moreover, we developed the thermodynamic and kinetic complexation models to explore the interaction of Pu with the particle surfaces.

  7. Secondary flow and heat transfer coefficient distributions in the developing flow region of ribbed turbine blade cooling passages

    NASA Astrophysics Data System (ADS)

    Forsyth, Peter; McGilvray, Matthew; Gillespie, David R. H.

    2017-01-01

    This paper reports an experimental and numerical study of the development and coupling of aerodynamic flows and heat transfer within a model ribbed internal cooling passage to provide insight into the development of secondary flows. Static instrumentation was installed at the end of a long smooth passage and used to measure local flow features in a series of experiments where ribs were incrementally added upstream. This improves test turnaround time and allows higher-resolution heat transfer coefficient distributions to be captured, using a hybrid transient liquid crystal technique. A composite heat transfer coefficient distribution for a 12-rib-pitch passage is reported: notably the behaviour is dominated by the development of the secondary flow in the passage throughout. Both the aerodynamic and heat transfer test data were compared to numerical simulations developed using a commercial computational fluid dynamics solver. By conducting a number of simulations it was possible to interrogate the validity of the underlying assumptions of the experimental strategy; their validity is discussed. The results capture the developing size and strength of the vortical structures in secondary flow. The local flow field was shown to be strongly coupled to the enhancement of heat transfer coefficient. Comparison of the experimental and numerical data generally shows excellent agreement in the level of heat transfer coefficient predicted, though the numerical simulations fail to capture some local enhancement on both the ribbed and smooth surfaces. Where this was the case, the coupled flow and heat transfer measurements were able to identify missing velocity field characteristics.

  8. Pressure distribution and aerodynamic coefficients associated with heat addition to supersonic air stream adjacent to two-dimensional supersonic wing

    NASA Technical Reports Server (NTRS)

    Pinkel, I Irving; Serafini, John S; Gregg, John L

    1952-01-01

    The modifications in the pressure distributions and the aerodynamic coefficients associated with additions of heat to the two-dimensional supersonic in viscid flow field adjacetnt to the lower surface of of a 5-percent-thickness symmetrical circular-arc wing are presented in this report. The pressure distributions are obtained by the use of graphical method which gives the two-dimensional supersonic inviscid flow field obtained with moderate heat addition. The variation is given of the lift-drag ratio and of the aerodynamic coefficients of lift, drag, and moment with free stream Mach number, angle of attack, and parameters defining extent and amount of heat addition. The six graphical solutions used in this study included Mach numbers of 3.0 and 5.0 and angles of attack of 0 degrees and 2 degrees.

  9. Ground-level spectral distribution of solar direct-normal irradiance and marine aerosol attenuation coefficients at Reunion Island

    SciTech Connect

    Vaxelaire, P.; Leveau, J.; Baldy, S. ); Menguy, G. )

    1991-01-01

    The ground-level spectral distribution of direct solar irradiance at Reunion Island was measured for six bands covering the spectrum of solar radiation. The measurements, distributed over one year, were made under clear sky conditions with a pyrheliometer (Eppley, NIP) and six large pass-band flat filters. Good stability of spectral irradiances as a function of solar height allows us to propose approximate relationships which significantly characterize the irradiance into each spectral band. Measurements at Reunion vary significantly from data obtained with the same apparatus in a northern hemisphere continental area (Lyon). The determination of aerosol attenuation coefficients, for different spectral bands, allows the establish of a mean curve, for these coefficients as a function of wavelength, characteristic for marine aerosols.

  10. Simultaneous reconstruction of emission activity and attenuation coefficient distribution from TOF data, acquired with external transmission source.

    PubMed

    Panin, V Y; Aykac, M; Casey, M E

    2013-06-07

    The simultaneous PET data reconstruction of emission activity and attenuation coefficient distribution is presented, where the attenuation image is constrained by exploiting an external transmission source. Data are acquired in time-of-flight (TOF) mode, allowing in principle for separation of emission and transmission data. Nevertheless, here all data are reconstructed at once, eliminating the need to trace the position of the transmission source in sinogram space. Contamination of emission data by the transmission source and vice versa is naturally modeled. Attenuated emission activity data also provide additional information about object attenuation coefficient values. The algorithm alternates between attenuation and emission activity image updates. We also proposed a method of estimation of spatial scatter distribution from the transmission source by incorporating knowledge about the expected range of attenuation map values. The reconstruction of experimental data from the Siemens mCT scanner suggests that simultaneous reconstruction improves attenuation map image quality, as compared to when data are separated. In the presented example, the attenuation map image noise was reduced and non-uniformity artifacts that occurred due to scatter estimation were suppressed. On the other hand, the use of transmission data stabilizes attenuation coefficient distribution reconstruction from TOF emission data alone. The example of improving emission images by refining a CT-based patient attenuation map is presented, revealing potential benefits of simultaneous CT and PET data reconstruction.

  11. A Performance Comparison on the Probability Plot Correlation Coefficient Test using Several Plotting Positions for GEV Distribution.

    NASA Astrophysics Data System (ADS)

    Ahn, Hyunjun; Jung, Younghun; Om, Ju-Seong; Heo, Jun-Haeng

    2014-05-01

    It is very important to select the probability distribution in Statistical hydrology. Goodness of fit test is a statistical method that selects an appropriate probability model for a given data. The probability plot correlation coefficient (PPCC) test as one of the goodness of fit tests was originally developed for normal distribution. Since then, this test has been widely applied to other probability models. The PPCC test is known as one of the best goodness of fit test because it shows higher rejection powers among them. In this study, we focus on the PPCC tests for the GEV distribution which is widely used in the world. For the GEV model, several plotting position formulas are suggested. However, the PPCC statistics are derived only for the plotting position formulas (Goel and De, In-na and Nguyen, and Kim et al.) in which the skewness coefficient (or shape parameter) are included. And then the regression equations are derived as a function of the shape parameter and sample size for a given significance level. In addition, the rejection powers of these formulas are compared using Monte-Carlo simulation. Keywords: Goodness-of-fit test, Probability plot correlation coefficient test, Plotting position, Monte-Carlo Simulation ACKNOWLEDGEMENTS This research was supported by a grant 'Establishing Active Disaster Management System of Flood Control Structures by using 3D BIM Technique' [NEMA-12-NH-57] from the Natural Hazard Mitigation Research Group, National Emergency Management Agency of Korea.

  12. UNDERSTANDING VARIATION IN PARTITION COEFFICIENT KD, VALUES, VOLUME III: AMERICIUM, ARSENIC, CURIUM, IODINE, NEPTUNIUM, RADIUM, AND TECHNETIUM

    EPA Science Inventory

    This report describes the conceptualization, measurement, and use of the partition (or distribution) coefficient, Kd, parameter, and the geochemical aqueous solution and sorbent properties that are most important in controlling adsorption/retardation behavior of selected contamin...

  13. Comparing the Pearson and Spearman correlation coefficients across distributions and sample sizes: A tutorial using simulations and empirical data.

    PubMed

    de Winter, Joost C F; Gosling, Samuel D; Potter, Jeff

    2016-09-01

    The Pearson product–moment correlation coefficient (rp) and the Spearman rank correlation coefficient (rs) are widely used in psychological research. We compare rp and rs on 3 criteria: variability, bias with respect to the population value, and robustness to an outlier. Using simulations across low (N = 5) to high (N = 1,000) sample sizes we show that, for normally distributed variables, rp and rs have similar expected values but rs is more variable, especially when the correlation is strong. However, when the variables have high kurtosis, rp is more variable than rs. Next, we conducted a sampling study of a psychometric dataset featuring symmetrically distributed data with light tails, and of 2 Likert-type survey datasets, 1 with light-tailed and the other with heavy-tailed distributions. Consistent with the simulations, rp had lower variability than rs in the psychometric dataset. In the survey datasets with heavy-tailed variables in particular, rs had lower variability than rp, and often corresponded more accurately to the population Pearson correlation coefficient (Rp) than rp did. The simulations and the sampling studies showed that variability in terms of standard deviations can be reduced by about 20% by choosing rs instead of rp. In comparison, increasing the sample size by a factor of 2 results in a 41% reduction of the standard deviations of rs and rp. In conclusion, rp is suitable for light-tailed distributions, whereas rs is preferable when variables feature heavy-tailed distributions or when outliers are present, as is often the case in psychological research.

  14. Adsorption of cellulase on cellulose: effect of physicochemical properties of cellulose on adsorption and rate of hydrolysis

    SciTech Connect

    Lee, S.B.; Shin, H.S.; Ryu, D.D.Y.

    1982-11-01

    In the cellulase-cellulose reaction system, the adsorption of cellulase on the solid cellulose substrate was found to be one of the important parameters that govern the enzymatic hydrolysis rate of cellulose. The adsorption of cellulase usually parallels the rate of hydrolysis of cellulose. The affinity for cellulase varies depending on the structural properties of cellulose. Adsorption parameters such as the half-saturation constant, the maximum adsorption constant, and the distribution coefficient for both the cellulase and cellulose have been experimentally determined for several substrates. These adsorption parameters vary with the source of cellulose and the pretreatment methods and are correlated with the crystallinity and the specific surface area of cellulose substrates. The changing pattern of adsorption profile of cellulase during the hydrolysis reaction has also been elucidated. For practical utilization of cellulosic materials, the cellulose structural properties and their effects on cellulase adsorption, and the rate of hydrolysis must be taken into consideration. (Refs. 24).

  15. A comparison of experimental and theoretical results for leakage, pressure distribution, and rotordynamic coefficients for annular gas seals

    NASA Technical Reports Server (NTRS)

    Nicks, C. O.; Childs, D. W.

    1984-01-01

    The importance of seal behavior in rotordynamics is discussed and current annular seal theory is reviewed. A Nelson's analytical-computational method for determining rotordynamic coefficients for this type of compressible-flow seal is outlined. Various means for the experimental identification of the dynamic coefficients are given, and the method employed at the Texas A and M University (TAMU) test facility is explained. The TAMU test apparatus is described, and the test procedures are discussed. Experimental results, including leakage, entrance-loss coefficients, pressure distributions, and rotordynamic coefficients for a smooth and a honeycomb constant-clearance seal are presented and compared to theoretical results from Nelson's analysis. The results for both seals show little sensitivity to the running speed over the test range. Agreement between test results and theory for leakage through the seal is satisfactory. Test results for direct stiffness show a greater sensitivity to fluid pre-rotation than predicted. Results also indicate that the deliberately roughened surface of the honeycomb seal provides improved stability versus the smooth seal.

  16. Computation of spanwise distribution of circulation and lift coefficient for flapped wings of arbitrary planform

    NASA Technical Reports Server (NTRS)

    Razak, K.

    1980-01-01

    The question of the effect of distribution and magnitude of spanwise circulation and shed vorticity from an airplane wing on the distribution pattern of agricultural products distributed from an airplane was studied. The first step in an analysis of this question is the determination of the actual distribution of lift along an airplane wing, from which the pattern of shed vorticity can be determined. A procedure is developed to calculate the span loading for flapped and unflapped wings of arbitrary aspect ratio and taper ratio. The procedure was programmed on a small programmable calculator, the Hewlett Packard HP-97, and also was programmed in BASIC language. They could be used to explore the variations in span loading that can be secured by variable flap deflections or the effect of flying at varying air speeds at different airplane gross weights. Either an absolute evaluation of span loading can be secured or comparative span loading can be evaluated to determine their effect on swath width and swath distribution pattern. The programs are intended to assist the user in evaluating the effect of a given spanload distribution.

  17. Characteristics of aerosol size distribution and vertical backscattering coefficient profile during 2014 APEC in Beijing

    NASA Astrophysics Data System (ADS)

    Zhang, Jiaoshi; Chen, Zhenyi; Lu, Yihuai; Gui, Huaqiao; Liu, Jianguo; Liu, Wenqing; Wang, Jie; Yu, Tongzhu; Cheng, Yin; Chen, Yong; Ge, Baozhu; Fan, Yu; Luo, Xisheng

    2017-01-01

    During the 2014 Asia-Pacific Economic Cooperation (APEC) conference period, Beijing's air quality was greatly improved as a result of a series of tough emission control measures being implemented in Beijing and its surrounding provinces. However, a moderate haze occurred during the period of 4-5 November. In order to evaluate the emission control measures and study the formation mechanism of the haze, a comprehensive field observation based on a supersite and a lidar network was carried out from 25 October 2014 to 20 January 2015. By investigating the variations in aerosol number concentration and mean backscattering coefficient before, during and after the APEC period, it was found that number concentration of accumulation mode and coarse mode particles experienced the most significant decrease by 47% and 68%, and mean backscattering coefficient below 1 km decreased by 34% during the APEC period. Being characterized as "rapidly accumulating and rapidly dispersing", the moderate haze occurred during the APEC period was probably initiated by a wind direction change to south and an increase of wind speed to 4 m/s. Sulfur dioxide involved plume nucleation without growth in size as well as a burst of particles ranging between 100 and 300 nm were observed simultaneously during the haze episode. The elevation of sulfur dioxide concentration and particle number concentration was highly correlated with the southerly wind, signifying the contribution of regional transport. It was observed by the lidar network that the aerosol backscattering coefficient increased in sequence among three sites along the southwest pathway, suggesting that aerosols might be transported from the southwest to the northeast of Beijing with a speed of approximately 17 km/h, which agreed with the movement of air masses modeled by Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT). The dual-wavelength lidar (355 and 532 nm) observation suggested that transportation of fine particles

  18. Methods for Estimating Adsorbed Uranium(VI) and Distribution Coefficients of Contaminated Sediments

    USGS Publications Warehouse

    Kohler, M.; Curtis, G.P.; Meece, D.E.; Davis, J.A.

    2004-01-01

    Assessing the quantity of U(VI) that participates in sorption/desorption processes in a contaminated aquifer is an important task when investigating U migration behavior. U-contaminated aquifer sediments were obtained from 16 different locations at a former U mill tailings site at Naturita, CO (U.S.A.) and were extracted with an artificial groundwater, a high pH sodium bicarbonate solution, hydroxylamine hydrochloride solution, and concentrated nitric acid. With an isotopic exchange method, both a KD value for the specific experimental conditions as well as the total exchangeable mass of U(VI) was determined. Except for one sample, KD values determined by isotopic exchange with U-contaminated sediments that were in equilibrium with atmospheric CO2 agreed within a factor of 2 with KD values predicted from a nonelectrostatic surface complexation model (NEM) developed from U(VI) adsorption experiments with uncontaminated sediments. The labile fraction of U(VI) and U extracted by the bicarbonate solution were highly correlated (r2 = 0.997), with a slope of 0.96 ?? 0.01. The proximity of the slope to one suggests that both methods likely access the same reservoir of U(VI) associated with the sediments. The results indicate that the bicarbonate extraction method is useful for estimating the mass of labile U(VI) in sediments that do not contain U(IV). In-situ KD values calculated from the measured labile U(VI) and the dissolved U(VI) in the Naturita alluvial aquifer agreed within a factor of 3 with in-situ K D values predicted with the NEM and groundwater chemistry at each well.

  19. Methods for estimating adsorbed uranium(VI) and distribution coefficients of contaminated sediments.

    PubMed

    Kohler, Matthias; Curtis, Gary P; Meece, David E; Davis, James A

    2004-01-01

    Assessing the quantity of U(VI) that participates in sorption/desorption processes in a contaminated aquifer is an important task when investigating U migration behavior. U-contaminated aquifer sediments were obtained from 16 different locations at a former U mill tailings site at Naturita, CO (U.S.A.) and were extracted with an artificial groundwater, a high pH sodium bicarbonate solution, hydroxylamine hydrochloride solution, and concentrated nitric acid. With an isotopic exchange method, both a KD value for the specific experimental conditions as well as the total exchangeable mass of U(VI) was determined. Except for one sample, KD values determined by isotopic exchange with U-contaminated sediments that were in equilibrium with atmospheric CO2 agreed within a factor of 2 with KD values predicted from a nonelectrostatic surface complexation model (NEM) developed from U(VI) adsorption experiments with uncontaminated sediments. The labile fraction of U(VI) and U extracted by the bicarbonate solution were highly correlated (r2 = 0.997), with a slope of 0.96 +/- 0.01. The proximity of the slope to one suggests that both methods likely access the same reservoir of U(VI) associated with the sediments. The results indicate that the bicarbonate extraction method is useful for estimating the mass of labile U(VI) in sediments that do not contain U(IV). In-situ KD values calculated from the measured labile U(VI) and the dissolved U(VI) in the Naturita alluvial aquifer agreed within a factor of 3 with in-situ KD values predicted with the NEM and groundwater chemistry at each well.

  20. Pore Scale Heterogeneity in the Mineral Distribution, Surface Area and Adsorption in Porous Rocks

    NASA Astrophysics Data System (ADS)

    Lai, P. E. P.; Krevor, S. C.

    2014-12-01

    The impact of heterogeneity in chemical transport and reaction is not understood in continuum (Darcy/Fickian) models of reactive transport. This is manifested in well-known problems such as scale dependent dispersion and discrepancies in reaction rate observations made at laboratory and field scales [1]. Additionally, this is a source of uncertainty for carbon dioxide injection, which produces a reactive fluid-rock system particularly in carbonate rock reservoirs. A potential cause is the inability of the continuum approach to incorporate the impact of heterogeneity in pore-scale reaction rates. This results in part from pore-scale heterogeneities in surface area of reactive minerals [2, 3]. We use x-ray micro tomography to describe the non-normal 3-dimensional distribution of reactive surface area within a porous medium according to distinct mineral groups. Using in-house image processing techniques, thin sections, nitrogen BET surface area, backscattered electron imaging and energy dispersive spectroscopy, we compare the surface area of each mineral phase to those obtained from x-ray CT imagery. In all samples, there is little correlation between the reactive surface area fraction and the volumetric fraction of a mineral in a bulk rock. Berea sandstone was far less heterogeneous and has a characteristic pore size at which a surface area distribution may be used to quantify heterogeneity. In carbonates, heterogeneity is more complex and surface area must be characterized at multiple length scales for an accurate description of reactive transport. We combine the mineral specific surface area characterisation to dynamic tomography, imaging the flow of water and solutes, to observe flow dependent and mineral specific adsorption. The observations may contribute to the incorporation of experimentally based statistical descriptions of pore scale heterogeneity in reactive transport into upscaled models, moving it closer to predictive capabilities for field scale

  1. Unified method for the total pore volume and pore size distribution of hierarchical zeolites from argon adsorption and mercury intrusion.

    PubMed

    Kenvin, Jeffrey; Jagiello, Jacek; Mitchell, Sharon; Pérez-Ramírez, Javier

    2015-02-03

    A generalized approach to determine the complete distribution of macropores, mesopores, and micropores from argon adsorption and mercury porosimetry is developed and validated for advanced zeolite catalysts with hierarchically structured pore systems in powder and shaped forms. Rather than using a fragmented approach of simple overlays from individual techniques, a unified approach that utilizes a kernel constructed from model isotherms and model intrusion curves is used to calculate the complete pore size distribution and the total pore volume of the material. An added benefit of a single full-range pore size distribution is that the cumulative pore area and the area distribution are also obtained without the need for additional modeling. The resulting complete pore size distribution and the kernel accurately model both the adsorption isotherm and the mercury porosimetry. By bridging the data analysis of two primary characterization tools, this methodology fills an existing gap in the library of familiar methods for porosity assessment in the design of materials with multilevel porosity for novel technological applications.

  2. The influence of an interface electric field on the distribution coefficient of chromium in LiNbO 3

    NASA Astrophysics Data System (ADS)

    Uda, Satoshi; Tiller, William A.

    1992-06-01

    The effective solute partitioning of chromium was investigated on single crystals of LiNbO 3 grown by the laser-heated pedestal growth (LHPG) technique. Electric field effects at the interface influence this solute partitioning, leading to an electric field-dependent effective solute distribution coefficient, kE. The LHPG technique made it possible to explore these field effects by controllably changing the growth velocity ( V) and the temperature gradient ( GS, GL) near the interface over a wide range. The electric field generated via the temperature gradient is associated with the thermoelectric power while an additional electric field is growth rate associated via a charge separation effect. By applying the Burton-Prim-Slichter (BPS) theory to our experimental data, we found the phase diagram solute partition coefficient to be k0 ≈ 3.65, while the field-influenced solute partition coefficient ( V = 0) was k' EO ≈ 8.17 at GL ≈ 11500°C/cm. It is theoretically shown that the same considerations can be applied to all ionic partitioning at a solid-liquid interface.

  3. Competitive adsorption of As(III), As(V), Sb(III) and Sb(V) onto ferrihydrite in multi-component systems: Implications for mobility and distribution.

    PubMed

    Qi, Pengfei; Pichler, Thomas

    2017-05-15

    The simultaneous adsorption behavior and competitive interactions between As(III), As(V), Sb(III) and Sb(V) by ferrihydrite were evaluated in multi-component (binary, ternary, quaternary) systems. In binary systems, Sb(III) had a stronger inhibitory influence on As(III) adsorption than Sb(V) did, and As(V) had a stronger inhibitory effect on Sb(V) adsorption than As(III) did. In ternary systems, NO3(-), PO4(3-) and SO4(2-) did not compete with the adsorption of As(III) and Sb(III). NO3(-) and SO4(2-) also had no distinct effect on the adsorption of As(V) and Sb(V), while PO4(3-) competed with As(V) and Sb(V) for surface sites. In quaternary systems, the simultaneous adsorption behavior of the four redox species was pH dependent. Sb(III) always showed the strongest adsorption affinity regardless of pH. At pH 3.5 As(III) showed the lowest affinity could be due to the presence and negative effect of Sb(III) and As(V). The Freundlich model provided a good fit for the simultaneous adsorption data under quaternary conditions. The study of competitive/simultaneous adsorption of the four possible redox species onto ferrihydrite contributed to a better understanding of their distribution, mobility and fate in the environment.

  4. Gas-phase ozonolysis of β-ocimene: Temperature dependent rate coefficients and product distribution

    NASA Astrophysics Data System (ADS)

    Gaona-Colmán, Elizabeth; Blanco, María B.; Barnes, Ian; Teruel, Mariano A.

    2016-12-01

    Rate coefficients for the reaction of β-ocimene with O3 molecules have been determined over the temperature range 288-311 K at 750 Torr total pressure of nitrogen using the relative rate technique. The investigations were performed in a large volume reaction vessel using long-path in-situ Fourier transformed infrared (FTIR) spectroscopy to monitor the reactants and products. A value of k(β-ocimene + O3) = (3.74 ± 0.92) × 10-16 cm3 molecule-1 s-1 has been obtained for the reaction at 298 K. The temperature dependence of the reaction is best described by the Arrhenius expression k = (1.94 ± 0.02) × 10-14 exp [(-1181 ± 51)/T] cm3 molecule-1 s-1. In addition, a product study has been carried out at 298 K in 750 Torr of synthetic air and the following products with yields in molar % were observed: formaldehyde (36 ± 2), acetone (15 ± 1), methylglyoxal (9.5 ± 0.4) and hydroxyacetone (19 ± 1). The formation of formaldehyde can be explained by the addition of O3 to the C1sbnd C2 double bond of the β-ocimene. Addition of O3 to the C6sbnd C7 double bond leads to the formation of acetone and the CH3C·(OO·)CH3 biradical, which can through isomerization/stabilization form methylglyoxal (hydroperoxide channel) and hydroxyacetone. The formed products will contribute to the formation of PAN and derivatives in polluted environments and also the oxidation capacity of the atmosphere.

  5. Ozone: Unresolved discrepancies for dipole oscillator strength distributions, dipole sums, and van der Waals coefficients

    NASA Astrophysics Data System (ADS)

    Kumar, Ashok; Thakkar, Ajit J.

    2011-08-01

    Dipole oscillator strength distributions (DOSDs) for ozone are constructed from experimental photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule, the high-energy behavior of the dipole-oscillator-strength density, and molar refractivity data. A lack of photoabsorption data in the intermediate energy region from 24 to 524 eV necessitates the use of a mixture rule in that region. For this purpose, a DOSD for O2 is constructed first. The dipole properties for O2 are essentially the same as those obtained in earlier work even though most of the input data is from more recent experiments. A discrepancy is found between the refractivity data and photoabsorption data in the 10-20.6 eV range for ozone. A reliable ozone DOSD of the sort obtained for many other species remains out of reach. However, it is suggested that the true dipole properties of ozone lie between those predicted by two distributions that we present.

  6. Factors governing adsorption and distribution of copper in Samut Prakarn coastal sediment, Thailand.

    PubMed

    Ratasuk, Phanit; Parkpian, Preeda; Jugsujinda, Aroon; DeLaune, R D

    2003-09-01

    The Chao Phraya River (near Bangkok) discharges into Gulf of Thailand. Sediment in near shore areas of the gulf contained elevated Cu levels as a result of industry and urban inputs into the region. Adsorption and fractionation studies were conducted for determining availability and retention of Cu in the sediment. Adsorption studies showed that the coastal sediment has a very high capacity to adsorb Cu (in a range of 1500-4000 microg g(-1)). The high organic matter content and clay content of the sediment contributed significantly to the binding of Cu. Increased salinity levels up to 50 ppt had no effect on the adsorption of Cu by the sediment. The results from Cu partitioning and adsorption study further indicate that Cu in sediment in this coastal region is not likely to be easily released into the water phase where the Cu could be toxic to aquatic organisms. Result shows over the short term current inputs of Cu in Samut Prakarn Coastal region will be rapidly adsorbed by the sediment with little return into water column.

  7. Spatial Variability of Strontium Distribution Coefficients and Their Correlation With Hydraulic Conductivity in the Canadian Forces Base Borden Aquifer

    NASA Astrophysics Data System (ADS)

    Robin, M. J. L.; Sudicky, E. A.; Gillham, R. W.; Kachanoski, R. G.

    1991-10-01

    Distribution coefficients (Kd), defined as the ratio of the concentration of solute associated with the solids to the concentration in solution, are widely used in the prediction of reactive solute transport. With the advent of stochastic approaches to describe solute transport, there is a need to examine the spatial distribution of Kd, and its correlation with the hydraulic conductivity (K). Distribution coefficients were measured in triplicates for strontium on 1279 subsamples of cores from Canadian Forces Base Borden for which K measurements were available. The Kd values ranged from 4.4 to 29.8 mL/g, with a mean of 9.9 and standard deviation of 2.89 mL/g. The standard error on the triplicate means was 0.95 mL/g or approximately 10% of the mean. The spatial behavior of Kd and K (expressed as In (Kd) and ln (K)) was examined in three directions: horizontally along two orthogonal transects and vertically. The two variables each behaved nearly identically in the two horizontal directions, suggesting horizontal isotropy. Horizontally, ln (Kd) appeared as "white noise" suggesting that the horizontal spacing between cores (1 m) was too large to detect any self-correlation. The distribution coefficient displayed increasing power spectral density with increasing scale in the vertical direction, while In (K) showed these trends in all directions. Depending on the model used, the, correlation lengths obtained by least squares fits of the power spectra varied from 1 to 7.5 m horizontally and from 10 to 30 cm vertically for ln (K); and from 30 cm to 2 m horizontally and from 30 to 70 cm vertically for ln (Kd). The ln (Kd) values showed a significant but very weak negative overall correlation with ln (K) at the 99.95% confidence level. The cross-spectral and coherency analysis showed that the sign and degree of correlation between ln (Kd) and ln (K) depended on the scale and direction considered. The correlations in all directions and at all scales were weak, and could not

  8. Arsenic Adsorption Equilibrium Concentration and Adsorption Rate of Activated Carbon Coated with Ferric-Aluminum Hydroxides

    NASA Astrophysics Data System (ADS)

    Zhang, M.; Sugita, H.; Oguma, T.; Hara, J.; Takahashi, S.

    2015-12-01

    In some areas of developing countries, ground or well water contaminated with arsenic has been reluctantly used as drinking water. It is highly desirable that effective and inexpensive arsenic removal agents should be developed and provided to reduce the potential health risk. Previous studies demonstrated that activated carbon coated with ferric-aluminum hydroxides (Fe-Al-C) has high adsorptive potential for removal of arsenic. In this study, a series of experiments using Fe-Al-C were carried to discuss adsorption equilibrium time, adsorption equilibrium concentration and adsorption rate of arsenic for Fe-Al-C. Fe-Al-C used in this study was provided by Astec Co., Ltd. Powder reagent of disodium hydrogen arsenate heptahydrate was dissolved into ion-exchanged water. The solution was then further diluted with ion-exchanged water to be 1 and 10 mg/L as arsenic concentration. The pH of the solution was adjusted to be around 7 by adding HCl and/or NaOH. The solution was used as artificial arsenic contaminated water in two types of experiments (arsenic adsorption equilibrium and arsenic adsorption rate tests). The results of the arsenic equilibrium tests were showed that a time period of about 3 days to reach apparent adsorption equilibrium for arsenic. The apparent adsorption equilibrium concentration and adsorbed amount of arsenic on Fe-Al-C adsorbent could be estimated by application of various adsorption isotherms, but the distribution coefficient of arsenic between solid and liquid varies with experimental conditions such as initial concentration of arsenic and addition concentration of adsorbent. An adsorption rate equation that takes into account the reduction in the number of effective adsorption sites on the adsorbent caused by the arsenic adsorption reaction was derived based on the data obtained from the arsenic adsorption rate tests.

  9. Determination of spatially-resolved porosity, tracer distributions and diffusion coefficients in porous media using MRI measurements and numerical simulations.

    PubMed

    Marica, Florea; Jofré, Sergio Andrés Bea; Mayer, K Ulrich; Balcom, Bruce J; Al, Tom A

    2011-07-01

    This work is focused on measuring the concentration distribution of a conservative tracer in a homogeneous synthetic porous material and in heterogeneous natural sandstone using MRI techniques, and on the use of spatially resolved porosity data to define spatially variable diffusion coefficients in heterogeneous media. The measurements are made by employing SPRITE, a fast MRI method that yields quantitative, spatially-resolved tracer concentrations in porous media. Diffusion experiments involving the migration of H(2)O into D(2)O-saturated porous media are conducted. One-dimensional spatial distributions of H(2)O-tracer concentrations acquired from experiments with the homogeneous synthetic calcium silicate are fitted with the one-dimensional analytical solution of Fick's second law to confirm that the experimental method provides results that are consistent with expectations for Fickian diffusion in porous media. The MRI-measured concentration profiles match well with the solution for Fick's second law and provide a pore-water diffusion coefficient of 1.75×10(-9)m(2)s(-1). The experimental approach was then extended to evaluate diffusion in a heterogeneous natural sandstone in three dimensions. The relatively high hydraulic conductivity of the sandstone, and the contrast in fluid density between the H(2)O tracer and the D(2)O pore fluid, lead to solute transport by a combination of diffusion and density-driven advection. The MRI measurements of spatially distributed tracer concentration, combined with numerical simulations allow for the identification of the respective influences of advection and diffusion. The experimental data are interpreted with the aid of MIN3P-D - a multicomponent reactive transport code that includes the coupled processes of diffusion and density-driven advection. The model defines local diffusion coefficients as a function of spatially resolved porosity measurements. The D(e) values calculated for the heterogeneous sandstone and used to

  10. Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set

    NASA Astrophysics Data System (ADS)

    Klamt, Andreas; Eckert, Frank; Reinisch, Jens; Wichmann, Karin

    2016-11-01

    The Conductor-Like-Screening-Model for Real Solvents (COSMO-RS) method has been used for the blind prediction of cyclohexane-water distribution coefficients logD within the SAMPL challenge. The partition coefficient logP of the neutral species was calculated first and then corrected for dissociation or protonation, as appropriate for acidic or basic solutes, to obtain the cyclohexane-water logD. Using the latest version of the COSMO therm implementation, this approach in combination with a rigorous conformational sampling yielded a predictive accuracy of 2.11 log units (RMSD) for the 53 compounds of the blind prediction dataset. By that it was the most accurate of all contest submissions and it also achieved the best rank order. The RMSD mainly arises from a group of outliers in the negative logD range, which at least partly may arise from dimerization or other experimental problems coming up for very polar molecules in very non-polar solvents.

  11. Statistics of velocity fluctuations arising from a random distribution of point vortices: the speed of fluctuations and the diffusion coefficient

    PubMed

    Chavanis; Sire

    2000-07-01

    This paper is devoted to a statistical analysis of the fluctuations of velocity and acceleration produced by a random distribution of point vortices in two-dimensional turbulence. We show that the velocity probability density function PDF behaves in a manner which is intermediate between Gaussian and Levy laws, while the distribution of accelerations is governed by a Cauchy law. Our study accounts properly for a spectrum of circulations among the vortices. In the case of real vortices (with a finite core), we show analytically that the distribution of accelerations makes a smooth transition from Cauchy (for small fluctuations) to Gaussian (for large fluctuations), probably passing through an exponential tail. We introduce a function T(V) which gives the typical duration of a velocity fluctuation V; we show that T(V) behaves like V and V-1 for weak and large velocities, respectively. These results have a simple physical interpretation in the nearest neighbor approximation, and in Smoluchowski theory concerning the persistence of fluctuations. We discuss the analogies with respect to the fluctuations of the gravitational field in stellar systems. As an application of these results, we determine an approximate expression for the diffusion coefficient of point vortices. When applied to the context of freely decaying two-dimensional turbulence, the diffusion becomes anomalous and we establish a relationship nu=1+(xi/2) between the exponent of anomalous diffusion nu and the exponent xi which characterizes the decay of the vortex density.

  12. Lidar measurements of cloud extinction coefficient distribution and its forward scattering phase function according to multiply scattered lidar returns

    NASA Technical Reports Server (NTRS)

    Qiu, Jinhuan; Huang, Qirong

    1992-01-01

    The study of the inversion algorithm for the single scatter lidar equation, for quantitative determination of cloud (or aerosol) optical properties, has received much attention over the last thirty years. Some of the difficulties associated with the solution of this equation are not yet solved. One problem is that a single scatter lidar equation has two unknowns. Because of this, the determination of the far-end boundary value, in the case of Klett's algorithm, is a problem if the atmosphere is optically inhomogeneous. Another difficulty concerns multiple scattering. There is a large error in the extinction distribution solution, in many cases, if only the single scattering component is considered, while neglecting the multiple scattering component. However, the use of multiple scattering in the remote sensing of aerosol or cloud optical properties is promising. In our early study, an inversion method for simultaneous determination of the cloud (or aerosol) Extinction Coefficient Distribution (ECD) and its Forward Scattering Phase Function (FSPF) was proposed according to multiply scattered lidar returns with two fields of view for the receiver. The method is based on a parameterized multiple scatter lidar equation. This paper is devoted to further numerical tests and an experimental study of lidar measurements of cloud ECD and FSPF using this method.

  13. On Association Coefficients for 2x2 Tables and Properties that Do Not Depend on the Marginal Distributions

    ERIC Educational Resources Information Center

    Warrens, Matthijs J.

    2008-01-01

    We discuss properties that association coefficients may have in general, e.g., zero value under statistical independence, and we examine coefficients for 2x2 tables with respect to these properties. Furthermore, we study a family of coefficients that are linear transformations of the observed proportion of agreement given the marginal…

  14. Simulation of temporal and spatial distribution of required irrigation water by crop models and the pan evaporation coefficient method

    NASA Astrophysics Data System (ADS)

    Yang, Yan-min; Yang, Yonghui; Han, Shu-min; Hu, Yu-kun

    2009-07-01

    Hebei Plain is the most important agricultural belt in North China. Intensive irrigation, low and uneven precipitation have led to severe water shortage on the plain. This study is an attempt to resolve this crucial issue of water shortage for sustainable agricultural production and water resources management. The paper models distributed regional irrigation requirement for a range of cultivated crops on the plain. Classic crop models like DSSAT- wheat/maize and COTTON2K are used in combination with pan-evaporation coefficient method to estimate water requirements for wheat, corn, cotton, fruit-trees and vegetables. The approach is more accurate than the static approach adopted in previous studies. This is because the combination use of crop models and pan-evaporation coefficient method dynamically accounts for irrigation requirement at different growth stages of crops, agronomic practices, and field and climatic conditions. The simulation results show increasing Required Irrigation Amount (RIA) with time. RIA ranges from 5.08×109 m3 to 14.42×109 m3 for the period 1986~2006, with an annual average of 10.6×109 m3. Percent average water use by wheat, fruit trees, vegetable, corn and cotton is 41%, 12%, 12%, 11%, 7% and 17% respectively. RIA for April and May (the period with the highest irrigation water use) is 1.78×109 m3 and 2.41×109 m3 respectively. The counties in the piedmont regions of Mount Taihang have high RIA while the central and eastern regions/counties have low irrigation requirement.

  15. The distribution of the apparent diffusion coefficient as an indicator of the response to chemotherapeutics in ovarian tumour xenografts.

    PubMed

    Tourell, Monique C; Shokoohmand, Ali; Landgraf, Marietta; Holzapfel, Nina P; Poh, Patrina S P; Loessner, Daniela; Momot, Konstantin I

    2017-02-21

    Diffusion-weighted magnetic resonance imaging (DW-MRI) was used to evaluate the effects of single-agent and combination treatment regimens in a spheroid-based animal model of ovarian cancer. Ovarian tumour xenografts grown in non-obese diabetic/severe-combined-immunodeficiency (NOD/SCID) mice were treated with carboplatin or paclitaxel, or combination carboplatin/paclitaxel chemotherapy regimens. After 4 weeks of treatment, tumours were extracted and underwent DW-MRI, mechanical testing, immunohistochemical and gene expression analyses. The distribution of the apparent diffusion coefficient (ADC) exhibited an upward shift as a result of each treatment regimen. The 99-th percentile of the ADC distribution ("maximum ADC") exhibited a strong correlation with the tumour size (r(2) = 0.90) and with the inverse of the elastic modulus (r(2) = 0.96). Single-agent paclitaxel (n = 5) and combination carboplatin/paclitaxel (n = 2) treatment regimens were more effective in inducing changes in regions of higher cell density than single-agent carboplatin (n = 3) or the no-treatment control (n = 5). The maximum ADC was a good indicator of treatment-induced cell death and changes in the extracellular matrix (ECM). Comparative analysis of the tumours' ADC distribution, mechanical properties and ECM constituents provides insights into the molecular and cellular response of the ovarian tumour xenografts to chemotherapy. Increased sample sizes are recommended for future studies. We propose experimental approaches to evaluation of the timeline of the tumour's response to treatment.

  16. The distribution of the apparent diffusion coefficient as an indicator of the response to chemotherapeutics in ovarian tumour xenografts

    PubMed Central

    Tourell, Monique C.; Shokoohmand, Ali; Landgraf, Marietta; Holzapfel, Nina P.; Poh, Patrina S. P.; Loessner, Daniela; Momot, Konstantin I.

    2017-01-01

    Diffusion-weighted magnetic resonance imaging (DW-MRI) was used to evaluate the effects of single-agent and combination treatment regimens in a spheroid-based animal model of ovarian cancer. Ovarian tumour xenografts grown in non-obese diabetic/severe-combined-immunodeficiency (NOD/SCID) mice were treated with carboplatin or paclitaxel, or combination carboplatin/paclitaxel chemotherapy regimens. After 4 weeks of treatment, tumours were extracted and underwent DW-MRI, mechanical testing, immunohistochemical and gene expression analyses. The distribution of the apparent diffusion coefficient (ADC) exhibited an upward shift as a result of each treatment regimen. The 99-th percentile of the ADC distribution (“maximum ADC”) exhibited a strong correlation with the tumour size (r2 = 0.90) and with the inverse of the elastic modulus (r2 = 0.96). Single-agent paclitaxel (n = 5) and combination carboplatin/paclitaxel (n = 2) treatment regimens were more effective in inducing changes in regions of higher cell density than single-agent carboplatin (n = 3) or the no-treatment control (n = 5). The maximum ADC was a good indicator of treatment-induced cell death and changes in the extracellular matrix (ECM). Comparative analysis of the tumours’ ADC distribution, mechanical properties and ECM constituents provides insights into the molecular and cellular response of the ovarian tumour xenografts to chemotherapy. Increased sample sizes are recommended for future studies. We propose experimental approaches to evaluation of the timeline of the tumour’s response to treatment. PMID:28220831

  17. The distribution of the apparent diffusion coefficient as an indicator of the response to chemotherapeutics in ovarian tumour xenografts

    NASA Astrophysics Data System (ADS)

    Tourell, Monique C.; Shokoohmand, Ali; Landgraf, Marietta; Holzapfel, Nina P.; Poh, Patrina S. P.; Loessner, Daniela; Momot, Konstantin I.

    2017-02-01

    Diffusion-weighted magnetic resonance imaging (DW-MRI) was used to evaluate the effects of single-agent and combination treatment regimens in a spheroid-based animal model of ovarian cancer. Ovarian tumour xenografts grown in non-obese diabetic/severe-combined-immunodeficiency (NOD/SCID) mice were treated with carboplatin or paclitaxel, or combination carboplatin/paclitaxel chemotherapy regimens. After 4 weeks of treatment, tumours were extracted and underwent DW-MRI, mechanical testing, immunohistochemical and gene expression analyses. The distribution of the apparent diffusion coefficient (ADC) exhibited an upward shift as a result of each treatment regimen. The 99-th percentile of the ADC distribution (“maximum ADC”) exhibited a strong correlation with the tumour size (r2 = 0.90) and with the inverse of the elastic modulus (r2 = 0.96). Single-agent paclitaxel (n = 5) and combination carboplatin/paclitaxel (n = 2) treatment regimens were more effective in inducing changes in regions of higher cell density than single-agent carboplatin (n = 3) or the no-treatment control (n = 5). The maximum ADC was a good indicator of treatment-induced cell death and changes in the extracellular matrix (ECM). Comparative analysis of the tumours’ ADC distribution, mechanical properties and ECM constituents provides insights into the molecular and cellular response of the ovarian tumour xenografts to chemotherapy. Increased sample sizes are recommended for future studies. We propose experimental approaches to evaluation of the timeline of the tumour’s response to treatment.

  18. Effect of Colloids on the Calculation of Distribution Coefficients in Studies of Metal Sorption on Organic Matter

    NASA Astrophysics Data System (ADS)

    Straka, A. M.; Schijf, J.

    2010-12-01

    For proper calculation of distribution coefficients in metal sorption studies it is essential to fully separate dissolved from particulate metal. This is typically done via membrane filtration whereby the cutoff between dissolved and particulate fractions is somewhat arbitrarily set at 0.22 μm, dictated by available pore sizes. However, the pH-dependent formation of colloid-bound metal, able to bypass this procedure, can lead to analytical artifacts by adding an unknown and variable amount of particulate metal to the mechanically defined ‘dissolved’ pool, especially for organic substrates. We investigated this phenomenon in the context of yttrium and rare earth element (YREE) sorption on the marine macroalga Ulva lactuca (sea lettuce). U. lactuca is a suitable model for marine organic matter as it has a simple morphology, is ubiquitous throughout the world’s oceans, and readily sorbs a great variety of trace metals. Solutions containing all YREEs were equilibrated for 6-12 hours with dehydrated, powdered U. lactuca tissue over a wide pH range (3.0-8.5) at three ionic strengths (0.05, 0.5 and 5.0 M NaCl), after which aliquots were filtered through 0.22 μm membranes. The resulting filtrates were further separated into >30 kDa and >3 kDa colloidal fractions by sequential centrifugation in Amicon® ultrafiltration tubes. In all three experiments, YREEs are truly dissolved (<3 kDa) at low pH but almost entirely colloidal (>30 kDa) at high pH with a sharp transition in between, suggesting pH-dependent YREE complexation with large organic ligands released by the algal cells. The fraction of small colloids (3-30 kDa) is generally negligible. The same sorption edge emerged for fresh algal tissue, implying that the release of organic ligands is not caused by pervasive cell rupture. In 0.5 and 5.0 M NaCl solutions the sorption edge is centered around pH 6-8, but in 0.05 M NaCl it occurs around pH 4-6 whence more than 80% of dissolved YREEs is actually bound to

  19. Adsorption of polycyclic aromatic hydrocarbons (PAHs) on Rhizopus oryzae cell walls: application of cosolvent models for validating the cell wall-water partition coefficient.

    PubMed

    Ma, Bin; Xu, Minmin; Wang, Jiaojiao; Chen, Huaihai; He, Yan; Wu, Laosheng; Wang, Haizhen; Xu, Jianming

    2011-11-01

    The cell wall-cosolvent partition coefficients (Km) of polycyclic aromatic hydrocarbons (PAHs) were determined for Rhizopus oryzae cell walls by controlling the volume fraction of methanol (f) ranging from 0.1 to 0.5. Five cosolvent models were employed for extrapolating the cell wall-water partition coefficients (Kw) in pure water. The extrapolated Kw values of four PAHs on R. oryzae cell walls were ranged from 2.9 to 5.1. Comparison of various Kw values of pyrene generated from extrapolation and the QSPR model, together with predicted different (PD), mean percentage deviations (MPD), and root mean square errors (RSE), revealed that the performance of the LL and Bayesian models were the best among all five tested cosolvent models. This study suggests that R. oryzae cell walls play an important role in the partitioning of PAHs during bioremediation because of the high Kw of fungal cell walls.

  20. [Adsorption behavior of exogenous thorium on soil contaminated by rare earth industries].

    PubMed

    Guo, Peng-ran; Jia, Xiao-yu; Duan, Tai-cheng; Qiu, Rong-liang; Chen, Hang-ting

    2009-10-15

    The adsorption behavior of exogenous thorium on soil was studied to evaluate the contaminated risk on soil. The adsorption capacity, equilibrium time, distribution coefficient and desorption ability were investigated by the experiments of static adsorption. The strong adsorption ability of exogenous thorium on soil samples was observed by high adsorption ratio (> 92%) and low desorption ratio (< 5%) in equilibrium, and the biggest distribution coefficient was over 10(4). The adsorption capacity and equilibrium time were related to soil properties. According to the results of adsorption, Freundlich equation (r > or = 0.9167) and Elovich equation (R2 > or = 0.8980) were primely fit for describing the thermodynamics and kinetics of the adsorption of exogenous thorium on soil samples, respectively, which indicated that the adsorption was belonged to the nonlinear adsorption, and was affected by the diffusion of thorium on soil surface and in mineral interbed. Sequential extraction procedure was employed to evaluate the bound fractions of exogenous thorium adsorbed on soil samples. Based on the extracted results of thorium fractions, exogenous thorium was presented in the labile nonresidual fractions (over 58%) at the low initial concentration (10(-7) - 10(-6) mol x L(-1)), and nonresidual fractions enhanced with the increase of the initial amount, meanwhile more exogenous throium was transferred to the stable residual fractions.

  1. Spatial Distribution of the Coefficient of Variation and Bayesian Forecast for the Paleo-Earthquakes in Japan

    NASA Astrophysics Data System (ADS)

    Nomura, Shunichi; Ogata, Yosihiko

    2016-04-01

    We propose a Bayesian method of probability forecasting for recurrent earthquakes of inland active faults in Japan. Renewal processes with the Brownian Passage Time (BPT) distribution are applied for over a half of active faults in Japan by the Headquarters for Earthquake Research Promotion (HERP) of Japan. Long-term forecast with the BPT distribution needs two parameters; the mean and coefficient of variation (COV) for recurrence intervals. The HERP applies a common COV parameter for all of these faults because most of them have very few specified paleoseismic events, which is not enough to estimate reliable COV values for respective faults. However, different COV estimates are proposed for the same paleoseismic catalog by some related works. It can make critical difference in forecast to apply different COV estimates and so COV should be carefully selected for individual faults. Recurrence intervals on a fault are, on the average, determined by the long-term slip rate caused by the tectonic motion but fluctuated by nearby seismicities which influence surrounding stress field. The COVs of recurrence intervals depend on such stress perturbation and so have spatial trends due to the heterogeneity of tectonic motion and seismicity. Thus we introduce a spatial structure on its COV parameter by Bayesian modeling with a Gaussian process prior. The COVs on active faults are correlated and take similar values for closely located faults. It is found that the spatial trends in the estimated COV values coincide with the density of active faults in Japan. We also show Bayesian forecasts by the proposed model using Markov chain Monte Carlo method. Our forecasts are different from HERP's forecast especially on the active faults where HERP's forecasts are very high or low.

  2. Measured pressure distributions, aerodynamic coefficients and shock shapes on blunt bodies at incidence in hypersonic air and CF4

    NASA Technical Reports Server (NTRS)

    Miller, C. G., III

    1982-01-01

    Pressure distributions, aerodynamic coefficients, and shock shapes were measured on blunt bodies of revolution in Mach 6 CF4 and in Mach 6 and Mach 10 air. The angle of attack was varied from 0 deg to 20 deg in 4 deg increments. Configurations tested were a hyperboloid with an asymptotic angle of 45 deg, a sonic-corner paraboloid, a paraboloid with an angle of 27.6 deg at the base, a Viking aeroshell generated in a generalized orthogonal coordinate system, and a family of cones having a 45 deg half-angle with spherical, flattened, concave, and cusp nose shapes. Real-gas effects were simulated for the hperboloid and paraboloid models at Mach 6 by testing at a normal-shock density ratio of 5.3 in air and 12 CF4. Predictions from simple theories and numerical flow field programs are compared with measurement. It is anticipated that the data presented in this report will be useful for verification of analytical methods for predicting hypersonic flow fields about blunt bodies at incidence.

  3. Distribution coefficients of 60 elements on TODGA resin: application to Ca, Lu, Hf, U and Th isotope geochemistry.

    PubMed

    Pourmand, Ali; Dauphas, Nicolas

    2010-05-15

    Batch equilibration experiments are conducted to measure the distribution coefficients (K(d)) of a large number of elements in nitric, nitric plus hydrofluoric, and hydrochloric acids on Eichrom TODGA extraction chromatography resin. The K(d)s are used to devise a multi-element extraction scheme for high-precision elemental and isotopic analyses of Ca, Hf, Lu, Th and U in geological materials, using high-purity lithium metaborate (LiBO(2)) flux fusion that allows rapid digestion of even the most refractory materials. The fusion melt, dissolved in nitric acid, is directly loaded to a TODGA cartridge on a vacuum chamber for elemental separation. An Ln-Spec cartridge is used in tandem with TODGA for Lu purification. The entire procedure, from flux digestion to preparation for isotopic analysis, can be completed in a day. The accuracy of the proposed technique is tested by measuring the concentrations of Ca (standard bracketing), Hf, Lu, Th and U (isotope dilution), and the isotopic composition of Hf in geostandards (USNM3529, BCR-2, BHVO-1, AGV-1 and AGV-2). All measurements are in excellent agreement with recommended literature values, demonstrating the effectiveness of the proposed analytical procedure and the versatility of TODGA resin.

  4. Effect of quantum dot size and size distribution on the intersublevel transitions and absorption coefficients of III-V semiconductor quantum dot

    SciTech Connect

    Kabi, Sanjib; Perera, A. G. Unil

    2015-03-28

    The intersublevel absorption peak energy and absorption coefficient of non-uniform quantum dot (QD) ensembles are calculated analytically. The effect of size variations and size distribution of QDs on their energy states is analyzed. The dots are considered as a quantum box with finite potential at the barriers and the size distribution described by a Gaussian function. The influence of the aspect ratio (base to height ratio) of the QDs on the optical transitions is studied. Our model predicts the dot size (height and base) accurately to determine the absorption peaks and corresponding absorption coefficient. We also compute the absorption coefficient of the QD with different size distributions to verify the results calculated using this model with the reported experimental and other theoretical results.

  5. Determination of oil/water and octanol/water distribution coefficients from aqueous solutions from four fossil fuels. [MS thesis; in oil-water and octanol-water

    SciTech Connect

    Thomas, B.L.

    1984-07-01

    Liquid fossil fuels, both petroleum and synthetically derived oils, are exceedingly complex mixtures of thousands of components. The effect of many of these energy-related components on the environment is largely unknown. Octanol/water distribution coefficients relate both to toxicity and to the bioaccumulation potential of chemical components. Use of these partition data in conjunction with component concentrations in the oils in environmental models provides important information on the fate of fossil fuel components when released to the environment. Octanol/water distribution data are not available for many energy-related organic compounds, and those data that are available have been determined for individual components in simple, one-component octanol/water equilibrium mixtures. In this study, methods for determining many octanol/water distribution coefficients from aqueous extracts of oil products were developed. Sample aqueous mixtures were made by equilibrating liquid fossil fuels with distilled water. This approach has the advantage of detecting interactions between components of interest and other sample components. Compound types studied included phenols, nitrogen bases, hydrocarbons, sulfur heterocyclic compounds, and carboxylic acids. Octanol/water distribution coefficients that were determined in this study ranged from 9.12 for aniline to 67,600 for 1,2-dimethylnaphthalene. Within a compound type, distribution coefficients increased logarithmically with increasing alkyl substitution and molecular weight. Additionally, oil/water distribution data were determined for oil components. These data are useful in predicting maximum environmental concentrations in water columns. 96 references, 26 figures, and 40 tables.

  6. Adsorption, uptake and distribution of gold nanoparticles in Daphnia magna following long term exposure.

    PubMed

    Botha, Tarryn Lee; Boodhia, Kailen; Wepener, Victor

    2016-01-01

    Gold nanoparticles (nAu) have recently been studied and developed within the biological and photothermal therapeutic contexts. The major clinical interest is within the application of novel drug delivery systems. Environmental exposure to nanoparticles can occur in different stages of the lifecycle of the product; from their synthesis, applications, product weathering and their disposal. Freshwater Daphnids, specifically Daphnia magna, have been used since the 1960s as a standard species in acute and chronic aquatic toxicity testing. Visualization of the interactions and uptake of nAu by D. magna was related to reproduction and molting patterns. Exposure to nAu was done using a chronic reproduction test performed for 14 days at six concentrations (0.5mg/L, 2mg/L, 5mg/L, 10mg/L, 15mg/L and 20mg/L). Microscopy was used to determine whether there was any uptake or interaction of nAu with daphnia. However the concentration of nAu in the media and the charge of particles played a role in the uptake and surface adsorption. As exposure concentrations of nAu increased it appeared that the nAu aggregated onto the surface and in the gut of the organisms in higher concentrations. There was no evidence of nAu internalization into the body cavity of the daphnia. Aquatic exposure to nAu resulted in increased adhesion of the particles to the carapace of daphnia, ingestion and uptake into the gut of daphnia and had no significant effect on reproduction and molting patterns.

  7. Ion Exchange Distribution Coefficient Tests and Computer Modeling at High Ionic Strength Supporting Technetium Removal Resin Maturation

    SciTech Connect

    Nash, Charles A.; Hamm, L. Larry; Smith, Frank G.; McCabe, Daniel J.

    2014-12-19

    The primary treatment of the tank waste at the DOE Hanford site will be done in the Waste Treatment and Immobilization Plant (WTP) that is currently under construction. The baseline plan for this facility is to treat the waste, splitting it into High Level Waste (HLW) and Low Activity Waste (LAW). Both waste streams are then separately vitrified as glass and poured into canisters for disposition. The LAW glass will be disposed onsite in the Integrated Disposal Facility (IDF). There are currently no plans to treat the waste to remove technetium, so its disposition path is the LAW glass. Due to the water solubility properties of pertechnetate and long half-life of 99Tc, effective management of 99Tc is important to the overall success of the Hanford River Protection Project mission. To achieve the full target WTP throughput, additional LAW immobilization capacity is needed, and options are being explored to immobilize the supplemental LAW portion of the tank waste. Removal of 99Tc, followed by off-site disposal, would eliminate a key risk contributor for the IDF Performance Assessment (PA) for supplemental waste forms, and has potential to reduce treatment and disposal costs. Washington River Protection Solutions (WRPS) is developing some conceptual flow sheets for supplemental LAW treatment and disposal that could benefit from technetium removal. One of these flowsheets will specifically examine removing 99Tc from the LAW feed stream to supplemental immobilization. To enable an informed decision regarding the viability of technetium removal, further maturation of available technologies is being performed. This report contains results of experimental ion exchange distribution coefficient testing and computer modeling using the resin SuperLig® 639a to selectively remove perrhenate from high ionic strength simulated LAW. It is advantageous to operate at higher concentration in order to treat the waste

  8. Mixed-effects varying-coefficient model with skewed distribution coupled with cause-specific varying-coefficient hazard model with random-effects for longitudinal-competing risks data analysis.

    PubMed

    Lu, Tao; Wang, Min; Liu, Guangying; Dong, Guang-Hui; Qian, Feng

    2016-01-01

    It is well known that there is strong relationship between HIV viral load and CD4 cell counts in AIDS studies. However, the relationship between them changes during the course of treatment and may vary among individuals. During treatments, some individuals may experience terminal events such as death. Because the terminal event may be related to the individual's viral load measurements, the terminal mechanism is non-ignorable. Furthermore, there exists competing risks from multiple types of events, such as AIDS-related death and other death. Most joint models for the analysis of longitudinal-survival data developed in literatures have focused on constant coefficients and assume symmetric distribution for the endpoints, which does not meet the needs for investigating the nature of varying relationship between HIV viral load and CD4 cell counts in practice. We develop a mixed-effects varying-coefficient model with skewed distribution coupled with cause-specific varying-coefficient hazard model with random-effects to deal with varying relationship between the two endpoints for longitudinal-competing risks survival data. A fully Bayesian inference procedure is established to estimate parameters in the joint model. The proposed method is applied to a multicenter AIDS cohort study. Various scenarios-based potential models that account for partial data features are compared. Some interesting findings are presented.

  9. The Adsorption of Arsenic on Iron Pipes in Water Distribution Systems

    EPA Science Inventory

    In order to remain compliant with the U.S. EPA’s Lead and Copper rule, it is pivotal to understand the relationship between factors affecting lead release in drinking water distribution systems. Lead solids were synthesized in cell experiments using a pH range of 6-11 with both 1...

  10. On the characterization of vector rogue waves in two-dimensional two coupled nonlinear Schrödinger equations with distributed coefficients

    NASA Astrophysics Data System (ADS)

    Manikandan, Kannan; Senthilvelan, Murugaian; Kraenkel, Roberto André

    2016-10-01

    We construct vector rogue wave solutions of the two-dimensional two coupled nonlinear Schrödinger equations with distributed coefficients, namely diffraction, nonlinearity and gain parameters through similarity transformation technique. We transform the two-dimensional two coupled variable coefficients nonlinear Schrödinger equations into Manakov equation with a constraint that connects diffraction and gain parameters with nonlinearity parameter. We investigate the characteristics of the constructed vector rogue wave solutions with four different forms of diffraction parameters. We report some interesting patterns that occur in the rogue wave structures. Further, we construct vector dark rogue wave solutions of the two-dimensional two coupled nonlinear Schrödinger equations with distributed coefficients and report some novel characteristics that we observe in the vector dark rogue wave solutions.

  11. Simulation of porosity decrease with protein adsorption using the distributed pore model.

    PubMed

    Coquebert de Neuville, Bertrand; Thomas, Helen; Morbidelli, Massimo

    2013-11-01

    Chromatographic stationary phases such as Fractogel EMD SO3 (M) have a pore size distribution that is close to the size of proteins. The accessible porosity and the mass transfer inside the particles are therefore strongly affected by the pore to solute size ratio. This effect was simulated using the distributed pore model for three media: Base Fractogel SO3, Fractogel EMD SO3 (M) and (S). This model was extended so as to be able to account for the effect of pore shrinkage due to protein loading on the chromatographic behavior of other proteins. Pulse chromatographic experiments using dextrans of various sizes on column pre-loaded with antibodies have been conducted to test the model reliability.

  12. Critical evaluation and comparison of fluid distribution systems for industrial scale expanded bed adsorption chromatography columns.

    PubMed

    Arpanaei, A; Heebøll-Nielsen, A; Hubbuch, J J; Thomas, O R T; Hobley, T J

    2008-07-11

    The hydrodynamic properties of an expanded bed contactor with 30 cm or 150 cm internal diameter, which employs a rotating or oscillating fluid distributor, were compared to prototype columns of 60 cm or 150 cm diameter employing local stirring (fixed wall nozzles plus central bottom mounted stirrer) for fluid distribution. Fluid introduction through a rotating fluid distributor was found to give superior hydrodynamic characteristics in the 30 cm and 150 cm diameter column compared to using the local stirrer in both the 60 cm and 150 cm diameter columns. The shortcomings of the local stirring distributor at large scale were apparent: dead zones were present which could not be removed by increasing rotation rates or flow rates, and such changes led to a deterioration in hydrodynamic properties. In contrast, during fluid introduction through a rotating distributor no dead zones were observed, and residence time distribution tests showed that plate numbers remained constant or increased slightly as flow rate was raised from 200 cm h(-1) to 470 cm h(-1). Under the conditions studied, oscillation of the rotating fluid distributor led to increased mixing and poorer performance than rotary movement. The results imply that further improvement in distributor design is needed and careful attention should be given to the trade off between turbulence and adequate fluid distribution.

  13. Determination of 222Rn emanation fraction and diffusion coefficient in concrete using accumulation chambers and the influence of humidity and radium distribution.

    PubMed

    Cosma, C; Dancea, F; Jurcut, T; Ristoiu, D

    2001-03-01

    In this paper we present a laboratory method for the determination of diffusion coefficient, D, as well as the 222Rn emanation fraction, f, in concrete core samples. It is based either on the analyses of the growth curves of the radon in the air volume surrounding a sample enclosed in an accumulation chamber (Lucas cell or RADIM device) or using the charcoal adsorption method. Samples used have a special geometry allowing the assumption of a one-dimensional diffusion of radon in material. Radium was enhanced in the concrete samples by adding radium bromide solution or uranium ore. A strong dependence of the emanation fraction on the enhancing method was observed. For the sample enhanced with uranium ore the specific exhalation rate was about ten times smaller. A marked dependence of radon exhalation on the water content was also observed.

  14. Distribution or adsorption: the major dilemma in reversed-phase HPLC

    NASA Astrophysics Data System (ADS)

    Deineka, V. I.

    2008-06-01

    A method is suggested for analyzing the dependences obtained for different compositions of mobile eluent system phases, their slopes and intercepts, log k( i, B) = a + b log k ( i, A), where a is the intercept for the A and B stationary phases and b is the proportionality factor. An analysis requires parallel investigation of sorbate retention on at least three stationary phases with different lengths of grafted hydrocarbon radicals. The dependence of correlation parameters on the sorbate retention mechanism is discussed. It is shown that the hypothetical dependences coincide with the experimental dependences for surface sorption of resveratrol and volume distribution of triglycerides.

  15. Effect of seawater salinity on pore-size distribution on a poly(styrene)-based HP20 resin and its adsorption of diarrhetic shellfish toxins.

    PubMed

    Fan, Lin; Sun, Geng; Qiu, Jiangbing; Ma, Qimin; Hess, Philipp; Li, Aifeng

    2014-12-19

    In the present study, okadaic acid (OA) and dinophysistoxin-1 (DTX1) were spiked into artificial seawater at low, medium and high estuarine salinities (9‰, 13.5‰ and 27‰). Passive samplers (HP20 resin) used for solid phase adsorption toxin tracking (SPATT) technology were exposed in these seawaters for 12-h periods. Adsorption curves well fitted a pseudo-secondary kinetics model. The highest initial sorption rates of both toxins occurred in the seawater of medium salinity, followed by seawater of low and high estuarine salinity. Pore volumes of micropores (<2 nm) and small mesopores (2 nmadsorption of toxins in seawater at high and low salinity but not in seawater at medium salinity, which demonstrated that the toxin molecules entered into micropores and mesopores (below 10nm in size) in seawaters of high and low salinity. More toxin or other matrix agglomerates were displayed on the surface of resin deployed in the seawater of medium salinity. Taking into consideration the pore-size distribution and surface images, it appears that intra-particle diffusion governs toxin adsorption in seawater at high salinity while film diffusion mainly controls the adsorption process in seawater at medium salinity. This is the first study to confirm that molecules of OA and DTX1 are able to enter into micropores (<2nm) and small mesopores (2-10nm) of HP20 resin in estuarine seawater with high salinity (∼27‰).

  16. Radionuclide Distribution Coefficients for Sediments Collected from Borehole 299-E17-21: Final Report for Subtask 1a

    SciTech Connect

    DI Kaplan; IV Kutynakov; KE Parker

    1998-10-14

    Over 360 distribution coefficients (KJ for cesium, iodine, selenium, Strontium, technetium, and uranium were measured in fiscal year 1998 using 20 sediments collected fkom borehole 299-El 7-21 on the Hanford Site as part of the Immobilized Low-Activity Waste-Performance Assessment (ILAW-PA). Additionally, the pH and cation-exchange capacity (a measure of the total quantity of cations that a sediment can adsorb) of these sediment samples were measured. The sediment samples originated from the Hanford formation (informal name). Statistical analyses, using Student's t-test and correlation were conducted with the measured values. There were no significant differences between layers 1 and 2 for the selenium, strontium, technetium, and uranium & values (statistics could not be applied to evaluate layer 3 &values). Significant differences between the cesium and iodine&values for layem 1 and 2 were observed. However, these differences were modest and would likely not warrant the added complexity of using three distinct ®ions to represent the Hanford formation in the ILAW-PA model. Generally, the &values of layer 3 were more similar to those of layer 2 than those of layer 1. Conservative and best estimates of radionuclide & values were calculated based on the results from these measurements. The best estimate was chosen to be the calculated median value; whereas the con- servative estimate was the miniium value, except for the conservative uranium&estimate that was based on the second-to-lowest value because of the presence of an unusually low value that was not consistent with other values from this borehole or previous reported values. Overall, the estimates are consistent with values used for the ILAW-PA, with some notable excep- tions. The conservative & estimates for technetium and uranium are approximately the same as those used for the ILAW-PA. The conservative ~alues for cesium, selenium, and strontium were appreciably more conservative than necessary. The

  17. Evaluating the influence of half-life, milk:plasma partition coefficient, and volume of distribution on lactational exposure to chemicals in children.

    PubMed

    Verner, Marc-André; Plouffe, Laurence; Kieskamp, Kyra K; Rodríguez-Leal, Inés; Marchitti, Satori A

    2017-05-01

    Women are exposed to multiple environmental chemicals, many of which are known to transfer to breast milk during lactation. However, little is known about the influence of the different chemical-specific pharmacokinetic parameters on children's lactational dose. Our objective was to develop a generic pharmacokinetic model and subsequently quantify the influence of three chemical-specific parameters (biological half-life, milk:plasma partition coefficient, and volume of distribution) on lactational exposure to chemicals and resulting plasma levels in children. We developed a two-compartment pharmacokinetic model to simulate lifetime maternal exposure, placental transfer, and lactational exposure to the child. We performed 10,000 Monte Carlo simulations where half-life, milk:plasma partition coefficient, and volume of distribution were varied. Children's dose and plasma levels were compared to their mother's by calculating child:mother dose ratios and plasma level ratios. We then evaluated the association between the three chemical-specific pharmacokinetic parameters and child:mother dose and level ratios through linear regression and decision trees. Our analyses revealed that half-life was the most influential parameter on children's lactational dose and plasma concentrations, followed by milk:plasma partition coefficient and volume of distribution. In bivariate regression analyses, half-life explained 72% of child:mother dose ratios and 53% of child:mother level ratios. Decision trees aiming to identify chemicals with high potential for lactational exposure (ratio>1) had an accuracy of 89% for child:mother dose ratios and 84% for child:mother level ratios. Our study showed the relative importance of half-life, milk:plasma partition coefficient, and volume of distribution on children's lactational exposure. Developed equations and decision trees will enable the rapid identification of chemicals with a high potential for lactational exposure.

  18. Electrical activity, mode of incorporation and distribution coefficient of group V elements in Hg1-xCdxTe grown from tellurium rich liquid phase epitxial growth solutions

    NASA Astrophysics Data System (ADS)

    Vydyanath, H. R.; Ellsworth, J. A.; Devaney, C. M.

    1987-01-01

    Hg1-xCdxTe films were grown liquid phase epitaxially from tellurium rich solutions containing up to 10 at. % of the group V elements P, As, Sb, and Bi. Chemical analysis of the Te growth solutions and the films was carried out in conjunction with extensive Hall effect measurements on the films subsequent to various annealing treatments under Hg rich and Te rich conditions. Despite the presence of a large concentration of the group V elements in the Te source solution, the maximum concentration of these elements incorporated into the liquid phase epitaxially grown Hg1-xCdxTe appears to vary from <1015cm-3 for Bi up to 1017cm-3 for phosphorus and As implying a distribution coefficient varying from <10-5 for Bi up to 10-3 for P at growth temperature of ˜500° C. This low value of the distribution coefficient for group V elements for growths from Te rich solutions contrasts with the moderately high values reported in the literature to date for growth from Hg rich solutions as well as pseudobinary solutions (Bridgman growth). The widely differing distribution coefficients and hence the solubility of the group V elements for Hg rich and Te rich liquid phase epitaxial solutions is explained on the basis that the activity coefficient of the group V elements in Te rich solutions is probably orders of magnitude lower than it is in Hg rich solutions. Finally, the results of the anneals at 200° C under Hg saturated conditions with and without a 500° C Hg saturated preanneal have indicated n to p conversion in many of the films attesting to the amphoteric behavior of the group V elements in LPE grown Hg1-xCdxTe(s) similar to the previously reported behavior of P in bulk grown Hg0.8Cd0.2Te.

  19. Soil Exchangeable Phosphorus Pools, Equilibrium Characteristics, and Mass Distribution Coefficients for Eight-Mile Run Watershed, Wisconsin

    DTIC Science & Technology

    2009-09-01

    and Fe hydroxides) until an approximate equilibrium is achieved between particulate and aqueous phases as: 2dC  (2) where Cp2 = the soil...adsorbed inorganic P pool (M·M-1; Barrow 1983; Van Riemsdijk et al. 1984). In general, Cp2 represents a small fraction of the total adsorbed inorganic P...3) where ρ = the soil density (M·L-3). Cd2 and Cp2 are related to an equilibrium partition coefficient as: 2 2p dC k C  (4) where kd2 = the

  20. Sensitivity Analysis on the Half-Life of Trichloroethylene and the Distribution Coefficient at the Paducah Gaseous Diffusion Plant

    SciTech Connect

    Kopp, Joshua D

    2007-06-01

    To determine the future extent of the TCE contamination plume at PGDP, a groundwater and solute transport model has been developed by the Department of Energy (DOE). The model used to perform these calculations is MODFLOWT which is an enhanced groundwater transport model developed by the United States Geological Survey (USGS). MODFLOWT models groundwater movement as well as the transport of species that are subject to adsorption and decay by using a finite difference method (Duffield et al 2001). A significant limitation of MODFLOWT is that it requires large amounts of data. This data can be difficult and expensive to obtain. MODFLOWT also requires excessive computational time to perform one simulation. It is desirable to have a model that can predict the spatial extent of the contaminant plume without as much required data and that does not require excessive computational times. The purpose of this study is to develop and alternative model to MODFLOWT that can produce similar results for possible use in a companion management model. The alternative model used in this study is an artificial neural network (ANN).

  1. Dark and bright solitons for a three-dimensional Gross-Pitaevskii equation with distributed time-dependent coefficients in the Bose-Einstein condensation

    NASA Astrophysics Data System (ADS)

    Liu, Lei; Tian, Bo; Zhen, Hui-Ling; Wu, Xiao-Yu; Shan, Wen-Rui

    2017-02-01

    Under investigation in this paper is a three-dimensional Gross-Pitaevskii equation with the distributed time-dependent coefficients, which describes the phenomena associated with the three-dimensional Bose-Einstein condensation. Under the constraint α(t) = 2 β(t) , we obtain the bilinear forms, dark and bright N-soliton solutions via the Hirota method and symbolic computation, where t is the scaled time, α(t) and β(t) are the coefficients for the strength of the quadratic potential and diffraction, respectively. Specially, compared with the bright soliton solutions previously reported, we eliminate one constraint and obtain more soliton parameters. We give the existence constraints of the dark and bright N solitons, respectively. Choosing the diffraction and gain/loss coefficients, we observe the growth, decay, periodic oscillation, periodic collapse and revival of the dark and bright solitons. Relationships between the BEC time-dependent coefficients and soliton properties are studied. With the help of the asymptotic and graphic analysis, elastic interactions of the dark and bright two solitons are exhibited.

  2. The effect of oil-water partition coefficient on the distribution and cellular uptake of liposome-encapsulated gold nanoparticles.

    PubMed

    Bao, Quan-Ying; Liu, Ai-Yun; Ma, Yu; Chen, Huan; Hong, Jin; Shen, Wen-Bin; Zhang, Can; Ding, Ya

    2016-10-01

    The shape, size, and surface features of nanoparticles greatly influence the structure and properties of resulting hybrid nanosystems. In this work, gold nanoparticles (GNPs) were modified via S-Au covalent bonding by glycol monomethyl ether thioctate with poly(ethylene glycol) methyl ether of different molecular weights (i.e., 350, 550, and 750Da). These modified GNPs (i.e., GNP350, GNP550, and GNP750) showed different oil-water partition coefficients (Kp), as detected using inductively coupled plasma-atomic emission spectroscopy. The different Kp values of the gold conjugates (i.e., 13.98, 2.11, and 0.036 for GNP350, GNP550, and GNP750, respectively) resulted in different conjugate localization within liposomes, as observed by transmission electron microscopy. In addition, the cellular uptake of hybrid liposomes co-encapsulating gold conjugates and Nile red was evaluated using intracellular fluorescence intensity. The results indicated that precise GNP localization in the hydrophilic or hydrophobic liposome cavity could be achieved by regulating the GNP oil-water partition coefficient via surface modification; such localization could further affect the properties and functions of hybrid liposomes, including their cellular uptake profiles. This study furthers the understanding not only of the interaction between liposomes and inorganic nanoparticles but also of adjusting liposome-gold hybrid nanostructure properties via the surface chemistry of gold materials.

  3. Modified Biserial Correlation Coefficients.

    ERIC Educational Resources Information Center

    Kraemer, Helena Chmura

    1981-01-01

    Asymptotic distribution theory of Brogden's form of biserial correlation coefficient is derived and large sample estimates of its standard error obtained. Its relative efficiency to the biserial correlation coefficient is examined. Recommendations for choice of estimator of biserial correlation are presented. (Author/JKS)

  4. Molecular diffusion between walls with adsorption and desorption

    NASA Astrophysics Data System (ADS)

    Levesque, Maximilien; Bénichou, Olivier; Rotenberg, Benjamin

    2013-01-01

    The time dependency of the diffusion coefficient of particles in porous media is an efficient probe of their geometry. The analysis of this quantity, measured, e.g., by nuclear magnetic resonance, can provide rich information pertaining to porosity, pore size distribution, permeability, and surface-to-volume ratio of porous materials. Nevertheless, in numerous if not all practical situations, transport is confined by walls where adsorption and desorption processes may occur. In this article, we derive explicitly the expression of the time-dependent diffusion coefficient between two confining walls in the presence of adsorption and desorption. We show that they strongly modify the time-dependency of the diffusion coefficient, even in this simple geometry. We finally propose several applications, from sorption rates measurements to the use as a reference for numerical implementations for more complex geometries.

  5. The Normal-Theory and Asymptotic Distribution-Free (ADF) Covariance Matrix of Standardized Regression Coefficients: Theoretical Extensions and Finite Sample Behavior.

    PubMed

    Jones, Jeff A; Waller, Niels G

    2015-06-01

    Yuan and Chan (Psychometrika, 76, 670-690, 2011) recently showed how to compute the covariance matrix of standardized regression coefficients from covariances. In this paper, we describe a method for computing this covariance matrix from correlations. Next, we describe an asymptotic distribution-free (ADF; Browne in British Journal of Mathematical and Statistical Psychology, 37, 62-83, 1984) method for computing the covariance matrix of standardized regression coefficients. We show that the ADF method works well with nonnormal data in moderate-to-large samples using both simulated and real-data examples. R code (R Development Core Team, 2012) is available from the authors or through the Psychometrika online repository for supplementary materials.

  6. Recommended Distribution Coefficients, Kd Values, for Special Analysis Risk Calculations Related to Waste Disposal and Tank Closure on the Savannah River Site

    SciTech Connect

    Kaplan, D

    2005-08-31

    The purpose of this document is to provide a technically defensible list of distribution coefficients, or Kd values, for use in performance assessment (PA) and special analysis (SA) calculations on the SRS. Only Kd values for radionuclides that have new information related to them or that have recently been recognized as being important are discussed in this report. Some 150 Kd values are provided in this report for various waste-disposal or tank-closure environments: soil, corrosion in grout, oxidizing grout waste, gravel, clay, and reducing concrete environments. Documentation and justification for the selection of each Kd value is provided.

  7. Determination of distribution coefficient of {sup 137}Cs and {sup 90}Sr in soil from AERE, Savar

    SciTech Connect

    Mollah, A.S.; Ullah, S.M.

    1998-12-31

    The sorption characteristics of {sup 137}Cs and {sup 90}Sr on soil matrix have been studied by the batch technique. The sorption coefficients (K{sub d}) and retardation factor (R{sub f}) have been determined for these radionuclides on soil matrices collected from a number of locations in and around the proposed site for shallow land disposal of low-level radioactive wastes at the Atomic Energy Research Establishment (AERE) campus, Savar. The K{sub d} values varied from 1,278 to 2,156 ml/g for {sup 137}Cs and from 350 to 640 ml/g for {sup 90}Sr. The retardation factors varied from 1,709 to 3,072 for {sup 137}Cs and from 409 to 903 for {sub 90}Sr. The results obtained indicated that the AERE soils have good sorption capacity for {sup 137}Cs and {sup 90}Sr radionuclides. These data could be used in radionuclides transport and safety assessment models.

  8. Investigation kinetics mechanisms of adsorption malachite green onto activated carbon.

    PubMed

    Onal, Y; Akmil-Başar, C; Sarici-Ozdemir, C

    2007-07-19

    Lignite was used to prepare activated carbon (T3K618) by chemical activation with KOH. Pore properties of the activated carbon such as BET surface area, pore volume, pore size distribution, and pore diameter were characterized by t-plot based on N2 adsorption isotherm. BET surface area of activated carbon is determined as 1000 m2/g. Adsorption capacity of malachite green (MG) onto T3K618 activated carbon was investigated in a batch system by considering the effects of various parameters like initial concentration (100, 150 and 200 mg/L) and temperature (25, 40 and 50 degrees C). The adsorption process was relatively fast and equilibrium was reached after about 20 min for 100, 150 mg/L at all adsorption temperature. Equilibrium time for 200 mg/L was determined as 20 min and 40 min at 298, 313 and 323 K, respectively. Simple mass and kinetic models were applied to the experimental data to examine the mechanisms of adsorption and potential rate controlling steps such as external mass transfer, intraparticle diffusion. Pseudo second-order model was found to explain the kinetics of MG adsorption most effectively. It was found that both mass transfer and pore diffusion are important in determining the adsorption rates. The intraparticle diffusion rate constant, external mass transfer coefficient, film and pore diffusion coefficient at various temperatures were evaluated. The activation energy (Ea) was determined as 48.56, 63.16, 67.93 kJ/mol for 100, 150, 200 mg/L, respectively. The Langmiur and Freundlich isotherm were used to describe the adsorption equilibrium studies at different temperatures. Langmiur isotherm shows better fit than Freundlich isotherm in the temperature range studied. The thermodynamic parameters, such as DeltaG degrees, DeltaS and DeltaH degrees were calculated. The thermodynamics of dyes-T3K618 system indicates endothermic process.

  9. Surface modification of activated carbon for enhanced adsorption of perfluoroalkyl acids from aqueous solutions.

    PubMed

    Zhi, Yue; Liu, Jinxia

    2016-02-01

    The objective of the research was to examine the effect of increasing carbon surface basicity on uptake of perfluorooctane sulfonic (PFOS) and carboxylic acids (PFOA) by activated carbon. Granular activated carbons made from coal, coconut shell, wood, and phenolic-polymer-based activated carbon fibers were modified through high-temperature and ammonia gas treatments to facilitate systematical evaluation of the impact of basicity of different origins. Comparison of adsorption isotherms and adsorption distribution coefficients showed that the ammonia gas treatment was more effective than the high-temperature treatment in enhancing surface basicity. The resultant higher point of zero charges and total basicity (measured by total HCl uptake) correlated with improved adsorption affinity for PFOS and PFOA. The effectiveness of surface modification to enhance adsorption varied with carbon raw material. Wood-based carbons and activated carbon fibers showed enhancement by one to three orders of magnitudes while other materials could experience reduction in adsorption towards either PFOS or PFOA.

  10. Chemical and physical properties affecting strontium distribution coefficients of surficial-sediment samples at the Idaho National Engineering and Environmental Laboratory, Idaho

    USGS Publications Warehouse

    Liszewski, M.J.; Rosentreter, J.J.; Miller, Karl E.; Bartholomay, R.C.

    2000-01-01

    The U.S. Geological Survey and Idaho State University, in cooperation with the U.S. Department of Energy, conducted a study to determine strontium distribution coefficients (K(d)s) of surficial sediments at the Idaho National Engineering and Environmental Laboratory (INEEL). Batch experiments using synthesized aqueous solutions were used to determine K(d)s, which describe the distribution of a solute between the solution and solid phase, of 20 surficial-sediment samples from the INEEL. The K(d)s for the 20 surficial-sediment samples ranged from 36 to 275 ml/g. Many properties of both the synthesized aqueous solutions and sediments used in the experiments also were determined. Solution properties determined were initial and equilibrium concentrations of calcium, magnesium, and strontium, pH and specific conductance, and initial concentrations of potassium and sodium. Sediment properties determined were grain-size distribution, bulk mineralogy, whole-rock major-oxide and strontium and barium concentrations, and Brunauer-Emmett-Teller (BET) surface area. Solution and sediment properties were correlated with strontium K(d)s of the 20 surficial sediments using Pearson correlation coefficients. Solution properties with the strongest correlations with strontium K(d)s were equilibrium pH and equilibrium calcium concentration correlation coefficients, 0.6598 and -0.6518, respectively. Sediment properties with the strongest correlations with strontium K(d)s were manganese oxide (MnO), BET surface area, and the >4.75-mm-grain-size fraction correlation coefficients, 0.7054, 0.7022, and -0.6660, respectively. Effects of solution properties on strontium K(d)s were interpreted as being due to competition among similarly charged and sized cations in solution for strontium-sorption sites; effects of sediment properties on strontium K(d)s were interpreted as being surface-area related. Multivariate analyses of these solution and sediment properties resulted in r2 values of 0

  11. Natural experimental charges: an ion-microprobe study of trace element distribution coefficients in glass-rich hornblendite and clinopyroxenite xenoliths

    NASA Astrophysics Data System (ADS)

    Downes, Hilary; Beard, Andrew; Hinton, Richard

    2004-07-01

    Igneous glasses found in hornblende- and clinopyroxene-rich xenoliths represent former melt pools and contain important information about magmatic processes in mafic alkaline magmas. Rare glass-bearing hornblendite and clinopyroxenite xenoliths entrained in intraplate alkali basalts from Germany and Israel contain up to 11% interstitial glass surrounded by euhedral crystals of mafic minerals (hornblende, clinopyroxene, phlogopite). These xenoliths represent natural experimental charges of alkaline magma quenched by rapid eruption whilst crystallising mafic mineral phases. Bulk rock compositions of the xenoliths are basanitic, considered as representing the starting compositions of the natural experiment, whereas the interstitial glasses are chemically more evolved (highly alkaline foidites) as a result of closed system crystallisation of mafic minerals. Ion-probe trace element data for glass and mineral phases (hornblende, clinopyroxene, phlogopite and apatite) yield in situ distribution coefficients ( KDs) between magma and minerals. The results generally confirm distribution coefficients derived from experimental data and from melt-bearing peridotite xenoliths, but tend to be slightly higher, perhaps because of the evolved nature of the melt. Disruption of these xenoliths, which must have been semi-consolidated when entrained, may help to explain the origin of clinopyroxene, amphibole and phlogopite megacrysts that are commonly observed in alkali basalts.

  12. Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.

    PubMed

    Kenney, Ian M; Beckstein, Oliver; Iorga, Bogdan I

    2016-11-01

    All-atom molecular dynamics simulations were used to predict water-cyclohexane distribution coefficients [Formula: see text] of a range of small molecules as part of the SAMPL5 blind prediction challenge. Molecules were parameterized with the transferable all-atom OPLS-AA force field, which required the derivation of new parameters for sulfamides and heterocycles and validation of cyclohexane parameters as a solvent. The distribution coefficient was calculated from the solvation free energies of the compound in water and cyclohexane. Absolute solvation free energies were computed by an established protocol using windowed alchemical free energy perturbation with thermodynamic integration. This protocol resulted in an overall root mean square error in [Formula: see text] of almost 4 log units and an overall signed error of -3 compared to experimental data. There was no substantial overall difference in accuracy between simulating in NVT and NPT ensembles. The signed error suggests a systematic error but the experimental [Formula: see text] data on their own are insufficient to uncover the source of this error. Preliminary work suggests that the major source of error lies in the hydration free energy calculations.

  13. Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field

    NASA Astrophysics Data System (ADS)

    Kenney, Ian M.; Beckstein, Oliver; Iorga, Bogdan I.

    2016-11-01

    All-atom molecular dynamics simulations were used to predict water-cyclohexane distribution coefficients D_{cw} of a range of small molecules as part of the SAMPL5 blind prediction challenge. Molecules were parameterized with the transferable all-atom OPLS-AA force field, which required the derivation of new parameters for sulfamides and heterocycles and validation of cyclohexane parameters as a solvent. The distribution coefficient was calculated from the solvation free energies of the compound in water and cyclohexane. Absolute solvation free energies were computed by an established protocol using windowed alchemical free energy perturbation with thermodynamic integration. This protocol resulted in an overall root mean square error in log D_{cw} of almost 4 log units and an overall signed error of -3 compared to experimental data. There was no substantial overall difference in accuracy between simulating in NVT and NPT ensembles. The signed error suggests a systematic error but the experimental D_{cw} data on their own are insufficient to uncover the source of this error. Preliminary work suggests that the major source of error lies in the hydration free energy calculations.

  14. Evaluation of distribution coefficients and concentration ratios of (90)Sr and (137)Cs in the Techa River and the Miass River.

    PubMed

    Shishkina, E A; Pryakhin, E A; Popova, I Ya; Osipov, D I; Tikhova, Yu; Andreyev, S S; Shaposhnikova, I A; Egoreichenkov, E A; Styazhkina, E V; Deryabina, L V; Tryapitsina, G A; Melnikov, V; Rudolfsen, G; Teien, H-C; Sneve, M K; Akleyev, A V

    2016-07-01

    Empirical data on the behavior of radionuclides in aquatic ecosystems are needed for radioecological modeling, which is commonly used for predicting transfer of radionuclides, estimating doses, and assessing possible adverse effects on species and communities. Preliminary studies of radioecological parameters including distribution coefficients and concentration ratios, for (90)Sr and (137)Cs were not in full agreement with the default values used in the ERICA Tool and the RESRAD BIOTA codes. The unique radiation situation in the Techa River, which was contaminated by long-lived radionuclides ((90)Sr and (137)Cs) in the middle of the last century allows improved knowledge about these parameters for river systems. Therefore, the study was focused on the evaluation of radioecological parameters (distribution coefficients and concentration ratios for (90)Sr and (137)Cs) for the Techa River and the Miass River, which is assumed as a comparison waterbody. To achieve the aim the current contamination of biotic and abiotic components of the river ecosystems was studied; distribution coefficients for (90)Sr and (137)Cs were calculated; concentration ratios of (90)Sr and (137)Cs for three fish species (roach, perch and pike), gastropods and filamentous algae were evaluated. Study results were then compared with default values available for use in the well-known computer codes ERICA Tool and RESRAD BIOTA (when site-specific data are not available). We show that the concentration ratios of (137)Cs in whole fish bodies depend on the predominant type of nutrition (carnivores and phytophagous). The results presented here are useful in the context of improving of tools for assessing concentrations of radionuclides in biota, which could rely on a wider range of ecosystem information compared with the process limited the current versions of ERICA and RESRAD codes. Further, the concentration ratios of (90)Sr are species-specific and strongly dependent on Ca(2+) concentration in

  15. Characterization of 200-UP-1 and 200-ZP-1 Operable Unit Aquifer Sediments and Batch Adsorption Distribution Coefficients for Contaminants of Concern--Fiscal Year 2006 Progress

    SciTech Connect

    Um, Wooyong; Serne, R. Jeffrey

    2006-09-25

    A total of six core samples from 200-UP/ZP-1 OUs and two additional outcrop samples were characterized during FY2006 by PNNL. One sample (C4971) was identified as slough and not used, but the five other samples identified as intact core samples were used for further analyses. The C4977 sample is gravel-sandy silt and C4990 samples are fine-sandy silt from the Ringold formation. Although the sediments from these two boreholes have similar mineralogical composition, C4990 samples show higher values of Fe oxide content, clay/silt content, and surface area compared those in C4977. The measured Tc Kd values ranged 0–0.2 mg/L for both samples, while U(VI) Kd for C4990 (4.23 mg/L) is much higher than that for C4977 (0.76 mg/L). A key finding from the Kd measurements is that detailed sediment and pore water characterization is necessary to understand the variation in Kd values seen in the empirical batch tests. Without the ancillary characterization of the sediments and pore waters, one might form misleading interpretations of the mechanisms that control the Kd values. Thus, physical, geochemical, and hydrological characterization of the sediments and pore waters should be conducted to increase our understanding of the site-specific Kd measurements. More details for methods and results will be provided in the formal technical report in FY 2007.

  16. Water-solvent partition coefficients and Delta Log P values as predictors for blood-brain distribution; application of the Akaike information criterion.

    PubMed

    Abraham, Michael H; Acree, William E; Leo, Albert J; Hoekman, David; Cavanaugh, Joseph E

    2010-05-01

    It is shown that log P values for water-alkane or water-cyclohexane partitions, and the corresponding Delta log P values when used as descriptors for blood-brain distribution, as log BB, yield equations with very poor correlation coefficients but very good standard deviations, S from 0.25 to 0.33 log units. Using quite large data sets, we have verified that similar S-values apply to predictions of log BB. A suggested model, based on log P for water-dodecane and water-hexadecane partition coefficients, has 109 data points and a fitted S = 0.254 log units. It is essential to include in the model an indicator variable for volatile compounds, and an indicator variable for drugs that contain the carboxylic group. A similar equation based on water-chloroform partition coefficients has 83 data points and a fitted S = 0.287 log units. We can find no causal connection between these log P values and log BB in terms of correlation or in terms of chemical similarity, but conclude that the log P descriptor will yield excellent predictions of log BB provided that predictions are within the chemical space of the compounds used to set up the model. We also show that model based on log P(octanol) and an Abraham descriptor provides a simple and easy method of predicting log BB with an error of no more than 0.31 log units. We have used the Akaike information criterion to investigate the most economic models for log BB.

  17. Soil-soil solution distribution coefficient of soil organic matter is a key factor for that of radioiodide in surface and subsurface soils.

    PubMed

    Unno, Yusuke; Tsukada, Hirofumi; Takeda, Akira; Takaku, Yuichi; Hisamatsu, Shun'ichi

    2017-04-01

    We investigated the vertical distribution of the soil-soil-solution distribution coefficients (Kd) of (125)I, (137)Cs, and (85)Sr in organic-rich surface soil and organic-poor subsurface soil of a pasture and an urban forest near a spent-nuclear-fuel reprocessing plant in Rokkasho, Japan. Kd of (137)Cs was highly correlated with water-extractable K(+). Kd of (85)Sr was highly correlated with water-extractable Ca(2+) and SOC. Kd of (125)I(-) was low in organic-rich surface soil, high slightly below the surface, and lowest in the deepest soil. This kinked distribution pattern differed from the gradual decrease of the other radionuclides. The thickness of the high-(125)I(-)Kd middle layer (i.e., with high radioiodide retention ability) differed between sites. Kd of (125)I(-) was significantly correlated with Kd of soil organic carbon. Our results also showed that the layer thickness is controlled by the ratio of Kd-OC between surface and subsurface soils. This finding suggests that the addition of SOC might prevent further radioiodide migration down the soil profile. As far as we know, this is the first report to show a strong correlation of a soil characteristic with Kd of (125)I(-). Further study is needed to clarify how radioiodide is retained and migrates in soil.

  18. New best estimates for radionuclide solid-liquid distribution coefficients in soils. Part 3: miscellany of radionuclides (Cd, Co, Ni, Zn, I, Se, Sb, Pu, Am, and others).

    PubMed

    Gil-García, C; Tagami, K; Uchida, S; Rigol, A; Vidal, M

    2009-09-01

    New best estimates for the solid-liquid distribution coefficient (K(d)) for a set of radionuclides are proposed, based on a selective data search and subsequent calculation of geometric means. The K(d) best estimates are calculated for soils grouped according to the texture and organic matter content. For a limited number of radionuclides this is extended to consider soil cofactors affecting soil-radionuclide interaction, such as pH, organic matter content, and radionuclide chemical speciation. Correlations between main soil properties and radionuclide K(d) are examined to complete the information derived from the best estimates with a rough prediction of K(d) based on soil parameters. Although there are still gaps for many radionuclides, new data from recent studies improve the calculation of K(d) best estimates for a number of radionuclides, such as selenium, antimony, and iodine.

  19. The vertical distribution of the beam attenuation coefficient and its correlation to the particulate organic carbon in the north South China Sea

    NASA Astrophysics Data System (ADS)

    Cui, Wansong; Wang, Difeng; Gong, Fang; Bai, Yan; Zhang, Lin; Zhu, Qiankun; Chen, Peng

    2016-10-01

    The beam attenuation coefficient (c), an inherent optical property of water, can provide information about the particulate matter in the water. In this study, the vertical distribution of the particulate beam attenuation coefficient at 660 nm (cp(660)) and its correlation to the particulate organic carbon (POC) and chlorophyll a (Chl-a) concentrations in the north South China Sea (NSCS), was investigated based on the in situ data from two cruises covering the summer and autumn seasons during 2009-2010year. The results showed that in summer, the profiles of cp(660) at the near shore stations were generally well vertical mixed, except at the bottom layer where cp(660) sharply increased due to sediment resuspension. However, in the slope and basin, the profiles of cp(660) had the peak value in the subsurface layer, and the depth of maximum increased with the increasing of the water depth. The subsurface maximum of the cp(660) was corresponding to the subsurface maximum Chl-a in the shelf and basin in the NSCS in summer. In autumn, the depth profile of cp(660) was also well mixed in the near shore, similar as it in summer. In the basin, unlike the subsurface maximum in summer, cp(660) had the decreasing trend with the increasing of depth in most stations in autumn. The spatial distribution pattern of the surface cp(660) was similar in the two seasons, with high values in near shore and low values in the shelf and basin. This was mainly attributed to the river and terrigenous organic materials. There were good correlations between cp(660) and POC in both seasons, except some near shore stations with high sediment resuspension. That made the possibility of estimating the POC profile using the cp(660), and further calculating the vertical structure with satellite-derived surface POC.

  20. The development of a high-throughput measurement method of octanol/water distribution coefficient based on hollow fiber membrane solvent microextraction technique.

    PubMed

    Bao, James J; Liu, Xiaojing; Zhang, Yong; Li, Youxin

    2014-09-15

    This paper describes the development of a novel high-throughput hollow fiber membrane solvent microextraction technique for the simultaneous measurement of the octanol/water distribution coefficient (logD) for organic compounds such as drugs. The method is based on a designed system, which consists of a 96-well plate modified with 96 hollow fiber membrane tubes and a matching lid with 96 center holes and 96 side holes distributing in 96 grids. Each center hole was glued with a sealed on one end hollow fiber membrane tube, which is used to separate the aqueous phase from the octanol phase. A needle, such as microsyringe or automatic sampler, can be directly inserted into the membrane tube to deposit octanol as the accepted phase or take out the mixture of the octanol and the drug. Each side hole is filled with aqueous phase and could freely take in/out solvent as the donor phase from the outside of the hollow fiber membranes. The logD can be calculated by measuring the drug concentration in each phase after extraction equilibrium. After a comprehensive comparison, the polytetrafluoroethylene hollow fiber with the thickness of 210 μm, an extraction time of 300 min, a temperature of 25 °C and atmospheric pressure without stirring are selected for the high throughput measurement. The correlation coefficient of the linear fit of the logD values of five drugs determined by our system to reference values is 0.9954, showed a nice accurate. The -8.9% intra-day and -4.4% inter-day precision of logD for metronidazole indicates a good precision. In addition, the logD values of eight drugs were simultaneously and successfully measured, which indicated that the 96 throughput measure method of logD value was accurate, precise, reliable and useful for high throughput screening.

  1. Generalized random sequential adsorption

    NASA Astrophysics Data System (ADS)

    Tarjus, G.; Schaaf, P.; Talbot, J.

    1990-12-01

    Adsorption of hard spherical particles onto a flat uniform surface is analyzed by using generalized random sequential adsorption (RSA) models. These models are defined by releasing the condition of immobility present in the usual RSA rules to allow for desorption or surface diffusion. Contrary to the simple RSA case, generalized RSA processes are no longer irreversible and the system formed by the adsorbed particles on the surface may reach an equilibrium state. We show by using a distribution function approach that the kinetics of such processes can be described by means of an exact infinite hierarchy of equations reminiscent of the Kirkwood-Salsburg hierarchy for systems at equilibrium. We illustrate the way in which the systems produced by adsorption/desorption and by adsorption/diffusion evolve between the two limits represented by ``simple RSA'' and ``equilibrium'' by considering approximate solutions in terms of truncated density expansions.

  2. Effect of experimental technique on the determination of strontium distribution coefficients of a surficial sediment from the Idaho National Engineering Laboratory, Idaho

    USGS Publications Warehouse

    Hemming, C.H.; Bunde, R.L.; Liszewski, M.J.; Rosentreter, J.J.; Welhan, J.

    1997-01-01

    The effect of experimental technique on strontium distribution coefficients (K(d)'s) was determined as part of an investigation of strontium geochemical transport properties of surficial sediment from the Idaho National Engineering Laboratory, Idaho. The investigation was conducted by the U.S. Geological Survey and Idaho State University, in cooperation with the U.S. Department of Energy. Batch experiments were conducted to quantify the effect of different experimental techniques on experimentally derived strontium K(d)'s at a fixed pH of 8.0. Combinations of three variables were investigated: method of sample agitation (rotating-mixer and shaker table), ratio of the mass-of-sediment to the volume-of-reaction-solution (1:2 and 1:20), and method of sediment preparation (crushed and non-crushed). Strontium K(d)'s ranged from 11 to 23 mlg-1 among all three experimental variables examined. Strontium K(d)'s were bimodally grouped around 12 and 21 mlg-1. Among the three experimental variables examined, the mass-to-volume ratio appeared to be the only one that could account for this bimodal distribution. The bimodal distribution of the derived strontium K(d)'s may occur because the two different mass-to-volume ratios represent different natural systems. The high mass-to-volume ratio of 1:2 models a natural system, such as an aquifer, in which there is an abundance of favorable sorption sites relative to the amount of strontium in solution. The low mass-to-volume ratio of 1:20 models a natural system, such as a stream, in which the relative amount of strontium in solution exceeds the favorable surface sorption site concentration. Except for low mass-to-volume ratios of non-crushed sediment using a rotating mixer, the method of agitation and sediment preparation appears to have little influence on derived strontium K(d)'s.The effect of experimental technique on strontium distribution coefficients (Kd's) was determined as part of an investigation of strontium geochemical

  3. Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules

    NASA Astrophysics Data System (ADS)

    Chung, Kee-Choo; Park, Hwangseo

    2016-11-01

    The performance of the extended solvent-contact model has been addressed in the SAMPL5 blind prediction challenge for distribution coefficient (LogD) of drug-like molecules with respect to the cyclohexane/water partitioning system. All the atomic parameters defined for 41 atom types in the solvation free energy function were optimized by operating a standard genetic algorithm with respect to water and cyclohexane solvents. In the parameterizations for cyclohexane, the experimental solvation free energy (Δ G sol ) data of 15 molecules for 1-octanol were combined with those of 77 molecules for cyclohexane to construct a training set because Δ G sol values of the former were unavailable for cyclohexane in publicly accessible databases. Using this hybrid training set, we established the LogD prediction model with the correlation coefficient ( R), average error (AE), and root mean square error (RMSE) of 0.55, 1.53, and 3.03, respectively, for the comparison of experimental and computational results for 53 SAMPL5 molecules. The modest accuracy in LogD prediction could be attributed to the incomplete optimization of atomic solvation parameters for cyclohexane. With respect to 31 SAMPL5 molecules containing the atom types for which experimental reference data for Δ G sol were available for both water and cyclohexane, the accuracy in LogD prediction increased remarkably with the R, AE, and RMSE values of 0.82, 0.89, and 1.60, respectively. This significant enhancement in performance stemmed from the better optimization of atomic solvation parameters by limiting the element of training set to the molecules with experimental Δ G sol data for cyclohexane. Due to the simplicity in model building and to low computational cost for parameterizations, the extended solvent-contact model is anticipated to serve as a valuable computational tool for LogD prediction upon the enrichment of experimental Δ G sol data for organic solvents.

  4. Adsorption and co-adsorption of diclofenac and Cu(II) on calcareous soils.

    PubMed

    Graouer-Bacart, Mareen; Sayen, Stéphanie; Guillon, Emmanuel

    2016-02-01

    Pharmaceuticals are emerging contaminants and their presence in different compartments of the environment has been detected in many countries. In this study, laboratory batch experiments were conducted to characterize the adsorption of diclofenac, a widely used non-steroidal anti-inflammatory drug, on six calcareous soils. The adsorption of diclofenac was relatively low, which may lead to a risk of groundwater contamination and plant uptake. A correlation between the soil-water distribution coefficient Kd and soil characteristics has been highlighted. Indeed, diclofenac adsorption as a function of soil organic matter content (% OM) and Rt=% CaCO3/% OM was successfully described through a simple empirical model, indicating the importance of considering the inhibiting effect of CaCO3 on OM retention properties for a better assessment of diclofenac fate in the specific case of calcareous soils. The simultaneous co-adsorption of diclofenac and copper - a ubiquitous pollutant in the environment - at the water/soil interface, was also investigated. It appeared quite unexpectedly that copper did not have a significant influence on diclofenac retention.

  5. The impact of plutonium speciation on the distribution coefficients in a sediment-sea water system, and radiological assessment of doses to humans.

    PubMed

    Skipperud, L; Oughton, D H; Salbu, B

    2000-08-01

    When radionuclides are released from a source into the marine environment, the assessment of long term consequences to humans depends on information on the source term, transport in water, interactions with sediments (KD) and biological uptake (CF). Sensitivity analysis of assessment models demonstrates that KD is one of the most sensitive parameters contributing to large uncertainties in the assessment. Furthermore, the interaction of Pu-species with sediments is a time and temperature dependent process. The distribution coefficient, Bq kg(-1) sediment per Bq L(-1) sea water, increases with time until pseudo-equilibrium/equilibrium is reached (KD). Thus, the contact time between contaminated sea water and sediments should be taken into account in dispersion and dose assessment models. In the present work, dynamic tracer experiments have been performed where different Pu-species are added to a sediment-sea water system to obtain information on KD's. After a defined contact time, the samples have been sequentially extracted to determine mobile and bound fractions. The results indicate that the distribution coefficient, KD, for plutonium depends on Pu-species in question. Thus, sediments act as a sink for Pu(III, IV) (high KD), while Pu(III, IV)-organic and Pu(V, VI) should be considered more mobile (low KD). Furthermore, the interaction with inert fractions obtained from sequential extraction depends less on Pu-species but increase with time. For short time interactions, species-specific time functions rather than KD constants should be applied in assessment models. When the accepted KD (10(5) L kg(-1)) is implemented in the model, the estimated collective dose is about 8 x 10(-4) person-Sv, i.e., a factor of about 2 lower than for Pu(III, IV)-organic and Pu(V, VI). So changes in KD have an impact on the assessment of collective dose received from a potential release of plutonium from fallout, reactor accidents, etc., which underlines the need for more detailed

  6. Adsorption of organic chemicals in soils.

    PubMed Central

    Calvet, R

    1989-01-01

    This paper presents a review on adsorption of organic chemicals on soils sediments and their constituents. The first part of this review deals with adsorption from gas and liquid phases and gives a discussion on the physical meaning of the shape of adsorption isotherms. Results show that no general rules can be proposed to describe univocally the relation between the shape of isotherms and the nature of adsorbate-adsorbent system. Kinetics of adsorption is discussed through the description of various models. Theoretical developments exist both for the thermodynamics and the kinetics of adsorption, but there is a strong need for experimental results. Possible adsorption mechanisms are ion exchange, interaction with metallic cations, hydrogen bonds, charge transfers, and London-van der Waals dispersion forces/hydrophobic effect. However, direct proofs of a given mechanism are rare. Several factors influence adsorption behavior. Electronic structure of adsorbed molecules, properties of adsorbents, and characteristics of the liquid phase are discussed in relation to adsorption. Such properties as water solubility, organic carbon content of adsorbing materials, and the composition of the liquid phase are particularly important. Evaluation of adsorption can be obtained through either laboratory measurements or use of several correlations. Adsorption measurements must be interpreted, taking into account treatment of adsorbent materials, experimental conditions, and secondary phenomena such as degradations. Correlations between adsorption coefficients and water-octanol partition coefficient or water solubility are numerous. They may be useful tools for prediction purposes. Relations with transport, bioavailability, and degradation are described. PMID:2695323

  7. Adsorption of tetracycline on soil and sediment: effects of pH and the presence of Cu(II).

    PubMed

    Zhang, Zheyun; Sun, Ke; Gao, Bo; Zhang, Guixiang; Liu, Xitao; Zhao, Ye

    2011-06-15

    Tetracycline (TC) is frequently detected in the environment, however, knowledge on the environmental fate and transport of TC is still limited. Batch adsorption experiments of TC by soil and sediment samples were conducted. The distribution of charge and electrostatic potential of individual atoms of various TC species in the aqueous solution were determined using MOPAC version 0.034 W program in ChemBio3D Ultra software. Most of the adsorption isotherms on the soil, river and marine sediments were well fitted with the Freundlich and Polanyi-Manes (PMM) models. The single point organic carbon (OC)-normalized adsorption distribution coefficients (K(OC)) and PMM saturated adsorption capacity (Q(OC)(0)) values of TC were associated with the mesopore volume and clay content to a greater extent, indicating the mesopore volume of the soil and sediments and their clay content possibly influenced the fate and transport of TC in the natural environment. The adsorption of TC on soil and sediments strongly depended on the pH and presence of Cu(II). The presence of Cu(II) facilitated TC adsorption on soil and sediments at low pH (pH<5), possibly due to the metallic complexation and surface-bridging mechanism by Cu(II) adsorption on soil and sediments. The cation exchange interaction, metallic complexation and Coulombic interaction of mechanisms for adsorption of TC to soils and sediments were further supported by quantum chemical calculation of various TC species in different pH.

  8. The Applicability of the Distribution Coefficient, KD, Based on Non-Aggregated Particulate Samples from Lakes with Low Suspended Solids Concentrations

    PubMed Central

    Gormley-Gallagher, Aine Marie; Douglas, Richard William; Rippey, Brian

    2015-01-01

    Separate phases of metal partitioning behaviour in freshwater lakes that receive varying degrees of atmospheric contamination and have low concentrations of suspended solids were investigated to determine the applicability of the distribution coefficient, KD. Concentrations of Pb, Ni, Co, Cu, Cd, Cr, Hg and Mn were determined using a combination of filtration methods, bulk sample collection and digestion and Inductively Coupled Plasma-Mass Spectrometry (ICP-MS). Phytoplankton biomass, suspended solids concentrations and the organic content of the sediment were also analysed. By distinguishing between the phytoplankton and (inorganic) lake sediment, transient variations in KD were observed. Suspended solids concentrations over the 6-month sampling campaign showed no correlation with the KD (n = 15 for each metal, p > 0.05) for Mn (r2 = 0.0063), Cu (r2 = 0.0002, Cr (r2 = 0.021), Ni (r2 = 0.0023), Cd (r2 = 0.00001), Co (r2 = 0.096), Hg (r2 = 0.116) or Pb (r2 = 0.164). The results implied that colloidal matter had less opportunity to increase the dissolved (filter passing) fraction, which inhibited the spurious lowering of KD. The findings conform to the increasingly documented theory that the use of KD in modelling may mask true information on metal partitioning behaviour. The root mean square error of prediction between the directly measured total metal concentrations and those modelled based on the separate phase fractions were ± 3.40, 0.06, 0.02, 0.03, 0.44, 484.31, 80.97 and 0.1 μg/L for Pb, Cd, Mn, Cu, Hg, Ni, Cr and Co respectively. The magnitude of error suggests that the separate phase models for Mn and Cu can be used in distribution or partitioning models for these metals in lake water. PMID:26200885

  9. Isotherms for adsorption of cellobiohydrolase I and II from Trichoderma reesei on microcrystalline cellulose

    SciTech Connect

    Medve, J.; Tjerneld, F.; Stahlberg, J.

    1997-04-01

    Adsorption to microcrystalline cellulose (Avicel) of pure cellobiohydrolase I and II (CBH I and CBH II) from Trichoderma reesei has been studied. Adsorption isotherms of the enzymes were measured at 4{degree}C using CBH I and CBH II alone and in reconstituted equimolar mixtures. Several models (Langmuir, Freundlich, Temkin, Jovanovic) were tested to describe the experimental adsorption isotherms. The isotherms did not follow the basic (one site) Langmuir equation that has often been used to describe adsorption isotherms of cellulases; correlation coefficients (R{sup 2}) were only 0.926 and 0.947, for CBH I and II, respectively. The experimental isotherms were best described by a model of Langmuir type with two adsorption sites and by a combined Langmuir-Freundlich model (analogous to the Hill equation); using these models the correlation coefficients were in most cases higher than 0.995. Apparent binding parameters derived from the two sites Langmuir model indicated stronger binding of CBH II compared to CBH I; the distribution coefficients were 20.7 and 3.7 L/g for the two enzymes, respectively. The binding capacity was higher for CBH I than for CBH II. The isotherms when analyzed with the combined model indicated presence of unequal binding sites on cellulose and/or negative cooperativity in the binding of the enzyme molecules. 39 refs., 3 figs., 3 tabs.

  10. Dipole oscillator strength distributions with improved high-energy behavior: Dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited

    NASA Astrophysics Data System (ADS)

    Kumar, Ashok; Thakkar, Ajit J.

    2010-02-01

    The construction of the dipole oscillator strength distribution (DOSD) from theoretical and experimental photoabsorption cross sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and molar refractivity data is a well-established technique that has been successfully applied to more than 50 species. Such DOSDs are insufficiently accurate at large photon energies. A novel iterative procedure is developed that rectifies this deficiency by using the high-energy asymptotic behavior of the dipole oscillator strength density as an additional constraint. Pilot applications are made for the neon, argon, krypton, and xenon atoms. The resulting DOSDs improve the agreement of the predicted S2 and S1 sum rules with ab initio calculations while preserving the accuracy of the remainder of the moments. Our DOSDs exploit new and more accurate experimental data. Improved estimates of dipole properties for these four atoms and of dipole-dipole C6 and triple-dipole C9 dispersion coefficients for the interactions among them are reported.

  11. Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields

    NASA Astrophysics Data System (ADS)

    Kamath, Ganesh; Kurnikov, Igor; Fain, Boris; Leontyev, Igor; Illarionov, Alexey; Butin, Oleg; Olevanov, Michael; Pereyaslavets, Leonid

    2016-11-01

    We present the performance of blind predictions of water—cyclohexane distribution coefficients for 53 drug-like compounds in the SAMPL5 challenge by three methods currently in use within our group. Two of them utilize QMPFF3 and ARROW, polarizable force-fields of varying complexity, and the third uses the General Amber Force-Field (GAFF). The polarizable FF's are implemented in an in-house MD package, Arbalest. We find that when we had time to parametrize the functional groups with care (batch 0), the polarizable force-fields outperformed the non-polarizable one. Conversely, on the full set of 53 compounds, GAFF performed better than both QMPFF3 and ARROW. We also describe the torsion-restrain method we used to improve sampling of molecular conformational space and thus the overall accuracy of prediction. The SAMPL5 challenge highlighted several drawbacks of our force-fields, such as our significant systematic over-estimation of hydrophobic interactions, specifically for alkanes and aromatic rings.

  12. Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: A partially perturbative density functional theory study

    NASA Astrophysics Data System (ADS)

    Peng, Bo; Yu, Yang-Xin

    2009-10-01

    The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

  13. A weighted bootstrap method for the determination of probability density functions of freshwater distribution coefficients (Kds) of Co, Cs, Sr and I radioisotopes.

    PubMed

    Durrieu, G; Ciffroy, P; Garnier, J-M

    2006-11-01

    The objective of the study was to provide global probability density functions (PDFs) representing the uncertainty of distribution coefficients (Kds) in freshwater for radioisotopes of Co, Cs, Sr and I. A comprehensive database containing Kd values referenced in 61 articles was first built and quality scores were affected to each data point according to various criteria (e.g. presentation of data, contact times, pH, solid-to-liquid ratio, expert judgement). A weighted bootstrapping procedure was then set up in order to build PDFs, in such a way that more importance is given to the most relevant data points (i.e. those corresponding to typical natural environments). However, it was also assessed that the relevance and the robustness of the PDFs determined by our procedure depended on the number of Kd values in the database. Owing to the large database, conditional PDFs were also proposed, for site studies where some parametric information is known (e.g. pH, contact time between radionuclides and particles, solid-to-liquid ratio). Such conditional PDFs reduce the uncertainty on the Kd values. These global and conditional PDFs are useful for end-users of dose models because the uncertainty and sensitivity of Kd values are taking into account.

  14. Correlation between octanol/water and liposome/water distribution coefficients and drug absorption of a set of pharmacologically active compounds.

    PubMed

    Esteves, Freddy; Moutinho, Carla; Matos, Carla

    2013-06-01

    Absorption and consequent therapeutic action are key issues in the development of new drugs by the pharmaceutical industry. In this sense, different models can be used to simulate biological membranes to predict the absorption of a drug. This work compared the octanol/water and the liposome/water models. The parameters used to relate the two models were the distribution coefficients between liposomes and water and octanol and water and the fraction of drug orally absorbed. For this study, 66 drugs were collected from literature sources and divided into four groups according to charge and ionization degree: neutral; positively charged; negatively charged; and partially ionized/zwitterionic. The results show a satisfactory linear correlation between the octanol and liposome systems for the neutral (R²= 0.9324) and partially ionized compounds (R²= 0.9367), contrary to the positive (R²= 0.4684) and negatively charged compounds (R²= 0.1487). In the case of neutral drugs, results were similar in both models because of the high fraction orally absorbed. However, for the charged drugs (positively, negatively, and partially ionized/zwitterionic), the liposomal model has a more-appropriate correlation with absorption than the octanol model. These results show that the neutral compounds only interact with membranes through hydrophobic bonds, whereas charged drugs favor electrostatic interactions established with the liposomes. With this work, we concluded that liposomes may be a more-appropriate biomembrane model than octanol for charged compounds.

  15. Diffusion coefficients of Fokker-Planck equation for rotating dust grains in a fusion plasma

    SciTech Connect

    Bakhtiyari-Ramezani, M. Alinejad, N.; Mahmoodi, J.

    2015-11-15

    In the fusion devices, ions, H atoms, and H{sub 2} molecules collide with dust grains and exert stochastic torques which lead to small variations in angular momentum of the grain. By considering adsorption of the colliding particles, thermal desorption of H atoms and normal H{sub 2} molecules, and desorption of the recombined H{sub 2} molecules from the surface of an oblate spheroidal grain, we obtain diffusion coefficients of the Fokker-Planck equation for the distribution function of fluctuating angular momentum. Torque coefficients corresponding to the recombination mechanism show that the nonspherical dust grains may rotate with a suprathermal angular velocity.

  16. A review of the distribution coefficients of trace elements in soils: influence of sorption system, element characteristics, and soil colloidal properties.

    PubMed

    Shaheen, Sabry M; Tsadilas, Christos D; Rinklebe, Jörg

    2013-12-01

    Knowledge about the behavior and reactions of separate soil components with trace elements (TEs) and their distribution coefficients (Kds) in soils is a key issue in assessing the mobility and retention of TEs. Thus, the fate of TEs and the toxic risk they pose depend crucially on their Kd in soil. This article reviews the Kd of TEs in soils as affected by the sorption system, element characteristics, and soil colloidal properties. The sorption mechanism, determining factors, favorable conditions, and competitive ions on the sorption and Kd of TEs are also discussed here. This review demonstrates that the Kd value of TEs does not only depend on inorganic and organic soil constituents, but also on the nature and characteristics of the elements involved as well as on their competition for sorption sites. The Kd value of TEs is mainly affected by individual or competitive sorption systems. Generally, the sorption in competitive systems is lower than in mono-metal sorption systems. More strongly sorbed elements, such as Pb and Cu, are less affected by competition than mobile elements, such as Cd, Ni, and Zn. The sorption preference exhibited by soils for elements over others may be due to: (i) the hydrolysis constant, (ii) the atomic weight, (iii) the ionic radius, and subsequently the hydrated radius, and (iv) its Misono softness value. Moreover, element concentrations in the test solution mainly affect the Kd values. Mostly, values of Kd decrease as the concentration of the included cation increases in the test solution. Additionally, the Kd of TEs is controlled by the sorption characteristics of soils, such as pH, clay minerals, soil organic matter, Fe and Mn oxides, and calcium carbonate. However, more research is required to verify the practical utilization of studying Kd of TEs in soils as a reliable indicator for assessing the remediation process of toxic metals in soils and waters.

  17. Distribution coefficients (Kd) of strontium and significance of oxides and organic matter in controlling its partitioning in coastal regions of Japan.

    PubMed

    Takata, Hyoe; Tagami, Keiko; Aono, Tatsuo; Uchida, Shigeo

    2014-08-15

    The Fukushima Daiichi Nuclear Power Plant accident in March 2011 resulted in the release of large quantities of a long-lived radioactive strontium (i.e. (90)Sr; half-life: 28.8 y) into the coastal areas of Japan. (90)Sr release was dispersed and mixed into the water column, and will eventually be deposited into sediment. Because factors controlling seawater-sediment partitioning in the coastal marine environments are not fully understood, we developed seawater-sediment distribution coefficients, Kd (L/kg), for Sr in coastal regions of Japan by means of sediment-water partitioning experiments. (85)Sr was used as a radiotracer and conditions were designed to mimic the environmental systems of the sampling sites as closely as possible. Experimentally determined Kd values (Kd-ex) varied between 0.3 and 3.3 L/kg (mean, 1.4 L/kg), and the variation in Kd-ex was attributed to the percentage of Sr in the exchangeable fraction in the sediment. Kd-ex values were used, along with the measured concentrations of (88)Sr, a stable naturally occurring Sr isotope in seawater and sediment, to estimate the concentrations of exchangeable Sr in the sediment. Estimates ranged from 2.1 to 24.3 μg/kg, or 1.3-15.7% of the total (88)Sr concentration in the sediment. Significant correlations existed between the estimated concentrations of exchangeable Sr, and the organic matter and the oxide/hydrous oxide contents. When organic contents were greater than 0.38%, Sr binds to organic surface sites more strongly than to the other sites. Results indicate that binding of Sr to the surface of sedimentary particles was influenced by grain size, iron and manganese oxides, and organic matter. Furthermore, the information presented here could be useful to estimate Kd values for anthropogenic (90)Sr in sediment in the coastal marine environment.

  18. Visualization and Measurement of Adsorption/Desorption Process of Ethanol in Activated Carbon Adsorber

    NASA Astrophysics Data System (ADS)

    Asano, Hitoshi; Murata, Kenta; Takenaka, Nobuyuki; Saito, Yasushi

    Adsorption refrigerator is one of the efficient tools for waste heat recovery, because the system is driven by heat at relative low temperature. However, the coefficient of performance is low due to its batch operation and the heat capacity of the adsorber. In order to improve the performance, it is important to optimize the configuration to minimize the amount of driving heat, and to clarify adsorption/desorption phenomena in transient conditions. Neutron radiography was applied to visualize and measure the adsorption amount distribution in an adsorber. The visualization experiments had been performed at the neutron radiography facility of E-2 port of Kyoto University Research Reactor. Activated carbon and ethanol were used as the adsorbent and refrigerant. From the acquired radiographs, adsorption amount was quantitatively measured by applying the umbra method using a checkered neutron absorber with boron powder. Then, transient adsorption and desorption processes of a rectangular adsorber with 84 mm in width, 50 mm in height and 20 mm in depth were visualized. As the result, the effect of fins in the adsorbent layer on the adsorption amount distribution was clearly visualized.

  19. Experimental study of the water depth and rainfall intensity effects on the bed roughness coefficient used in distributed urban drainage models

    NASA Astrophysics Data System (ADS)

    Fraga, Ignacio; Cea, Luis; Puertas, Jerónimo

    2013-11-01

    Variability of roughness coefficients with water depth and rainfall is studied.Experimental measurements and numerical calibration are performed.Results show bed friction variations, not well captured by any standard formulation.

  20. Effects of Porous Polystyrene Resin Parameters on Candida antarctica Lipase B Adsorption, Distribution, and Polyester Synthesis Activity

    SciTech Connect

    Chen,B.; Miller, M.; Gross, R.

    2007-01-01

    Polystyrene resins with varied particle sizes (35 to 350-600 {mu}m) and pore diameters (300-1000 {angstrom}) were employed to study the effects of immobilization resin particle size and pore diameter on Candida antarctica Lipase B (CALB) loading, distribution within resins, fraction of active sites, and catalytic properties for polyester synthesis. CALB adsorbed rapidly (saturation time {<=}4 min) for particle sizes 120 {mu}m (pore size = 300 {angstrom}). Infrared microspectroscopy showed that CALB forms protein loading fronts regardless of resin particle size at similar enzyme loadings ({approx}8%). From the IR images, the fractions of total surface area available to the enzyme are 21, 33, 35, 37, and 88% for particle sizes 350-600, 120, 75, 35 {mu}m (pore size 300 {angstrom}), and 35 {mu}m (pore size 1000 {angstrom}), respectively. Titration with methyl p-nitrophenyl n-hexylphosphate (MNPHP) showed that the fraction of active CALB molecules adsorbed onto resins was {approx}60%. The fraction of active CALB molecules was invariable as a function of resin particle and pore size. At {approx}8% (w/w) CALB loading, by increasing the immobilization support pore diameter from 300 to 1000 {angstrom}, the turnover frequency (TOF) of {var_epsilon}-caprolactone ({var_epsilon}-CL) to polyester increased from 12.4 to 28.2 s{sup -1}. However, the {var_epsilon}-CL conversion rate was not influenced by changes in resin particle size. Similar trends were observed for condensation polymerizations between 1,8-octanediol and adipic acid. The results herein are compared to those obtained with a similar series of methyl methacrylate resins, where variations in particle size largely affected CALB distribution within resins and catalyst activity for polyester synthesis.

  1. Étude par chromatographie gazeuse inverse, à concentration finie, des propriétés de surface d'échantillons obtenus par traitement thermique de la goethite : distribution des sites d'adsorption des alcanes

    NASA Astrophysics Data System (ADS)

    Brendlé, E.; Balard, H.; Papirer, E.

    1998-07-01

    Inverse Gas Chromatography (IGC), at finite concentration conditions, was applied for the evaluation of the surface properties of hematite samples obtained by heat treatment of goethite. From the alkane adsorption isotherms, the distribution of surface sites according to the adsorption energy is determined. It is shown that the surface of hematite undergoes significant changes when heated up to 500 circC. La chromatographie Gazeuse Inverse (CGI), à concentration finie, a été utilisée pour évaluer les propriétés de surface d'échantillons d'hématite obtenus par traitement thermique de la goethite. A partir des isothermes d'adsorption des alcanes, on détermine la courbe de distribution des sites de surface en fonction de l'énergie d'adsorption de molécules sondes. On montre que ces courbes évoluent en fonction du traitement thermique de la goethite et traduisent une importante modification de surface de l'hématite formée après un chauffage à 500 circC.

  2. Factors affecting the adsorption of xenon on activated carbon

    SciTech Connect

    Underhill, D.W.; DiCello, D.C.; Scaglia, L.A.; Watson, J.A.

    1986-08-01

    The presence of water vapor was found to interfere strongly with the dynamic adsorption of /sup 133/Xe on coconut-base activated charcoal. The percent loss in the xenon adsorption coefficient was similar to values reported earlier for the adsorption of krypton on humidified charcoal. Attempts to increase the adsorption of xenon by (a) using a petroleum-based adsorbent with an extremely high surface area and (b) by impregnation of the adsorbent with iodine were not successful.

  3. Ibuprofen adsorption in four agricultural volcanic soils.

    PubMed

    Estevez, Esmeralda; Hernandez-Moreno, Jose Manuel; Fernandez-Vera, Juan Ramon; Palacios-Diaz, Maria Pino

    2014-01-15

    Ibuprofen (IB) is a high environmental risk drug and one of the most frequently prescribed in human medicine. Recently, IB has been detected in Gran Canaria in reclaimed water for irrigation and in groundwater. Adsorption was studied in four volcanic soils from three islands of the Canarian Archipelago. Once the biodegradation process has been excluded from the experimental conditions, a batch method was applied using initial concentrations of 1-5-10-20-50-100-200 mg L(-1) and two soil/water ratios (w/V): 1:5 (OECD, 2000) and 1:1. Non-linear and linearized Langmuir and Freundlich equations were well fitted. The wide IB range tested in our batch studies allowed us to measure experimental adsorption values close to the maximum adsorption capacity (S(max)) as estimated by Langmuir, making it possible thereby to validate the use of the Langmuir equation when there is a burst of contamination at high concentration. The distribution coefficient (Kd), S(max) and Retardation Factor (RF) varied from 0.04 to 0.5 kg L(-1), 4-200 mgk g(-1) and 1.2-1.9, respectively. The lowest S(max) and Kd values were found for the 1:1S/W ratio whereas most batch studies employ 1:5S/W ratios, thus obtaining higher adsorption parameters than when considering field conditions (1:1). Despite the high anion retention of andic soils, similar Kd and RF to those reported for other soils were obtained in 1:5, while high S(max) was found. Our results demonstrate that IB adsorption in volcanic areas responds not only to the soil properties commonly cited in adsorption studies, but also depends on andic properties, sorbent concentration and Dissolved Organic Carbon, the higher values of which are related to the lower Kd and S(max). The low RF and low detection frequency of the IB in groundwater suggests that a) reclaimed water irrigation is not the main source of IB, and b) the existence of some uncontrolled water disposal points in the zone.

  4. Effects of Cross-Sectional Shape, Solidity, and Distribution of Heat-Transfer Coefficient on the Torsional Stiffness of Thin Wings Subjected to Aerodynamic Heating

    NASA Technical Reports Server (NTRS)

    Thomson, Robert G.

    1959-01-01

    A study has been made of the effects of varying the shape, solidity, and heat-transfer coefficient of thin wings with regard to their influence on the torsional-stiffness reduction induced by aerodynamic heating. The variations in airfoil shape include blunting, flattening, and combined blunting and flattening of a solid wing of symmetrical double-wedge cross section. Hollow double-wedge wings of constant skin thickness with and without internal webs also are considered. The effects of heat-transfer coefficients appropriate for laminar and turbulent flow are investigated in addition to a step transition along the chord from a lower to a higher constant value of heat-transfer coefficient. From the results given it is concluded that the flattening of a solid double wedge decreases the reduction in torsional stiffness while slight degrees of blunting increase the loss. The influence of chordwise variations in heat-transfer coefficient due to turbulent and laminar boundary-layer flow on the torsional stiffness of solid wings is negligible. The effect of a step transition in heat-transfer coefficient along the chord of a solid wing can, however, become appreciable. The torsional-stiffness reduction of multiweb and hollow double-wedge wings is substantially less than that calculated for a solid wing subjected to the same heating conditions.

  5. 2-Hydroxypropyltrimethylammonium xylan adsorption onto rod-like cellulose nanocrystal.

    PubMed

    Sim, Jae Hyun; Dong, Shuping; Röemhild, Katrin; Kaya, Abdulaziz; Sohn, Daewon; Tanaka, Keiji; Roman, Maren; Heinze, Thomas; Esker, Alan R

    2015-02-15

    Chemical incompatibility and relatively weak interaction between lignocellulosic fibers and synthetic polymers have made studies of wood fiber-thermoplastic composite more challenging. In this study, adsorption of 2-hydroxypropyltrimethylammonium xylans onto rod-like cellulose nanocrystals are investigated by zeta-potential measurements, and polarized and depolarized dynamic light scattering as a factor for better understanding of lignocellulosic fibers and cellulose nanocrystals. Zeta-potential measurements show xylan derivative adsorption onto cellulose nanocrystals. Decay time distributions of the ternary system and binary system from dynamic light scattering show that aggregates exist in the binary system and they disappear in the ternary system. At low 2-hydroxypropyltrimethylammonium xylan concentrations relative to that of cellulose nanocrystal, xylan derivatives adsorbed onto some of the cellulose nanocrystal. Hence, more xylan derivatives adsorbed onto cellulose nanocrystal increased with increasing xylan derivative concentration. Also, the concentration dependence of the ratio of the rotational diffusion coefficient to the translational diffusion coefficient revealed a strong adsorptive interaction between xylan derivatives and the cellulose nanocrystals.

  6. Soil adsorption studies of a rice herbicide, cyhalofop-butyl, in two texturally different soils of India.

    PubMed

    Sondhia, Shobha; Khare, Rishi Raj

    2014-10-01

    The ability of herbicides to be adsorbed by the soil and sediment and their tendency to be desorbed are some of the most important factors affecting soil and water contamination. Therefore, a sorption study was conducted to evaluate the adsorption of cyhalofop-butyl, butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy) phenoxy] propanoate, in the sandy clay loam and clayey soils using a batch equilibrium method. The adsorption of cyhalofop-butyl was found positively related with the clay and organic carbon content. Freundlich constants (Kf) of cyhalofop-butyl in the clayey and sandy clay loam were found to be 13.39 and 2.21, respectively. Sorption coefficients (Koc) and distribution coefficients (Kd) were found to be 265.38 and 2,092.79, and 1.38 and 11.48, for sandy clay loam and clayey soils, respectively. The adsorption isotherm suggested a relatively higher affinity of cyhalofop-butyl to the adsorption sites at low equilibrium concentrations. The low value of the soil organic carbon partition coefficient (Koc) of cyhalofop-butyl in the sandy loam soil suggested its weaker adsorption in soil and thus increased its risk of mobility into water sources; hence, it should be used judiciously to prevent groundwater contamination.

  7. Adsorption-desorption reactions of selenium (VI) in tropical cultivated and uncultivated soils under Cerrado biome.

    PubMed

    Lessa, J H L; Araujo, A M; Silva, G N T; Guilherme, L R G; Lopes, G

    2016-12-01

    Soil management may affect selenium (Se) adsorption capacity. This study investigated adsorption and desorption of Se (VI) in selected Brazilian soils from the Cerrado biome, an area of ever increasing importance for agriculture expansion in Brazil. Soil samples were collected from cultivated and uncultivated soils, comprising clayed and sandy soils. Following chemical and mineralogical characterization, soil samples were subjected to Se adsorption and desorption tests. Adsorption was evaluated after a 72-h reaction with increasing concentrations of Se (0-2000 μg L(-1)) added as Na2SeO4 in a NaCl electrolyte solution (pH 5.5; ionic strength 15 mmol L(-1)). Desorption, as well as distribution coefficients (Kd) for selenate were also assessed. Soil management affected Se adsorption capacity, i.e., Se adsorbed amounts were higher for uncultivated soils, when compared to cultivated ones. Such results were also supported by data of Kd and maximum adsorption capacity of Se. This fact was attributed mainly to the presence of greater amounts of competing anions, especially phosphate, in cultivated soils, due to fertilizer application. Phosphate may compete with selenate for adsorption sites, decreasing Se retention. For the same group of soils (cultivated and uncultivated), Se adsorption was greater in the clayed soils compared to sandy ones. Our results support the idea that adding Se (VI) to the soil is a good strategy to increase Se levels in food crops (agronomic biofortification), especially when crops are grown in soils that have been cultivated over the time due to their low Se adsorption capacity (high Se availability).

  8. Influence of alternative cations distribution in AgxLi96-x-LSX on dehydration kinetics and its selective adsorption performance for N2 and O2

    NASA Astrophysics Data System (ADS)

    Panezai, Hamida; Sun, Jihong; Jin, Xiaoqi

    2016-12-01

    Adsorption characteristics of pure gases N2 and O2 on various silver exchanged low silica X-type (AgxLi96-x-LSX) zeolites were investigated. The equilibrium adsorption isotherms of N2 and O2 were measured at 273 and 298 K. Textual and structural properties of parent and resultant AgxLi96-x-LSX were characterized by XRD, BET surface area, and SEM techniques. Kinetics of their thermal dehydration were studied by exploiting thermogravimetric and differential data (TG-DTG) obtained at three heating rates (5, 10 and 15 K) using two model-free (Kissinger and Flynn-Wall-Ozawa) and one model fitting (Coats-Redfern) methods. Forty one mechanism functions were used to evaluate kinetic triplet (activation energy, frequency factor, and most probable mechanism/model) for different stages of dehydration. Results revealed that the impact of very small content of silver on the adsorption of N2 is pronounced and attributed to weak chemical bonds formed between N2 and Ag+ clusters due to strong adsorption of N2 at low pressure, whereas O2 adsorption is affected to a negligible extent. In addition, the N2/O2 adsorption selectivity shows unexpected low values for Ag87.08Li7.94Na0.98-LSX with higher Ag+ content (91.00 %), which might be due to low crystalline water content as well as Ag+ clusters located at SIII sites. N2 adsorption strongly depends on temperature as higher adsorption occurs at low temperature 273 K as compared to 298 K.

  9. Laboratory study on the adsorption of Mn(2+) on suspended and deposited amorphous Al(OH)(3) in drinking water distribution systems.

    PubMed

    Wang, Wendong; Zhang, Xiaoni; Wang, Hongping; Wang, Xiaochang; Zhou, Lichuan; Liu, Rui; Liang, Yuting

    2012-09-01

    Manganese (II) is commonly present in drinking water. This paper mainly focuses on the adsorption of manganese on suspended and deposited amorphous Al(OH)(3) solids. The effects of water flow rate and water quality parameters, including solution pH and the concentrations of Mn(2+), humic acid, and co-existing cations on adsorption were investigated. It was found that chemical adsorption mainly took place in drinking water with pHs above 7.5; suspended Al(OH)(3) showed strong adsorption capacity for Mn(2+). When the total Mn(2+) input was 3 mg/L, 1.0 g solid could accumulate approximately 24.0 mg of Mn(2+) at 15 °C. In drinking water with pHs below 7.5, because of H(+) inhibition, active reaction sites on amorphous Al(OH)(3) surface were much less. The adsorption of Mn(2+) on Al(OH)(3) changed gradually from chemical coordination to physical adsorption. In drinking water with high concentrations of Ca(2+), Mg(2+), Fe(3+), and HA, the removal of Mn(2+) was enhanced due to the effects of co-precipitation and adsorption. In solution with 1.0 mg/L HA, the residual concentration of Mn(2+) was below 0.005 mg/L, much lower than the limit value required by the Chinese Standard for Drinking Water Quality. Unlike suspended Al(OH)(3), deposited Al(OH)(3) had a much lower adsorption capacity of 0.85 mg/g, and the variation in flow rate and major water quality parameters had little effect on it. Improved managements of water age, pipe flushing and mechanical cleaning were suggested to control residual Mn(2+).

  10. Adsorption of oxygen on W/100/ - Adsorption kinetics and structure

    NASA Technical Reports Server (NTRS)

    Bauer, E.; Poppa, H.; Viswanath, Y.

    1976-01-01

    The adsorption of oxygen on W(100) single-crystal surfaces is studied by Auger electron spectroscopy (AES), flash desorption, low-energy electron diffraction (LEED), and retarding-field work-function measurements. The AES results reveal stepwise changes in the sticking coefficients in the coverage range 0 to 1 and activated adsorption at higher coverages. Upon room-temperature adsorption, a series of complex LEED patterns is observed. In layers adsorbed at 1050 K and cooled to room temperature, the p(2 x 1) structure is the first ordered structure observed. This structure shows a reversible order-disorder transition between 700 and 1000 K and is characterized by a work function which is lower than that of the clean surface. Heating room-temperature adsorbates changes their structure irreversibly. At temperatures below 750 K, some new structures are observed.

  11. Distortion of bulk-ion distribution function due to nuclear elastic scattering and its effect on T(d,n){sup 4}He reaction rate coefficient in neutral-beam-injected deuterium-tritium plasmas

    SciTech Connect

    Matsuura, H.; Nakao, Y.

    2007-05-15

    An effect of nuclear elastic scattering on the rate coefficient of fusion reaction between field deuteron and triton in the presence of neutral beam injection heating is studied. Without assuming a Maxwellian for bulk-ion distribution function, the Boltzmann-Fokker-Planck (BFP) equations for field (bulk) deuteron, field (bulk) triton, {alpha}-particle, and beam deuteron are simultaneously solved in an ITER-like deuterium-tritium thermonuclear plasma [R. Aymar, Fusion Eng. Des. 55, 107 (2001)]. The BFP calculation shows that enhancement of the reaction rate coefficient due to knock-on tail formation in fuel-ion distribution functions becomes appreciable, especially in the case of low-density operations.

  12. Adsorption behavior of ternary mixtures of noble gases inside single-walled carbon nanotube bundles

    NASA Astrophysics Data System (ADS)

    Foroutan, Masumeh; Nasrabadi, Amir Taghavi

    2010-09-01

    In order to study the gas-storage and gas-filtering capability of carbon nanotube (CNT) bundles simultaneously, we considered the adsorption behavior of a ternary mixture of noble gases, including Argon (Ar), Krypton (Kr), and Xenon (Xe), i.e., Ar-Kr-Xe mixture, on (10, 10) single-walled carbon nanotube (SWCNT) bundles. Molecular dynamics (MD) simulations at different temperatures of (75, 100, 150, 200, 250, and 300) K were performed, and adsorption energies, self-diffusion coefficients, activation energies, and radial distribution functions (RDFs) were computed to analyze the thermodynamics, transport and structural properties of the adsorption systems. It is observed that the SWCNT bundles have larger contents of heavier noble gases compared to the lighter ones. This interesting behavior of SWCNT bundles makes them proper candidates for gas-storage and gas molecular-sieving processes.

  13. Understanding supported reactions in spherical compartments: a general algorithm to model and determine rate constants, diffusion coefficients, and spatial product distributions.

    PubMed

    Egelhaaf, Hans-Joachim; Rademann, Jörg

    2005-01-01

    A general algorithm allowing the numerical modeling of the time and space dependence of product formation in spherical reaction volumes is described. The algorithm is described by the complete set of mass balance equations. On the basis of these equations, the effects of the diffusion coefficient, reaction rate, bead size, reagent excess, and packing density of the resin beads on the overall reaction rates are determined for second-order reactions. Experimental data of reaction progress are employed to calculate reaction rates and diffusion coefficients in polymer-supported reactions. In addition, the conditions for shell-like product formation are determined, and various strategies for the radial patterning of resin beads are compared. The effect of diffusion on polymer-supported enzyme-catalyzed reactions of the Michaelis-Menten type is treated, as well. Finally, the effects of typical nonideal solid-phase phenomena, namely, the inhomogeneity of rate constants and the concentration dependence of diffusion coefficients, on overall rates are discussed.

  14. Protein Adsorption in Three Dimensions

    PubMed Central

    Vogler, Erwin A.

    2011-01-01

    initially-adsorbed protein. Interphase protein concentration CI increases as VI decreases, resulting in slow reduction in interfacial energetics. Steady-state is governed by a net partition coefficient P=(/CBCI). In the process of occupying space within the interphase, adsorbing protein molecules must displace an equivalent volume of interphase water. Interphase water is itself associated with surface-bound water through a network of transient hydrogen bonds. Displacement of interphase water thus requires an amount of energy that depends on the adsorbent surface chemistry/energy. This “adsorption-dehydration” step is the significant free-energy cost of adsorption that controls the maximum amount of protein that can be adsorbed at steady state to a unit adsorbent-surface area (the adsorbent capacity). As adsorbent hydrophilicity increases, protein adsorption monotonically decreases because the energetic cost of surface dehydration increases, ultimately leading to no protein adsorption near an adsorbent water wettability (surface energy) characterized by a water contact angle θ → 65°. Consequently, protein does not adsorb (accumulate at interphase concentrations greater than bulk solution) to more hydrophilic adsorbents exhibiting θ < 65° . For adsorbents bearing strong Lewis acid/base chemistry such as ion-exchange resins, protein/surface interactions can be highly favorable, causing protein to adsorb in multilayers in a relatively thick interphase. A straightforward, three-component free energy relationship captures salient features of protein adsorption to all surfaces predicting that the overall free energy of protein adsorption ΔGadso is a relatively small multiple of thermal energy for any surface chemistry (except perhaps for bioengineered surfaces bearing specific ligands for adsorbing protein) because a surface chemistry that interacts chemically with proteins must also interact with water through hydrogen bonding. In this way, water moderates protein

  15. Adsorption of HO(x) on aerosol surfaces - Implications for the atmosphere of Mars

    NASA Technical Reports Server (NTRS)

    Anbar, A. D.; Leu, M.-T.; Nair, H. A.; Yung, Y. L.

    1993-01-01

    The potential impact of heterogeneous chemistry on the abundance and distribution of HO(x) in the Martian atmosphere is investigated using observational data on dust and ice aerosol distributions combined with an updated photochemical model. Critical parameters include the altitude distributions of aerosols and the surface loss coefficients of HO2 on dust and ice in the lower atmosphere and of H on ice above 40 km. Results of calculations indicate that adsorption of HO2 on dust, or ice near 30 km, can deplete OH abundances in the lower atmosphere by 10 percent or more and that the adsorption of H on ice at 50 km can result in even larger OH depletions (this effect is localized to altitudes greater than 40 km, where CO oxidation is relatively unimportant).

  16. Polyethylene passive samplers to determine sediment-pore water distribution coefficients of persistent organic pollutants in five heavily contaminated dredged sediments.

    PubMed

    Charrasse, Benoit; Tixier, Céline; Hennebert, Pierre; Doumenq, Pierre

    2014-02-15

    Pore concentration and partition coefficients of polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls (PCBs) were determined in sediments from five distinct contaminated sites in France (marine harbour, rivers canals and highway sedimentation tank). The assessment of the risk caused by such micropollutants requires, in most cases, the measurement of their availability. To assess this availability, low density polyethylene (LDPE) membrane samplers were exposed to these sediments under constant and low-level agitation over a period of 46 days. Freely dissolved pore water contaminant concentrations were estimated from the concentration at equilibrium in the LDPE membrane. The depletion of contaminants in the sediments was monitored by the use of performance reference compounds (PRCs). Marked differences in freely dissolved PAH and PCB concentrations and resulting sediment-pore water partition coefficients between these five sediments were observed. Data set was tested onto different empirical and mechanistic models. As final findings, triple domain sorption (a total organic carbon, black carbon and oil phase model) could model PCB data successfully whereas the best fitting for PAH partitioning was obtained by Raoult's Law model.

  17. Investigating vertical distributions of ozone and of the aerosol extinction coefficient in the middle atmosphere with the MKS-M and SFN-4 instruments on board Salyut-7

    NASA Astrophysics Data System (ADS)

    Badaev, V. V.; Grechko, G. M.; Elanskii, N. F.; Kan, V.; Plotkin, M. E.

    1989-04-01

    The technical characteristics of the multichannel spectrometer (MKS-M) system combined with a camera containing a spectrophotography attachment (SFN-4) are discussed together with results obtained by this system on distributions of ozone and aerosol in the middle atmosphere. It is demonstrated that this system is capable of retrieving the fine structure of vertical ozone and aerosol extinction distributions in the lower stratosphere. Results show that, in the ozonosphere, the contents of ozone and of aerosol exhibit a negative correlation.

  18. Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    König, Gerhard; Pickard, Frank C.; Huang, Jing; Simmonett, Andrew C.; Tofoleanu, Florentina; Lee, Juyong; Dral, Pavlo O.; Prasad, Samarjeet; Jones, Michael; Shao, Yihan; Thiel, Walter; Brooks, Bernard R.

    2016-11-01

    One of the central aspects of biomolecular recognition is the hydrophobic effect, which is experimentally evaluated by measuring the distribution coefficients of compounds between polar and apolar phases. We use our predictions of the distribution coefficients between water and cyclohexane from the SAMPL5 challenge to estimate the hydrophobicity of different explicit solvent simulation techniques. Based on molecular dynamics trajectories with the CHARMM General Force Field, we compare pure molecular mechanics (MM) with quantum-mechanical (QM) calculations based on QM/MM schemes that treat the solvent at the MM level. We perform QM/MM with both density functional theory (BLYP) and semi-empirical methods (OM1, OM2, OM3, PM3). The calculations also serve to test the sensitivity of partition coefficients to solute polarizability as well as the interplay of the quantum-mechanical region with the fixed-charge molecular mechanics environment. Our results indicate that QM/MM with both BLYP and OM2 outperforms pure MM. However, this observation is limited to a subset of cases where convergence of the free energy can be achieved.

  19. Factor Scores, Structure Coefficients, and Communality Coefficients

    ERIC Educational Resources Information Center

    Goodwyn, Fara

    2012-01-01

    This paper presents heuristic explanations of factor scores, structure coefficients, and communality coefficients. Common misconceptions regarding these topics are clarified. In addition, (a) the regression (b) Bartlett, (c) Anderson-Rubin, and (d) Thompson methods for calculating factor scores are reviewed. Syntax necessary to execute all four…

  20. Kinetics of adsorption of dyes from aqueous solution using activated carbon prepared from waste apricot.

    PubMed

    Onal, Yunus

    2006-10-11

    Adsorbent (WA11Zn5) has been prepared from waste apricot by chemical activation with ZnCl(2). Pore properties of the activated carbon such as BET surface area, pore volume, pore size distribution, and pore diameter were characterized by N(2) adsorption and DFT plus software. Adsorption of three dyes, namely, Methylene Blue (MB), Malachite Green (MG), Crystal Violet (CV), onto activated carbon in aqueous solution was studied in a batch system with respect to contact time, temperature. The kinetics of adsorption of MB, MG and CV have been discussed using six kinetic models, i.e., the pseudo-first-order model, the pseudo-second-order model, the Elovich equation, the intraparticle diffusion model, the Bangham equation, the modified Freundlich equation. Kinetic parameters and correlation coefficients were determined. It was shown that the second-order kinetic equation could describe the adsorption kinetics for three dyes. The dyes uptake process was found to be controlled by external mass transfer at earlier stages (before 5 min) and by intraparticle diffusion at later stages (after 5 min). Thermodynamic parameters, such as DeltaG, DeltaH and DeltaS, have been calculated by using the thermodynamic equilibrium coefficient obtained at different temperatures and concentrations. The thermodynamics of dyes-WA11Zn5 system indicates endothermic process.

  1. Adsorption of heavy metal cations by Na-clinoptilolite: equilibrium and selectivity studies.

    PubMed

    Mihaly-Cozmuta, L; Mihaly-Cozmuta, A; Peter, A; Nicula, C; Tutu, H; Silipas, Dan; Indrea, Emil

    2014-05-01

    This paper summarizes the conclusions of experiments conducted on the adsorption of Cd(2+), Co(2+), Cu(2+), Mn(2+), Ni(2+), Pb(2+) and Zn(2+) onto zeolite. The focus of the experiments was to establish the influence of the initial pH of the contact solution as well as the selectivity of zeolite on the efficiency of the adsorption process. To this end, experimental adsorption isotherms were established for the pH values ranging from 1 to 4 by using the Na-form of clinoptilolite (particle size range 0.5-1 mm) as an adsorbent. Langmuir, Freundlich and Dubinin-Raduschkevich isotherm models were used to validate the experimental data and the Gibbs free energy was calculated based on the distribution coefficient. From the Langmuir model, correlations between the maximum adsorption capacity and selected physical-chemical parameters of the cations studied were established. The results of the experiments suggest that the selectivity of zeolite is strongly influenced by the pH of the contact solution, dehydration energy of cations, diffusion coefficient and the pH at which the precipitation of hydroxides occurs.

  2. Modelling the impact of blood flow on the temperature distribution in the human eye and the orbit: fixed heat transfer coefficients versus the Pennes bioheat model versus discrete blood vessels

    NASA Astrophysics Data System (ADS)

    Flyckt, V. M. M.; Raaymakers, B. W.; Lagendijk, J. J. W.

    2006-10-01

    Prediction of the temperature distribution in the eye depends on how the impact of the blood flow is taken into account. Three methods will be compared: a simplified eye anatomy that applies a single heat transfer coefficient to describe all heat transport mechanisms between the sclera and the body core, a detailed eye anatomy in which the blood flow is accounted for either by the bioheat approach, or by including the discrete vasculature in the eye and the orbit. The comparison is done both for rabbit and human anatomies, normo-thermally and when exposed to homogeneous power densities. The first simplified model predicts much higher temperatures than the latter two. It was shown that the eye is very hard to heat when taking physiological perfusion correctly into account. It was concluded that the heat transfer coefficient describing the heat transport from the sclera to the body core reported in the literature for the first simplified model is too low. The bioheat approach is appropriate for a first-order approximation of the temperature distribution in the eye when exposed to a homogeneous power density, but the discrete vasculature down to 0.2 mm in diameter needs to be taken into account when the heterogeneity of the temperature distribution at a mm scale is of interest.

  3. Modelling the impact of blood flow on the temperature distribution in the human eye and the orbit: fixed heat transfer coefficients versus the Pennes bioheat model versus discrete blood vessels.

    PubMed

    Flyckt, V M M; Raaymakers, B W; Lagendijk, J J W

    2006-10-07

    Prediction of the temperature distribution in the eye depends on how the impact of the blood flow is taken into account. Three methods will be compared: a simplified eye anatomy that applies a single heat transfer coefficient to describe all heat transport mechanisms between the sclera and the body core, a detailed eye anatomy in which the blood flow is accounted for either by the bioheat approach, or by including the discrete vasculature in the eye and the orbit. The comparison is done both for rabbit and human anatomies, normo-thermally and when exposed to homogeneous power densities. The first simplified model predicts much higher temperatures than the latter two. It was shown that the eye is very hard to heat when taking physiological perfusion correctly into account. It was concluded that the heat transfer coefficient describing the heat transport from the sclera to the body core reported in the literature for the first simplified model is too low. The bioheat approach is appropriate for a first-order approximation of the temperature distribution in the eye when exposed to a homogeneous power density, but the discrete vasculature down to 0.2 mm in diameter needs to be taken into account when the heterogeneity of the temperature distribution at a mm scale is of interest.

  4. How Surface Heterogeneity Affects Protein Adsorption: Annealing of OTS Patterns and Albumin Adsorption Kinetics*

    PubMed Central

    Hodgkinson, Gerald N.; Hlady, Vladimir

    2009-01-01

    Fluorescence microscopy and intensity histogram analysis techniques were used to monitor spatially-resolved albumin adsorption kinetics to model heterogeneous surfaces on sub-μm scales. Several distinct protein subpopulations were resolved, each represented by a normal distribution of adsorption densities on the adsorbent surface. Histogram analyses provided dynamic information of mean adsorption density, spread in adsorption density, and surface area coverage for each distinct protein subpopulation. A simple adsorption model is proposed in which individual protein binding events are predicted by the summation of multiple protein's surface sub-site interactions with different binding energy sub-sites on adsorbent surfaces. This model is predictive of the albumin adsorption on the patterns produced by one step μ-contact printing (μCP) of octadecyltrichlorosilane (OTS) on glass but fails to describe adsorption once the same patterns are altered by a thermal annealing step. PMID:19746205

  5. Tables of the coefficients A

    NASA Technical Reports Server (NTRS)

    Chandra, N.

    1974-01-01

    Numerical coefficients required to express the angular distribution for the rotationally elastic or inelastic scattering of electrons from a diatomic molecule were tabulated for the case of nitrogen and in the energy range from 0.20 eV to 10.0 eV. Five different rotational states are considered.

  6. Adsorption equilibrium and kinetics for SO2, NO, CO2 on zeolites FAU and LTA.

    PubMed

    Yi, Honghong; Deng, Hua; Tang, Xiaolong; Yu, Qiongfen; Zhou, Xuan; Liu, Haiyan

    2012-02-15

    In order to develop a single-step process for removing SO(2), NO, CO(2) in flue gas simultaneously by co-adsorption method. Pure component adsorption equilibrium and kinetics of SO(2), NO, and CO(2) on zeolite NaY, NaX, CaA were obtained respectively. Equilibrium data were analyzed by equilibrium model and Henry's law constant. The results suggest that Adsorption affinity follows the trend SO(2)>CO(2)>NO for the same adsorbent. Zeolite with stronger polar surface is a more promising adsorbent candidate. Kinetics behavior was investigated using the breakthrough curve method. The overall mass transfer coefficient and diffusivity factor were determined by a linear driving force model. The results are indicative of micropore diffusion controlling mechanism. NaY zeolite has the minimum resistance of mass transfer duo to the wide pore distribution and large pore amount. CaA zeolite exhibits the highest spatial hindered effect. Finally, co-adsorption effect of SO(2), NO, and CO(2) were investigated by multi-components breakthrough method. SO(2) and NO may form new adsorbed species, however, CO(2) presents a fast breakthrough. Chemical adsorption causes SO(2) transforms to SO(4)(2-), however, element N and C are not detected in adsorbed zeolites.

  7. Novel Logistic Regression Model of Chest CT Attenuation Coefficient Distributions for the Automated Detection of Abnormal (Emphysema or ILD) versus Normal Lung

    PubMed Central

    Chan, Kung-Sik; Jiao, Feiran; Mikulski, Marek A.; Gerke, Alicia; Guo, Junfeng; Newell, John D; Hoffman, Eric A.; Thompson, Brad; Lee, Chang Hyun; Fuortes, Laurence J.

    2015-01-01

    Rationale and Objectives We evaluated the role of automated quantitative computed tomography (CT) scan interpretation algorithm in detecting Interstitial Lung Disease (ILD) and/or emphysema in a sample of elderly subjects with mild lung disease.ypothesized that the quantification and distributions of CT attenuation values on lung CT, over a subset of Hounsfield Units (HU) range [−1000 HU, 0 HU], can differentiate early or mild disease from normal lung. Materials and Methods We compared results of quantitative spiral rapid end-exhalation (functional residual capacity; FRC) and end-inhalation (total lung capacity; TLC) CT scan analyses in 52 subjects with radiographic evidence of mild fibrotic lung disease to 17 normal subjects. Several CT value distributions were explored, including (i) that from the peripheral lung taken at TLC (with peels at 15 or 65mm), (ii) the ratio of (i) to that from the core of lung, and (iii) the ratio of (ii) to its FRC counterpart. We developed a fused-lasso logistic regression model that can automatically identify sub-intervals of [−1000 HU, 0 HU] over which a CT value distribution provides optimal discrimination between abnormal and normal scans. Results The fused-lasso logistic regression model based on (ii) with 15 mm peel identified the relative frequency of CT values over [−1000, −900] and that over [−450,−200] HU as a means of discriminating abnormal versus normal, resulting in a zero out-sample false positive rate and 15%false negative rate of that was lowered to 12% by pooling information. Conclusions We demonstrated the potential usefulness of this novel quantitative imaging analysis method in discriminating ILD and/or emphysema from normal lungs. PMID:26776294

  8. Adsorption of sulfur dioxide on natural clinoptilolite chemically modified with salt solutions.

    PubMed

    Ivanova, Emilia; Koumanova, Bogdana

    2009-08-15

    Various ion exchange forms of preliminary partly decationised zeolite (hydrogen forms) were obtained by indirect modification with metal salt solutions, as well as by direct treatment of natural clinoptilolite taken from Bulgarian deposits. Direct modification leads to a higher extent of samples enrichment with corresponding ion. Independently of the conditions, the alkaline and alkaline earth metal ions (especially sodium and calcium) were inserted at a greater extent, while the transitional metals-at a comparatively lower extent. The cationic forms of clinoptilolite were used for adsorption and desorption experiments. The breakthrough adsorption curves and the concentration curves at temperature-programmed desorption were obtained and compared. The breakthrough and saturation times, the adsorption capacity, the distribution coefficient, the adsorbed SO(2), the portions desorbed as SO(2) and SO(3), respectively, as well as the not desorbed portion of SO(2), were determined using these curves. It was established that a definite quantity of undesorbed SO(2) has remained in the zeolite forms modified with transitional metal cations. This statement was proved not only by the comparison between the adsorbed and desorbed quantities, but also by three-cycle adsorption-desorption experiments for the Cu(2+)-form. The results demonstrate a decrease in the capacity for each following cycle in an extent similar to the undesorbed SO(2) quantity. It was not observed a visible difference in the values of the distribution coefficients for adsorption on identical cation forms, directly or indirectly obtained. However, the breakthrough time of the samples obtained by ion exchange of the hydrogen form was longer in all cases. Definite quantities of desorbed SO(3) were registered for all forms, except for the natural clinoptilolite and the samples enriched with alkaline and alkaline earth metal cations.

  9. Mechanisms for strong adsorption of tetracycline to carbon nanotubes: a comparative study using activated carbon and graphite as adsorbents.

    PubMed

    Ji, Liangliang; Chen, Wei; Duan, Lin; Zhu, Dongqiang

    2009-04-01

    Significant concerns have been raised over the presence of antibiotics including tetracyclines in aquatic environments. We herein studied single-walled carbon nanotubes (SWNT) and multi-walled carbon nanotubes (MWNT) as potential effective adsorbents for removal of tetracycline from aqueous solution. In comparison, a nonpolar adsorbate, naphthalene, and two other carbonaceous adsorbents, pulverized activated carbon (AC) and nonporous graphite, were used. The observed adsorbent-to-solution distribution coefficient (Kd, L/kg) of tetracycline was in the order of 10(4)-10(6) L/kg for SWNT, 10(3)-10(4) L/kg for MWNT, 10(3)-10(4) L/kg for AC, and 10(3)-10(5) L/kg for graphite. Upon normalization for adsorbent surface area, the adsorption affinity of tetracycline decreased in the order of graphite/ SWNT > MWNT > AC. The weaker adsorption of tetracycline to AC indicates that for bulky adsorbates adsorption affinity is greatly affected by the accessibility of available adsorption sites. The remarkably strong adsorption of tetracycline to the carbon nanotubes and to graphite can be attributed to the strong adsorptive interactions (van der Waals forces, pi-pi electron-donor-acceptor interactions, cation-pi bonding) with the graphene surface. Complexation between tetracycline and model graphene compounds (naphthalene, phenanthrene, pyrene) in solution phase was verified by ring current-induced 1H NMR upfield chemical shifts of tetracycline moieties.

  10. Adsorption of Zn2+ ions onto NaA and NaX zeolites: kinetic, equilibrium and thermodynamic studies.

    PubMed

    Nibou, D; Mekatel, H; Amokrane, S; Barkat, M; Trari, M

    2010-01-15

    The adsorption of Zn(2+) onto NaA and NaX zeolites was investigated. The samples were synthesized according to a hydrothermal crystallization using aluminium isopropoxide (Al[OCH(CH(3))(2)](3)) as a new alumina source. The effects of pH, initial concentration, solid/liquid ratio and temperature were studied in batch experiments. The Freundlich and the Langmuir models were applied and the adsorption equilibrium followed Langmuir adsorption isotherm. The uptake distribution coefficient (K(d)) indicated that the Zn(2+) removal was the highest at minimum concentration. Thermodynamic parameters were calculated. The negative values of standard enthalpy of adsorption revealed the exothermic nature of the adsorption process whereas the negative activation entropies reflected that no significant change occurs in the internal structure of the zeolites solid matrix during the sorption of Zn(2+). The negative values of Gibbs free energy were indicative of the spontaneity of the adsorption process. Analysis of the kinetic and rate data revealed that the pseudo second-order sorption mechanism is predominant and the intra particle diffusion was the determining step for the sorption of zinc ions. The obtained optimal parameters have been applied to wastewater from the industrial zone (Algeria) in order to remove the contained zinc effluents.

  11. A strategy for the separation of diterpenoid isomers from the root of Aralia continentalis by countercurrent chromatography: The distribution ratio as a substitute for the partition coefficient and a three-phase solvent system.

    PubMed

    Lee, Kyoung Jin; Song, Kwang Ho; Choi, Wonmin; Kim, Yeong Shik

    2015-08-07

    Aralia continentalis (Araliaceae) is widely used as a medicinal plant in East Asia. Previous studies have indicated that diterpenoid isomers (kaurenoic acid, continentalic acid, and ent-continentalic acid) are the major bioactive compounds of this plant. A new strategy was developed to alleviate difficulties in the separation of these isomers from this plant. A three-phase solvent system was applied to separate the isomers, and furthermore, the distribution ratio (Kc) was introduced as a substitute for the partition coefficient (KD). For compounds exhibiting a single equilibrium, their distributions in two immiscible phases were only affected by the partition coefficient of each solute. However, compounds that have a dissociating functional group (e.g., -COOH) are involved in two types of equilibrium in the two-phase system. In this case, the partitioning behaviors of the solutes are greatly affected by the pH of the solution. A mathematical prediction was applied for adjusting the solutions to the proper pH values. To prevent non-used phase (medium phase) waste, both the stationary phase (upper phase) and mobile phase (lower phase) were prepared on-demand without pre-saturation with the application of (1)H NMR. Each fraction obtained was collected and dried, yielding the following diterpenoid isomers from the 50mg injected sample: kaurenoic acid (19.7mg, yield: 39%) and ent-continentalic acid (21.3mg, yield: 42%).

  12. Predictive Simulation of Gas Adsorption in Fixed-Beds and Limitations due to the Ill-Posed Danckwerts Boundary Condition

    NASA Technical Reports Server (NTRS)

    Knox, James Clinton

    2016-01-01

    The 1-D axially dispersed plug flow model is a mathematical model widely used for the simulation of adsorption processes. Lumped mass transfer coefficients such as the Glueckauf linear driving force (LDF) term and the axial dispersion coefficient are generally obtained by fitting simulation results to the experimental breakthrough test data. An approach is introduced where these parameters, along with the only free parameter in the energy balance equations, are individually fit to specific test data that isolates the appropriate physics. It is shown that with this approach this model provides excellent simulation results for the C02 on zeolite SA sorbent/sorbate system; however, for the H20 on zeolite SA system, non-physical deviations from constant pattern behavior occur when fitting dispersive experimental results with a large axial dispersion coefficient. A method has also been developed that determines a priori what values of the LDF and axial dispersion terms will result in non-physical simulation results for a specific sorbent/sorbate system when using the one-dimensional axially dispersed plug flow model. A relationship between the steepness of the adsorption equilibrium isotherm as indicated by the distribution factor, the magnitude of the axial dispersion and mass transfer coefficient, and the resulting non-physical behavior is derived. This relationship is intended to provide a guide for avoiding non-physical behavior by limiting the magnitude of the axial dispersion term on the basis of the mass transfer coefficient and distribution factor.

  13. Study of Dispersion Coefficient Channel

    NASA Astrophysics Data System (ADS)

    Akiyama, K. R.; Bressan, C. K.; Pires, M. S. G.; Canno, L. M.; Ribeiro, L. C. L. J.

    2016-08-01

    The issue of water pollution has worsened in recent times due to releases, intentional or not, of pollutants in natural water bodies. This causes several studies about the distribution of pollutants are carried out. The water quality models have been developed and widely used today as a preventative tool, ie to try to predict what will be the concentration distribution of constituent along a body of water in spatial and temporal scale. To understand and use such models, it is necessary to know some concepts of hydraulic high on their application, including the longitudinal dispersion coefficient. This study aims to conduct a theoretical and experimental study of the channel dispersion coefficient, yielding more information about their direct determination in the literature.

  14. [Adsorption dynamics and breakthrough characteristics based on the fluidization condition].

    PubMed

    Wang, Jun; Wang, Yao; Huang, Xing; Yuan, Yi-Long; Chen, Rui-Hui; Zhou, Hang; Zhou, Dan-Dan

    2014-02-01

    Few studies on the adsorption dynamics and breakthrough characteristics based on the fluidization condition have been reported. In a fluidized bed adsorption reactor with phenol as the adsorbate and granular activated carbon as the adsorbent, the adsorption efficiency, adsorption dynamic characteristics, adsorption breakthrough curves and adsorption capacities were studied and compared with those of a fixed bed operated under the same conditions. The results showed that the adsorption efficiencies exceeded 93% in 5 min in both the fluidized conditions and fixed conditions at the superficial velocities of 8 mm x s(-1) and 13 mm x s(-1). Meanwhile, the above adsorption reactions fitted to Pseudo-second-order with linear correlation coefficients greater than 0.999. The adsorption capacity of fluidized conditions was 8.77 mg x g(-1) and 24.70 mg x g(-1) at the superficial velocities of 6 mm x s(-1) and 8 mm x s(-1). Generally, the fluidized bed reactor showed a higher adsorption efficiency and greater adsorption capacity than the fixed bed reactor.

  15. Meta-Analysis of Coefficient Alpha

    ERIC Educational Resources Information Center

    Rodriguez, Michael C.; Maeda, Yukiko

    2006-01-01

    The meta-analysis of coefficient alpha across many studies is becoming more common in psychology by a methodology labeled reliability generalization. Existing reliability generalization studies have not used the sampling distribution of coefficient alpha for precision weighting and other common meta-analytic procedures. A framework is provided for…

  16. Adsorption of selected pharmaceuticals and an endocrine disrupting compound by granular activated carbon. 1. Adsorption capacity and kinetics

    SciTech Connect

    Yu, Z.; Peldszus, S.; Huck, P.M.

    2009-03-01

    The adsorption of two representative PhACs (naproxen and carbamazepine) and one EDC (nonylphenol) were evaluated on two granular activated carbons (GAC) namely coal-based Calgon Filtrasorb 400 and coconut shell-based PICA CTIF TE. The primary objective was to investigate preloading effects by natural organic matter (NOM) on adsorption capacity and kinetics under conditions and concentrations (i.e., ng/L) relevant for drinking water treatment. Isotherms demonstrated that all compounds were significantly negatively impacted by NOM fouling. Adsorption capacity reduction was most severe for the acidic naproxen, followed by the neutral carbamazepine and then the more hydrophobic nonylphenol. The GAC with the wider pore size distribution had considerably greater NOM loading, resulting in lower adsorption capacity. Different patterns for the change in Freundlich KF and 1/n with time revealed different competitive mechanisms for the different compounds. Mass transport coefficients determined by short fixed-bed (SFB) tests with virgin and preloaded GAC demonstrated that film diffusion primarily controls mass transfer on virgin and preloaded carbon. Naproxen suffered the greatest deteriorative effect on kinetic parameters due to preloading, followed by carbamazepine, and then nonylphenol. A type of surface NOM/biofilm, which appeared to add an additional mass transfer resistance layer and thus reduce film diffusion, was observed. In addition, electrostatic interactions between NOM/biofilm and the investigated compounds are proposed to contribute to the reduction of film diffusion. A companion paper building on this work describes treatability studies in pilot-scale GAC adsorbers and the effectiveness of a selected fixed-bed model. 32 refs., 3 figs., 2 tabs.

  17. Adsorption-desorption of oxytetracycline on marine sediments: Kinetics and influencing factors.

    PubMed

    Li, Jia; Zhang, Hua

    2016-12-01

    To reveal the kinetics and mechanisms of antibiotic adsorption/desorption processes, batch and stirred flow chamber (SFC) experiments were carried out with oxytetracycline (OTC) on two marine sediments. The OTC adsorption capacities of the marine sediments were relatively weak and related to their organic carbon (OC) and contents of fine particles. Sorption isotherms of OTC on marine sediment can be well described by both the Langmuir and Freundlich models. Langmuir adsorption maxima (qmax) and Freundlich distribution coefficients (Kf) increased with the decrease of salinity and pH, which indicated the importance of variable charged sites on sediment surfaces. A second order kinetic model successfully described adsorption and desorption kinetics of OTC and well reproduced the concentration change during stop-flow. The adsorption kinetic rates (ka) for OTC under different experimental conditions ranged from 2.00 × 10(-4) to 1.97 × 10(-3) L (mg min)(-1). Results of SFC experiments indicated that diffusive mass transfer was the dominant mechanism of the time-dependent adsorption of OTC and its release from marine sediment was mildly hysteretic. The high desorption percentage (43-75% for LZB and 58-75% for BHB) implied that binding strength of OTC on two marine sediments was weak. In conclusion, marine sediment characteristics and environmental factors such as salinity, pH, and flow rate are critical factors determine extent of OTC sorption on marine sediment and need to be incorporated in modeling fate and transport of OTC in marine environment.

  18. Adsorption-desorption characteristics of mercury in paddy soils of China.

    PubMed

    Jing, Y D; He, Z L; Yang, X E

    2008-01-01

    Mercury (Hg) has received considerable attention because of its association with various human health problems. Adsorption-desorption behavior of Hg at contaminated levels in two paddy soils was investigated. The two representative soils for rice production in China, locally referred to as a yellowish red soil (YRS) and silty loam soil (SLS) and classified as Gleyi-Stagnic Anthrosols in FAO/UNESCO nomenclature, were respectively collected from Jiaxin County and Xiasha District of Hangzhou City, Zhejiang Province. The YRS adsorbed more Hg(2+) than the SLS. The characteristics of Hg adsorption could be described by the simple Langmuir adsorption equation (r2 = 0.999 and 0.999, P < 0.01, respectively, for the SLS and YRS). The maximum adsorption values (Xm) that were obtained from the simple Langmuir model were 111 and 213 mg Hg(2+) kg(-1) soil, respectively, for the SLS and YRS. Adsorption of Hg(2+) decreased soil pH by 0.75 unit for the SLS soil and 0.91 unit for the YRS soil at the highest loading. The distribution coefficient (kd) of Hg in the soil decreased exponentially with increasing Hg(2+) loading. After five successive desorptions with 0.01 mol L(-1) KCl solution (pH 5.4), 0 to 24.4% of the total adsorbed Hg(2+) in the SLS soil was desorbed and the corresponding value of the YRS soil was 0 to 14.4%, indicating that the SLS soil had a lower affinity for Hg(2+) than the YRS soil at the same Hg(2+) loading. Different mechanisms are likely involved in Hg(2+) adsorption-desorption at different levels of Hg(2+) loading and between the two soils.

  19. Adsorption of o-, m- and p-nitrophenols onto organically modified bentonites.

    PubMed

    Koyuncu, Hülya; Yıldız, Nuray; Salgın, Uğur; Köroğlu, Fatmanur; Calımlı, Ayla

    2011-01-30

    Experiments were conducted on the adsorption characteristics of o-, m- and p-nitrophenols by organically modified bentonites at different temperatures. Two organobentonites (HDTMA-B and PEG-B) were synthesized using hexadecyltrimethylammonium bromide (HDTMABr) and poly(ethylene glycol) butyl ether (PEG). Synthesized HDTMA-B and PEG-B were characterized by XRD, FTIR and DTA-TG analyses and their specific surface area, particle size and pore size distributions were determined. BET surface areas and basal spacings (d(001)) of the HDTMA-B and PEG-B were found to be 38.71 m(2)g(-1), 69.04 m(2)g(-1) and 21.96 Å, 15.17 Å, respectively. Increased adsorption with temperature indicates that the process is endothermic for o-nitrophenol. On the other hand m- and p-nitrophenols exhibited lower rates of adsorption at higher temperatures suggesting a regular exothermic process taking place. Results were analyzed according to the Langmuir, Freundlich and Dubinin-Redushkevich (D-R) isotherm equations using linearized correlation coefficient at different temperatures. R(L) separation factors for Langmuir and the n values for Freundlich isotherms showed that m- and p-nitrophenols are favorably adsorbed by HDTMA-B and, p-nitrophenol is favored by PEG-B. Adsorption of o-, m- and p-nitrophenols as single components or from their binary mixtures on HDTMA-B and, p-nitrophenol on PEG-B are all defined to be physical in nature.

  20. Gibbs adsorption and the compressibility equation

    SciTech Connect

    Aranovich, G.L.; Donohue, M.D.

    1995-08-08

    A new approach for deriving the equation of state is developed. It is shown that the integral in the compressibility equation is identical to the isotherm for Gibbs adsorption in radial coordinates. The Henry, Langmuir, and Frumkin adsorption isotherms are converted into equations of state. It is shown that using Henry`s law gives an expression for the second virial coefficient that is identical to the result from statistical mechanics. Using the Langmuir isotherm leads to a new analytic expression for the hard-sphere equation of state which can be explicit in either pressure or density. The Frumkin isotherm results in a new equation of state for the square-well potential fluid. Conversely, new adsorption isotherms can be derived from equations of state using the compressibility equation. It is shown that the van der Waals equation gives an adsorption isotherm equation that describes both polymolecular adsorption and the unusual adsorption behavior observed for supercritical fluids. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  1. Preparation and adsorption behavior of berberine hydrochloride imprinted polymers by using silica gel as sacrificed support material

    NASA Astrophysics Data System (ADS)

    Li, Hui; Li, Yuzhuo; Li, Zhiping; Peng, Xiyang; Li, Yanan; Li, Gui; Tan, Xianzhou; Chen, Gongxi

    2012-03-01

    Preparation of berberine hydrochloride (B-Cl) imprinted polymers (MIPs) based on surface imprinting technique with silica gel as sacrificial support material was performed successfully by using B-Cl as template, methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA) as functional monomer and cross-linker, respectively. The prepared polymers were characterized by Fourier transmission infrared spectrometry (FTIR) and scanning electron microscopy (SEM). Adsorption behavior of the MIPs for the template and its structural analogues was investigated. Sites distribution on the surface of MIPs was explored by using different isotherm adsorption models and thermodynamic parameters for the adsorption of B-Cl on the MIPs determined. Sample application and reusability for the MIPs was also evaluated. Results indicated the strong adsorption and high selectivity of the MIPs for B-Cl. Saturated adsorption capacity reached 27.2 μmol g-1 and the selectivity coefficient of the MIPs for B-Cl relative to jatrorrhizine hydrochloride (J-Cl) and palmatine palmatus hydrochloride (P-Cl) are 3.70 and 6.03, respectively. In addition, the MIPs were shown with good reusability and selectively retention ability in sample application.

  2. Effective adsorption of Cr(VI) on mesoporous Fe-functionalized Akadama clay: Optimization, selectivity, and mechanism

    NASA Astrophysics Data System (ADS)

    Ji, Min; Su, Xiao; Zhao, Yingxin; Qi, Wenfang; Wang, Yue; Chen, Guanyi; Zhang, Zhenya

    2015-07-01

    A Japanese volcanic soil, Akadama clay, was functionalized with metal salts (FeCl3, AlCl3, CaCl2, MgCl2, MnCl2) and tested for Cr(VI) removal from aqueous solution. FeCl3 was selected as the most efficient activation agent. To quantitatively investigate the independent or interactive contribution of influencing factors (solution pH, contact time, adsorbent dose, and initial concentration) to Cr(VI) adsorption onto Fe-functionalized AC (FFAC), factorial experimental design was applied. Results showed initial concentration contributed most to adsorption capacity of Cr(VI) (53.17%), followed by adsorbent dosage (45.15%), contact time (1.12%) and the interaction between adsorbent dosage and contact time (0.37%). The adsorption showed little dependence on solution pH from 2 to 8. Adsorption selectivity of Cr(VI) was evaluated through analyzing distribution coefficient, electrical double layer theory, as well as the valence and Pauling's ionic radii of co-existing anions (Cl-, SO42-, and PO43-). EDX and XPS analyses demonstrated the adsorption mechanism of Cr(VI) onto FFAC included electrostatic attraction, ligant exchange, and redox reaction. Improved treatment for tannery wastewater shows a potential application of FFAC as a cost-effective adsorbent for Cr(VI) removal.

  3. Adsorption characteristics of siloxanes in landfill gas by the adsorption equilibrium test

    SciTech Connect

    Nam, Sangchul; Namkoong, Wan; Kang, Jeong-Hee; Park, Jin-Kyu; Lee, Namhoon

    2013-10-15

    Highlights: • Equilibrium test was attempted to evaluate adsorption characteristics of siloxane. • L2 had higher removal efficiency in carbon compared to noncarbon adsorbents. • Total adsorption capacity of siloxane was 300 mg/g by coal activated carbon. • Adsorption characteristics rely on size of siloxane molecule and adsorbent pore. • Conversion of siloxane was caused by adsorption of noncarbon adsorbents. - Abstract: Due to the increase in energy cost by constantly high oil prices and the obligation to reduce greenhouse effect gases, landfill gas is frequently used as an alternative energy source for producing heat and electricity. Most of landfill gas utility facilities, however, are experiencing problems controlling siloxanes from landfill gas as their catalytic oxidizers are becoming fouled by silicon dioxide dust. To evaluate adsorption characteristics of siloxanes, an adsorption equilibrium test was conducted and parameters in the Freundlich and Langmuir isotherms were analyzed. Coconut activated carbon (CA1), coal activated carbon (CA2), impregnated activated carbon (CA3), silicagel (NCA1), and activated alumina (NCA2) were used for the adsorption of the mixed siloxane which contained hexamethyldisiloxane (L2), octamethylcyclotetrasiloxane (D4), and decamethylcyclopentasiloxane (D5). L2 had higher removal efficiency in noncarbon adsorbents compared to carbon adsorbents. The application of Langmuir and Freundlich adsorption isotherm demonstrated that coconut based CA1 and CA3 provided higher adsorption capacity on L2. And CA2 and NCA1 provided higher adsorption capacity on D4 and D5. Based on the experimental results, L2, D4, and D5 were converted by adsorption and desorption in noncarbon adsorbents. Adsorption affinity of siloxane is considered to be affect by the pore size distribution of the adsorbents and by the molecular size of each siloxane.

  4. Effect of pluronic P123 on the distribution of nanodiamond particles in water-organic liquid systems

    NASA Astrophysics Data System (ADS)

    Soboleva, O. A.; Chernysheva, M. G.; Myasnikov, I. Yu.; Kostin, V. A.; Badun, G. A.

    2017-01-01

    The effect adsorption layers of nonionic surfactant (pluronic P123) have on the distribution of nanodiamonds (NDs) between aqueous and organic phases is studied with radioactive tracers using compounds labeled with tritium. The values of reversible and irreversible adsorptions of P123 on NDs are determined. It is shown that the distribution coefficients of NDs modified by irreversibly adsorbed layers of P123 are several times higher than those of raw nanodiamonds. This result is explained by the hydrophobization of an ND's surface, as is shown by data obtained via interfacial tensiometry and wetting.

  5. Coefficients of Effective Length.

    ERIC Educational Resources Information Center

    Edwards, Roger H.

    1981-01-01

    Under certain conditions, a validity Coefficient of Effective Length (CEL) can produce highly misleading results. A modified coefficent is suggested for use when empirical studies indicate that underlying assumptions have been violated. (Author/BW)

  6. Adsorption Refrigeration System

    SciTech Connect

    Wang, Kai; Vineyard, Edward Allan

    2011-01-01

    Adsorption refrigeration is an environmentally friendly cooling technology which could be driven by recovered waste heat or low-grade heat such as solar energy. In comparison with absorption system, an adsorption system has no problems such as corrosion at high temperature and salt crystallization. In comparison with vapor compression refrigeration system, it has the advantages of simple control, no moving parts and less noise. This paper introduces the basic theory of adsorption cycle as well as the advanced adsorption cycles such as heat and mass recovery cycle, thermal wave cycle and convection thermal wave cycle. The types, characteristics, advantages and drawbacks of different adsorbents used in adsorption refrigeration systems are also summarized. This article will increase the awareness of this emerging cooling technology among the HVAC engineers and help them select appropriate adsorption systems in energy-efficient building design.

  7. Ionic Adsorption and Desorption of CNT Nanoropes

    PubMed Central

    Shang, Jun-Jun; Yang, Qing-Sheng; Yan, Xiao-Hui; He, Xiao-Qiao; Liew, Kim-Meow

    2016-01-01

    A nanorope is comprised of several carbon nanotubes (CNTs) with different chiralities. A molecular dynamic model is built to investigate the ionic adsorption and desorption of the CNT nanoropes. The charge distribution on the nanorope is obtained by using a modified gradient method based on classical electrostatic theory. The electrostatic interactions among charged carbon atoms are calculated by using the Coulomb law. It was found here that the charged nanorope can adsorb heavy metal ions, and the adsorption and desorption can be realized by controlling the strength of applied electric field. The distance between the ions and the nanorope as well as the amount of ions have an effect on the adsorption capacity of the nanorope. The desorption process takes less time than that of adsorption. The study indicates that the CNT nanorope can be used as a core element of devices for sewage treatment. PMID:28335306

  8. Effects of dodecanol on the adsorption kinetics of SDS at the water-hexane interface.

    PubMed

    Javadi, A; Mucic, N; Vollhardt, D; Fainerman, V B; Miller, R

    2010-11-15

    Even though sodium dodecyl sulphate (SDS) is the most frequently studied surfactant, its properties at liquid interfaces are not easily accessible. This is mainly caused by the fact that in aqueous solution SDS is subject to hydrolysis, by which the homologous dodecanol (C12OH) is formed. Due to its enormously high surface activity it competes with SDS at the interface. We demonstrate here that this "natural" impurity C12OH does not remarkably affect the adsorption dynamics of SDS at the water/hexane interface, due to its high solubility in hexane. Therefore, the dynamic adsorption properties can be determined independent of disturbing dodecanol effects. The surfactant adsorbs diffusion controlled and the interfacial tension isotherm at the water/hexane interface is well described by a Frumkin model. However complementary experiments via direct admixture of dodecanol in hexane indicate a significant decrease in interfacial tension of the water-hexane interface at concentrations higher than 10(-3) mol/l in hexane. This condition may happen when the oil phase is distributed as small droplets in a high concentrated solution of SDS. The distribution coefficient of C12OH between water and hexane is estimated from adsorption experiments to be K(p)=c(o)/c(w)=6.7×10(3).

  9. Distributions.

    ERIC Educational Resources Information Center

    Bowers, Wayne A.

    This monograph was written for the Conference of the New Instructional Materials in Physics, held at the University of Washington in summer, 1965. It is intended for students who have had an introductory college physics course. It seeks to provide an introduction to the idea of distributions in general, and to some aspects of the subject in…

  10. [Effects of dissolved organic matter on phenanthrene adsorption by soil].

    PubMed

    Xiong, Wei; Ling, Wan-ting; Gao, Yan-zheng; Li, Qiu-ling; Dai, Jing-yu

    2007-02-01

    This paper studied the effects of exotic and native dissolved organic matter (DOM) on the phenanthrene adsorption by three soils differed in soil organic carbon content (foc). The exotic DOM came from decayed rice straw, while the native DOM was extracted from the test soils. In all cases, the adsorption of phenanthrene by treated soils could be well described with linear-type model, and there was a positive correlation between adsorption coefficient (Kd) and foc Compared with the control, the Kd value of test soils after native DOM removed was increased by 7. 08% -21. 4% , and the increment (deltaKd) was positively correlated with fo,, indicating that the presence of soil native DOM impeded the phenanthrene adsorption by soil. The effects of exotic DOM on phenanthrene adsorption had a close relation with its added concentration in soil-water system. Within the range of 0-106 mg DOC x L(-1) , the K, value increased first, and then decreased with the increase of added exotic DOM concentration. Lower concentrations of added exotic DOM promoted the phenanthrene adsorption by soil, while higher concentrations ( I> or =52 mg DOC x L(-1)) of it obviously impeded this adsorption. These effects of exotic and native DOM on soil phenanthrene adsorption were considered to be related to the association of phenanthrene with DOM in solution, and the ' cumulative adsorption effect' between soil solid and aqueous phases.

  11. Generalized statistical model for multicomponent adsorption equilibria on zeolites

    SciTech Connect

    Rota, R.; Gamba, G.; Paludetto, R.; Carra, S.; Morbidelli, M. )

    1988-05-01

    The statistical thermodynamic approach to multicomponent adsorption equilibria on zeolites has been extended to nonideal systems, through the correction of cross coefficients characterizing the interaction between unlike molecules. Estimation of the model parameters requires experimental binary equilibrium data. Comparisons with the classical model based on adsorbed solution theory are reported for three nonideal ternary systems. The two approaches provide comparable results in the simulation of binary and ternary adsorption equilibrium data at constant temperature and pressure.

  12. Measuring Seebeck Coefficient

    NASA Technical Reports Server (NTRS)

    Snyder, G. Jeffrey (Inventor)

    2015-01-01

    A high temperature Seebeck coefficient measurement apparatus and method with various features to minimize typical sources of errors is described. Common sources of temperature and voltage measurement errors which may impact accurate measurement are identified and reduced. Applying the identified principles, a high temperature Seebeck measurement apparatus and method employing a uniaxial, four-point geometry is described to operate from room temperature up to 1300K. These techniques for non-destructive Seebeck coefficient measurements are simple to operate, and are suitable for bulk samples with a broad range of physical types and shapes.

  13. JKTLD: Limb darkening coefficients

    NASA Astrophysics Data System (ADS)

    Southworth, John

    2015-11-01

    JKTLD outputs theoretically-calculated limb darkening (LD) strengths for equations (LD laws) which predict the amount of LD as a function of the part of the star being observed. The coefficients of these laws are obtained by bilinear interpolation (in effective temperature and surface gravity) in published tables of coefficients calculated from stellar model atmospheres by several researchers. Many observations of stars require the strength of limb darkening (LD) to be estimated, which can be done using theoretical models of stellar atmospheres; JKTLD can help in these circumstances.

  14. Poliovirus Adsorption by 34 Minerals and Soils

    PubMed Central

    Moore, Rebecca S.; Taylor, Dene H.; Sturman, Lawrence S.; Reddy, Michael M.; Fuhs, G. Wolfgang

    1981-01-01

    The adsorption of radiolabeled infectious poliovirus type 2 by 34 well-defined soils and mineral substrates was analyzed in a synthetic freshwater medium containing 1 mM CaCl2 and 1.25 mM NaHCO3 at pH 7. In a model system, adsorption of poliovirus by Ottawa sand was rapid and reached equilibrium within 1 h at 4°C. Near saturation, the adsorption could be described by the Langmuir equation; the apparent surface saturation was 2.5 × 106 plaque-forming units of poliovirus per mg of Ottawa sand. At low surface coverage, adsorption was described by the Freundlich equation. The soils and minerals used ranged from acidic to basic and from high in organic content to organic free. The available negative surface charge on each substrate was measured by the adsorption of a cationic polyelectrolyte, polydiallyldimethylammonium chloride. Most of the substrates adsorbed more than 95% of the virus. In general, soils, in comparison with minerals, were weak adsorbents. Among the soils, muck and Genesee silt loam were the poorest adsorbents; among the minerals, montmorillonite, glauconite, and bituminous shale were the least effective. The most effective adsorbents were magnetite sand and hematite, which are predominantly oxides of iron. Correlation coefficients for substrate properties and virus adsorption revealed that the elemental composition of the adsorbents had little effect on poliovirus uptake. Substrate surface area and pH, by themselves, were not significantly correlated with poliovirus uptake. A strong negative correlation was found between poliovirus adsorption and both the contents of organic matter and the available negative surface charge on the substrates as determined by their capacities for adsorbing the cationic polyelectrolyte, polydiallyldimethylammonium chloride. PMID:6274259

  15. Adsorption of Selected Pharmaceutical Compounds onto Activated Carbon in Dilute Aqueous Solutions Exemplified by Acetaminophen, Diclofenac, and Sulfamethoxazole

    PubMed Central

    Chang, E.-E.; Wan, Jan-Chi; Liang, Chung-Huei; Dai, Yung-Dun; Chiang, Pen-Chi

    2015-01-01

    The adsorption of three pharmaceuticals, namely, acetaminophen, diclofenac, and sulfamethoxazole onto granular activated carbon (GAC), was investigated. To study competitive adsorption, both dynamic and steady-state adsorption experiments were conducted by careful selection of pharmaceuticals with various affinities and molecular size. The effective diffusion coefficient of the adsorbate was increased with decease in particle size of GAC. The adsorption affinity represented as Langmuir was consistent with the ranking of the octanol-water partition coefficient, Kow. The adsorption behavior in binary or tertiary systems could be described by competition adsorption. In the binary system adsorption replacement occurred, under which the adsorbate with the smaller Kow was replaced by the one with larger Kow. Results also indicated that portion of the micropores could be occupied only by the small target compound, but not the larger adsorbates. In multiple-component systems the competition adsorption might significantly be affected by the macropores and less by the meso- or micropores. PMID:26078989

  16. Analysis of the use of adsorption processes in trigeneration systems

    NASA Astrophysics Data System (ADS)

    Grzebielec, Andrzej; Rusowicz, Artur

    2013-12-01

    The trigeneration systems for production of cold use sorption refrigeration machines: absorption and adsorption types. Absorption systems are characterized namely by better cooling coefficient of performance, while the adsorptive systems are characterized by the ability to operate at lower temperatures. The driving heat source temperature can be as low as 60-70 °C. Such temperature of the driving heat source allows to use them in district heating systems. The article focuses on the presentation of the research results on the adsorption devices designed to work in trigeneration systems.

  17. Competitive adsorption of organic compounds by microbial biomass

    SciTech Connect

    Selvakumar, A.; Hsieh, H.N. )

    1988-01-01

    This study investigated the effect of competitive adsorption of liquid organic compounds on inactive microbial biomass in bisolute solution systems. Phenol-nitrophenol, phenol-chlorophenol, nitrophenol-chlorophenol, and chlorobenzene-ethylbenzene systems were selected for the analysis. The experimental results suggest that although the amount of each solute adsorbed on the biomass can be reduced significantly by the presence of a second solute, the combined adsorptive capacity was greater than that for either of the individual substances from its pure solution. The octanol/water partition coefficient(K{sub ow}) indicates the relative extent of adsorption better than the aqueous solubility(S).

  18. Adsorption of alkyltrimethylammonium bromides at water/alkane interfaces: competitive adsorption of alkanes and surfactants.

    PubMed

    Fainerman, V B; Mucic, N; Pradines, V; Aksenenko, E V; Miller, R

    2013-11-12

    The adsorption of members of the homologous series of alkyl trimethylammonium bromides (C(n)TAB) is studied at water/alkane interfaces by drop profile analysis tensiometry. The results are discussed in terms of a competitive adsorption process of alkane and surfactant molecules. A thermodynamic model, derived originally for the adsorption of surfactant mixtures, is adapted such that it describes a competitive adsorption of the surfactant molecules from the aqueous phase and alkane molecules from the oil phase. This new model involves the interspecies attraction coefficient, which mutually increases the adsorption activities of the alkane and C(n)TAB. The effects of the alkyl chain length n of C(n)TABs and the influence of the number of C atoms in the alkane chain are discussed, and the physical quantities are compared to those determined at the aqueous solution/air interface. The new theoretical model for aqueous solution/oil interfaces is also compared to a theory that does not consider the adsorption of alkane. The proposed new model demonstrates good agreement with the experimental data.

  19. A Simple Adsorption Experiment

    ERIC Educational Resources Information Center

    Guirado, Gonzalo; Ayllon, Jose A.

    2011-01-01

    The study of adsorption phenomenon is one of the most relevant and traditional physical chemistry experiments performed by chemistry undergraduate students in laboratory courses. In this article, we describe an easy, inexpensive, and straightforward way to experimentally determine adsorption isotherms using pieces of filter paper as the adsorbent…

  20. Characterization and evaluation of a macroporous adsorbent for possible use in the expanded bed adsorption of flavonoids from Ginkgo biloba L.

    PubMed

    Li, Jing; Chase, Howard A

    2009-12-11

    The suitability of the use of macroporous adsorbent Amberlite XAD7HP in expanded bed adsorption processes for the isolation of flavonoids from crude extracts of Ginkgo biloba L. has been assessed. The expansion and hydrodynamic properties of expanded beds were investigated and analyzed. The bed expansion as a function of operational fluid velocity was measured and correlated with the Richardson-Zaki equation. Theoretical predictions of the correlation parameters (the terminal settling velocity u(t) and exponent n) were improved by modifying equations in the literature. Residence time distributions (RTDs) were studied using acetone as a tracer. Three measures of liquid phase dispersion (the height equivalent of theoretical plate, Bodenstein number and axial distribution coefficient) were investigated and compared to values previously obtained with commercial EBA adsorbents developed for protein purification. A suitable bed expansion ratio was found to be 1.25 times the settled bed height, which occurred at a corresponding flow velocity of 183 cm/h. For an initial settled bed height of 42 cm, the mean residence time of liquid in the expanded bed was around 28 min. Under these flow conditions, the axial mixing coefficient D(ax) was 7.54 x 10(-6) m(2)/s and the Bodenstein number was 28; the number of theoretical plates (N) was 19 and the height equivalent of a theoretical plate (HETP) was 2.77 cm. Rutin trihydrate was used as a model flavonoid for the characterization of the adsorption properties of Amberlite XAD7HP. Adsorption was observed to reach equilibrium within 3 h with 70% of the adsorption capacity being achieved within 30 min. The estimated maximum equilibrium adsorption capacity for rutin was estimated to be 43.0 mg/(gresin) when the results were fitted to Langmuir isotherms. The adsorption performance was not seriously impaired by the physical presence of G. biloba leaf powders. Assessment of the kinetics of the adsorption of rutin revealed that the rate

  1. On Estimation and Hypothesis Testing Problems for Correlation Coefficients

    ERIC Educational Resources Information Center

    Kraemer, Helena Chmura

    1975-01-01

    A selection of statistical problems commonly encountered in psychological or psychiatric research concerning correlation coefficients are re-evaluated in the light of recently developed simplifications in the forms of the distribution theory of the intraclass correlation coefficient, of the product-moment correlation coefficient, and the Spearman…

  2. Adsorption characteristics of Ni(II) onto MA-DTPA/PVDF chelating membrane.

    PubMed

    Zhao, Xiaodan; Song, Laizhou; Fu, Jie; Tang, Pei; Liu, Feng

    2011-05-30

    The melamine-diethylenetriaminepentaacetic acid/polyvinylidene fluoride (MA-DTPA/PVDF) chelating membrane bearing polyaminecarboxylate groups was prepared for the removal of Ni(II) from wastewater effluents. The membrane was characterized by SEM, (13)C NMR and FTIR techniques. Quantitative adsorption experiments were performed in view of pH, contact time, temperature, the presence of Ca(II) and lactic acid as the controlling parameters. Adsorption kinetics and equilibrium were examined regarding the single Ni(II) system, binary Ni(II) and Ca(II) system and nickel-lactic acid complexes system. The desorption efficiency was also evaluated, and the adsorption mechanism was suggested based on experimental data. The results show that the sorption kinetics fit well to Lagergren second-order equation and the isotherms can be well described by Langmuir model. At 298 K, the second-order rate constant is calculated to be 4.171, 11.39, 6.203 cm(2)/(mg min) and the equilibrium uptake is 0.0264, 0.0211 and 0.0216 mg/cm(2) in the aforementioned three systems. The distribution coefficient of Ni(II) slowly decreases from 4.27 to 2.72, and the separation factor (f(Ni(II)/Ca(II))) increases from 3.10 to 8.46 when the initial Ca(II) concentration varies from 20 to 200mg/L. This reveals the chelating membrane shows more affinity for Ni(II) than Ca(II) ions. In the studied range of lactic acid concentration, Ni(II) uptake decreases with the maximum ratio of 10%. Chemical bonding (chelation) dominates in the adsorption process, and the negative ΔG° and ΔH° indicate the spontaneous and exothermic nature of adsorption.

  3. Ozone adsorption on carbon nanoparticles

    NASA Astrophysics Data System (ADS)

    Chassard, Guillaume; Gosselin, Sylvie; Visez, Nicolas; Petitprez, Denis

    2014-05-01

    Carbonaceous particles produced by incomplete combustion or thermal decomposition of hydrocarbons are ubiquitous in the atmosphere. On these particles are adsorbed hundreds of chemical species. Those of great concern to health are polycyclic aromatic hydrocarbons (PAHs). During atmospheric transport, particulate PAHs react with gaseous oxidants. The induced chemical transformations may change toxicity and hygroscopicity of these potentially inhalable particles. The interaction between ozone and carbon particles has been extensively investigated in literature. However ozone adsorption and surface reaction mechanisms are still ambiguous. Some studies described a fast catalytic decomposition of ozone initiated by an atomic oxygen chemisorption followed by a molecular oxygen release [1-3]. Others suggested a reversible ozone adsorption according to Langmuir-type behaviour [4,5]. The aim of this present study is a better understanding of ozone interaction with carbon surfaces. An aerosol of carbon nanoparticles was generated by flowing synthetic air in a glass tube containing pure carbon (primary particles < 50 nm), under magnetic stirring. The aerosol was then mixed with ozone in an aerosol flow tube. Ozone uptake experiments were performed with different particles concentrations with a fixed ozone concentration. The influence of several factors on kinetics was examined: initial ozone concentration, particle size (50 nm ≤ Dp ≤ 200 nm) and competitive adsorption (with probe molecule and water). The effect of initial ozone concentration was first studied. Accordingly to literature, it has been observed that the number of gas-phase ozone molecules lost per unit particle surface area tends towards a plateau for high ozone concentration suggesting a reversible ozone adsorption according to a Langmuir mechanism. We calculated the initial reaction probability between O3 and carbon particles.An initial uptake coefficient of 1.10-4 was obtained. Similar experiments were

  4. Rate of strontium sorption and the effects of variable aqueous concentrations of sodium and potassium on strontium distribution coefficients of a surficial sediment at the Idaho National Engineering Laboratory, Idaho

    USGS Publications Warehouse

    Bunde, R.L.; Rosentreter, J.J.; Liszewski, M.J.

    1998-01-01

    The rate of strontium sorption and the effects of variable aqueous concentrations of sodium and potassium on strontium sorption were measured as part of an investigation to determine strontium chemical transport properties of a surficial sediment at the Idaho National Engineering Laboratory (INEL), Idaho. Batch experimental techniques were used to determine the rate of strontium sorption and strontium distribution coefficients (K(d)s) between aqueous and solid phases. Rate experiments indicate that strontium in solution reached an apparent equilibrium with the sediment in 26 h. K(d)s were derived using the linear isotherm model at initial sodium concentrations from 100 to 5,000 mg/l and initial potassium concentrations from 2 to 150 mg/l. K(d)s ranged from 56 ?? 2 to 62 ?? 3 ml/g at initial aqueous concentrations of sodium and potassium equal to or less than 300 and 150 mg/l, respectively. K(d)s hinged from 4.7 ?? 0.2 to 19 ?? 1 ml/g with initial aqueous concentrations of sodium between 1,000 and 5,000 mg/l. These data indicate that sodium concentrations greater than 300 mg/l in wastewater increase the availability of strontium for transport beneath waste disposal ponds at the INEL by decreasing strontium sorption on the surficial sediment. Wastewater concentrations of sodium and potassium less than 300 and 150 mg/l, respectively, have little effect on the availability of strontium for transport.The rate of strontium sorption and the effects of variable aqueous concentrations of sodium and potassium on strontium sorption were measured as part of an investigation to determine strontium chemical transport properties of a surficial sediment at the Idaho National Engineering Laboratory (INEL), Idaho. Batch experimental techniques were used to determine the rate of strontium sorption and strontium distribution coefficients (Kds) between aqueous and solid phases. Rate experiments indicate that strontium in solution reached an apparent equilibrium with the sediment in 26

  5. Water-soluble drug partitioning and adsorption in HEMA/MAA hydrogels.

    PubMed

    Dursch, Thomas J; Taylor, Nicole O; Liu, David E; Wu, Rong Y; Prausnitz, John M; Radke, Clayton J

    2014-01-01

    Two-photon confocal microscopy and back extraction with UV/Vis-absorption spectrophotometry quantify equilibrium partition coefficients, k, for six prototypical drugs in five soft-contact-lens-material hydrogels over a range of water contents from 40 to 92%. Partition coefficients were obtained for acetazolamide, caffeine, hydrocortisone, Oregon Green 488, sodium fluorescein, and theophylline in 2-hydroxyethyl methacrylate/methacrylic acid (HEMA/MAA, pKa≈5.2) copolymer hydrogels as functions of composition, aqueous pH (2 and 7.4), and salinity. At pH 2, the hydrogels are nonionic, whereas at pH 7.4, hydrogels are anionic due to MAA ionization. Solute adsorption on and nonspecific electrostatic interaction with the polymer matrix are pronounced. To express deviation from ideal partitioning, we define an enhancement or exclusion factor, E ≡ k/φ1, where φ1 is hydrogel water volume fraction. All solutes exhibit E > 1 in 100 wt % HEMA hydrogels owing to strong specific adsorption to HEMA strands. For all solutes, E significantly decreases upon incorporation of anionic MAA into the hydrogel due to lack of adsorption onto charged MAA moieties. For dianionic sodium fluorescein and Oregon Green 488, and partially ionized monoanionic acetazolamide at pH 7.4, however, the decrease in E is more severe than that for similar-sized nonionic solutes. Conversely, at pH 2, E generally increases with addition of the nonionic MAA copolymer due to strong preferential adsorption to the uncharged carboxylic-acid group of MAA. For all cases, we quantitatively predict enhancement factors for the six drugs using only independently obtained parameters. In dilute solution for solute i, Ei is conveniently expressed as a product of individual enhancement factors for size exclusion (Ei(ex)), electrostatic interaction (Ei(el)), and specific adsorption (Ei(ad)):Ei≡Ei(ex)Ei(el)Ei(ad). To obtain the individual enhancement factors, we employ an extended Ogston mesh-size distribution for Ei

  6. Kinetics of dodecanoic acid adsorption from caustic solution by activated carbon.

    PubMed

    Pendleton, Phillip; Wu, Sophie Hua

    2003-10-15

    This study examines the influences of adsorbent porosity and surface chemistry and of carbon dosage on dodecanoic acid adsorption kinetics from aqueous and 2 M NaOH solutions as batch adsorption processes. Both adsorbents are steam-activated carbons prepared from either coconut or coal precursors. Prior to use the adsorbents were washed in deionized water or 2 M NaOH. Mass transfer coefficients and effective overall diffusion coefficients indicate a minor contribution from adsorbent porosity. In contrast, high surface oxygen content impedes transport to and into the adsorbent structure. Carbon dosage shows a proportional increase in transport coefficients with increasing mass; these coefficients are constant when normalized per unit mass. Neither water nor NaOH treatment of the adsorbents has a significant influence on dodecanoic acid adsorption kinetics. Molecular and Knudsen diffusion coefficients are defined to demonstrate that the overall effective diffusion coefficient values and the diffusion process are controlled by surface diffusion.

  7. Mechanism of amitriptyline adsorption on Ca-montmorillonite (SAz-2).

    PubMed

    Chang, Po-Hsiang; Jiang, Wei-Teh; Li, Zhaohui; Kuo, Chung-Yih; Jean, Jiin-Shuh; Chen, Wan-Ru; Lv, Guocheng

    2014-07-30

    The uptake of amitriptyline (AMI) from aqueous environment by Ca-montmorillonite (SAz-2) was studied in a batch system under different physicochemical conditions. The adsorbent was characterized by X-ray diffraction and Fourier transform infrared (FTIR) analyses. The AMI adsorption on SAz-2 obeyed the Langmuir isotherm with a capacity of 330mg/g (1.05mmol/g) at pH 6-7. The adsorption kinetics was fast, almost reaching equilibrium in 2h, and followed a pseudo-second-order kinetic model. Desorption of exchangeable cations correlated with the AMI adsorption well, indicating that cation exchange was the major mechanism. X-ray diffraction patterns showing significant expansions of the d001 spacing and characteristic FTIR band shifts toward higher frequencies after AMI adsorption onto SAz-2 indicated that the adsorbed AMI molecules were intercalated into the interlayers of the mineral. Thermodynamic parameters based on partitioning coefficients suggested that the AMI adsorption was an endothermic physisorption at high adsorption levels. At low and higher AMI adsorption levels, the intercalated AMI molecules take a horizontal monolayer and bilayer conformation, respectively. The higher adsorption capacity suggested that SAz-2 could be a good candidate to remove AMI from wastewater and would be an important environmental sink for the fate and transport of AMI in soils and groundwater.

  8. Mesoscopic Simulations of Adsorption and Association of PEO-PPO-PEO Triblock Copolymers on a Hydrophobic Surface: From Mushroom Hemisphere to Rectangle Brush.

    PubMed

    Song, Xianyu; Zhao, Shuangliang; Fang, Shenwen; Ma, Yongzhang; Duan, Ming

    2016-11-08

    The dissipative particle dynamics (DPD) method is used to investigate the adsorption behavior of PEO-PPO-PEO triblock copolymers at the liquid/solid interface. The effect of molecular architecture on the self-assembled monolayer adsorption of PEO-PPO-PEO triblock copolymers on hydrophobic surfaces is elucidated by the adsorption process, film properties, and adsorption morphologies. The adsorption thicknesses on hydrophobic surfaces and the diffusion coefficient as well as the aggregation number of Pluronic copolymers in aqueous solution observed in our simulations agree well with previous experimental and numerical observations. The radial distribution function revealed that the ability of self-assembly on hydrophobic surfaces is P123 > P84 > L64 > P105 > F127, which increased with the EO ratio of the Pluronic copolymers. Moreover, the shape parameter and the degree of anisotropy increase with increasing molecular weight and mole ratio of PO of the Pluronic copolymers. Depending on the conformation of different Pluronic copolymers, the morphology transition of three regimes on hydrophobic surfaces is present: mushroom or hemisphere, progressively semiellipsoid, and rectangle brush regimes induced by decreasing molecular weight and mole ratio of EO of Pluronic copolymers.

  9. Adsorption and desorption kinetics of (60)Co and (137)Cs in fresh water rivers.

    PubMed

    Fiengo Pérez, Fabricio; Sweeck, Lieve; Bauwens, Willy; Van Hees, May; Elskens, Marc

    2015-11-01

    Radionuclides released in water systems--as well as heavy metals and organic toxicants--sorb to both the suspended solid particles and the bed sediments. Sorption is usually represented mathematically by the distribution coefficient. This approach implies equilibrium between phases and instantaneous fixation (release) of the pollutant onto (from) the surface of the soil particle. However, empirical evidence suggests that for some radionuclides the fixation is not achieved instantaneously and that the reversibility of the process can be slow. Here the adsorption/desorption kinetics of (60)Co and (137)Cs in fresh water environments were simulated experimentally and later on modelled mathematically, while the influence of the most relevant factors affecting the sorption were taken into account. The experimental results suggest that for adsorption and the desorption more than 24 h are needed to reach equilibrium, moreover, It was observed that the desorption rate constants for (60)Co and (137)Cs lie within ranges which are of two to three orders of magnitude lower than the adsorption rate constants.

  10. Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

    NASA Astrophysics Data System (ADS)

    García-Pérez, E.; Torréns, I. M.; Lago, S.; Dubbeldam, D.; Vlugt, T. J. H.; Maesen, T. L. M.; Smit, B.; Krishna, R.; Calero, S.

    2005-10-01

    Configurational-bias Monte Carlo (CBMC) simulations provide adsorption isotherms, Henry coefficients and heats of adsorption of linear alkanes in sodium-exchanged MFI- and FAU-type zeolites. These simulations were carried out using our newly developed force field that reproduces experimental sodium positions in the dehydrated zeolites, and successfully predicts alkane adsorption properties over a wide range of sodium cation densities, temperatures, and pressures. We derived empirical expressions from the simulation data to describe the adsorption of linear alkanes in MFI- and FAU-type zeolites. These expressions afford a suitable substitute for complex CBMC simulations. In the low coverage regime we provide simple expressions that adequately describe the Henry coefficient and adsorption enthalpy of n-alkanes as a function of sodium density and temperature. The predicted Henry coefficients and heats of adsorption compare extremely well to available experimental data. In the high coverage regime we provide an expression for saturation capacities of linear alkanes in the zeolite. This expression, combined with the expression for the Henry coefficients, provides of the complete adsorption isotherms of pure adsorbents and mixtures, in good agreement with the adsorption isotherms obtained from CBMC.

  11. Measurement of the absorption coefficient using the sound-intensity technique

    NASA Technical Reports Server (NTRS)

    Atwal, M.; Bernhard, R.

    1984-01-01

    The possibility of using the sound intensity technique to measure the absorption coefficient of a material is investigated. This technique measures the absorption coefficient by measuring the intensity incident on the sample and the net intensity reflected by the sample. Results obtained by this technique are compared with the standard techniques of measuring the change in the reverberation time and the standing wave ratio in a tube, thereby, calculating the random incident and the normal incident adsorption coefficient.

  12. Hybrid adsorptive membrane reactor

    NASA Technical Reports Server (NTRS)

    Tsotsis, Theodore T. (Inventor); Sahimi, Muhammad (Inventor); Fayyaz-Najafi, Babak (Inventor); Harale, Aadesh (Inventor); Park, Byoung-Gi (Inventor); Liu, Paul K. T. (Inventor)

    2011-01-01

    A hybrid adsorbent-membrane reactor in which the chemical reaction, membrane separation, and product adsorption are coupled. Also disclosed are a dual-reactor apparatus and a process using the reactor or the apparatus.

  13. Hybrid adsorptive membrane reactor

    SciTech Connect

    Tsotsis, Theodore T.; Sahimi, Muhammad; Fayyaz-Najafi, Babak; Harale, Aadesh; Park, Byoung-Gi; Liu, Paul K. T.

    2011-03-01

    A hybrid adsorbent-membrane reactor in which the chemical reaction, membrane separation, and product adsorption are coupled. Also disclosed are a dual-reactor apparatus and a process using the reactor or the apparatus.

  14. Impact of soil properties on selected pharmaceuticals adsorption in soils

    NASA Astrophysics Data System (ADS)

    Kodesova, Radka; Kocarek, Martin; Klement, Ales; Fer, Miroslav; Golovko, Oksana; Grabic, Roman; Jaksik, Ondrej

    2014-05-01

    The presence of human and veterinary pharmaceuticals in the environment has been recognized as a potential threat. Pharmaceuticals may contaminate soils and consequently surface and groundwater. Study was therefore focused on the evaluation of selected pharmaceuticals adsorption in soils, as one of the parameters, which are necessary to know when assessing contaminant transport in soils. The goals of this study were: (1) to select representative soils of the Czech Republic and to measure soil physical and chemical properties; (2) to measure adsorption isotherms of selected pharmaceuticals; (3) to evaluate impact of soil properties on pharmaceutical adsorptions and to propose pedotransfer rules for estimating adsorption coefficients from the measured soil properties. Batch sorption tests were performed for 6 selected pharmaceuticals (beta blockers Atenolol and Metoprolol, anticonvulsant Carbamazepin, and antibiotics Clarithromycin, Trimetoprim and Sulfamethoxazol) and 13 representative soils (soil samples from surface horizons of 11 different soil types and 2 substrates). The Freundlich equations were used to describe adsorption isotherms. The simple correlations between measured physical and chemical soil properties (soil particle density, soil texture, oxidable organic carbon content, CaCO3 content, pH_H2O, pH_KCl, exchangeable acidity, cation exchange capacity, hydrolytic acidity, basic cation saturation, sorption complex saturation, salinity), and the Freundlich adsorption coefficients were assessed using Pearson correlation coefficient. Then multiple-linear regressions were applied to predict the Freundlich adsorption coefficients from measured soil properties. The largest adsorption was measured for Clarithromycin (average value of 227.1) and decreased as follows: Trimetoprim (22.5), Metoprolol (9.0), Atenolol (6.6), Carbamazepin (2.7), Sulfamethoxazol (1.9). Absorption coefficients for Atenolol and Metoprolol closely correlated (R=0.85), and both were also

  15. Analysis of diffusion-adsorption equivalency of landfill liner systems for organic contaminants.

    PubMed

    Xie, Haijian; Chen, Yunmin; Ke, Han; Tang, Xiaowu; Chen, Renpeng

    2009-01-01

    The equivalence between multilayered barriers regarding diffusion and adsorption was studied. The bottom boundary of the liner system is defined by assuming concentration continuous and flux continuous conditions of the contaminant between the bottom liner layer and the underlying soil. Five different liner systems were compared in terms of solute breakthrough time. The results of the analysis showed that breakthrough time of the hydrophobic organic compounds for a 2-meter-thick compacted clay liner (CCL) could be 3-4 orders of magnitude is greater than the breakthrough time for a geosynthetic clay liner (GCL) composite liner. The GM/GCL and GM/CCL composite liner systems provide a better diffusion barrier for the hydrophilic organic compounds than that for the hydrophobic compounds due to their different Henry's coefficient. The calculated breakthrough times of the organic contaminants for the Chinese standard liner systems were found to be generally greater than those for the GCL alternatives, for the specific conditions examined. If the distribution coefficient increases to 2.8 for the hydrophobic compounds or 1.0 for the hydrophilic compounds, the thickness of the attenuation layer needed to achieve the same breakthrough time as the standard liner systems can be reduced by a factor of about 1.9-2.4. As far as diffusive and adsorption contaminant transport are concerned, GM or GCL is less effective than CCL.

  16. Critical analysis of adsorption data statistically

    NASA Astrophysics Data System (ADS)

    Kaushal, Achla; Singh, S. K.

    2016-09-01

    Experimental data can be presented, computed, and critically analysed in a different way using statistics. A variety of statistical tests are used to make decisions about the significance and validity of the experimental data. In the present study, adsorption was carried out to remove zinc ions from contaminated aqueous solution using mango leaf powder. The experimental data was analysed statistically by hypothesis testing applying t test, paired t test and Chi-square test to (a) test the optimum value of the process pH, (b) verify the success of experiment and (c) study the effect of adsorbent dose in zinc ion removal from aqueous solutions. Comparison of calculated and tabulated values of t and χ 2 showed the results in favour of the data collected from the experiment and this has been shown on probability charts. K value for Langmuir isotherm was 0.8582 and m value for Freundlich adsorption isotherm obtained was 0.725, both are <1, indicating favourable isotherms. Karl Pearson's correlation coefficient values for Langmuir and Freundlich adsorption isotherms were obtained as 0.99 and 0.95 respectively, which show higher degree of correlation between the variables. This validates the data obtained for adsorption of zinc ions from the contaminated aqueous solution with the help of mango leaf powder.

  17. Opto-acoustic measurement of the local light absorption coefficient in turbid media: 1. Monte-Carlo simulation of laser fluence distribution at the beam axis beneath the surface of a turbid medium

    SciTech Connect

    Pelivanov, Ivan M; Barskaya, M I; Podymova, N B; Khokhlova, Tanya D; Karabutov, Aleksander A

    2009-09-30

    A new method for measuring the local light absorption coefficient in turbid media, for example, biological tissues, is proposed. The method is based on the fact that the amplitude of the excited opto-acoustic (OA) signal is proportional to the absorbed laser power density (the product of the light absorption coefficient and the laser fluence) at the medium interface. In the first part of the paper, the influence of the laser beam diameter, the light absorption and reduced scattering coefficients on the maximal amplitude of the laser fluence at the laser beam axis in the near-surface layer of the turbid medium is studied by using the Monte-Carlo simulation. The conditions are predicted under which the amplitude of the OA signal detected in a transparent medium in contact with the scattering medium should remain proportional to the light absorption coefficient of the medium under study, when the scattering coefficient in it changes more than twice. The results of the numerical simulation are used for the theoretical substantiation of the OA method being proposed. (measurement of parametrs of laser radiation)

  18. Evaluation of the adsorption capacity of alkali-treated waste materials for the adsorption of sulphamethoxazole.

    PubMed

    Kurup, Lisha

    2012-01-01

    The present work is to develop potential adsorbents from waste material and employ them for the removal of a hazardous antibacterial, sulphamethoxazole, from the wastewater by the Adsorption technique. The Adsorption technique was used to impound the dangerous antibiotics from wastewater using Deoiled Soya (DOS), an agricultural waste, and Water Hyacinth (WH), a prolific colonizer. The adsorption capacity of these adsorbents was further enhanced by treating them with sodium hydroxide solution and it was seen that the adsorption capacity increases by 10 to 25%. Hence a comparative account of the adsorption studies of all the four adsorbents, i.e. DOS, Alkali-treated DOS, WH and Alkali-treated Water Hyacinth has been discussed in this paper. Different isotherms like Freundlich, Langmuir and Dubinin-Radushkevich were also deduced from the adsorption data. Isotherm studies were in turn used in estimating the thermodynamic parameters. DOS showed sorption capacity of 0.0007 mol g(-1) while Alkali-treated Deoiled Soya exhibited 0.0011 mol g(-1) of sorption capacity, which reveals that the adsorption is higher in case of alkali-treated adsorbent. The mean sorption energy (E) was obtained between 9 and 12 kJ mol, which shows that the reaction proceeds by ion exchange reaction. Kinetic study reveals that the reaction follows pseudo-second-order rate equation. Moreover, mass transfer studies performed for the ongoing processes show that the mass transfer coefficient obtained for alkali-treated moieties was higher than the parent moieties. The breakthrough curves plotted from the column studies show percentage saturation of 90-98%. About 87-97% of sulphamethoxazole was recovered from column by desorption.

  19. Effect of grain size on uranium(VI) surface complexation kinetics and adsorption additivity.

    PubMed

    Shang, Jianying; Liu, Chongxuan; Wang, Zheming; Zachara, John M

    2011-07-15

    The contribution of variable grain sizes to uranium adsorption/desorption was studied using a sediment from the US DOE Hanford site. The sediment was wet sieved into four size fractions: coarse sand (1-2 mm), medium sand (0.2-1 mm), fine sand (0.053-0.2 mm), and clay/silt fraction (<0.053 mm). For each size fraction and their composite (sediment), batch and flow-cell experiments were performed to determine uranium adsorption isotherms and kinetic uranium adsorption and subsequent desorption. The results showed that uranium adsorption isotherms and adsorption/desorption kinetics were size specific, reflecting the effects of size-specific adsorption site concentration and kinetic rate constants. The larger-size fraction had a larger mass percentage in the sediment but with a smaller adsorption site concentration and generally a slower uranium adsorption/desorption rate. The same equilibrium surface complexation reaction and reaction constant could describe uranium adsorption isotherms for all size fractions and the composite after accounting for the effect of adsorption site concentration. Mass-weighted, linear additivity was observed for both uranium adsorption isotherms and adsorption/desorption kinetics in the composite. One important implication of this study is that grain-size distribution may be used to estimate uranium adsorption site and adsorption/desorption kinetic rates in heterogeneous sediments from a common location.

  20. Adsorption of nicotine from aqueous solution onto hydrophobic zeolite type USY

    NASA Astrophysics Data System (ADS)

    Lazarevic, Natasa; Adnadjevic, Borivoj; Jovanovic, Jelena

    2011-07-01

    The isothermal adsorption of nicotine from an aqueous solution onto zeolite type USY was investigated. The adsorption isotherms of nicotine onto the zeolite at different temperatures ranging from 298 to 322 K were determined. It was found that the adsorption isotherms can be described by the model of Freundlich adsorption isotherm. Based on the adsorption isotherms the changes of adsorption heat, free energy and entropy with adsorption degree were determined. The determined decrease of adsorption heat with adsorption degree can be explained by the presence of the adsorption centers of different energy and concentration on interface of zeolite-nicotine solution. It was found that the probability function of density distribution of the heat of adsorption (DDF) has exponential form. It was concluded that the possibility of fitting the adsorption isotherms of nicotine onto the zeolite by Freundlich adsorption isotherm was a direct consequence of that. The determined increase in entropy with the increase in adsorption degree can be explained with the change of phase state of adsorbed nicotine.

  1. Adsorption on Highly Ordered Porous Alumina

    NASA Astrophysics Data System (ADS)

    Mistura, Giampaolo; Bruschi, Lorenzo; Lee, Woo

    2016-10-01

    Porous anodic aluminum oxide (AAO) is characterized by a regular arrangement of the pores with a narrow pore size distribution over extended areas, uniform pore depth, and solid pore walls without micropores. Thanks to significant improvements in anodization techniques, structural engineering of AAO allows to accurately tailor the pore morphology. These features make porous AAO an excellent substrate to study adsorption phenomena. In this paper, we review recent experiments involving the adsorption in porous AAO. Particular attention will be devoted to adsorption in straight and structured pores with a closed end which shed new light on fundamental issues like the origin of hysteresis in closed end pores and the nature of evaporation from ink-bottle pores. The results will be compared to those obtained in other synthetic materials like porous silicon and silica.

  2. Adsorption characteristics of brilliant green dye on kaolin.

    PubMed

    Nandi, B K; Goswami, A; Purkait, M K

    2009-01-15

    Experimental investigations were carried out to adsorb toxic brilliant green dye from aqueous medium using kaolin as an adsorbent. Characterization of kaolin is done by measuring: (i) particle size distribution using particle size analyzer, (ii) BET surface area using BET surface analyzer, and (iii) structural analysis using X-ray diffractometer. The effects of initial dye concentration, contact time, kaolin dose, stirring speed, pH and temperature were studied for the adsorption of brilliant green in batch mode. Adsorption experiments indicate that the extent of adsorption is strongly dependent on pH of solution. Free energy of adsorption (DeltaG0), enthalpy (DeltaH0) and entropy (DeltaS0) changes are calculated to know the nature of adsorption. The calculated values of DeltaG0 at 299K and 323K indicate that the adsorption process is spontaneous. The estimated values of DeltaH0 and DeltaS0 both show the negative sign, which indicate that the adsorption process is exothermic and the dye molecules are organized on the kaolin surface in less randomly fashion than in solution. The adsorption kinetic has been described by first-order, pseudo-second-order and intra-particle-diffusion models. It was observed that the rate of dye adsorption follows pseudo-second-order model for the dye concentration range studied in the present case. Standard adsorption isotherms were used to fit the experimental equilibrium data. It was found that the adsorption of brilliant green on kaolin follows the Langmuir adsorption isotherm.

  3. Adsorption behavior of the catechins and caffeine onto polyvinylpolypyrrolidone.

    PubMed

    Dong, Zhan-Bo; Liang, Yue-Rong; Fan, Fang-Yuan; Ye, Jian-Hui; Zheng, Xin-Qiang; Lu, Jian-Liang

    2011-04-27

    Adsorbent is one of the most important factors for separation efficiency in fixed-bed purification techniques. The adsorption behavior of catechins and caffeine onto polyvinylpolypyrrolidone (PVPP) was investigated by static adsorption tests. The results showed that catechins rather than caffeine were preferred to adsorb onto PVPP since the adsorption selectivity coefficient of total catechins vs caffeine was around 22.5, and that adsorption of catechins could be described by the pseudo-second-order model. Adsorption amount of caffeine onto PVPP in green tea extracts solution was much higher than that in purified caffeine solution although the initial concentration of caffeine was similar in the two solutions, indicating the caffeine might be attached with catechins which were adsorbed by PVPP instead of being adsorbed by PVPP directly. The results also showed that the adsorption capacity of catechins and caffeine decreased with an increase in temperature, and that Freundlich and Langmuir models were both suitable for describing the isothermal adsorption of catechins, but not suitable for caffeine. The predicted maximum monolayer adsorption capacity of total catechins by PVPP was 671.77 mg g(-1) at 20 °C, which was significantly higher than that by other reported adsorbents. The thermodynamics analyses indicated that the adsorption of catechins onto PVPP was a spontaneous and exothermic physisorption process, revealing lower temperature was favorable for the adsorption of catechins. Elution tests showed that the desorption rates of catechins and caffeine were higher than 91% and 99% after two elution stages; in detail, almost all of the caffeine could be washed down at the water eluting stage, while catechins could be recovered at the dimethyl sulfoxide/ethanol solution eluting stage. Thus, the PVPP could be used as an excellent alternative adsorbent candidate for separating catechins from crude tea extracts, although some investigations, such as exploring the new

  4. Irreversible adsorption/desorption of PAHs in sediment/water

    SciTech Connect

    Fu, G.; Kan, A.T.; Tomson, M.B.

    1996-10-01

    Successive adsorption isotherm of phenanthrene on soil corresponds to a constant partition of phenanthrene between the bulk solution and solid phase. This shows that the hydrophobic reaction is a dominant mechanism in adsorption process. However, desorption of PAHs appears irreversibility. Cyclic and multiple adsorption and desorption experiments indicated that there is an irreversibly adsorbed intrinsic capacity in the interaction of PAHs (naphthalene and phenanthrene) and soil in aqueous solution. This irreversible fraction for PAHs (naphthalene and phenanthrene) is about 1000-5000 {mu}g/g normalized on the basis of soil organic carbon. The desorption of PAHs from soil appears biphasic when the total adsorbed capacity is greater than the intrinsic irreversibly adsorbed value. In phase, the partitioning coefficient of desorption of PAHs is similar to that of adsorption. However, the other mechanism may be responsible to control the release of PAHs in phase 2.

  5. The adsorption and reaction of adenine nucleotides on montmorillonite

    NASA Technical Reports Server (NTRS)

    Ferris, James P.; Hagan, William J., Jr.

    1986-01-01

    The binding of AMP to Zn(2+)-montmorillonite is investigated in the presence of salts and Good's zwitterion buffers, PIPES and MES. The initial concentrations of nucleotide and the percent adsorbtion are used to calculate the adsorption isotherms, and the Langmuir adsorption equation is used for the analysis of data. The adsorption coefficient was found to be three times greater in the presence of 0.2 M PIPES than in its absence. In addition, basal spacings measured by X-ray diffraction were increased by the buffer. These results are interpreted in terms of a model in which the adsorption of AMP is mediated by a Zn(2+) complex of PIPES in different orientations in the interlamellar region of the montmorillonite. Mixed ligand complexes of this type are reminiscent of the complexes observed between metal ions and biological molecules in living systems.

  6. Adsorption of gases on carbon molecular sieves

    SciTech Connect

    Vyas, S.N.; Patwardhan, S.R.; Vijayalakshmi, S. . Dept. of Chemical Engineering); Ganesh, K.S. )

    1994-12-01

    Adsorption on carbon molecular sieves (CMS) prepared by coke deposition has become an interesting area of adsorption due to its microporous nature and favorable separation factor on size and shape selectivity basis for many gaseous systems. In the present work CMS was synthesized from coconut shell through three major steps, namely, carbonization, activation, and coke deposition by hydrocarbon cracking. The crushed, washed, and sieved granules of coconut shell (particle size 2--3 mm) were pretreated with sodium silicate solution and oven-dried at 150 C to create the inorganic sites necessary for coke deposition. Carbonization and activation of the dried granules were carried out at 800 C, for 30 min each. The activated char thus produced was subjected to hydrocarbon cracking at 600 C for periods varying from 30 to 180 min. The product samples were characterized in terms of adsorption isotherm, kinetic adsorption curve, surface area, pore volume, pore size distribution, and characteristic energy for adsorption by using O[sub 2], N[sub 2], C[sub 2]H[sub 2], CO[sub 2], C[sub 3]H[sub 6], and CH[sub 4].

  7. Possibility of using adsorption refrigeration unit in district heating network

    NASA Astrophysics Data System (ADS)

    Grzebielec, Andrzej; Rusowicz, Artur; Jaworski, Maciej; Laskowski, Rafał

    2015-09-01

    Adsorption refrigeration systems are able to work with heat sources of temperature starting with 50 °C. The aim of the article is to determine whether in terms of technical and economic issues adsorption refrigeration equipment can work as elements that produce cold using hot water from the district heating network. For this purpose, examined was the work of the adsorption air conditioning equipment cooperating with drycooler, and the opportunities offered by the district heating network in Warsaw during the summer. It turns out that the efficiency of the adsorption device from the economic perspective is not sufficient for production of cold even during the transitional period. The main problem is not the low temperature of the water supply, but the large difference between the coefficients of performance, COPs, of adsorption device and a traditional compressor air conditioning unit. When outside air temperature is 25 °C, the COP of the compressor type reaches a value of 4.49, whereas that of the adsorption device in the same conditions is 0.14. The ratio of the COPs is 32. At the same time ratio between the price of 1 kWh of electric power and 1 kWh of heat is only 2.85. Adsorption refrigeration equipment to be able to compete with compressor devices, should feature COPads efficiency to be greater than 1.52. At such a low driving temperature and even changing the drycooler into the evaporative cooler it is not currently possible to achieve.

  8. Adsorption of star polymers

    NASA Astrophysics Data System (ADS)

    Halperin, A.; Joanny, J. F.

    1991-06-01

    The adsorption of star polymers on a flat solid surface is analyzed by means of scalling arguments based on the Daoud-Cotton blob model. For the adsorption of a single star, consisting of f arms comprising each N monomers, we distinguish three regimes determined by the adsorption energy of a monomer at the surface, δ kT. 1) Strong adsorption characterized by the full adsorption of all arms occurs for δ > (f/N)^{3/5}. 2) A “Sombrero” like structure comprising f_ads fully adsorbed arms and f{-}f_ads free arms is obtained for (f/N)^{3/5}> δ > f^{9/20}/N^{3/5}. 3) Weakly adsorbed stars retain, essentially, the structure of a free star. This regime occurs for δ < f^{9/20}/N^{3/5}. The weakly adsorbed structure may also exist as a metastable state if δ > f^{9/5}/N^{3/5}. Nous étudions l'adsorption de polymères en étoile sur une surface solide en utilisant une approche de lois d'échelles basée sur le modèle de blobs de Daoud et Cotton. Pour une étoile formée de f bras contenant chacun N monomères, nous distinguons trois régimes suivant la valeur de l'énergie d'adsorption d'un monomère sur la surface δ kT. 1) L'adsorption forte caractérisée par une adsorption complète de tous les bras se produit lorsque δ > (f/N)^{3/5}. 2) Une structure en “sombrero” avec f_ads bras adsorbés et f{-}f_ads bras libres est obtenue si f^{9/20}/N^{3/5}δ < (f/N)^{3/5}. 3) Les étoiles faiblement adsorbées gardent une structure très similaire à celle des étoiles libres en solution. Ce régime existe si δ < f^{9/20}/N^{3/5}. La structure correspondant aux étoiles faiblement adsorbées peut aussi exister comme un état métastable si δ > f^{9/5}/N^{3/5}.

  9. Shear viscosity coefficient of liquid lanthanides

    SciTech Connect

    Patel, H. P. Thakor, P. B. Prajapati, A. V.; Sonvane, Y. A.

    2015-05-15

    Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

  10. Mechanistic characterization of adsorption and slow desorption of phenanthrene aged in soils

    SciTech Connect

    Abdul Abu; Steve Smith

    2006-09-01

    Long-term adsorption of phenanthrene to soils was characterized in a silt-loam (LHS), a sandy soil (SBS) from an uncontaminated area of a former coal treatment facility in the north of England and a podzolized soil (CNS) by use of the Polanyi-Manes model, a Langmuir-type model, and a black carbon-water distribution coefficient (K{sub BC}) at a relative aqueous concentration (C{sub e}/S{sub w}) of 0.002 - 0.32. Aqueous desorption kinetic tests and temperature-programmed desorption (TPD) were also used to evaluate phenanthrene diffusivities and desorption activation energies. Adsorption contribution in soils was 48-70% after 30 days and 64-95% after 270 days. Significant increases in adsorption capacity with aging suggest that accessibility of phenanthrene to fractions of SBS soil matrix was controlled by sorptive diffusion at narrow meso- and micropore constrictions. Similar trends were not significant for LHS silt-loam or CNS podzol. Analysis of TPD profiles reveal desorption activation energies of 35-53 kJ/mol and diffusivities of 1.6 x 10{sup -7-}9.7 10{sup -8} cm{sup 2}/s. TPD tests also indicate that the fraction of phenanthrene mass not diffusing from soils was located within micropores and narrow width mesopores with a corresponding volume of 1.83 10{sup -5-}6.3710{sup -5} cm{sup 3}/g. These values were consistent with the modeled adsorption contributions, thus demonstrating the need for such complimentary analytical approach in the risk assessment of organic contaminants. 41 refs., 2 figs., 4 tabs.

  11. Parameterization of cloud droplet formation for global and regional models: including adsorption activation from insoluble CCN

    NASA Astrophysics Data System (ADS)

    Kumar, P.; Sokolik, I. N.; Nenes, A.

    2008-09-01

    Dust and black carbon aerosol have long been known to have potentially important and diverse impacts on cloud droplet formation. Most studies to date focus on the soluble fraction of such particles, and ignore interactions of the insoluble fraction with water vapor (even if known to be hydrophilic). To address this gap, we develop a new parameterization framework that considers cloud droplet formation within an ascending air parcel containing insoluble (but wettable) particles mixed with aerosol containing an appreciable soluble fraction. Activation of particles with a soluble fraction is described through well-established Köhler Theory, while the activation of hydrophilic insoluble particles is treated by "adsorption-activation" theory. In the latter, water vapor is adsorbed onto insoluble particles, the activity of which is described by a multilayer Frankel-Halsey-Hill (FHH) adsorption isotherm modified to account for particle curvature. We further develop FHH activation theory, and i) find combinations of the adsorption parameters AFHH, BFHH for which activation into cloud droplets is not possible, and, ii) express activation properties (critical supersaturation) that follow a simple power law with respect to dry particle diameter. Parameterization formulations are developed for sectional and lognormal aerosol size distribution functions. The new parameterization is tested by comparing the parameterized cloud droplet number concentration against predictions with a detailed numerical cloud model, considering a wide range of particle populations, cloud updraft conditions, water vapor condensation coefficient and FHH adsorption isotherm characteristics. The agreement between parameterization and parcel model is excellent, with an average error of 10% and R2 ~0.98.

  12. Adsorption of humic acids and trace metals in natural waters

    NASA Technical Reports Server (NTRS)

    Leung, W. H.

    1982-01-01

    Studies concerning the interactions between suspended hydrous iron oxide and dissolved humic acids and trace metals are reported. As a major component of dissolved organic matters and its readiness for adsorption at the solid/water interface, humic acids may play a very important role in the organometallic geochemistry of suspended sediments and in determining the fate and distribution of trace metals, pesticides and anions in natural water systems. Most of the solid phases in natural waters contain oxides and hydroxides. The most simple promising theory to describe the interactions of hydrous iron oxide interface is the surface complex formation model. In this model, the adsorptions of humic acids on hydrous iron oxide may be interpreted as complex formation of the organic bases (humic acid oxyanions) with surface Fe ions. Measurements on adsorptions were made in both fresh water and seawater. Attempts have been made to fit our data to Langmuir adsorption isotherm. Adsorption equilibrium constants were determined.

  13. Characterizing particle-scale equilibrium adsorption and kinetics of uranium(VI) desorption from U-contaminated sediments

    USGS Publications Warehouse

    Stoliker, Deborah L.; Liu, Chongxuan; Kent, Douglas B.; Zachara, John M.

    2013-01-01

    Rates of U(VI) release from individual dry-sieved size fractions of a field-aggregated, field-contaminated composite sediment from the seasonally saturated lower vadose zone of the Hanford 300-Area were examined in flow-through reactors to maintain quasi-constant chemical conditions. The principal source of variability in equilibrium U(VI) adsorption properties of the various size fractions was the impact of variable chemistry on adsorption. This source of variability was represented using surface complexation models (SCMs) with different stoichiometric coefficients with respect to hydrogen ion and carbonate concentrations for the different size fractions. A reactive transport model incorporating equilibrium expressions for cation exchange and calcite dissolution, along with rate expressions for aerobic respiration and silica dissolution, described the temporal evolution of solute concentrations observed during the flow-through reactor experiments. Kinetic U(VI) desorption was well described using a multirate SCM with an assumed lognormal distribution for the mass-transfer rate coefficients. The estimated mean and standard deviation of the rate coefficients were the same for all <2 mm size fractions but differed for the 2–8 mm size fraction. Micropore volumes, assessed using t-plots to analyze N2 desorption data, were also the same for all dry-sieved <2 mm size fractions, indicating a link between micropore volumes and mass-transfer rate properties. Pore volumes for dry-sieved size fractions exceeded values for the corresponding wet-sieved fractions. We hypothesize that repeated field wetting and drying cycles lead to the formation of aggregates and/or coatings containing (micro)pore networks which provided an additional mass-transfer resistance over that associated with individual particles. The 2–8 mm fraction exhibited a larger average and standard deviation in the distribution of mass-transfer rate coefficients, possibly caused by the abundance of

  14. Study of the adsorption of aromatic hydrocarbons by marine sediments. Final report

    SciTech Connect

    Henrichs, S.M.; Luoma, M.; Smith, S.

    1997-08-01

    Three aromatic hydrocarbons--benzene, naphthalene, and phenanthrene--were rapidly and strongly adsorbed by intertidal sediments from Jakolof Bay, lower Cook Inlet. Adsorption of phenanthrene was more than twice that of naphthalene and benzene. Adsorption was not completely, rapidly reversible by suspension of the sediment in clean seawater. Longer adsorption reaction times led to decreased desorption, except for benzene. All sites for adsorption on the sediment surface appeared to be equivalent, and availability of adsorption sites did not limit adsorption over the concentration range studied. Adsorption coefficients for phenanthrene varied among sediment samples by as much as a factor of 3. This variability was not correlated with sediment organic carbon content, indicating that organic matter was not solely responsible for the adsorption properties of these sediments. The bioavailability of phenanthrene was decreased by adsorption to sediment. Combined with the finding that adsorption is not completely reversible, these results indicate that adsorption could contribute to the persistence of aromatic hydrocarbons in lower Cook Inlet sediments.

  15. Development of adsorbent from Teflon waste by radiation induced grafting: equilibrium and kinetic adsorption of dyes.

    PubMed

    Goel, N K; Kumar, Virendra; Pahan, S; Bhardwaj, Y K; Sabharwal, S

    2011-10-15

    Mutual radiation grafting technique was employed to graft polyacrylic acid (PAA) onto Polytetrafluoroethylene (Teflon) scrap using high energy gamma radiation. Polyacrylic acid-g-Teflon (PAA-g-Teflon) adsorbent was characterized by grafting extent measurement, FTIR spectroscopy, SEM and wet ability & surface energy analysis. The PAA-g-Teflon adsorbent was studied for dye adsorption from aqueous solution of basic dyes, namely, Basic red 29 (BR29) and Basic yellow 11 (BY11). The equilibrium adsorption data were analyzed by Langmuir and Freundlich adsorption isotherm models, whereas, adsorption kinetics was analyzed using pseudo-first order, pseudo-second order and intra-particle diffusion kinetic models. Equilibrium adsorption of BR29 was better explained by Langmuir adsorption model, while that of BY11 by Freundlich adsorption model. The adsorption capacity for BY11 was more than for BR29. Separation factor (R(L)) was found to be in the range 0 < R(L) < 1, indicating favorable adsorption of dyes. Higher coefficient of determination (r(2) > 0.99) and better agreement between the q(e,cal) and q(e,exp) values suggested that pseudo-second order kinetic model better represents the kinetic adsorption data. The non-linearity obtained for intra-particle diffusion plot indicated, more than one process is involved in the adsorption of basic dyes. The desorption studies showed that ~95% of the adsorbed dye could be eluted in suitable eluent.

  16. Estimating biokinetic coefficients in the PACT™ system.

    PubMed

    Shen, Zhiyao; Arbuckle, Wm Brian

    2016-02-01

    When powdered activated carbon (PAC) is continuously added to the aeration tank of an activated sludge reactor, the modification is called a PACT™ process (for powdered activated carbon treatment). The PAC provides many benefits, but complicates the determination of biological phenomena. Determination of bio-oxidation kinetics in a PACT system is a key to fully understanding enhanced biological mechanisms resulting from PAC addition. A model is developed to account for the main mechanisms involved in the PACT system -- adsorption, air stripping and bio-oxidation. The model enables the investigation of biokinetic information, including possible synergistic effects. Six parallel reactors were used to treat a synthetic waste; three activated sludge and three PACT. The PACT reactors provided significantly reduced effluent TOC (total organic carbon). Biokinetic coefficients were obtained from steady-state data using averaged reactor data and by using all data (22 points for each reactor). As expected, the PACT reactors resulted in a substantial reduction in the effluent concentration of non-biodegradable total organic carbon. The Monod equation's half-saturation coefficient (Ks) was reduced significantly in the PACT reactors, resulting in higher growth rates at lower concentrations. The maximum specific substrate utilization (qm) rate was also reduced about 25% using the averaged data and remained unchanged using all the data. The substrate utilization values are affected by errors in biomass determination and more research is needed to accurately determine biomass.

  17. Characterization of metal adsorption kinetic properties in batch and fixed-bed reactors.

    PubMed

    Chen, J Paul; Wang, Lin

    2004-01-01

    Copper adsorption kinetic properties in batch and fixed-bed reactors were studied in this paper. The isothermal adsorption experiments showed that the copper adsorption capacity of a granular activated carbon (Filtrasorb 200) increased when ionic strength was higher. The presence of EDTA diminished the adsorption. An intraparticle diffusion model and a fixed-bed model were successfully used to describe the batch kinetic and fixed-bed operation behaviors. The kinetics became faster when the solution pH was not controlled, implying that the surface precipitation caused some metal uptake. The external mass transfer coefficient, the diffusivity and the dispersion coefficient were obtained from the modeling. It was found that both external mass transfer and dispersion coefficients increased when the flow rate was higher. Finally effects of kinetic parameters on simulation of fixed-bed operation were conducted.

  18. Evaluation of iodide and iodate for adsorption-desorption characteristics and bioavailability in three types of soil.

    PubMed

    Hong, Chunlai; Weng, Huanxin; Jilani, Ghulam; Yan, Ailan; Liu, Huiping; Xue, Zhiyong

    2012-05-01

    Adsorption-desorption of iodine in two forms, viz., iodide (I(-)) and iodate (IO (3) (-) ), in three types of soil were investigated. The soils were: red soil developed on Quaternary red earths (REQ)- clayey, kaolintic thermic plinthite Aquult, Inceptisol soil (IS) and alluvial soil (AS)-Fluvio-marine yellow loamy soil. The isothermal curves of iodine adsorption on soils were described by Langmuir and Freundlich equation, and the maximum adsorption values (y (m)) were obtained from the simple Langmuir model. As compared with the iodide, the iodate was adsorbed in higher amounts by the soils tested. Among three soils, the REQ soil adsorbed more iodine (I(-) and IO (3) (-) ) than the IS and AS. The distribution coefficient (K (d)) of iodine in the soils decreased exponentially with increasing iodine loading concentration. Desorption of iodine in soil was increased correspondingly with increasing adsorption values. The REQ soil had a greater affinity for iodine than the IS and AS at the same iodine loadings. In the pot experiment cultivated with pakchoi (Brassica chinensis L.) and added with two exogenous iodine sources, the iodide form was quickly taken up by pakchoi and caused more toxicity to the vegetable. The rate of iodine loss from soil was higher for iodide form as compared with the iodate. The iodine bioavailability was the highest but the persistence was the weakest in AS among the three soils tested, and the REQ soil showed just the opposite trend to that of the AS soil. This study is of theoretical importance to understand the relationship between iodine adsorption-desorption characteristics and their bioavailability in different soils and it also has practical implications for seeking effective alternatives of iodine biofortification to prevent iodine deficiency disorders.

  19. Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

    NASA Technical Reports Server (NTRS)

    Wilson, M. A.; Pohorille, A.

    1997-01-01

    The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

  20. Evaluation of Adsorption Properties for Cs and Sr Selective Adsorbents-13171

    SciTech Connect

    Nakai, Tomonori; Wakabayashi, Syunya; Mimura, Hitoshi; Niibori, Yuichi; Kurosaki, Fumio; Matsukura, Minoru; Tanigawa, Hiroshi; Ishizaki, Eiji

    2013-07-01

    The development of effective treatment and disposal methods is very urgent and important subject. Tohoku University and UNION SHOWA have developed various selective adsorbents (zeolites, zeolite sheets and composites loaded with insoluble ferrocyanides) for the effective decontamination of radioactive Cs{sup +} and Sr{sup 2+} As for Cs{sup +} adsorption, CST, chabazite and insoluble ferrocyanides composites had relatively large distribution coefficients (K{sub d}) above 10{sup 3} cm{sup 3}/g and excellent adsorption kinetics in seawater. Even after high temperature calcination at 1,100 deg. C, cesium was still immobilized in the calcined products of Cs{sup +}-zeolites, suggesting high immobilization ability of zeolites for Cs{sup +}. As for Sr{sup 2+} adsorption, A and X zeolites had relatively large K{sub d} values around 10{sup 2} cm{sup 3}/g, and zeolite sheet (A zeolite) exhibited excellent adsorption kinetics in seawater. Considering the decontamination of radioactive Sr{sup 2+} in groundwater, the effects of Ca{sup 2+} and Mg{sup 2+} ions on the K{sub d} value of Sr{sup 2+} were further examined by batch method. The K{sub d} value of Sr{sup 2+} was almost independent of Mg{sup 2+} concentration up to 2,500 ppm, while gradually lowered in the presence of Ca{sup 2+} above 200 ppm, due to the differences in the ionic radius of hydrated ion. The Cs{sup +} and Sr{sup 2+} adsorption ability for KNiFC-A (composite of A zeolite loaded with insoluble ferrocyanides) was examined by batch method. Here the matrix of composite (A zeolite) and loaded ferrocyanides (KNiFC) have high selectivity towards Sr{sup 2+} and Cs{sup +}, respectively. The K{sub d} values of Sr{sup 2+} and Cs{sup +} in seawater were estimated to be above 10{sup 2} and 10{sup 3} cm{sup 3}/g, respectively, indicating the effectiveness for the decontamination of both Sr{sup 2+} and Cs{sup +}. The basic data on the Cs{sup +} and Sr{sup 2+} adsorption properties for selective adsorbents are effective for

  1. Understanding mechanisms of asphaltene adsorption from organic solvent on mica.

    PubMed

    Natarajan, Anand; Kuznicki, Natalie; Harbottle, David; Masliyah, Jacob; Zeng, Hongbo; Xu, Zhenghe

    2014-08-12

    The adsorption process of asphaltene onto molecularly smooth mica surfaces from toluene solutions of various concentrations (0.01-1 wt %) was studied using a surface forces apparatus (SFA). Adsorption of asphaltenes onto mica was found to be highly dependent on adsorption time and asphaltene concentration of the solution. The adsorption of asphaltenes led to an attractive bridging force between the mica surfaces in asphaltene solution. The adsorption process was identified as being controlled by the diffusion of asphaltenes from the bulk solution to the mica surface with a diffusion coefficient on the order of 10(-10) m(2)/s at room temperature, depending on the asphaltene bulk concentration. This diffusion coefficient corresponds to a hydrodynamic molecular radius of approximately 0.5 nm, indicating that asphaltene diffuses to mica surfaces as individual molecules at very low concentration (e.g., 0.01 wt %). Atomic force microscopy images of the adsorbed asphaltenes on mica support the results of the SFA force measurements. The results from the SFA force measurements provide valuable insights into the molecular interactions (e.g., steric repulsion and bridging attraction as a function of distance) of asphaltenes in organic media and hence their roles in crude oil and bitumen production.

  2. Modeling diffusion and adsorption in compacted bentonite: a critical review

    NASA Astrophysics Data System (ADS)

    Bourg, Ian C.; Bourg, Alain C. M.; Sposito, Garrison

    2003-03-01

    The current way of describing diffusive transport through compacted clays is a simple diffusion model coupled to a linear adsorption coefficient ( Kd). To fit the observed results of cation diffusion, this model is usually extended with an adjustable "surface diffusion" coefficient. Description of the negative adsorption of anions calls for a further adjustment through the use of an "effective porosity". The final model thus includes many fitting parameters. This is inconvenient where predictive modeling is called for (e.g., for waste confinement using compacted clay liners). The diffusion/adsorption models in current use have been derived from the common hydrogeological equation of advection/dispersion/adsorption. However, certain simplifications were also borrowed without questioning their applicability to the case of compacted clays. Among these simplifications, the assumption that the volume of the adsorbed phase is negligible should be discussed. We propose a modified diffusion/adsorption model that accounts for the volume of the adsorbed phase. It suggests that diffusion through highly compacted clay takes place through the interlayers (i.e., in the adsorbed phase). Quantitative prediction of the diffusive flux will necessitate more detailed descriptions of surface reactivity and of the mobility of interlayer species.

  3. Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

    SciTech Connect

    Mallon, Elizabeth E.; Babineau, Ian J.; Kranz, Joshua I.; Guefrachi, Yasmine; Siepmann, J. Ilja; Bhan, Aditya; Tsapatsis, Michael

    2011-10-06

    Henry’s constants (K{sub ads}) for adsorption of C₃ polyfunctional molecules onto zeolites from aqueous solutions at 278 K were obtained and compared with the octanol–water partition coefficients, K{sub ow}, which were calculated using the prevalent ClogP group contribution method. K{sub ads} increases linearly with K{sub ow} for these adsorbates on H–ZSM-5 (MFI), FAU, BEA, and ITQ-1 (MWW). K{sub ads} values for C₂–C₆ diol adsorption at 278 K are also linearly correlated with K{sub ow} regardless of interactions in the bulk phase as measured by the solution activity coefficient. Exceptions to the correlation established between K{sub ads} and K{sub ow} are the adsorption of 1,2,ω-triols with carbon number greater than three on H–ZSM-5 and adsorption of all oxygenates studied on FER, which we postulate to be due to the effect of changing adsorption configuration with adsorbate/zeolite structure which cannot be captured by K{sub ow} alone. These results enable the prediction of separation selectivities of biomass-derived compounds on zeolite adsorbents.

  4. New Adsorption Methods.

    ERIC Educational Resources Information Center

    Wankat, Phillip C.

    1984-01-01

    Discusses a simple method for following the movement of a solute in an adsorption or ion exchange system. This movement is used to study a variety of operational methods, including continuous flow and pulsed flow counter-current operations and simulated counter-current systems. Effect of changing thermodynamic variables is also considered. (JM)

  5. SEPARATION BY ADSORPTION

    DOEpatents

    Lowe, C.S.

    1959-06-16

    Separation of Pu from fission products by adsorption on hydrous aluminum silicate is described. The Pu in a HNO/sub 3/ solution is oxidized to the hexavalent state and contacted with the silicate which adsorbs fission products. (T.R.H.)

  6. Measurement and modelling of adsorption equilibrium, adsorption kinetics and breakthrough curve of toluene at very low concentrations on to activated carbon.

    PubMed

    Réguer, Anne; Sochard, Sabine; Hort, Cécile; Platel, Vincent

    2011-01-01

    Indoor air pollution, characterized by many pollutants at very low concentrations, is nowadays known as a worrying problem for human health. Among physical treatments, adsorption is a widely used process, since porous materials offer high capacity for volatile organic chemicals. However, there are few studies in the literature that deal with adsorption as an indoor air pollution treatment. The aim of this study was to investigate the adsorption of toluene on to activated carbon at characteristic indoor air concentrations. Firstly, global kinetic parameters were determined by fitting Thomas's model to experimental data obtained with batch experiments. Then, these kinetic parameters led to the determination of Henry's coefficient, which was checked with experimental data of the adsorption isotherm. Secondly, we simulated a breakthrough curve made at an inlet concentration 10 times higher than the indoor air level. Even if the kinetic parameters in this experiment are different from those in batch experiments, it can be emphasized that the Henry coefficient stays the same.

  7. Removal of radium from acidic solutions containing same by adsorption on coal fly ash

    DOEpatents

    Scheitlin, Frank M.

    1984-01-01

    The invention is a process for the removal of radium from acidic aqueous solutions. In one aspect, the invention is a process for removing radium from an inorganic-acid solution. The process comprises contacting the solution with coal fly ash to effect adsorption of the radium on the ash. The radium-containing ash then is separated from the solution. The process is simple, comparatively inexpensive, and efficient. High radium-distribution coefficients are obtained even at room temperature. Coal fly ash is an inexpensive, acid-resistant, high-surface-area material which is available in large quantities throughout the United States. The invention is applicable, for example, to the recovery of .sup.226 Ra from nitric acid solutions which have been used to leach radium from uranium-mill tailings.

  8. Design theory and performance of cryogenic molecular adsorption refrigeration systems

    NASA Technical Reports Server (NTRS)

    Hartwig, W. H.; Woltman, A. W.; Masson, J. P.

    1978-01-01

    Closed-cycle operation of molecular adsorption refrigeration systems (MARS) has been demonstrated by using thermally cycled zeolites to adsorb and desorb various gases under pressures of 20-60 atm. This paper develops three aspects of the design theory: the physical theory of molecular adsorption of small molecules such as A, N2, N2O and NH3, the design relations for closed-cycle flow for three or more compressors, and the coefficient of performance. This work is intended to demonstrate nonmechanical gas compression for various cryogenic gases than can compete with mechanical systems with a different mix of advantages and disadvantages.

  9. Coefficient Alpha: A Reliability Coefficient for the 21st Century?

    ERIC Educational Resources Information Center

    Yang, Yanyun; Green, Samuel B.

    2011-01-01

    Coefficient alpha is almost universally applied to assess reliability of scales in psychology. We argue that researchers should consider alternatives to coefficient alpha. Our preference is for structural equation modeling (SEM) estimates of reliability because they are informative and allow for an empirical evaluation of the assumptions…

  10. Adsorption Kinetics at Silica Gel/Ionic Liquid Solution Interface.

    PubMed

    Flieger, Jolanta; Tatarczak-Michalewska, Małgorzata; Groszek, Anna; Blicharska, Eliza; Kocjan, Ryszard

    2015-12-10

    A series of imidazolium and pyridinium ionic liquids with different anions (Cl(-), Br(-), BF₄(-), PF₆(-)) has been evaluated for their adsorption activity on silica gel. Quantification of the ionic liquids has been performed by the use of RP-HPLC with organic-aqueous eluents containing an acidic buffer and a chaotropic salt. Pseudo-second order kinetic models were applied to the experimental data in order to investigate the kinetics of the adsorption process. The experimental data showed good fitting with this model, confirmed by considerably high correlation coefficients. The adsorption kinetic parameters were determined and analyzed. The relative error between the calculated and experimental amount of ionic liquid adsorbed at equilibrium was within 7%. The effect of various factors such as initial ionic liquid concentration, temperature, kind of solvent, kind of ionic liquid anion and cation on adsorption efficiency were all examined in a lab-scale study. Consequently, silica gel showed better adsorptive characteristics for imidazolium-based ionic liquids with chaotropic anions from aqueous solutions in comparison to pyridinium ionic liquids. The adsorption was found to decrease with the addition of organic solvents (methanol, acetonitrile) but it was not sensitive to the change of temperature in the range of 5-40 °C.

  11. Mediation of the nanotribological properties of cellulose by chitosan adsorption.

    PubMed

    Nordgren, Niklas; Eronen, Paula; Osterberg, Monika; Laine, Janne; Rutland, Mark W

    2009-03-09

    Cellulosic model surfaces functionalized with chitosan, a naturally occurring cationic biomacromolecule, by in situ adsorption have been studied with an atomic force microscope (AFM) in colloidal probe configuration. The interaction forces on approach and separation, as well as the nanotribological properties, were shown to be highly pH-dependent, and a significant difference in the behavior was seen before and after chitosan adsorption. In general, all forces on approach showed a highly repulsive interaction at shorter distances due to deformation of the probe. At high pH, before chitosan adsorption, a long-range electrostatic repulsion was observed, consistent with DLVO theory. However, at low pH no electrostatic contribution was found before adsorption, probably due to charge neutralization of carboxyl groups. After chitosan adsorption, repulsive forces acting over a much longer distance than predicted by DLVO theory were present at low pH. This effect was ascribed to chain extension of the chitosan species of which the magnitude and the range of the force increased dramatically with higher charge at low pH. In all cases, a typical saw-tooth patterned adhesion was present, with pull-off events occurring at different separations. The frequency of these events after chitosan adsorption was greatly increased at longer distances. Additionally, the adsorbed chitosan markedly reduced the friction, where the largest effect was a 7-fold decrease of the friction coefficient observed at low pH.

  12. Adsorption and desorption of chlorpyrifos to soils and sediments.

    PubMed

    Gebremariam, Seyoum Yami; Beutel, Marc W; Yonge, David R; Flury, Markus; Harsh, James B

    2012-01-01

    Chlorpyrifos, one of the most widely used insecticides, has been detected in air, rain, marine sediments, surface waters, drinking water wells, and solid and liquid dietary samples collected from urban and rural areas. Its metabolite, TCP, has also been widely detected in urinary samples collected from people of various age groups. With a goal of elucidating the factors that control the environmental contamination, impact, persistence, and ecotoxicity of chlorpyrifos, we examine, in this review, the peer-reviewed literature relating to chlorpyrifos adsorption and desorption behavior in various solid-phase matrices. Adsorption tends to reduce chlorpyrifos mobility, but adsorption to erodible particulates, dissolved organic matter, or mobile inorganic colloids enhances its mobility. Adsorption to suspended sediments and particulates constitutes a major off-site migration route for chlorpyrifos to surface waters, wherein it poses a potential danger to aquatic organisms. Adsorption increases the persistence of chlorpyrifos in the environment by reducing its avail- ability to a wide range of dissipative and degradative forces, whereas the effect of adsorption on its ecotoxicity is dependent upon the route of exposure. Chlorpyrifos adsorbs to soils, aquatic sediments, organic matter, and clay minerals to differing degrees. Its adsorption strongly correlates with organic carbon con- tent of the soils and sediments. A comprehensive review of studies that relied on the batch equilibrium technique yields mean and median Kd values for chlorpyrifos of 271 and 116 L/kg for soils, and 385 and 403 L/kg for aquatic sediments. Chlorpyrifos adsorption coefficients spanned two orders of magnitude in soils. Normalizing the partition coefficient to organic content failed to substantially reduce variability to commonly acceptable level of variation. Mean and median values for chlorpyrifos partition coefficients normalized to organic carbon, K, were 8,163 and 7,227 L/kg for soils and 13

  13. Novel three-stage kinetic model for aqueous benzene adsorption on activated carbon.

    PubMed

    Choi, Jae-Woo; Choi, Nag-Choul; Lee, Soon-Jae; Kim, Dong-Ju

    2007-10-15

    We propose a novel kinetic model for adsorption of aqueous benzene onto both granular activated carbon (GAC) and powdered activated carbon (PAC). The model is based on mass conservation of benzene coupled with three-stage adsorption: (1) the first portion for an instantaneous stage or external surface adsorption, (2) the second portion for a gradual stage with rate-limiting intraparticle diffusion, and (3) the third portion for a constant stage in which the aqueous phase no longer interacts with activated carbon. An analytical solution of the kinetic model was validated with the kinetic data obtained from aqueous benzene adsorption onto GAC and PAC in batch experiments with two different solution concentrations (C(0)=300 mg L(-1), 600 mg L(-1)). Experimental results revealed that benzene adsorption for the two concentrations followed three distinct stages for PAC but two stages for GAC. The analytical solution could successfully describe the kinetic adsorption of aqueous benzene in the batch reaction system, showing a fast instantaneous adsorption followed by a slow rate-limiting adsorption and a final long constant adsorption. Use of the two-stage model gave incorrect values of adsorption coefficients in the analytical solution due to inability to describe the third stage.

  14. Adsorption of tetracycline from aqueous solutions onto multi-walled carbon nanotubes with different oxygen contents

    PubMed Central

    Yu, Fei; Ma, Jie; Han, Sheng

    2014-01-01

    Oxidized multi-walled carbon nanotubes (MWCNTs) with different oxygen contents were investigated for the adsorption of tetracycline (TC) from aqueous solutions. As the surface oxygen content of the MWCNTs increased, the maximum adsorption capacity and adsorption coefficient of TC increased to the largest values and then decreased. The relation can be attributed to the interplay between the nanotubes' dispersibility and the water cluster formation upon TC adsorption. The overall adsorption kinetics of TC onto CNTs-3.2%O might be dependent on both intra-particle diffusion and boundary layer diffusion. The maximum adsorption capacity of TC on CNTs-3.2%O was achieved in the pH range of 3.3–8.0 due to formation of water clusters or H-bonds. Furthermore, the presence of Cu2+ could significantly enhanced TC adsorption at pH of 5.0. However, the solution ionic strength did not exhibit remarkable effect on TC adsorption. In addition, when pH is beyond the range (3.3–8.0), the electrostatic interactions caused the decrease of TC adsorption capacity. Our results indicate that surface properties and aqueous solution chemistry play important roles in TC adsorption on MWCNTs. PMID:24937315

  15. Advances in principal factors influencing carbon dioxide adsorption on zeolites

    PubMed Central

    Bonenfant, Danielle; Kharoune, Mourad; Niquette, Patrick; Mimeault, Murielle; Hausler, Robert

    2008-01-01

    We report the advances in the principal structural and experimental factors that might influence the carbon dioxide (CO2) adsorption on natural and synthetic zeolites. The CO2 adsorption is principally govern by the inclusion of exchangeable cations (countercations) within the cavities of zeolites, which induce basicity and an electric field, two key parameters for CO2 adsorption. More specifically, these two parameters vary with diverse factors including the nature, distribution and number of exchangeable cations. The structure of framework also determines CO2 adsorption on zeolites by influencing the basicity and electric field in their cavities. In fact, the basicity and electric field usually vary inversely with the Si/Al ratio. Furthermore, the CO2 adsorption might be limited by the size of pores within zeolites and by the carbonates formation during the CO2 chemisorption. The polarity of molecules adsorbed on zeolites represents a very important factor that influences their interaction with the electric field. The adsorbates that have the most great quadrupole moment such as the CO2, might interact strongly with the electric field of zeolites and this favors their adsorption. The pressure, temperature and presence of water seem to be the most important experimental conditions that influence the adsorption of CO2. The CO2 adsorption increases with the gas phase pressure and decreases with the rise of temperature. The presence of water significantly decreases adsorption capacity of cationic zeolites by decreasing strength and heterogeneity of the electric field and by favoring the formation of bicarbonates. The optimization of the zeolites structural characteristics and the experimental conditions might enhance substantially their CO2 adsorption capacity and thereby might give rise to the excellent adsorbents that may be used to capturing the industrial emissions of CO2. PMID:27877925

  16. Effect of Grain Size on Uranium(VI) Surface Complexation Kinetics and Adsorption Additivity

    SciTech Connect

    Shang, Jianying; Liu, Chongxuan; Wang, Zheming; Zachara, John M.

    2011-07-27

    Laboratory experiments were performed to investigate the contribution of variable grain sizes to uranium adsorption/desorption in a sediment collected from the US DOE Hanford site. The sediment was wet-sieved into four size fractions: coarse sand (1-2 mm), medium sand (0.2-1 mm), fine sand (0.05-0.2 mm), and clay/silt fraction (< 0.05mm). For each size fraction and their composite (sediment), batch experiments were performed to determine uranium adsorption isotherms, and stirred flow-cell experiments were conducted to derive kinetic data of uranium adsorption and subsequent desorption. The results showed that uranium adsorption isotherms and adsorption/desorption kinetics were size-specific, reflecting the effects of size-specific adsorption site concentration and kinetic rate constants. The larger-size fraction had a larger mass percentage in the sediment, but with a smaller adsorption site concentration and generally a slower uranium adsorption/desorption rate. The same equilibrium surface complexation reaction and reaction constant could describe uranium adsorption isotherms for all size fractions and the composite after accounting for the effect of adsorption site concentration. Mass-weighted, linear additivity was observed for both uranium adsorption isotherms and adsorption/desorption kinetics in the composite. Our analysis also showed that uranium adsorption site concentration estimated from the adsorption isotherms was 3 orders of magnitude less than a site concentration estimated from sediment surface area and generic site density. One important implication of this study is that grain size distribution may be used to estimate uranium adsorption site, and adsorption/desorption kinetic rates in heterogeneous sediments from a common location.

  17. Estimation of Reliability Coefficients Using the Test Information Function and Its Modifications.

    ERIC Educational Resources Information Center

    Samejima, Fumiko

    1994-01-01

    The reliability coefficient is predicted from the test information function (TIF) or two modified TIF formulas and a specific trait distribution. Examples illustrate the variability of the reliability coefficient across different trait distributions, and results are compared with empirical reliability coefficients. (SLD)

  18. Adsorption energies and prefactor determination for CH3OH adsorption on graphite.

    PubMed

    Doronin, M; Bertin, M; Michaut, X; Philippe, L; Fillion, J-H

    2015-08-28

    In this paper, we have studied adsorption and thermal desorption of methanol CH3OH on graphite surface, with the specific aim to derive from experimental data quantitative parameters that govern the desorption, namely, adsorption energy Eads and prefactor ν of the Polanyi-Wigner law. In low coverage regime, these two values are interconnected and usually the experiments can be reproduced with any couple (Eads, ν), which makes intercomparison between studies difficult since the results depend on the extraction method. Here, we use a method for determining independently the average adsorption energy and a prefactor value that works over a large range of incident methanol coverage, from a limited set of desorption curves performed at different heating rates. In the low coverage regime the procedure is based on a first order kinetic law, and considers an adsorption energy distribution which is not expected to vary with the applied heating rate. In the case of CH3OH multilayers, Eads is determined as 430 meV with a prefactor of 5 × 10(14) s(-1). For CH3OH submonolayers on graphite, adsorption energy of 470 ± 30 meV and a prefactor of (8 ± 3) × 10(16) s(-1) have been found. These last values, which do not change between 0.09 ML and 1 ML initial coverage, suggest that the methanol molecules form island-like structure on the graphite even at low coverage.

  19. Estimating varying coefficients for partial differential equation models.

    PubMed

    Zhang, Xinyu; Cao, Jiguo; Carroll, Raymond J

    2017-01-11

    Partial differential equations (PDEs) are used to model complex dynamical systems in multiple dimensions, and their parameters often have important scientific interpretations. In some applications, PDE parameters are not constant but can change depending on the values of covariates, a feature that we call varying coefficients. We propose a parameter cascading method to estimate varying coefficients in PDE models from noisy data. Our estimates of the varying coefficients are shown to be consistent and asymptotically normally distributed. The performance of our method is evaluated by a simulation study and by an empirical study estimating three varying coefficients in a PDE model arising from LIDAR data.

  20. Regenerable adsorption system

    NASA Technical Reports Server (NTRS)

    Roychoudhury, Subir (Inventor); Perry, Jay (Inventor); Walsh, Dennis (Inventor)

    2006-01-01

    A method for regenerable adsorption includes providing a substrate that defines at least one layer of ultra short channel length mesh capable of conducting an electrical current therethrough, coating at least a portion of the substrate with a desired sorbent for trace contaminant control or CO.sub.2 sorption, resistively heating the substrate, and passing a flowstream through the substrate and in contact with the sorbent.

  1. Théorie visco-élastique non-extensive V. équations de diffusion, fonctions de distribution, viscosités et coefficients de diffusion, fonctions de corrélation

    NASA Astrophysics Data System (ADS)

    Volino, F.

    This article is an important theoretical development of the previous articles (I) and (III) in which are introduced the basic concepts of the theory. Here, diffusion equations are established and their solutions are given for the simple model with one elastic constant and isotropy of reciprocal space. The classical diffusion laws for translation (Fick law) and rotation are recovered in the limit of very long times. The concepts of microscopic and macroscopic viscosity and self-diffusion coefficient are introduced. The difference between the two concepts vanishes above the transition. It is shown that the macroscopic viscosity and self-diffusion coefficient have a very steep variation with temperature below the transition. Tensorial order parameters are defined for rotation. Formal expressions for the time correlation functions of Legendre polynomials are established. These quantities allow to calculate the main correlations functions for analysis of dielectric relaxation, light scattering, and incoherent neutron scattering. All correlation functions, translational and rotational, are fundamentally non-exponential. Cet article constitue un complément important des articles théoriques initiaux (I) et (III) dans lesquels sont introduits les concepts de base de la théorie. Ce complément concerne l'établissement des équations de diffusion, et de leurs solutions, pour le modèle simple à une constante élastique et une viscosité, et isotropie de l'espace des vecteurs d'onde. Les lois de diffusion classiques pour la translation (loi de Fick) et la rotation sont retrouvées dans la limite des temps très longs. On montre qu'il est nécessaire d'introduire les concepts de viscosité et de coefficient de diffusion microscopiques et macroscopiques. Ces deux concepts se confondent dans la phase désordonnée. Il est montré que la viscosité et le coefficient de diffusion macroscopiques varient de façon considérable avec la température en dessous de la transition

  2. Diffusion Influenced Adsorption Kinetics.

    PubMed

    Miura, Toshiaki; Seki, Kazuhiko

    2015-08-27

    When the kinetics of adsorption is influenced by the diffusive flow of solutes, the solute concentration at the surface is influenced by the surface coverage of solutes, which is given by the Langmuir-Hinshelwood adsorption equation. The diffusion equation with the boundary condition given by the Langmuir-Hinshelwood adsorption equation leads to the nonlinear integro-differential equation for the surface coverage. In this paper, we solved the nonlinear integro-differential equation using the Grünwald-Letnikov formula developed to solve fractional kinetics. Guided by the numerical results, analytical expressions for the upper and lower bounds of the exact numerical results were obtained. The upper and lower bounds were close to the exact numerical results in the diffusion- and reaction-controlled limits, respectively. We examined the validity of the two simple analytical expressions obtained in the diffusion-controlled limit. The results were generalized to include the effect of dispersive diffusion. We also investigated the effect of molecular rearrangement of anisotropic molecules on surface coverage.

  3. Sub-ambient carbon dioxide adsorption properties of nitrogen doped graphene

    SciTech Connect

    Tamilarasan, P.; Ramaprabhu, Sundara

    2015-04-14

    Carbon dioxide adsorption on carbon surface can be enhanced by doping the surface with heterogeneous atoms, which can increase local surface affinity. This study presents the carbon dioxide adsorption properties of nitrogen doped graphene at low pressures (<100 kPa). Graphene was exposed to nitrogen plasma, which dopes nitrogen atoms into carbon hexagonal lattice, mainly in pyridinic and pyrrolic forms. It is found that nitrogen doping significantly improves the CO{sub 2} adsorption capacity at all temperatures, due to the enrichment of local Lewis basic sites. In general, isotherm and thermodynamic parameters suggest that doped nitrogen sites have nearly same adsorption energy of surface defects and residual functional groups. The isosteric heat of adsorption remains in physisorption range, which falls with surface coverage, suggesting the distribution of magnitude of adsorption energy. The absolute values of isosteric heat and entropy of adsorption are slightly increased upon nitrogen doping.

  4. Influence of heat treatment of rayon-based activated carbon fibers on the adsorption of formaldehyde.

    PubMed

    Rong, Haiqin; Ryu, Zhenyu; Zheng, Jingtang; Zhang, Yuanli

    2003-05-15

    The influence of heat treatment of rayon-based activated carbon fibers on the adsorption behavior of formaldehyde was studied. Heat treatment in an inert atmosphere of nitrogen for rayon-based activated carbon fibers (ACFs) resulted in a significant increase in the adsorption capacities and prolongation of breakthrough time on removing of formaldehyde. The effect of different heat-treatment conditions on the adsorption characteristics was investigated. The porous structure parameters of the samples under study were investigated using nitrogen adsorption at the low temperature 77.4 K. The pore size distributions of the samples under study were calculated by density functional theory. With the aid of these analyses, the relationship between structure and adsorption properties of rayon-based ACFs for removing formaldehyde was revealed. Improvement of their performance in terms of adsorption selectivity and adsorption rate for formaldehyde were achieved by heat post-treatment in an inert atmosphere of nitrogen.

  5. A new method for calculating loss coefficients

    SciTech Connect

    Chang, Y.C.; Yang, W.T.; Liu, C.C. . Dept. of Electrical Engineering)

    1994-08-01

    A method is proposed which avoids many limitations associated with traditional B-coefficient loss coefficient calculation. The proposed method, unlike the traditional B-coefficient method, is very fast and can handle line outages. The method utilizes network sensitivity factors which are established from DC load flow solutions. Line outage distribution factors (ODF's) are formulated using changes in network power generations to simulate the outaged line from the network. The method avoids the use of complicated reference frame transformations based upon Kron's tensor analysis. The necessity of data normalization used in least squares and the evaluation of the slope of [theta][sub j] versus PG[sub n] is not necessary with the proposed method. Using IEEE standard 14-bus and 30-bus systems, the method's results are compared against results obtained from an AC load flow program (LFED). The method's solution speed is compared to that of the LFED method, the base case database method and the conventional B-coefficient method based on A[sub jn]-factor. The proposed method is easy to implement and, when compared to other methods, has exhibited good accuracy and rapid execution times. The method is well suited to on-line dispatch applications.

  6. Temperature-dependent adsorption of nitrogen on porous vycor glass

    NASA Astrophysics Data System (ADS)

    Huber, Tito E.; Tsou, Hsi Lung

    1998-03-01

    Adsorption isotherms of N2 have been measured in the temperature range from 77 to 120 K in samples of porous vycor glass. From the Brunauer-Emmett-Teller theory the surface layer coverages are determined. These are found to be temperature dependent. When adsorption-isotherm coverage data are expressed as a function of the adsorption potential δμ, the result is roughly temperature independent for coverages ranging from submonolayer to thin film, below capillary condensation. This characteristic curve, which represents the distribution of adsorption sites vs the adsorption potential, is compared with results from two models for the adsorbate: Dubinin's isotherm for microporous solids and its extension to rough surfaces, which places importance on the porosity of the surface, and Halsey's extension of the Frankel-Halsey-Hill isotherm, which takes into account the long-range variations of the substrate adsorption potential. The impact of this work on the interpretation of N2 adsorption data in terms of a surface area is discussed.

  7. Adsorption-driven translocation of polymer chain into nanopores

    NASA Astrophysics Data System (ADS)

    Yang, Shuang; Neimark, Alexander V.

    2012-06-01

    The polymer translocation into nanopores is generally facilitated by external driving forces, such as electric or hydrodynamic fields, to compensate for entropic restrictions imposed by the confinement. We investigate the dynamics of translocation driven by polymer adsorption to the confining walls that is relevant to chromatographic separation of macromolecules. By using the self-consistent field theory, we study the passage of a chain trough a small opening from cis to trans compartments of spherical shape with adsorption potential applied in the trans compartment. The chain transfer is modeled as the Fokker-Plank diffusion along the free energy landscape of the translocation pass represented as a sum of the free energies of cis and trans parts of the chain tethered to the pore opening. We investigate how the chain length, the size of trans compartment, the magnitude of adsorption potential, and the extent of excluded volume interactions affect the translocation time and its distribution. Interplay of these factors brings about a variety of different translocation regimes. We show that excluded volume interactions within a certain range of adsorption potentials can cause a local minimum on the free energy landscape, which is absent for ideal chains. The adsorption potential always leads to the decrease of the free energy barrier, increasing the probability of successful translocation. However, the translocation time depends non-monotonically of the magnitude of adsorption potential. Our calculations predict the existence of the critical magnitude of adsorption potential, which separates favorable and unfavorable regimes of translocation.

  8. Modeling oxyanion adsorption on ferralic soil, part 2: chromate, selenate, molybdate, and arsenate adsorption.

    PubMed

    Pérez, Claudio; Antelo, Juan; Fiol, Sarah; Arce, Florencio

    2014-10-01

    High levels of oxyanions are found in the soil environment, often as a result of human activity. At high concentrations, oxyanions can be harmful to both humans and wildlife. Information about the interactions between oxyanions and natural samples is essential for understanding the bioavailability, toxicity, and transport of these compounds in the environment. In the present study, the authors investigated the reactivity of different oxyanions (AsO4 , MoO4 , SeO4 , and CrO4 ) at different pH values in 2 horizons of a ferralic soil. By combining available microscopic data on iron oxides with the macroscopic data obtained, the authors were able to use the charge distribution model to accurately describe the adsorption of these 4 oxyanions and thus to determine the surface speciation. The charge distribution model was previously calibrated and evaluated using phosphate adsorption/desorption data. The adsorption behavior on ferralic soil is controlled mainly by the natural iron oxides present, and it is qualitatively analogous to that exhibited by synthetic iron oxides. The highest adsorption was found for arsenate ions, whereas the lowest was found for selenate, with chromate and molybdate ions showing an intermediate behavior.

  9. [Characteristics of DNA adsorption on different sizes red soil colloidal particles].

    PubMed

    Liao, Min; Xie, Xiao-Mei; Fang, Shu; Qiu, Xiao-Bai; Chen, Na; Xu, Ya-Qian; Jiang, Chun-Yan; Chen, Xue-fang

    2013-03-01

    By using balance reaction method, this paper studied the adsorption characteristics and thermodynamic properties of DNA on four kinds of red soil colloids (organic matter-contained coarse clay, organic matter-removed coarse clay, organic matter-contained fine clay, and organic matter-removed fine clay). The DNA adsorption on the four red soil colloids was a process of fast reaction, and the adsorption isotherms were conformed to the Langmuir equation, with the corresponding correlation coefficient (r2) being 0.974, 0. 991, 0. 958, and 0. 975, respectively. The maximum adsorption amount of DNA on the colloidal particles followed the order of organic matter-contained fine clay > organic matter-removed fine clay > organic matter-contained coarse clay > organic matter-removed coarse clay, implying that the size and organic matter content of colloidal particles played an important role in DNA adsorption. Electrolyte concentration and type and adsorption system pH were the main factors affecting the DNA adsorption on the four soil colloids. Within a definite electrolyte concentration range (NaCl < 60 mmol . L-1 and CaCl2 <10 mmol L-1) , the adsorption amount of DNA on the red soil colloids increased significantly with the increase of electrolyte concentration. As compared with sodium ion, calcium ion had a greater promotion effect on the DNA adsorption, but the effect decreased significantly with the increase of adsorption system pH. The DNA adsorption on the organic matter-contained red soil colloids was an endothermic reaction, while the DNA adsorption on the organic matter-removed red soil colloids was an exothermic reaction. The DNA adsorption on the red soil colloids was a process of entropy increase.

  10. Cytoplasmic hydrogen ion diffusion coefficient.

    PubMed Central

    al-Baldawi, N F; Abercrombie, R F

    1992-01-01

    The apparent cytoplasmic proton diffusion coefficient was measured using pH electrodes and samples of cytoplasm extracted from the giant neuron of a marine invertebrate. By suddenly changing the pH at one surface of the sample and recording the relaxation of pH within the sample, an apparent diffusion coefficient of 1.4 +/- 0.5 x 10(-6) cm2/s (N = 7) was measured in the acidic or neutral range of pH (6.0-7.2). This value is approximately 5x lower than the diffusion coefficient of the mobile pH buffers (approximately 8 x 10(-6) cm2/s) and approximately 68x lower than the diffusion coefficient of the hydronium ion (93 x 10(-6) cm2/s). A mobile pH buffer (approximately 15% of the buffering power) and an immobile buffer (approximately 85% of the buffering power) could quantitatively account for the results at acidic or neutral pH. At alkaline pH (8.2-8.6), the apparent proton diffusion coefficient increased to 4.1 +/- 0.8 x 10(-6) cm2/s (N = 7). This larger diffusion coefficient at alkaline pH could be explained quantitatively by the enhanced buffering power of the mobile amino acids. Under the conditions of these experiments, it is unlikely that hydroxide movement influences the apparent hydrogen ion diffusion coefficient. PMID:1617134

  11. Aqueous mercury adsorption by activated carbons.

    PubMed

    Hadi, Pejman; To, Ming-Ho; Hui, Chi-Wai; Lin, Carol Sze Ki; McKay, Gordon

    2015-04-15

    Due to serious public health threats resulting from mercury pollution and its rapid distribution in our food chain through the contamination of water bodies, stringent regulations have been enacted on mercury-laden wastewater discharge. Activated carbons have been widely used in the removal of mercuric ions from aqueous effluents. The surface and textural characteristics of activated carbons are the two decisive factors in their efficiency in mercury removal from wastewater. Herein, the structural properties and binding affinity of mercuric ions from effluents have been presented. Also, specific attention has been directed to the effect of sulfur-containing functional moieties on enhancing the mercury adsorption. It has been demonstrated that surface area, pore size, pore size distribution and surface functional groups should collectively be taken into consideration in designing the optimal mercury removal process. Moreover, the mercury adsorption mechanism has been addressed using equilibrium adsorption isotherm, thermodynamic and kinetic studies. Further recommendations have been proposed with the aim of increasing the mercury removal efficiency using carbon activation processes with lower energy input, while achieving similar or even higher efficiencies.

  12. Multisite adsorption of cadmium on goethite

    SciTech Connect

    Venema, P.; Hiemstra, T.; Riemsdijk, W.H. van

    1996-11-10

    Recently a new general ion adsorption model has been developed for ion binding to mineral surfaces (Hiemstra and van Riemsdijk, 1996). The model uses the Pauling concept of charge distribution (CD) and is an extension of the multi-site complexation (MUSIC) approach. In the CD-MUSIC model the charge of an adsorbing ion that forms an inner sphere complex is distributed over its ligands, which are present in two different electrostatic planes. In this paper the authors have applied the CD-MUSIC model to the adsorption of metal cations, using an extended data set for cadmium adsorbing on goethite. The adsorption of cadmium and the cadmium-proton exchange ratio were measured as function of metal ion concentration, pH, and ionic strength. The data could be described well, taking into account the surface heterogeneity resulting from the presence of two different crystal planes (the dominant 110 face and the minor 021 face). The surface species used in the model are consistent with recent EXAFS data. In accordance with the EXAFS results, high-affinity complexes at the 021 face were used in the model.

  13. PREDICTING SOIL SORPTION COEFFICIENTS OF ORGANIC CHEMICALS USING A NEURAL NETWORK MODEL

    EPA Science Inventory

    The soil/sediment adsorption partition coefficient normalized to organic carbon (Koc) is extensively used to assess the fate of organic chemicals in hazardous waste sites. Several attempts have been made to estimate the value of Koc from chemical structure ...

  14. Chemodynamics of Methyl Parathion and Ethyl Parathion: Adsorption Models for Sustainable Agriculture

    PubMed Central

    Rafique, Uzaira; Balkhair, Khaled S.; Ashraf, Muhammad Aqeel

    2014-01-01

    The toxicity of organophosphate insecticides for nontarget organism has been the subject of extensive research for sustainable agriculture. Pakistan has banned the use of methyl/ethyl parathions, but they are still illegally used. The present study is an attempt to estimate the residual concentration and to suggest remedial solution of adsorption by different types of soils collected and characterized for physicochemical parameters. Sorption of pesticides in soil or other porous media is an important process regulating pesticide transport and degradation. The percentage removal of methyl parathion and ethyl parathion was determined through UV-Visible spectrophotometer at 276 nm and 277 nm, respectively. The results indicate that agricultural soil as compared to barren soil is more efficient adsorbent for both insecticides, at optimum batch condition of pH 7. The equilibrium between adsorbate and adsorbent was attained in 12 hours. Methyl parathion is removed more efficiently (by seven orders of magnitude) than ethyl parathion. It may be attributed to more available binding sites and less steric hindrance of methyl parathion. Adsorption kinetics indicates that a good correlation exists between distribution coefficient (Kd) and soil organic carbon. A general increase in Kd is noted with increase in induced concentration due to the formation of bound or aged residue. PMID:24689059

  15. Synthesis, characterization and cation adsorption of p-aminobenzoic acid intercalated on calcium phosphate

    SciTech Connect

    Silva, Camila F.N.; Lazarin, Angélica M.; Sernaglia, Rosana L.; Andreotti, Elza I.S.

    2012-06-15

    Graphical abstract: Scanning electron microscopy photographs of calcium phosphate (a) and intercalated with p-aminobenzoic acid (b). Highlights: ► Calcium phosphate was intercalated with p-aminobenzoic acid. ► Guest molecule contains nitrogen and oxygen atoms from amine and carboxylic groups. ► These basic centers are potentially useful for cation coordination in ethanol solution. ► Crystal morphology of compounds is lamellar, it agrees with expected structural characteristics. -- Abstract: Crystalline lamellar calcium phosphate retained 4-aminobenzoic acid inside its cavity without leaching. The intense infrared bands in the 1033 and 1010 cm{sup −1} interval confirmed the presence of the phosphonate groups attached to the inorganic layer, with sharp and intense peaks in X-ray diffraction patterns, which gave basal distances of 712 and 1578 pm for the original and the intercalated compounds, respectively. Solid-state {sup 31}P nuclear magnetic resonance spectra presented only one peak for the phosphate groups attached to the main inorganic polymeric structure near −2.4 ppm. The adsorption isotherms from ethanol gave the maximum adsorption capacities of 6.44 and 3.34 mmol g{sup −1} for nickel and cobalt, respectively, which stability constant and distribution coefficient followed Co > Ni.

  16. Chemodynamics of methyl parathion and ethyl parathion: adsorption models for sustainable agriculture.

    PubMed

    Tabassum, Noshabah; Rafique, Uzaira; Balkhair, Khaled S; Ashraf, Muhammad Aqeel

    2014-01-01

    The toxicity of organophosphate insecticides for nontarget organism has been the subject of extensive research for sustainable agriculture. Pakistan has banned the use of methyl/ethyl parathions, but they are still illegally used. The present study is an attempt to estimate the residual concentration and to suggest remedial solution of adsorption by different types of soils collected and characterized for physicochemical parameters. Sorption of pesticides in soil or other porous media is an important process regulating pesticide transport and degradation. The percentage removal of methyl parathion and ethyl parathion was determined through UV-Visible spectrophotometer at 276 nm and 277 nm, respectively. The results indicate that agricultural soil as compared to barren soil is more efficient adsorbent for both insecticides, at optimum batch condition of pH 7. The equilibrium between adsorbate and adsorbent was attained in 12 hours. Methyl parathion is removed more efficiently (by seven orders of magnitude) than ethyl parathion. It may be attributed to more available binding sites and less steric hindrance of methyl parathion. Adsorption kinetics indicates that a good correlation exists between distribution coefficient (Kd) and soil organic carbon. A general increase in Kd is noted with increase in induced concentration due to the formation of bound or aged residue.

  17. Adsorption of Carbon Tetrachloride to Sediments from the UP-1 Operable Unit

    SciTech Connect

    Wellman, Dawn M.; Riley, Robert G.; Parker, Kent E.; Mitroshkov, Alexandre V.

    2006-09-01

    In 2004, Fluor Hanford, Inc. (FHI) drilled several groundwater wells within the 200-UP-1 operable unit to monitor plumes that have been the focus of past remediation activities. Thirteen cores taken from three wells (C4298, C4299, and C4300) were sent to Pacific Northwest National Laboratory for characterization and quantification of contaminant retardation. These cores were 4-inches in diameter by 6-inches in length and were taken from depths near the unconfined aquifer surface (water table) to locations approximately 150 to 180 ft below the water table. Prior to this work, no 200-UP-1 site-specific adsorption data (i.e., values of distribution coefficient [Kd ]) were available for the sediments or key contaminants present in the 200-UP-1 operable unit groundwater plume. Site-specific sorption data for carbon tetrachloride (CCl4) was obtained with the <2 mm size fractions of uncontaminated 200-UP-1 sediments taken from two of these boreholes (C4299 and C4300) and distribution coefficients determined. Each fraction exhibited bimodal CCl4 adsorption isotherms over the concentration range (15 – 2500 μg L-1) for total CCl4 in solution. Sorption of CCl4 was linear over the concentration ranges of 15 to 400 μg L-1 and 400 to 2500 μg L-1. The Kd values measured for the three 200-UP-1 sediments exhibited bimodal sorption with initial Kd values ranging from 0.0002 to 0.0005, and phase 2 values approximately 0.003 for all sediments. The measure Kd values are lower than the range calculated for CCl4 in a Hanford soil (0.016 to 0.83 L/Kg) containing an average organic carbon content of 0.2% (Truex et al., 2001). The best estimate value of Truex et al. (2001) is 0.06 L/Kg based on a 0.1% sediment organic carbon content. However, this estimate is based on an organic carbon content up to an order of magnitude greater than the organic carbon content of the sediments tested herein. Prolonged contact may increase

  18. Adsorption dynamics for the system hydrogen/palladium and its relation to the surface electronic structure

    NASA Astrophysics Data System (ADS)

    Resch, Ch.; Berger, H. F.; Rendulic, K. D.; Bertel, E.

    1994-09-01

    We have determined differential sticking coefficients for a monoenergetic nozzle beam of hydrogen on Pd(111) and Pd(110). In particular the energy dependence and the angular variation of the initial sticking coefficient were measured. The results indicate that adsorption of hydrogen on palladium occurs in parallel processes through a direct path with an activation barrier of perhaps 50 meV or less and a precursor path. There is relatively little difference in the adsorption properties of the (111) and the (110) plane. The appearance of a molecular precursor on the (111) plane can be related to the electronic structure of palladium, in particular to the absence of occupied Shockley surface states, as compared to Ni (111) and Pt (111). Pre-adsorbed potassium on a (110) plane acts as an inhibitor to adsorption. Different inhibiting mechanisms are observed for the direct adsorption path and the precursor path. At high potassium coverage the precursor path is completely suppressed.

  19. Models of adsorption at a line of three-phase contact.

    PubMed

    Widom, B

    2006-11-09

    Two model density distributions at a line of three-phase contact for which the adsorptions are readily calculated are analyzed. One of them provides a numerical illustration of a recently found surprising fact about the thermodynamics of adsorption at such contact lines. A form of the line analogue of the Gibbs adsorption equation is conjectured, and it is noted that the conjecture is in principle testable by computer simulation and by experiment.

  20. Functional constraints on phenomenological coefficients

    NASA Astrophysics Data System (ADS)

    Klika, Václav; Pavelka, Michal; Benziger, Jay B.

    2017-02-01

    Thermodynamic fluxes (diffusion fluxes, heat flux, etc.) are often proportional to thermodynamic forces (gradients of chemical potentials, temperature, etc.) via the matrix of phenomenological coefficients. Onsager's relations imply that the matrix is symmetric, which reduces the number of unknown coefficients is reduced. In this article we demonstrate that for a class of nonequilibrium thermodynamic models in addition to Onsager's relations the phenomenological coefficients must share the same functional dependence on the local thermodynamic state variables. Thermodynamic models and experimental data should be validated through consistency with the functional constraint. We present examples of coupled heat and mass transport (thermodiffusion) and coupled charge and mass transport (electro-osmotic drag). Additionally, these newly identified constraints further reduce the number of experiments needed to describe the phenomenological coefficient.

  1. Wrong Signs in Regression Coefficients

    NASA Technical Reports Server (NTRS)

    McGee, Holly

    1999-01-01

    When using parametric cost estimation, it is important to note the possibility of the regression coefficients having the wrong sign. A wrong sign is defined as a sign on the regression coefficient opposite to the researcher's intuition and experience. Some possible causes for the wrong sign discussed in this paper are a small range of x's, leverage points, missing variables, multicollinearity, and computational error. Additionally, techniques for determining the cause of the wrong sign are given.

  2. Adsorption studies of azotetrazolate and 3,6-dihydrazinotetrazine on peat.

    PubMed

    Borkowski, Andrzej; Rydelek, Paweł; Szala, Mateusz

    2013-01-01

    The objective of our studies was the evaluation of the adsorption process of two high-nitrogen compounds-dihydrazinotetrazine (DHTz) and azotetrazolate ion (AZ)-on a chosen peat. The experiments were performed using a static method at three different temperatures (283, 298, and 333 K). The adsorption process of DHTz and AZ on peat was characterized by isotherms according to the Freundlich and Langmuir models. The obtained correlations between adsorption and equilibrium concentration were in good accordance with the Freundlich and Langmuir models, as confirmed by high values of the correlation coefficients (0.97-0.99). Adsorption of AZ on peat was less efficient than that of DHTz, and this inference was experimentally proven. The maximum surface coverages of peat particles with adsorbate according to the Langmuir model were calculated as 0.02 and 0.17 mol kg(-1) (at 298 K) for AZ and DHTz, respectively. The determined adsorption equilibrium constants confirmed greater adsorption of DHTz on the investigated peat. It can be concluded that adsorption of AZ occurred to a much lesser extent compared to that of DHTz, pointing to a potentially greater threat of migration of soluble azotetrazolates in soil. Standard enthalpies of adsorption estimated for AZ and DHTz were -11.1 and -23.7 kJ mol(-1), respectively. Based on these adsorption enthalpy values, it can be stated that both investigated compounds are adsorbed on peat by a physisorption process.

  3. Adsorption and mobility of linuron in soils as influenced by soil properties, organic amendments, and surfactants.

    PubMed

    Sánchez-Camazano, M; Sánchez-Martín, M J; Delgado-Pascual, R

    2000-07-01

    Adsorption and mobility of the herbicide linuron (3-3, 4-dichlorophenyl-1-methoxy-1-methylurea) in 35 irrigated soils with organic matter (OM) contents in the 0.43-2.59% range and in four natural soils with OM contents in the 4.16-11.69% range were studied using the batch equilibration technique. The adsorption isotherms were found to conform to the Freundlich adsorption equation. The Freundlich constant, K, and the distribution coefficient, K(d), were seen to be highly significantly correlated (p < 0.001) with the OM content when all soils or only those with an OM content above 2% were considered. There was also a significant correlation of K and K(d) with the OM content (p < 0.05) and of K(d) with the clay and silt plus clay contents (p < 0.1) when the soils with a OM content below 2% were considered. On the basis of the R(f)() values obtained by soil TLC, the pesticide was found to be slightly mobile in 77% and moderately mobile in 23% of the soils studied. The results of the leaching of linuron in soil columns unmodified and modified with two organic agricultural amendments, a city refuse compost, and two surfactants (one of them cationic and the other anionic) revealed that the leaching rate and the mass transfer of the herbicide to water were affected, increasing or decreasing according to the characteristics of the amendments and the doses added. These results also point to the usefulness of selected organic materials and surfactants in the development of physicochemical methods for preventing the pollution of soils, sediments and aquifers by hydrophobic pesticides.

  4. Adsorption studies of molasse's wastewaters on activated carbon: modelling with a new fractal kinetic equation and evaluation of kinetic models.

    PubMed

    Figaro, S; Avril, J P; Brouers, F; Ouensanga, A; Gaspard, S

    2009-01-30

    Adsorption kinetic of molasses wastewaters after anaerobic digestion (MSWD) and melanoidin respectively on activated carbon was studied at different pH. The kinetic parameters could be determined using classical kinetic equations and a recently published fractal kinetic equation. A linear form of this equation can also be used to fit adsorption data. Even with lower correlation coefficients the fractal kinetic equation gives lower normalized standard deviation values than the pseudo-second order model generally used to fit adsorption kinetic data, indicating that the fractal kinetic model is much more accurate for describing the kinetic adsorption data than the pseudo-second order kinetic model.

  5. Adsorption of nitrophenol onto activated carbon: isotherms and breakthrough curves.

    PubMed

    Chern, Jia-Ming; Chien, Yi-Wen

    2002-02-01

    The adsorption isotherm of p-nitrophenol onto granular activated carbon in 25 degrees C aqueous solution was experimentally determined by batch tests. Both the Freundlich and the Redlich-Peterson models were found to fit the adsorption isotherm data well. A series of column tests were performed to determine the breakthrough curves with varying bed depths (3-6 cm) and water flow rates (21.6-86.4 cm3/h). Explicit equations for the breakthrough curves of the fixed-bed adsorption processes with the Langmuir and the Freundlich adsorption isotherms were developed by the constant-pattern wave approach using a constant driving force model in the liquid phase. The results show that the half breakthrough time increases proportionally with increasing bed depth but decreases inverse proportionally with increasing water flow rate. The constant-pattern wave approach using the Freundlich isotherm model fits the experimental breakthrough curves quite satisfactorily. A correlation was proposed to predict the volumetric mass-transfer coefficient in the liquid phase successfully. The effects of solution temperature and pH on the adsorption isotherm were also studied and the Tóth model was found to fit the isotherm data well at varying solution temperatures and pHs.

  6. [Adsorption of phenol chemicals by surfactant-modified zeolites].

    PubMed

    Xie, Jie; Wang, Zhe; Wu, De-Yi; Li, Chun-Jie

    2012-12-01

    Two kinds of zeolites were prepared from fly ash and modified by surfactant subsequently. Surfactant-modified zeolites were studied for adsorption of phenol chemicals (phenol, p-chlorphenol, bisphenol A). It showed that the adsorption affinity of zeolite to phenol chemicals was significantly improved after surfactant modification. The adsorption isotherms of phenol chemicals were well fitted by the Langmuir isotherm. For the two surfactant-surfactant modified zeolites, the maximum adsorption amounts of phenol, p-chlorphenol, and bisphenol A calculated from the Langmuir equation were 37.7, 52.36, 90.9 mg x g(-1) and 10.7, 22.83, 56.8 mg x g(-1), respectively. When pH values of solutions were higher than the pK(a) values of phenol chemicals, the removal efficiencies were getting higher with the increase of pH values. The octanol/water partition coefficient (K(ow)) was also found to be an important factor affecting adsorption of phenol chemicals by the modified zeolites. Higher K(ow) value, which means the greater hydrophobicity of the chemicals, resulted in a higher removal.

  7. Adsorption of copper ion on magnetite-immobilised chitin.

    PubMed

    Wong, K S; Wong, K H; Ng, S; Chung, W K; Wong, P K

    2007-01-01

    The adsorption of Cu2+ from aqueous solution by magnetite-immobilised chitin (MC) was studied in batch mode. Two conventional adsorbents, cation exchange resin (CER) and activated carbon (AC) were used for the comparison. The physicochemical parameters including pH, concentration of adsorbent, temperature and initial Cu2+ concentration were optimised. Under the optimised conditions, the removal efficiencies of Cu2+ for MC, CER and AC were 91.67, 93.36 and 89.16%, respectively. In addition, the removal capacities of Cu2+ for MC, CER and AC were 56.71, 74.84 and 6.55 mg/g, respectively. The adsorption isotherm studies indicated that the adsorptive behaviour of Cu2+ on three adsorbents could be well described by the Langmuir model. The maximum adsorption capacities (qmax) for MC, CER and AC were 53.19, 89.29 and 5.82 mg/g, respectively. The applicability of the kinetic model has been investigated for MC. Experimental results indicated that a pseudo-second-order reaction model provided the best description of the data with a correlation coefficient 0.999 for different initial Cu2+ concentrations. The rate constants were also determined. Various thermodynamic parameters such as standard free energy (DeltaG 0), enthalpy (DeltaH 0) and entropy (DeltaS 0) were calculated for predicting the adsorption nature of MC. The results indicated that this system was a spontaneous and endothermic process.

  8. Adsorption and diffusion of carbon dioxide on metal-organic framework (MOF-5)

    SciTech Connect

    Zhao, Z.X.; Li, Z.; Lin, Y.S.

    2009-11-15

    Adsorption equilibrium and diffusion of CO{sub 2} on microporous metal-organic frameworks (MOF-5, or IRMOF-1) crystals were experimentally studied by the gravimetric method in the pressure range up to 1 atm. The MOF-5 crystal cubes of about 40-60 {mu} m in sizes were synthesized by the solvothermal method. Freundlich adsorption isotherm equation can fit well CO{sub 2} adsorption isotherms on MOF-5, with isosteric heat of adsorption of about 34 kJ/mol. Diffusion coefficient of CO{sub 2} in the MOF-5 is in the range of 8.1-11.5 x 10{sup -9} cm{sup 2}/s in 295-331K with activation energy of 7.61 kJ/mol. MOF-5 offers attractive adsorption properties as an adsorbent for separation of CO{sub 2} from flue gas.

  9. A comparative adsorption study: 17β-estradiol onto aerobic granular sludge and activated sludge.

    PubMed

    Zheng, Xiao-ying; He, Yu-jie; Chen, Wei; Wang, Ming-yang; Cao, Su-lan; Ni, Ming; Chen, Yu

    2016-01-01

    Adsorption plays a significant role in removing hydrophobic 17β-estradiol (E2) from wastewater. Batch experiments were conducted to compare the adsorption of E2 onto activated aerobic granular sludge (AGS) and activated sludge (AS), and features evaluated included the adsorption kinetics, thermodynamics, and influence of other environmental factors. By using a non-chemical wet-heat technique, both AGS and AS were treated to inactivated status. Then, after loading E2, the adsorption equilibrium capacity of the AGS was found to be greater than that of the AS at the same initial concentration of E2. Moreover, both the adsorption processes corresponded to a pseudo-second-order kinetic model; the adsorption rate constant of AGS was found to be higher and the half-adsorption time was shorter than that of AS. Next, evaluations of adsorption isotherms and thermodynamics indicated that the adsorption process was mainly a physical process. Lower temperatures facilitated a higher equilibrium adsorption capacity. However, the adsorption binding sites of AGS were distributed more uniformly at higher temperature, in contrast to the distribution found for AS. Finally, acidic conditions and an appropriate ionic strength (0.4 mol/L) were found to be particularly conducive to the adsorption process. Overall, the results showed that AGS has the potential to adsorb E2 with significant efficiency, thereby offering a new and more efficient means of treating E2 and trace oestrogens in wastewater.

  10. Adsorption of basic dyes on granular activated carbon and natural zeolite.

    PubMed

    Meshko, V; Markovska, L; Mincheva, M; Rodrigues, A E

    2001-10-01

    The adsorption of basic dyes from aqueous solution onto granular activated carbon and natural zeolite has been studied using an agitated batch adsorber. The influence of agitation, initial dye concentration and adsorbent mass has been studied. The parameters of Langmuir and Freundlich adsorption isotherms have been determined using the adsorption data. Homogeneous diffusion model (solid diffusion) combined with external mass transfer resistance is proposed for the kinetic investigation. The dependence of solid diffusion coefficient on initial concentration and mass adsorbent is represented by the simple empirical equations.

  11. Carbon Dioxide Adsorption on a 5A Zeolite Designed for CO2 Removal in Spacecraft Cabins

    NASA Technical Reports Server (NTRS)

    Mulloth, Lila M.; Finn, John E.

    1998-01-01

    Carbon dioxide adsorption data were obtained for a 5A zeolite manufactured by AlliedSignal Inc. (Des Plaines, Illinois). The material is planned for use in the Carbon Dioxide Removal Assembly (CDRA) for U.S. elements of the International Space Station. The family of adsorption isotherms covers a temperature range of O to 250 C, and a pressure range of 0.001 to 800 torr. Coefficients of the Toth equation are fit to the data. Isosteric heats of adsorption are derived from the equilibrium loading data.

  12. Importance of surface diffusivities in pesticide adsorption kinetics onto granular versus powdered activated carbon: experimental determination and modeling.

    PubMed

    Baup, S; Wolbert, D; Laplanche, A

    2002-10-01

    Three pesticides (atrazine, bromoxynil and diuron) and two granular activated carbons are involved in equilibrium and kinetic adsorption experiments. Equilibrium is represented by Freundlich isotherm law and kinetic is described by the Homogeneous Surface Diffusion Model, based on external mass transfer and intraparticle surface diffusion. Equilibrium and long-term experiments are conducted to compare Powdered Activated Carbon and Granular Activated Carbon. These first investigations show that crushing GAC into PAC improves the accessibility of the adsorption sites without increasing the number of these sites. In a second part, kinetics experiments are carried out using a Differential Column Batch Reactor. Thanks to this experimental device, the external mass transfer coefficient k(f) is calculated from empirical correlation and the effect of external mass transfer on adsorption is likely to be minimized. In order to obtain the intraparticle surface diffusion coefficient D. for these pesticides, comparisons between experimental kinetic data and simulations are conducted and the best agreement leads to the Ds coefficient. This procedure appears to be an efficient way to acquire surface diffusion coefficients for the adsorption of pesticides onto GAC. Finally it points out the role of surface diffusivity in the adsorption rate. As a matter of fact, even if the amount of the target-compound that could be potentially adsorbed is really important, its surface diffusion coefficient may be small, so that its adsorption may not have enough contact time to be totally achieved.

  13. Liquid-Phase Adsorption Fundamentals.

    ERIC Educational Resources Information Center

    Cooney, David O.

    1987-01-01

    Describes an experiment developed and used in the unit operations laboratory course at the University of Wyoming. Involves the liquid-phase adsorption of an organic compound from aqueous solution on activated carbon, and is relevant to adsorption processes in general. (TW)

  14. [Characteristics of Adsorption Leaching and Influencing Factors of Dimethyl Phthalate in Purple Soil].

    PubMed

    Wang, Qiang; Song, Jiao-yan; Zeng, Wei; Wang, Fa

    2016-02-15

    The typical soil-purple soil in Three Gorges Reservoir was the tested soil, the characteristics of adsorption leaching of dimethyl phthalate (DMP) in contaminated water by the soil, and the influencing factors in the process were conducted using soil column leaching experiment. The results showed that the parabolic equation was the best equation describing adsorption kinetics of DMP by soils. The concentration of DMP in the leaching solution had significant effect on the adsorption amounts of DMP. With the increasing concentration of DMP in the leaching solution, the adsorption capacities of DMP by purple soil increased linearly. The ionic strength and pH in leaching solution had significant effects on adsorption of DMP. On the whole, increasing of the ionic strength restrained the adsorption. The adsorption amounts at pH 5.0-7.0 were more than those under other pH condition. The addition of exogenous organic matter (OM) in purple soil increased the adsorption amount of DMP by purple soil. However, the adsorption amount was less than those with other addition amounts of exogenous OM when the addition of exogenous OM was too high (> or = 30 g x kg(-1)). The addition of surfactant sodium dodecylbenzene sulfonic acid (SDBS) in purple soil increased the adsorption amount of DMP by purple soil. The adsorption amount was maximal when the addition amount of SDBS was 50 mg x kg(-1). However, the adsorption amounts decreased with increasing addition amounts of SDBS although the adsorption amounts were still more than that of the control group, and the adsorption amount was almost equal to that of the control group when the addition amount of SDBS was 800 mg x kg(-1). Continuous leaching time affected the vertical distribution of DMP in the soil column. When the leaching time was shorter, the upper soil column adsorbed more DMP, while the DMP concentrations in upper and lower soil columns became similar with the extension of leaching time.

  15. Removal of Radionuclides from Waste Water at Fukushima Daiichi Nuclear Power Plant: Desalination and Adsorption Methods - 13126

    SciTech Connect

    Kani, Yuko; Kamosida, Mamoru; Watanabe, Daisuke; Asano, Takashi; Tamata, Shin

    2013-07-01

    Waste water containing high levels of radionuclides due to the Fukushima Daiichi Nuclear Power Plant accident, has been treated by the adsorption removal and reverse-osmosis (RO) desalination to allow water re-use for cooling the reactors. Radionuclides in the waste water are collected in the adsorbent medium and the RO concentrate (RO brine) in the water treatment system currently operated at the Fukushima Daiichi site. In this paper, we have studied the behavior of radionuclides in the presently applied RO desalination system and the removal of radionuclides in possible additional adsorption systems for the Fukushima Daiichi waste water treatment. Regarding the RO desalination system, decontamination factors (DFs) of the elements present in the waste water were obtained by lab-scale testing using an RO unit and simulated waste water with non-radioactive elements. The results of the lab-scale testing using representative elements showed that the DF for each element depended on its hydrated ionic radius: the larger the hydrated ionic radius of the element, the higher its DF is. Thus, the DF of each element in the waste water could be estimated based on its hydrated ionic radius. For the adsorption system to remove radionuclides more effectively, we studied adsorption behavior of typical elements, such as radioactive cesium and strontium, by various kinds of adsorbents using batch and column testing. We used batch testing to measure distribution coefficients (K{sub d}s) for cesium and strontium onto adsorbents under different brine concentrations that simulated waste water conditions at the Fukushima Daiichi site. For cesium adsorbents, K{sub d}s with different dependency on the brine concentration were observed based on the mechanism of cesium adsorption. As for strontium, K{sub d}s decreased as the brine concentration increased for any adsorbents which adsorbed strontium by intercalation and by ion exchange. The adsorbent titanium oxide had higher K{sub d}s and it

  16. Zero Pearson coefficient for strongly correlated growing trees

    NASA Astrophysics Data System (ADS)

    Dorogovtsev, S. N.; Ferreira, A. L.; Goltsev, A. V.; Mendes, J. F. F.

    2010-03-01

    We obtained Pearson’s coefficient of strongly correlated recursive networks growing by preferential attachment of every new vertex by m edges. We found that the Pearson coefficient is exactly zero in the infinite network limit for the recursive trees (m=1) . If the number of connections of new vertices exceeds one (m>1) , then the Pearson coefficient in the infinite networks equals zero only when the degree distribution exponent γ does not exceed 4. We calculated the Pearson coefficient for finite networks and observed a slow power-law-like approach to an infinite network limit. Our findings indicate that Pearson’s coefficient strongly depends on size and details of networks, which makes this characteristic virtually useless for quantitative comparison of different networks.

  17. Zero Pearson coefficient for strongly correlated growing trees.

    PubMed

    Dorogovtsev, S N; Ferreira, A L; Goltsev, A V; Mendes, J F F

    2010-03-01

    We obtained Pearson's coefficient of strongly correlated recursive networks growing by preferential attachment of every new vertex by m edges. We found that the Pearson coefficient is exactly zero in the infinite network limit for the recursive trees (m=1). If the number of connections of new vertices exceeds one (m>1), then the Pearson coefficient in the infinite networks equals zero only when the degree distribution exponent gamma does not exceed 4. We calculated the Pearson coefficient for finite networks and observed a slow power-law-like approach to an infinite network limit. Our findings indicate that Pearson's coefficient strongly depends on size and details of networks, which makes this characteristic virtually useless for quantitative comparison of different networks.

  18. Critical review: Radionuclide transport, sediment transport, and water quality mathematical modeling; and radionuclide adsorption/desorption mechanisms

    SciTech Connect

    Onishi, Y.; Serne, R.J.; Arnold, E.M.; Cowan, C.E.; Thompson, F.L.

    1981-01-01

    This report describes the results of a detailed literature review of radionuclide transport models applicable to rivers, estuaries, coastal waters, the Great Lakes, and impoundments. Some representatives sediment transport and water quality models were also reviewed to evaluate if they can be readily adapted to radionuclide transport modeling. The review showed that most available transport models were developed for dissolved radionuclide in rivers. These models include the mechanisms of advection, dispersion, and radionuclide decay. Since the models do not include sediment and radionuclide interactions, they are best suited for simulating short-term radionuclide migration where: (1) radionuclides have small distribution coefficients; (2) sediment concentrations in receiving water bodies are very low. Only 5 of the reviewed models include full sediment and radionuclide interactions: CHMSED developed by Fields; FETRA SERATRA, and TODAM developed by Onishi et al, and a model developed by Shull and Gloyna. The 5 models are applicable to cases where: (1) the distribution coefficient is large; (2) sediment concentrations are high; or (3) long-term migration and accumulation are under consideration. The report also discusses radionuclide absorption/desorption distribution ratios and addresses adsorption/desorption mechanisms and their controlling processes for 25 elements under surface water conditions. These elements are: Am, Sb, C, Ce, Cm, Co, Cr, Cs, Eu, I, Fe, Mn, Np, P, Pu, Pm, Ra, Ru, Sr, Tc, Th, {sup 3}H, U, Zn and Zr.

  19. Orthogonality of spherical harmonic coefficients

    NASA Technical Reports Server (NTRS)

    Mcleod, M. G.

    1980-01-01

    Orthogonality relations are obtained for the spherical harmonic coefficients of functions defined on the surface of a sphere. Following a brief discussion of the orthogonality of Fourier series coefficients, consideration is given to the values averaged over all orientations of the coordinate system of the spherical harmonic coefficients of a function defined on the surface of a sphere that can be expressed in terms of Legendre polynomials for the special case where the function is the sum of two delta functions located at two different points on the sphere, and for the case of an essentially arbitrary function. It is noted that the orthogonality relations derived have found applications in statistical studies of the geomagnetic field.

  20. Adsorption of nanoparticles at the solid-liquid interface.

    PubMed

    Brenner, Thorsten; Paulus, Michael; Schroer, Martin A; Tiemeyer, Sebastian; Sternemann, Christian; Möller, Johannes; Tolan, Metin; Degen, Patrick; Rehage, Heinz

    2012-05-15

    The adsorption of differently charged nanoparticles at liquid-solid interfaces was investigated by in situ X-ray reflectivity measurements. The layer formation of positively charged maghemite (γ-Fe(2)O(3)) nanoparticles at the aqueous solution-SiO(2) interface was observed while negatively charged gold nanoparticles show no adsorption at this interface. Thus, the electrostatic interaction between the particles and the charged surface was determined as the driving force for the adsorption process. The data analysis shows that a logarithmic particle size distribution describes the density profile of the thin adsorbed maghemite layer. The size distribution in the nanoparticle solution determined by small angle X-ray scattering shows an average particle size which is similar to that found for the adsorbed film. The formed magehemite film exhibits a rather high stability.

  1. Transport coefficients of gluonic fluid

    SciTech Connect

    Das, Santosh K.; Alam, Jan-e

    2011-06-01

    The shear ({eta}) and bulk ({zeta}) viscous coefficients have been evaluated for a gluonic fluid. The elastic, gg{yields}gg and the inelastic, number nonconserving, gg{yields}ggg processes have been considered as the dominant perturbative processes in evaluating the viscous coefficients to entropy density (s) ratios. Recently the processes: gg{yields}ggg has been revisited and a correction to the widely used Gunion-Bertsch (GB) formula has been obtained. The {eta} and {zeta} have been evaluated for gluonic fluid with the formula recently derived. At large {alpha}{sub s} the value of {eta}/s approaches its lower bound, {approx}1/4{pi}.

  2. Seebeck coefficient of one electron

    SciTech Connect

    Durrani, Zahid A. K.

    2014-03-07

    The Seebeck coefficient of one electron, driven thermally into a semiconductor single-electron box, is investigated theoretically. With a finite temperature difference ΔT between the source and charging island, a single electron can charge the island in equilibrium, directly generating a Seebeck effect. Seebeck coefficients for small and finite ΔT are calculated and a thermally driven Coulomb staircase is predicted. Single-electron Seebeck oscillations occur with increasing ΔT, as one electron at a time charges the box. A method is proposed for experimental verification of these effects.

  3. CO2 adsorption on chemically modified activated carbon.

    PubMed

    Caglayan, Burcu Selen; Aksoylu, A Erhan

    2013-05-15

    CO2 adsorption capacity of a commercial activated carbon was improved by using HNO3 oxidation, air oxidation, alkali impregnation and heat treatment under helium gas atmosphere. The surface functional groups produced were investigated by diffuse reflectance infrared Fourier transform spectrometer (DRIFTS). CO2 adsorption capacities of the samples were determined by gravimetric analyses for 25-200°C temperature range. DRIFTS studies revealed the formation of carboxylic acid groups on the HNO3 oxidized adsorbents. Increased aromatization and uniform distribution of the Na particles were observed on the samples prepared by Na2CO3 impregnation onto HNO3 oxidized AC support. The adsorption capacities of the nonimpregnated samples were increased by high temperature helium treatments or by increasing the adsorption temperature; both leading to decomposition of surface oxygen groups, forming sites that can easily adsorb CO2. The adsorption capacity loss due to cyclic adsorption/desorption procedures was overcome with further surface stabilization of Na2CO3 modified samples with high temperature He treatments. With Na2CO3 impregnation the mass uptakes of the adsorbents at 20 bars and 25 °C were improved by 8 and 7 folds and at 1 bar were increased 15 and 16 folds, on the average, compared to their air oxidized and nitric acid oxidized supports, respectively.

  4. Chromium adsorption by lignin

    SciTech Connect

    Lalvani, S.B.; Huebner, A.; Wiltowski, T.S.

    2000-01-01

    Hexavalent chromium is a known carcinogen, and its maximum contamination level in drinking water is determined by the US Environmental Protection Agency (EPA). Chromium in the wastewaters from plating and metal finishing, tanning, and photographic industries poses environmental problems. A commercially available lignin was used for the removal of hexavalent as well as trivalent chromium from aqueous solution. It is known that hexavalent chromium is present as an anionic species in the solution. It was found that lignin can remove up to 63% hexavalent and 100% trivalent chromium from aqueous solutions. The removal of chromium ions was also investigated using a commercially available activated carbon. This absorbent facilitated very little hexavalent and almost complete trivalent chromium removal. Adsorption isotherms and kinetics data on the metal removal by lignin and activated carbon are presented and discussed.

  5. High temperature adsorption measurements

    SciTech Connect

    Bertani, R.; Parisi, L.; Perini, R.; Tarquini, B.

    1996-12-31

    Adsorption phenomena are a rich and rather new field of study in geothermal research, in particular at very high temperature. ENEL is interested in the exploitation of geothermal regions with super-heated steam, and it is important to understand the behavior of water-rock interaction. We have analyzed in the 170-200{degrees}C temperature range four samples of Monteverdi cuttings; the next experimental effort will be at 220{degrees}C and over in 1996. The first results of the 1995 runs are collected in this paper. We can highlight four main items: (1) At relative pressures over 0.6 the capillarity forces are very important. (2) There is no significant temperature effect. (3) Adsorbed water can be present, and it is able to multiply by a factor of 15 the estimated reserve of super-heated steam only. (4) Pores smaller than 15 {Angstrom} do not contribute to the adsorbed mass.

  6. High temperature adsorption measurements

    SciTech Connect

    Bertani, R.; Parisi, L.; Perini, R.; Tarquini, B.

    1996-01-24

    Adsorption phenomena are a rich and rather new field of study in geothermal research, in particular at very high temperature. ENEL is interested in the exploitation of geothermal regions with superheated steam, and it is important to understand the behavior of water-rock interaction. We have analyzed in the 170-200 °C temperature range four samples of Monteverdi cuttings; the next experimental effort will be at 220 °C and over in 1996. The first results of the 1995 runs are collected in this paper. We can highlight four main items: 1. At relative pressures over 0.6 the capillarity forces are very important. 2. There is no significant temperature effect. 3. Adsorbed water can be present, and it is able to multiply by a factor of 15 the estimated reserve of super-heated steam only. 4. Pores smaller than 15 Å do not contribute to the adsorbed mass.

  7. Particle-scale CO2 adsorption kinetics modeling considering three reaction mechanisms

    SciTech Connect

    Suh, Dong-Myung; Sun, Xin

    2013-09-01

    In the presence of water (H2O), dry and wet adsorptions of carbon dioxide (CO2) and physical adsorption of H2O happen concurrently in a sorbent particle. The three reactions depend on each other and have a complicated, but important, effect on CO2 capturing via a solid sorbent. In this study, transport phenomena in the sorbent were modeled, including the tree reactions, and a numerical solving procedure for the model also was explained. The reaction variable distribution in the sorbent and their average values were calculated, and simulation results were compared with experimental data to validate the proposed model. Some differences, caused by thermodynamic parameters, were observed between them. However, the developed model reasonably simulated the adsorption behaviors of a sorbent. The weight gained by each adsorbed species, CO2 and H2O, is difficult to determine experimentally. It is known that more CO2 can be captured in the presence of water. Still, it is not yet known quantitatively how much more CO2 the sorbent can capture, nor is it known how much dry and wet adsorptions separately account for CO2 capture. This study addresses those questions by modeling CO2 adsorption in a particle and simulating the adsorption process using the model. As adsorption temperature changed into several values, the adsorbed amount of each species was calculated. The captured CO2 in the sorbent particle was compared quantitatively between dry and wet conditions. As the adsorption temperature decreased, wet adsorption increased. However, dry adsorption was reduced.

  8. Identities for generalized hypergeometric coefficients

    SciTech Connect

    Biedenharn, L.C.; Louck, J.D.

    1991-01-01

    Generalizations of hypergeometric functions to arbitrarily many symmetric variables are discussed, along with their associated hypergeometric coefficients, and the setting within which these generalizations arose. Identities generalizing the Euler identity for {sub 2}F{sub 1}, the Saalschuetz identity, and two generalizations of the {sub 4}F{sub 3} Bailey identity, among others, are given. 16 refs.

  9. Effective Viscosity Coefficient of Nanosuspensions

    NASA Astrophysics Data System (ADS)

    Rudyak, V. Ya.; Belkin, A. A.; Egorov, V. V.

    2008-12-01

    Systematic calculations of the effective viscosity coefficient of nanosuspensions have been performed using the molecular dynamics method. It is established that the viscosity of a nanosuspension depends not only on the volume concentration of the nanoparticles but also on their mass and diameter. Differences from Einstein's relation are found even for nanosuspensions with a low particle concentration.

  10. Integer Solutions of Binomial Coefficients

    ERIC Educational Resources Information Center

    Gilbertson, Nicholas J.

    2016-01-01

    A good formula is like a good story, rich in description, powerful in communication, and eye-opening to readers. The formula presented in this article for determining the coefficients of the binomial expansion of (x + y)n is one such "good read." The beauty of this formula is in its simplicity--both describing a quantitative situation…

  11. Partition coefficients of organic compounds in new imidazolium based ionic liquids using inverse gas chromatography.

    PubMed

    Revelli, Anne-Laure; Mutelet, Fabrice; Jaubert, Jean-Noël

    2009-06-05

    Partition coefficients of organic compounds in four ionic liquids: 1-ethanol-3-methylimidazolium tetrafluoroborate, 1-ethanol-3-methylimidazolium hexafluorophosphate, 1,3-dimethylimidazolium dimethylphosphate and 1-ethyl-3-methylimidazolium diethylphosphate were measured using inverse gas chromatography from 303.3 to 332.55K. The influence of gas-liquid and gas-solid interfacial adsorption of different solutes on ionic liquids was also studied. Most of the polar solutes were retained largely by partition while light hydrocarbons were retained predominantly by interfacial adsorption on the ionic liquids studied in this work. The solvation characteristics of the ionic liquids were evaluated using the Abraham solvation parameter model.

  12. Multiple element airfoils optimized for maximum lift coefficient.

    NASA Technical Reports Server (NTRS)

    Ormsbee, A. I.; Chen, A. W.

    1972-01-01

    Optimum airfoils in the sense of maximum lift coefficient are obtained for incompressible fluid flow at large Reynolds number. The maximum lift coefficient is achieved by requiring that the turbulent skin friction be zero in the pressure rise region on the airfoil upper surface. Under this constraint, the pressure distribution is optimized. The optimum pressure distribution is a function of Reynolds number and the trailing edge velocity. Geometries of those airfoils which will generate these optimum pressure distributions are obtained using a direct-iterative method which is developed in this study. This method can be used to design airfoils consisting of any number of elements. Numerical examples of one- and two-element airfoils are given. The maximum lift coefficients obtained range from 2 to 2.5.

  13. Selective cholesterol adsorption by molecular imprinted polymeric nanospheres and application to GIMS.

    PubMed

    Inanan, Tülden; Tüzmen, Nalan; Akgöl, Sinan; Denizli, Adil

    2016-11-01

    Molecular imprinted polymers (MIPs) are tailor-made materials with selective recognition to the target. The goals of this study were to prepare cholesterol imprinted polymeric nanospheres (CIPNs) and optimize their adsorption parameters and also to use CIPNs for adsorption of cholesterol (CHO), which is an important physiological biomacromolecule, from gastrointestinal mimicking solution (GIMS). Pre-polymerization complex was prepared using CHO as template and N-methacryloylamido-(l)-phenylalanine methyl ester (MAPA). This complex was polymerized with 2-hydroxyethyl methacrylate (HEMA). CHO was removed by MeOH and tetrahydrofuran (THF). Adsorption studies were performed after chacterization studies to interrogate the effects of time, initial concentration, temperature, and ionic strength on CHO adsorption onto CIPNs. Maximum adsorption capacity (714.17mg/g) was higher than that of cholesterol imprinted polymers in literature. Pseudo-second-order kinetics and Langmuir isotherm fitted best with the adsorption onto CIPNs. 86% of adsorbed cholesterol was desorbed with MeOH:HAc (80:20, v/v) and CIPNs were used in adsorption-desorption cycle for 5-times with a decrease as 12.28%. CHO analogues; estron, estradiol, testosterone, and progesterone were used for competitive adsorption. The relative selectivity coefficients of CINPs for cholesterol/estron and cholesterol/testosterone were 3.84 and 10.47 times greater than the one of non-imprinted polymeric nanospheres (NIPNs) in methanol, respectively.

  14. Removal of phenolic compounds from aqueous phase by adsorption onto polymer supported iron nanoparticles.

    PubMed

    Sen, Bhupendra K; Deshmukh, Dhananjay K; Deb, Manas K; Verma, Devsharan; Pal, Jolly

    2014-11-01

    The removal of phenolic compounds, i.e., o-cresol, m-cresol, and p-cresol from aqueous solution have been evaluated employing activated carbon (AC) coated with polymer supported iron nanoparticles (FeNPs). The synthesized FeNPs were characterized by scanning electron microscope and X-ray diffraction analysis. High correlation coefficient values indicated that the adsorption of phenolic compounds onto AC coated with polyvinylpyrrolidon (PVP) supported FeNPs obey Freundlich and Langmuir adsorption isotherms. Higher Freundlich and Langmuir constant values for AC coated with PVP supported FeNPs indicated its greater efficiency than AC. The adsorption data are well represented by both the Freundlich and Langmuir isotherms, indicating favourable adsorption of cresols by the adsorbents. Cresols were effectively removed (90 %) by adsorption process from aqueous solution using AC coated with FeNPs. The percentage removal of above phenolic compounds was studied under varying experimental conditions such as pH, temperature, adsorbent dosage, and contact time. The adsorption of phenolic compounds is quite sensitive to pH of the suspension and optimum uptake value was found at pH 7.0. Temperature also has a favorable effect on adsorption when varied from 20 to 50°C. On the contrary, beyond 30°C, a decrease in the adsorption was noticed.

  15. Random sequential adsorption on fractals.

    PubMed

    Ciesla, Michal; Barbasz, Jakub

    2012-07-28

    Irreversible adsorption of spheres on flat collectors having dimension d < 2 is studied. Molecules are adsorbed on Sierpinski's triangle and carpet-like fractals (1 < d < 2), and on general Cantor set (d < 1). Adsorption process is modeled numerically using random sequential adsorption (RSA) algorithm. The paper concentrates on measurement of fundamental properties of coverages, i.e., maximal random coverage ratio and density autocorrelation function, as well as RSA kinetics. Obtained results allow to improve phenomenological relation between maximal random coverage ratio and collector dimension. Moreover, simulations show that, in general, most of known dimensional properties of adsorbed monolayers are valid for non-integer dimensions.

  16. Galactose adsorption on Ru(0001)

    NASA Astrophysics Data System (ADS)

    Alatalo, Matti; Puisto, Mikko

    2014-03-01

    In order to understand the valorisation of biomass, it is essential to study the behavior of sugar molecules on catalytic surfaces. We have studied the adsorption of galactose molecules on the Ru(0001) surface using first principles calculations. We present results for the fully relaxed configurations of the molecule at different adsorption sites. We also compare the effect of the inclusion of the van der Waals interactions on both the energetics of the free galactose molecule and the adsorption energy of galactose on Ru(0001). We compare our results, obtained using periodically repeated supercells, to those obtained with cluster calculations.

  17. Adsorption on molecularly imprinted polymers of structural analogues of a template. Single-component adsorption isotherm data

    SciTech Connect

    Kim, Hyunjung; Guiochon, Georges A

    2005-10-01

    The equilibrium adsorption isotherms on two otherwise identical polymers, one imprinted with Fmoc-L-tryptophan (Fmoc-L-Trp) (MIP), the other nonimprinted (NIP), of compounds that are structural analogues of the template were acquired by frontal analysis (FA) in an acetonitrile/acetic acid (99/1 v/v) mobile phase, over a wide concentration range (from 0.005 to 50 mM). These analogues were Fmoc-L-tyrosine, Fmoc-L-serine, Fmoc-L-phenyalanine, Fmoc-glycine (Fmoc-Gly), Fmoc-L-tryptophan pentafluorophenyl ester (Fmoc-L-Trp(OPfp)), and their antipodes. These substrates have different numbers of functional groups able to interact with the 4-vinylpyridine groups of the polymer. For a given number of the functional groups, these substrates have different hydrophobicities of their side groups (as indicated by their partition coefficients (log P{sub ow}) in the octanol-water system (e.g., from 4.74 for Fmoc-Trp to 2.53 for Fmoc-Gly)). Statistical results from the fitting of the FA data to Langmuirian isotherm models, the calculation of the affinity energy distribution, and the comparison of calculated and experimental band profiles show that all these sets of FA data are best accounted for by a tri-Langmuir isotherm model, except for the data of Fmoc-L-Trp(OPfp) that are best modeled by a simple Langmuir isotherm. So, all compounds but Fmoc-L-Trp(OPfp) find three different types of adsorption sites on both the MIP and the NIP. The properties of these different types of sites were studied systematically. The results show that the affinity of the structural analogues for the NIP is controlled mostly by the number of the functional groups on the substrates and somewhat by the hydrophobicity of their side groups. These two factors control also the MIP affinity toward the enantiomers of the structural analogues that have a stereochemistry different from that of the template. In contrast, the affinity of the highest affinity sites of the MIP toward the enantiomers of these

  18. Competitive adsorption of metal cations onto two gram positive bacteria: testing the chemical equilibrium model

    NASA Astrophysics Data System (ADS)

    Fowle, David A.; Fein, Jeremy B.

    1999-10-01

    In order to test the ability of a surface complexation approach to account for metal-bacteria interactions in near surface fluid-rock systems, we have conducted experiments that measure the extent of adsorption in mixed metal, mixed bacteria systems. This study tests the surface complexation approach by comparing estimated extents of adsorption based on surface complexation modeling to those we observed in the experimental systems. The batch adsorption experiments involved Ca, Cd, Cu, and Pb adsorption onto the surfaces of 2 g positive bacteria: Bacillus subtilis and Bacillus licheniformis. Three types of experiments were performed: 1. Single metal (Ca, Cu, Pb) adsorption onto a mixture of B. licheniformis and B. subtilis; 2. mixed metal (Cd, Cu, and Pb; Ca and Cd) adsorption onto either B. subtilis or B. licheniformis; and 3. mixed or single metal adsorption onto B. subtilis and B. licheniformis. %Independent of the experimental results, and based on the site specific stability constants for Ca, Cd, Cu, and Pb interactions with the carboxyl and phosphate sites on B. licheniformis and B. subtilis determined by Fein et al. (1997), by Daughney et al. (1998) and in this study, we estimate the extent of adsorption that is expected in the above experimental systems. Competitive cation adsorption experiments in both single and double bacteria systems exhibit little adsorption at pH values less than 4. With increasing pH above 4.0, the extent of Ca, Cu, Pb and Cd adsorption also increases due to the increased deprotonation of bacterial surface functional groups. In all cases studied, the estimated adsorption behavior is in excellent agreement with the observations, with only slight differences that were within the uncertainties of the estimation and experimental procedures. Therefore, the results indicate that the use of chemical equilibrium modeling of aqueous metal adsorption onto bacterial surfaces yields accurate predictions of the distribution of metals in complex

  19. Intraparticle heat and mass transfer characteristics of silica-gel/water vapor adsorption

    SciTech Connect

    Yamamoto, Eri; Watanabe, Fujio; Hasatani, Masanobu

    1999-07-01

    Recently, highly efficient energy utilization systems which extensively employ adsorption phenomena such as pressure swing adsorption, heat storage, adsorption heat pump, etc. are being regarded as one of the countermeasures for environmental issues such as green house effect and ozone layer destruction. An Adsorption Heat Pump (AHP) has been investigated as one of the important techniques via which cold heat energy is obtained from waste thermal energy below 373K without using electricity and CFCs. An AHP normally consists of an adsorber and an evaporator/condenser and cold heat energy is generated by latent heat of evaporation during adsorption process. For realizing the AHP technology, it has been pointed out that the development of an adsorber with optimum heat and mass transfer characteristics is essentially important. In this study, experimental studies were carried out which was based on the data of temperature inside the adsorbent particle and adsorptivity profiles at the adsorption/desorption process by volumetric method. To clarify adsorption mechanism relatively large silica-gel particle (7 mm f) was used. Temperature distribution in the particle is determined at the center, at one half radius in the radial direction and at the surface by using very thin (30 mm f) thermocouples. The temperatures at these points simultaneously increase/decrease as soon as the adsorption/desorption started, reached their respective maximum/minimum values and then return to initial temperature. The temperature profiles for the adsorption process show that the temperature at the surface is initially slightly higher than the other two points. All three points reached their respective maximum temperature at the same time with the temperature at the center point the highest and at the surface the lowest. The temperature profiles during the desorptive process are almost exactly the opposite to that of the adsorption process. This shows that the adsorption phenomena can take

  20. Ion adsorption and its influence on direct current electric field induced deformations of flexoelectric nematic layers

    NASA Astrophysics Data System (ADS)

    Derfel, Grzegorz; Buczkowska, Mariola

    2011-07-01

    The influence of ion adsorption on the behavior of the nematic liquid crystal layers is studied numerically. The homeotropic flexoelectric layer subjected to the dc electric field is considered. Selective adsorption of positive ions is assumed. The analysis is based on the free energy formalism for ion adsorption. The distributions of director orientation angle, electric potential, and ion concentrations are calculated by numerical resolving of suitable torques equations and Poisson equation. The threshold voltages for the deformations are also determined. It was shown that adsorption affects the distributions of both cations and anions. Sufficiently large number of adsorbed ions leads to spontaneous deformation arising without any threshold if the total number of ions creates sufficiently strong electric field with significant field gradients in the neighborhood of electrodes. The spontaneous deformations are favored by strong flexoelectricity, large thickness, large ion concentrations, weak anchoring, and large adsorption energy.

  1. Computer-based numerical simulations of adsorption in nanostructures

    NASA Astrophysics Data System (ADS)

    Khashimova, Diana

    2014-08-01

    Zeolites are crystalline oxides with uniform, molecular-pore diameters of 3-14Å. Significant developments since 1950 made production of synthetic zeolites with high purity and controlled chemical composition possible. In powder-form, zeolites are major role-players in high-tech, industrial catalysis, adsorption, and ion exchange applications. Understanding properties of thin-film zeolites has been a focus of recent research. The ability to fine-tune desired macroscopic properties by controlled alteration at the molecular level is paramount. The relationships between macroscopic and molecular-level properties are established by experimental research. Because generating macroscopic, experimental data in a controlled laboratory can be prohibitively costly and time-consuming, reliable numerical simulations, which remove such difficulties, are an attractive alternative. Using a Configurational Biased Monte Carlo (CBMC) approach in grand canonical ensemble, numerical models for pure component and multicomponent adsorption processes were developed. Theoretical models such as ideal (IAST) and real adsorbed solution theory (RAST) to predict mixture adsorption in nanopores were used for comparison. Activity coefficients used in RAST calculations were determined from the Wilson, spreading pressure and COSMO-RS models. Investigative testing of the method on known materials, represented by all-silica zeolites such as MFI (channel type) and DDR (cage type), proved successful in replicating experimental data on adsorption of light hydrocarbons - alkanes, such as methane, ethane, propane and butane. Additionally, adsorption of binary and ternary mixtures was simulated. The given numerical approach developed can be a powerful, cost and time saving tool to predict process characteristics for different molecular-structure configurations. The approach used here for simulating adsorption properties of nanopore materials including process characteristics, may have great potential for

  2. Adsorption of Cd(II) and Pb(II) from aqueous solutions on activated alumina.

    PubMed

    Naiya, Tarun Kumar; Bhattacharya, Ashim Kumar; Das, Sudip Kumar

    2009-05-01

    The ability of activated alumina as synthetic adsorbent was investigated for adsorptive removal of Cd(II) and Pb(II) ions from aqueous solutions. Various physico-chemical parameters such as pH, initial metal ion concentration, and adsorbent dosage level and equilibrium contact time were studied. The optimum solution pH for adsorption of Cd(II) and Pb(II) from aqueous solutions was found to be 5. Kinetics data were best described by pseudo-second order model. The effective particle diffusion coefficient of Cd(II) and Pb(II) are of the order of 10(-10) m(2)/s. Values of mass transfer coefficient were estimated as 4.868x10(-6) cm/s and 6.85x10(-6) cm/s for Cd(II) and Pb(II) adsorption respectively. The equilibrium adsorption data for Cd(II) and Pb(II) were better fitted to Langmuir adsorption isotherm model. The thermodynamic studies indicated that the adsorption was spontaneous and exothermic for Cd(II) adsorption and endothermic for Pb(II). The sorption energy calculated from Dubinin-Radushkevich isotherm were 11.85 kJ/mol and 11.8 kJ/mol for the adsorption of Cd(II) and Pb(II) respectively which indicated that both the adsorption processes were chemical in nature. Desorption studies were carried out using dilute mineral acids. Application studies carried out using industrial waste water samples containing Cd(II) and Pb(II) showed the suitability of activated alumina in waste water treatment plant operation.

  3. Refinements in the Semi-Empirical Accommodation Coefficient Model for Satellites

    NASA Astrophysics Data System (ADS)

    Pilinski, Marcin; Argrow, Brian; Palo, Scott

    Aerodynamic drag is often the most significant perturbation in low Earth orbit (LEO) and the prediction of this force and its variability is crucial to orbit determination and prediction as well as to the measurement of atmospheric density via satellite drag. The most uncertain parameter in determining aerodynamic forces on satellites is the drag coefficient which is a function of atmospheric properties, satellite velocity, and the nature of gas-surface interactions. The last category is often summarized by the energy accommodation coefficient which is a measure of the energy lost at the surface by incoming gas particles and ranges from 0 (no energy loss) to 1 (particle reflects with the energy of the surface). This is a very important variable as the satellite drag coefficient could vary as much as 30% depending on the accommodation coefficient values. To facilitate the computation of accurate satellite drag, we present an accommodation coefficient model that is an improvement over interpolation of tabulated values. A previous model, which is based on the idea of atomic oxygen adsorption on satellite surfaces in circular LEO, is elaborated to achieve a wider range of applicability and to improve accuracy. First, the relationship between adsorption and accommodation is refined using a weighted average of accommodation behavior in previously studied gas-surface regimes. Next, we explore the effects of multi-layer adsorption on the agreement between model and tabulated values. The model is also extended to highly elliptical orbits by including the effect of kinetic energy on the sticking coefficient of atomic oxygen. This last improvement is a result of accommodation measurements made using Air Force Space Command observations of rocket bodies in highly eccentric orbits. Finally, a comparison of the accommodation coefficient model with existing data is presented along with estimates of its accuracy.

  4. Bromide Adsorption by Reference Minerals and Soils

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Bromide, Br-, adsorption behavior was investigated on amorphous Al and Fe oxide, montmorillonite, kaolinite, and temperate and tropical soils. Bromide adsorption decreased with increasing solution pH with minimal adsorption occurring above pH 7. Bromide adsorption was higher for amorphous oxides t...

  5. Centrifugal Adsorption Cartridge System

    NASA Technical Reports Server (NTRS)

    Gonda, Steve R.; Tsao, Yow-Min D.; Lee, Wenshan

    2004-01-01

    The centrifugal adsorption cartridge system (CACS) is an apparatus that recovers one or more bioproduct(s) from a dilute aqueous solution or suspension flowing from a bioreactor. The CACS can be used both on Earth in unit gravity and in space in low gravity. The CACS can be connected downstream from the bioreactor; alternatively, it can be connected into a flow loop that includes the bioreactor so that the liquid can be recycled. A centrifugal adsorption cartridge in the CACS (see figure) includes two concentric cylinders with a spiral ramp between them. The volume between the inner and outer cylinders, and between the turns of the spiral ramp is packed with an adsorbent material. The inner cylinder is a sieve tube covered with a gas-permeable, hydrophobic membrane. During operation, the liquid effluent from the bioreactor is introduced at one end of the spiral ramp, which then constrains the liquid to flow along the spiral path through the adsorbent material. The spiral ramp also makes the flow more nearly uniform than it would otherwise be, and it minimizes any channeling other than that of the spiral flow itself. The adsorbent material is formulated to selectively capture the bioproduct(s) of interest. The bioproduct(s) can then be stored in bound form in the cartridge or else eluted from the cartridge. The centrifugal effect of the spiral flow is utilized to remove gas bubbles from the liquid. The centrifugal effect forces the bubbles radially inward, toward and through the membrane of the inner cylinder. The gas-permeable, hydrophobic membrane allows the bubbles to enter the inner cylinder while keeping the liquid out. The bubbles that thus enter the cylinder are vented to the atmosphere. The spacing between the ramps determines rate of flow along the spiral, and thereby affects the air-bubble-removal efficiency. The spacing between the ramps also determines the length of the fluid path through the cartridge adsorbent, and thus affects the bioproduct

  6. Arsenate Uptake by Calcite: Macroscopic and Spectroscopic Characterization of Adsorption and Incorporation Mechanisms

    SciTech Connect

    Alexandratos,V.; Elzinga, E.; Reeder, R.

    2007-01-01

    Batch uptake experiments and X-ray element mapping and spectroscopic techniques were used to investigate As(V) (arsenate) uptake mechanisms by calcite, including adsorption and coprecipitation. Batch sorption experiments in calcite-equilibrated suspensions (pH 8.3; PCO{sub 2} = 10{sup -3.5} atm) reveal rapid initial sorption to calcite, with sorption rate gradually decreasing with time as available sorption sites decrease. An As(V)-calcite sorption isotherm determined after 24 h equilibration exhibits Langmuir-like behavior up to As concentrations of 300 {mu}M. Maximum distribution coefficient values (K{sub d}), derived from a best fit to a Langmuir model, are {approx}190 L kg{sup -1}. Calcite single crystals grown in the presence of As(V) show well-developed rhombohedral morphology with characteristic growth hillocks on (10{bar 1}4) surfaces at low As(V) concentrations ({<=}5 {mu}M), but habit modification is evident at As(V) concentrations {>=}30 {mu}M in the form of macrostep development preferentially on the - vicinal surfaces of growth hillocks. Micro-X-ray fluorescence element mapping of (10{bar 1}4) surfaces shows preferential incorporation of As in the - vicinal faces relative to + vicinals. EXAFS fit results for both adsorption and coprecipitation samples confirm that As occurs in the 5+ oxidation state in tetrahedral coordination with oxygen, i.e., as arsenate. For adsorption samples, As(V) forms inner-sphere surface complexes via corner-sharing with Ca octahedra. As(V) coprecipitated with calcite substitutes in carbonate sites but with As off-centered, as indicated by two Ca shells, and with likely disruption of local structure. The results indicate that As(V) interacts strongly with the calcite surface, similar to often-cited analog phosphate, and uptake can occur via both adsorption and coprecipitation reactions. Therefore, calcite may be effective for partial removal of dissolved arsenate from aquatic and soil systems.

  7. Transport coefficients of quantum plasmas

    SciTech Connect

    Bennaceur, D.; Khalfaoui, A.H. )

    1993-09-01

    Transport coefficients of fully ionized plasmas with a weakly coupled, completely degenerate electron gas and classical ions with a wide range of coupling strength are expressed within the Bloch transport equation. Using the Kohler variational principle the collision integral of the quantum Boltzmann equation is derived, which accounts for quantum effects through collective plasma oscillations. The physical implications of the results are investigated through comparisons with other theories. For practical applications, electrical and thermal conductivities are derived in simple analytical formulas. The relation between these two transport coefficients is expressed in an explicit form, giving a generalized Wiedemann-Franz law, where the Lorentz ratio is a dependent function of the coupling parameter and the degree of degeneracy of the plasma.

  8. High temperature Seebeck coefficient metrology

    SciTech Connect

    Martin, J.; Tritt, T.; Uher, C.

    2010-12-15

    We present an overview of the challenges and practices of thermoelectric metrology on bulk materials at high temperature (300 to 1300 K). The Seebeck coefficient, when combined with thermal and electrical conductivity, is an essential property measurement for evaluating the potential performance of novel thermoelectric materials. However, there is some question as to which measurement technique(s) provides the most accurate determination of the Seebeck coefficient at high temperature. This has led to the implementation of nonideal practices that have further complicated the confirmation of reported high ZT materials. To ensure meaningful interlaboratory comparison of data, thermoelectric measurements must be reliable, accurate, and consistent. This article will summarize and compare the relevant measurement techniques and apparatus designs required to effectively manage uncertainty, while also providing a reference resource of previous advances in high temperature thermoelectric metrology.

  9. Consistent transport coefficients in astrophysics

    NASA Technical Reports Server (NTRS)

    Fontenla, Juan M.; Rovira, M.; Ferrofontan, C.

    1986-01-01

    A consistent theory for dealing with transport phenomena in stellar atmospheres starting with the kinetic equations and introducing three cases (LTE, partial LTE, and non-LTE) was developed. The consistent hydrodynamical equations were presented for partial-LTE, the transport coefficients defined, and a method shown to calculate them. The method is based on the numerical solution of kinetic equations considering Landau, Boltzmann, and Focker-Planck collision terms. Finally a set of results for the transport coefficients derived for a partially ionized hydrogen gas with radiation was shown, considering ionization and recombination as well as elastic collisions. The results obtained imply major changes is some types of theoretical model calculations and can resolve some important current problems concerning energy and mass balance in the solar atmosphere. It is shown that energy balance in the lower solar transition region can be fully explained by means of radiation losses and conductive flux.

  10. Portable vapor diffusion coefficient meter

    DOEpatents

    Ho, Clifford K.

    2007-06-12

    An apparatus for measuring the effective vapor diffusion coefficient of a test vapor diffusing through a sample of porous media contained within a test chamber. A chemical sensor measures the time-varying concentration of vapor that has diffused a known distance through the porous media. A data processor contained within the apparatus compares the measured sensor data with analytical predictions of the response curve based on the transient diffusion equation using Fick's Law, iterating on the choice of an effective vapor diffusion coefficient until the difference between the predicted and measured curves is minimized. Optionally, a purge fluid can forced through the porous media, permitting the apparatus to also measure a gas-phase permeability. The apparatus can be made lightweight, self-powered, and portable for use in the field.

  11. Adsorption of plutonium oxide nanoparticles.

    PubMed

    Schmidt, Moritz; Wilson, Richard E; Lee, Sang Soo; Soderholm, L; Fenter, P

    2012-02-07

    Adsorption of monodisperse cubic plutonium oxide nanoparticles ("Pu-NP", [Pu(38)O(56)Cl(x)(H(2)O)(y)]((40-x)+), with a fluorite-related lattice, approximately 1 nm in edge size) to the muscovite (001) basal plane from aqueous solutions was observed in situ (in 100 mM NaCl background electrolyte at pH 2.6). Uptake capacity of the surface quantified by α-spectrometry was 0.92 μg Pu/cm(2), corresponding to 10.8 Pu per unit cell area (A(UC)). This amount is significantly larger than that of Pu(4+) needed for satisfying the negative surface charge (0.25 Pu(4+) for 1 e(-)/A(UC)). The adsorbed Pu-NPs cover 17% of the surface area, determined by X-ray reflectivity (XR). This correlates to one Pu-NP for every 14 unit cells of muscovite, suggesting that each particle compensates the charge of the unit cells onto which it adsorbs as well as those in its direct proximity. Structural investigation by resonant anomalous X-ray reflectivity distinguished two different sorption states of Pu-NPs on the surface at two different regimes of distance from the surface. A fraction of Pu is distributed within 11 Å from the surface. The distribution width matches the Pu-NP size, indicating that this species represents Pu-NPs adsorbed directly on the surface. Beyond the first layer, an additional fraction of sorbed Pu was observed to extend more broadly up to more than 100 Å from the surface. This distribution is interpreted as resulting from "stacking" or aggregation of the nanoparticles driven by sorption and accumulation of Pu-NPs at the interface although these Pu-NPs do not aggregate in the solution. These results are the first in situ observation of the interaction of nanoparticles with a charged mineral-water interface yielding information important to understanding the environmental transport of Pu and other nanophase inorganic species.

  12. Multilayer adsorption on fractal surfaces.

    PubMed

    Vajda, Péter; Felinger, Attila

    2014-01-10

    Multilayer adsorption is often observed in liquid chromatography. The most frequently employed model for multilayer adsorption is the BET isotherm equation. In this study we introduce an interpretation of multilayer adsorption measured on liquid chromatographic stationary phases based on the fractal theory. The fractal BET isotherm model was successfully used to determine the apparent fractal dimension of the adsorbent surface. The nonlinear fitting of the fractal BET equation gives us the estimation of the adsorption equilibrium constants and the monolayer saturation capacity of the adsorbent as well. In our experiments, aniline and proline were used as test molecules on reversed phase and normal phase columns, respectively. Our results suggest an apparent fractal dimension 2.88-2.99 in the case of reversed phase adsorbents, in the contrast with a bare silica column with a fractal dimension of 2.54.

  13. Convection coefficients at building surfaces

    NASA Astrophysics Data System (ADS)

    Kammerud, R. C.; Altmayer, E.; Bauman, F. S.; Gadgil, A.; Bohn, M.

    1982-09-01

    Correlations relating the rate of heat transfer from the surfaces of rooms to the enclosed air are being developed, based on empirical and analytic examinations of convection in enclosures. The correlations express the heat transfer rate in terms of boundary conditions relating to room geometry and surface temperatures. Work to date indicates that simple convection coefficient calculation techniques can be developed, which significantly improve accuracy of heat transfer predictions in comparison with the standard calculations recommended by ASHRAE.

  14. Probabilistic distribution coefficients (K(d)s) in freshwater for radioisotopes of Ag, Am, Ba, Be, Ce, Co, Cs, I, Mn, Pu, Ra, Ru, Sb, Sr and Th: implications for uncertainty analysis of models simulating the transport of radionuclides in rivers.

    PubMed

    Ciffroy, P; Durrieu, G; Garnier, J-M

    2009-09-01

    The objective of this study was to provide operational probability density functions (PDFs) for distribution coefficients (K(d)s) in freshwater, representing the partition of radionuclides between the particulate and the dissolved phases respectively. Accordingly, the K(d) variability should be considered in uncertainty analysis of transport and risk assessment models. The construction of PDFs for 8 elements (Ag, Am, Co, Cs, I, Mn, Pu and Sr) was established according to the procedure already tested in Durrieu et al. [2006. A weighted bootstrap method for the determination of probability density functions of freshwater distribution coefficients (K(d)s) of Co, Cs, Sr and I radioisotopes. Chemosphere 65 (8), 1308-1320]: (i) construction of a comprehensive database where K(d)s values obtained under various environments and parametric conditions were collected; (ii) scoring procedure to account for the 'quality' of each datapoint (according to several criteria such as the presentation of data (e.g. raw data vs mean with or without replicates), contact time, pH, solid-to-liquid ratio, expert judgement) in the construction of the PDF; (iii) weighted bootstrapping procedure to build the PDFs, in order to give more importance to the most relevant datapoints. Two types of PDFs were constructed: (i) non-conditional, usable when no knowledge about the site of concern is available; (ii) conditional PDFs corresponding to a limited range of parameters such as pH or contact time; conditional PDFs can thus be used when some parametric information is known on the site under study. For 7 other radionuclides (Ba, Be, Ce, Ra, Ru, Sb and Th), a simplified procedure was adopted because of the scarcity of data: only non-conditional PDFs were built, without incorporating a scoring procedure.

  15. Short-Cycle Adsorption Refrigerator

    NASA Technical Reports Server (NTRS)

    Chan, C. K.

    1988-01-01

    Modular adsorption/Joule-Thomson-effect refrigerator offers fast regeneration; adsorption/desorption cycle time expected to be 1 minute. Pressurized hydrogen generated by bank of compressor modules during heating phase passes through system of check valves and expands in Joule-Thomson junction as it enters refrigeration chamber. Hydrogen absorbs heat from load before it is sucked out by another bank of compressor modules in cooling phase.

  16. Adsorption of Phthalates on Impervious Indoor Surfaces.

    PubMed

    Wu, Yaoxing; Eichler, Clara M A; Leng, Weinan; Cox, Steven S; Marr, Linsey C; Little, John C

    2017-02-13

    Sorption of semivolatile organic compounds (SVOCs) onto interior surfaces, often referred to as the "sink effect", and their subsequent re-emission significantly affect the fate and transport of indoor SVOCs and the resulting human exposure. Unfortunately, experimental challenges and the large number of SVOC/surface combinations have impeded progress in understanding sorption of SVOCs on indoor surfaces. An experimental approach based on a diffusion model was thus developed to determine the surface/air partition coefficient K of di-2-ethylhexyl phthalate (DEHP) on typical impervious surfaces including aluminum, steel, glass, and acrylic. The results indicate that surface roughness plays an important role in the adsorption process. Although larger data sets are needed, the ability to predict K could be greatly improved by establishing the nature of the relationship between surface roughness and K for clean indoor surfaces. Furthermore, different surfaces exhibit nearly identical K values after being exposed to kitchen grime with values that are close to those reported for the octanol/air partition coefficient. This strongly supports the idea that interactions between gas-phase DEHP and soiled surfaces have been reduced to interactions with an organic film. Collectively, the results provide an improved understanding of equilibrium partitioning of SVOCs on impervious surfaces.

  17. Adsorption of ions on surfaces modified with brushes of polyampholytes

    NASA Astrophysics Data System (ADS)

    Borówko, M.; Sokołowski, S.; Staszewski, T.; Sokołowska, Z.; Ilnytskyi, J. M.

    2012-08-01

    We apply density functional theory to study adsorption of ions, treated in the framework of the restricted primitive model (RPM), on surfaces modified by tethered polyampholytes. The residual electrostatic contribution to the free energy functional is approximated by using the approach proposed by Wang et al. [J. Phys.: Condens. Matter 23, 175002 (2011)], 10.1088/0953-8984/23/17/175002 for simple nonuniform RPMs systems. Our research concentrates on the problems how the distribution of the charges within chains of polyampholytes changes the selectivity of adsorption of ions species, the structure of the surface layer, and its electric properties.

  18. A solvable model for localized adsorption in a Coulomb system

    SciTech Connect

    Rosinberg, M.L.; Blum, L.; Lebowitz, J.L.

    1986-07-01

    A model for an interface with localized adsorption is presented, in which the surface has a distribution of sticky adhesive sites in contact with a Coulomb fluid. Contrary to the current literature on the electrical double layer the surface charge is in dynamic equilibrium with the bulk fluid. The sum rules obeyed by the one- and two-body correlation functions are investigated. Explicit results are obtained for a solvable model, the two-dimensional one-component plasma at reduced temperature 2. The effect of the granularity of the adsorbed charge on the adsorption isotherm is discussed.

  19. Adsorption hysteresis in nanopores

    PubMed

    Neimark; Ravikovitch; Vishnyakov

    2000-08-01

    Capillary condensation hysteresis in nanopores is studied by Monte Carlo simulations and the nonlocal density functional theory. Comparing the theoretical results with the experimental data on low temperature sorption of nitrogen and argon in cylindrical channels of mesoporous siliceous molecular sieves of MCM-41 type, we have revealed four qualitatively different sorption regimes depending on the temperature and pore size. As the pore size increases at a given temperature, or as the temperature decreases at a given pore size, the following regimes are consequently observed: volume filling without phase separation, reversible stepwise capillary condensation, irreversible capillary condensation with developing hysteresis, and capillary condensation with developed hysteresis. We show that, in the regime of developed hysteresis (pores wider than 5 nm in the case of nitrogen sorption at 77 K), condensation occurs spontaneously at the vaporlike spinodal while desorption takes place at the equilibrium. A quantitative agreement is found between the modeling results and the experimental hysteresis loops formed by the adsorption-desorption isotherms. The results obtained provide a better understanding of the general behavior of confined fluids and the specifics of sorption and phase transitions in nanomaterials.

  20. Adsorption of Single and Binary Gases on Polystyrene and Carbon Adsorbents

    NASA Astrophysics Data System (ADS)

    Rothstein, Daniel P.

    Time-dependent transmissions of light organic gases at low concentrations through crosslinked polystyrene and activated carbon adsorbents were measured and analyzed to extract kinetic and equilibrium parameters and to evaluate these parameters in terms of several models of adsorption. Mass -balance in the adsorber bed allows calculation of the equilibrium adsorbed-phase concentration and the model-independent adsorption capacity. Adsorption isotherms are calculated from transmission curves for eight light organic gases adsorbed on polystyrene at several temperatures. The power-law forms of the Freundlich and Chakravarti-Dhar isotherms and the concentration-dependent adsorption capacities indicate heterogeneous adsorption well below monolayer coverage. The effects of heterogeneity increase as non-linearity of the isotherm increases. A mesopore structure is indicated for polystyrene. Characteristic curves are independent of temperature, but the use of an affinity coefficient is not able to demonstrate their independence of adsorbate. Isosteric hearts of adsorption are larger than the heats of vaporization and decrease with increasing surface coverage for three alkanes adsorbed on polystyrene. The transmission curves of several binary mixtures of gases with non-linear isotherms reveal adsorption interference, with adsorption capacities smaller than those from single -component experiments. The pairs with unequal adsorption capacities exhibit displacement, in qualitative agreement with adsorption interference models. The equilibrium adsorption of the binary mixtures cannot be reproduced by single-component isotherm parameters alone, but are described by modified Freundlich isotherms requiring binary experiments. Adsorption in a porous medium is described by a model including four dynamic processes: gas- and solid -phase diffusion, interfacial mass-transfer resistance, and a first-order chemical reaction. A new time-dependent solution to the differential equations of

  1. Adsorption of Selected Pharmaceutical Compounds onto Activated Carbon in Dilute Aqueous Solutions Exemplified by Acetaminophen, Diclofenac, and Sulfamethoxazole.

    PubMed

    Chang, E-E; Wan, Jan-Chi; Kim, Hyunook; Liang, Chung-Huei; Dai, Yung-Dun; Chiang, Pen-Chi

    2015-01-01

    The adsorption of three pharmaceuticals, namely, acetaminophen, diclofenac, and sulfamethoxazole onto granular activated carbon (GAC), was investigated. To study competitive adsorption, both dynamic and steady-state adsorption experiments were conducted by careful selection of pharmaceuticals with various affinities and molecular size. The effective diffusion coefficient of the adsorbate was increased with decease in particle size of GAC. The adsorption affinity represented as Langmuir was consistent with the ranking of the octanol-water partition coefficient, K(ow). The adsorption behavior in binary or tertiary systems could be described by competition adsorption. In the binary system adsorption replacement occurred, under which the adsorbate with the smaller K(ow) was replaced by the one with larger K(ow). Results also indicated that portion of the micropores could be occupied only by the small target compound, but not the larger adsorbates. In multiple-component systems the competition adsorption might significantly be affected by the macropores and less by the meso- or micropores.

  2. Surfactant adsorption kinetics in microfluidics

    PubMed Central

    Riechers, Birte; Maes, Florine; Akoury, Elias; Semin, Benoît; Gruner, Philipp; Baret, Jean-Christophe

    2016-01-01

    Emulsions are metastable dispersions. Their lifetimes are directly related to the dynamics of surfactants. We design a microfluidic method to measure the kinetics of adsorption of surfactants to the droplet interface, a key process involved in foaming, emulsification, and droplet coarsening. The method is based on the pH decay in the droplet as a direct measurement of the adsorption of a carboxylic acid surfactant to the interface. From the kinetic measurement of the bulk equilibration of the pH, we fully determine the adsorption process of the surfactant. The small droplet size and the convection during the droplet flow ensure that the transport of surfactant through the bulk is not limiting the kinetics of adsorption. To validate our measurements, we show that the adsorption process determines the timescale required to stabilize droplets against coalescence, and we show that the interface should be covered at more than 90% to prevent coalescence. We therefore quantitatively link the process of adsorption/desorption, the stabilization of emulsions, and the kinetics of solute partitioning—here through ion exchange—unraveling the timescales governing these processes. Our method can be further generalized to other surfactants, including nonionic surfactants, by making use of fluorophore–surfactant interactions. PMID:27688765

  3. Surfactant adsorption kinetics in microfluidics

    NASA Astrophysics Data System (ADS)

    Riechers, Birte; Maes, Florine; Akoury, Elias; Semin, Benoît; Gruner, Philipp; Baret, Jean-Christophe

    2016-10-01

    Emulsions are metastable dispersions. Their lifetimes are directly related to the dynamics of surfactants. We design a microfluidic method to measure the kinetics of adsorption of surfactants to the droplet interface, a key process involved in foaming, emulsification, and droplet coarsening. The method is based on the pH decay in the droplet as a direct measurement of the adsorption of a carboxylic acid surfactant to the interface. From the kinetic measurement of the bulk equilibration of the pH, we fully determine the adsorption process of the surfactant. The small droplet size and the convection during the droplet flow ensure that the transport of surfactant through the bulk is not limiting the kinetics of adsorption. To validate our measurements, we show that the adsorption process determines the timescale required to stabilize droplets against coalescence, and we show that the interface should be covered at more than 90% to prevent coalescence. We therefore quantitatively link the process of adsorption/desorption, the stabilization of emulsions, and the kinetics of solute partitioning—here through ion exchange—unraveling the timescales governing these processes. Our method can be further generalized to other surfactants, including nonionic surfactants, by making use of fluorophore-surfactant interactions.

  4. Selected pesticides adsorption and desorption in substrates from artificial wetland and forest buffer.

    PubMed

    Passeport, Elodie; Benoit, Pierre; Bergheaud, Valérie; Coquet, Yves; Tournebize, Julien

    2011-07-01

    Buffer zones such as artificial wetlands and forest buffers may help decrease non-point-source pesticide pollution from agricultural catchments. The present study focuses on understanding the role of the substrates mainly found in such buffer zones for pesticide adsorption and desorption. Radiolabeled [(14)C]isoproturon, [(14)C]metazachlor, and [(14)C]epoxiconazole were used to measure adsorption and desorption isotherms on wetland sediments and plants and forest soil and litter from two sites in France. Wetland sediments and forest soil exhibited the most important potential for pesticide adsorption. Wetland plants and forest litter also showed high adsorption coefficients and were associated with highly hysteretic desorption, particularly for the moderately mobile isoproturon and metazachlor. Adsorption of the highly hydrophobic epoxiconazole was strong and associated with weak desorption from all substrates. Calculated sorption coefficients were larger than those classically measured on soils. Isoproturon, metazachlor, and epoxiconazole K(OC) sorption coefficients ranged from 84 to 372, 131 to 255, and 1,356 to 3,939 L/kg, respectively. Therefore, specifically collecting buffer zone substrate sorption data is needed for modeling purposes. Results showed that forests and wetlands present potential for pesticide retention. This may be enhanced by planting vegetation and leaving dead vegetal material in buffer zone design.

  5. Adsorption of organophosphorus pesticides in tropical soils: The case of karst landscape of northwestern Yucatan.

    PubMed

    Alfonso, Lorenzo-Flores; Germán, Giácoman Vallejos; María Del Carmen, Ponce Caballero; Hossein, Ghoveisi

    2017-01-01

    This article discusses the adsorption of four organophosphorus pesticides-diazinon, dimethoate, methyl parathion, and sulfotep-in soil samples from four sites-Komchén, Xcanatún, Chablekal and Mocochá- in the northwest of Yucatan, Mexico. These pesticides have been detected in groundwater at concentrations greater than 5 (μg/L) during recent monitoring campaigns in the study area. In this region, groundwater contamination is exacerbated by its karst aquifer, which is susceptible to contamination and is considered very vulnerable. The experimental work was carried out using the batch equilibrium technique. Pesticide analyses by solid-phase extraction and gas chromatography were performed. The equilibrium adsorption data were analyzed by Henry, Langmuir and Freundlich models. The results indicate that the Freundlich model provides the best correlation of the experimental data. Freundlich adsorption coefficients Kf were in the range of 1.62-2.35 for sulfotep, 2.43 to 3.25 for dimethoate, from 5.54 to 9.27 for methyl parathion, and 3.22 to 5.17 for diazinon. Freundlich adsorption coefficients were normalized to the content of organic carbon in the soil to estimate the sorption coefficient of organic carbon (KOC). KOC values were in the range of 9.45-71.80, indicated that four pesticides have low adsorption on the four studied soils, which represents a high risk of contamination to the aquifer.

  6. A modified Langmuir-Freundlich isotherm model for simulating pH-dependent adsorption effects.

    PubMed

    Jeppu, Gautham P; Clement, T Prabhakar

    2012-03-15

    Analytical isotherm equations such as Langmuir and Freundlich isotherms are widely used for modeling adsorption data. However, these isotherms are primarily useful for simulating data collected at a fixed pH value and cannot be easily adapted to simulate pH-dependent adsorption effects. Therefore, most adsorption studies currently use numerical surface-complexation models (SCMs), which are more complex and time consuming than traditional analytical isotherm models. In this work, we propose a new analytical isotherm model, identified as the modified Langmuir-Freundlich (MLF) isotherm, which can be used to simulate pH-dependent adsorption. The MLF isotherm uses a linear correlation between pH and affinity coefficient values. We validated the proposed MLF isotherm by predicting arsenic adsorption onto two different types of sorbents: pure goethite and goethite-coated sand. The MLF model gave good predictions for both experimental and surface complexation-model predicted datasets for these two sorbents. The proposed analytical isotherm framework can help reduce modeling complexity, model development time, and computational efforts. One of the limitations of the proposed method is that it is currently valid only for single-component systems. Furthermore, the model requires a system-specific pH. vs. affinity coefficient relation. Despite these limitations, the approach provides a promising analytical framework for simulating pH-dependent adsorption effects.

  7. Selective Adsorption and Selective Transport Diffusion of CO2-CH4 Binary Mixture in Coal Ultramicropores.

    PubMed

    Zhao, Yongliang; Feng, Yanhui; Zhang, Xinxin

    2016-09-06

    The adsorption and diffusion of the CO2-CH4 mixture in coal and the underlying mechanisms significantly affect the design and operation of any CO2-enhanced coal-bed methane recovery (CO2-ECBM) project. In this study, bituminous coal was fabricated based on the Wiser molecular model and its ultramicroporous parameters were evaluated; molecular simulations were established through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamic (MD) methods to study the effects of temperature, pressure, and species bulk mole fraction on the adsorption isotherms, adsorption selectivity, three distinct diffusion coefficients, and diffusivity selectivity of the binary mixture in the coal ultramicropores. It turns out that the absolute adsorption amount of each species in the mixture decreases as temperature increases, but increases as its own bulk mole fraction increases. The self-, corrected, and transport diffusion coefficients of pure CO2 and pure CH4 all increase as temperature or/and their own bulk mole fractions increase. Compared to CH4, the adsorption and diffusion of CO2 are preferential in the coal ultramicropores. Adsorption selectivity and diffusivity selectivity were simultaneously employed to reveal that the optimal injection depth for CO2-ECBM is 800-1000 m at 308-323 K temperature and 8.0-10.0 MPa.

  8. To identify the important soil properties affecting dinoseb adsorption with statistical analysis.

    PubMed

    Guan, Yiqing; Wei, Jianhui; Zhang, Danrong; Zu, Mingjuan; Zhang, Liru

    2013-01-01

    Investigating the influences of soil characteristic factors on dinoseb adsorption parameter with different statistical methods would be valuable to explicitly figure out the extent of these influences. The correlation coefficients and the direct, indirect effects of soil characteristic factors on dinoseb adsorption parameter were analyzed through bivariate correlation analysis, and path analysis. With stepwise regression analysis the factors which had little influence on the adsorption parameter were excluded. Results indicate that pH and CEC had moderate relationship and lower direct effect on dinoseb adsorption parameter due to the multicollinearity with other soil factors, and organic carbon and clay contents were found to be the most significant soil factors which affect the dinoseb adsorption process. A regression is thereby set up to explore the relationship between the dinoseb adsorption parameter and the two soil factors: the soil organic carbon and clay contents. A 92% of the variation of dinoseb sorption coefficient could be attributed to the variation of the soil organic carbon and clay contents.

  9. Kinetic Batch Soil Adsorption Studies of 2, 4-dinitroanisole (DNAN)

    NASA Astrophysics Data System (ADS)

    Arthur, J.; Mark, N. W.; Taylor, S.; Brusseau, M. L.; Dontsova, K.

    2014-12-01

    Currently the explosive 2, 4, 6- trinitrotoluene (TNT) is used as a main ingredient in munitions; however the compound has failed to meet sensitivity requirements. The replacement compound being tested is 2, 4-dinitroanisole (DNAN). DNAN is less sensitive to shock, high temperatures, and has good detonation characteristics. However, DNAN is more soluble than TNT, which can influence transport and fate behavior and thus bioavailability and exposure potential. DNAN has been shown to have some human and environmental toxicity. The objective of this study was to investigate the environmental fate of DNAN in soil, with a specific focus on sorption processes. Batch experiments were conducted using 11 soils collected from military installations located across the United States. The soils were characterized for pH, specific surface area, electrical conductivity, cation exchange capacity, and organic carbon content. Adsorption kinetic data determined at room temperature were fitted using the first order kinetic equation. Adsorption isotherms were fitted with linear and Freundlich isotherm equations. The magnitudes of the linear adsorption coefficients ranged from 0.6 to 6 cm3/g. Results indicated that the adsorption of DNAN is strongly dependent on the amount of organic carbon present in the soil.

  10. Adsorption of Cu(II) ions on cotton boll.

    PubMed

    Ozsoy, H Duygu; Kumbur, Halil

    2006-08-25

    In this study, cotton boll was used as an adsorbent for the aim of removing of the Cu(II) ions from the aqueous solutions. The adsorption process was carried out in a batch process and the effects of contact time (2-24h), adsorbent concentration (1-20 g l(-1)), initial pH (2.0-6.0), initial metal ion concentration (20-160 mg l(-1)) and temperature (20-45 degrees C) on the adsorption were investigated. Experimental results showed that the maximum adsorption capacity was determined at pH 5.0 and adsorbed Cu(II) ion concentration was increased with increasing adsorbent concentration and contact time. The isothermal data of cotton boll could be well described by the Langmuir equations and the Langmuir monolayer capacity had a mean value of 11.40 mg g(-1). Experimental results indicated that the pseudo-second order reaction model provided the best description of the data with a correlation coefficient 0.99 for different initial metal concentrations and therefore it was explained that chemical sorption was the basic mechanism in this system. FT-IR results showed that oxygen and nitrogen atoms in structure of cotton boll were involved in Cu(II) ions adsorption.

  11. Nitrate removal from aqueous solution by adsorption onto various materials.

    PubMed

    Oztürk, Neşe; Bektaş, T Ennil

    2004-08-09

    In this study sepiolite, sepiolite activated by HCl, slag and powdered activated carbon were used as adsorbent with a particle size was between 71 and 80 microm (200-170 mesh). NaNO3 solution (100 mg/l) was used in batch adsorption experiments for nitrate removal. First kinetic studies were carried out and it was determined that slag was not effective for nitrate removal, then contact time, pH and adsorbent dosage effects on nitrate removal by adsorption were investigated using other adsorbents except slag. The equilibrium time was found to be 30, 45, 5 min for sepiolite, powdered activated carbon and activated sepiolite, respectively. The most effective pH value for nitrate removal was 2 for powdered activated carbon. pH value did not affect nitrate removal significantly for other adsorbents. Adsorbent dosages were varied from 5 to 20 g/l solutions. An increase in adsorbent dosage increased the percent removal of nitrate. A series of isotherm studies were undertaken and the data evaluated for compliance with the Langmuir and Freundlich isotherm models. To investigate the adsorption mechanisms, three simplified kinetic models, i.e., first-, second-order and intraparticle diffusion were tested. Adsorption followed second-order rate kinetics. The correlation coefficients for second order kinetic model are greater than 0.996. Experimental data show that sepiolite activated by HCl was effective for nitrate removal.

  12. Macromolecule simulation and CH4 adsorption mechanism of coal vitrinite

    NASA Astrophysics Data System (ADS)

    Yu, Song; Yan-ming, Zhu; Wu, Li

    2017-02-01

    The microscopic mechanism of interactions between CH4 and coal macromolecules is of significant practical and theoretical importance in CBM development and methane storage. Under periodic boundary conditions, the optimal energy configuration of coal vitrinite, which has a higher torsion degree and tighter arrangement, can be determined by the calculation of molecular mechanics (MM) and molecular dynamics (MD), and annealing kinetics simulation based on ultimate analysis, 13C NMR, FT IR and HRTEM. Macromolecular stabilization is primarily due to the van der Waals energy and covalent bond energy, mainly consisting of bond torsion energy and bond angle energy. Using the optimal configuration as the adsorbent, GCMC simulation of vitrinite adsorption of CH4 is conducted. A saturated state is reached after absorbing 17 CH4s per coal vitrinite molecule. CH4 is preferentially adsorbed on the edge, and inclined to gathering around the branched chains of the inner vitrinite sites. Finally, the adsorption parameters are calculated through first principle DFT. The adsorbability order is as follows: aromatic structure> heteroatom rings > oxygen functional groups. The adsorption energy order is as follows: Top < Bond < Center, Up < Down. The order of average RDF better reflects the adsorption ability and that of [-COOH] is lower than those of [sbnd Cdbnd O] and [Csbnd Osbnd C]. CH4 distributed in the distance of 0.99-16 Å to functional groups in the type of monolayer adsorption and the average distance order manifest as [sbnd Cdbnd O] (1.64 Å) < [Csbnd Osbnd C] (1.89 Å) < [sbnd COOH] (3.78 Å) < [-CH3] (4.11 Å) according to the average RDF curves. CH4 enriches around [sbnd Cdbnd O] and [Csbnd O-C] whereas is rather dispersed about [-COOH] and [CH3]. Simulation and experiment data are both in strong agreement with the Langmuir and D-A isothermal adsorption model and the D-A model fit better than Langmuir model. Preferential adsorption sites and orientations in vitrinite are

  13. Using two coefficients modeling of nonsubsampled Shearlet transform for despeckling

    NASA Astrophysics Data System (ADS)

    Jafari, Saeed; Ghofrani, Sedigheh

    2016-01-01

    Synthetic aperture radar (SAR) images are inherently affected by multiplicative speckle noise. Two approaches based on modeling the nonsubsampled Shearlet transform (NSST) coefficients are presented. Two-sided generalized Gamma distribution and normal inverse Gaussian probability density function have been used to model the statistics of NSST coefficients. Bayesian maximum a posteriori estimator is applied to the corrupted NSST coefficients in order to estimate the noise-free NSST coefficients. Finally, experimental results, according to objective and subjective criteria, carried out on both artificially speckled images and the true SAR images, demonstrate that the proposed methods outperform other state of art references via two points of view, speckle noise reduction and image quality preservation.

  14. New BET-like models for heterogeneous adsorption in microporous adsorbents

    NASA Astrophysics Data System (ADS)

    Milewska-Duda, Janina; Duda, Jan T.

    2002-08-01

    The paper presents a package of isotherm equations for heterogeneous adsorption aimed at the analysis of pore structure of sub- and microporous materials. One considers adsorption of small nearly spherical molecules in irregular pores of molecular size. The generalized BET theory is exploited respecting restrictions for multilayer adsorption (LBET approach). The model is based on thermodynamic relationships expressing changes of internal energy and configurational entropy due to the process. The adsorption energy is evaluated by using the Berthelot rule, and corrected with a factor Z a representing a fraction of effective contacts enabling full adsorbent-adsorbate interaction. Side adsorbate-adsorbate interactions are neglected and constrained multilayer adsorption is considered. One assumes the values for Z a to be uniformly distributed over the first layer adsorption sites within a range depending on the pore size. New models make it possible to obtain information on structure of pores and adsorption mechanisms on the basis of adsorption isotherms of small molecule adsorbates. Exemplary results of new models application for adsorption of CO 2 and CH 4 in an activated carbon are discussed.

  15. Effect of effluent organic matter on the adsorption of perfluorinated compounds onto activated carbon.

    PubMed

    Yu, Jing; Lv, Lu; Lan, Pei; Zhang, Shujuan; Pan, Bingcai; Zhang, Weiming

    2012-07-30

    Effect of effluent organic matter (EfOM) on the adsorption of perfluorooctane sulfonate (PFOS) and perfluorooctanoate (PFOA) onto powdered activated carbon (PAC) was quantitatively investigated at environmentally relevant concentration levels. The adsorption of both perfluorinated compounds (PFCs) onto PAC followed pseudo-second order kinetics and fitted the Freundlich model well under the given conditions. Intraparticle diffusion was found to be the rate-controlling step in the PFC adsorption process onto PAC in the absence and presence of EfOM. The presence of EfOM, either in PFC-EfOM simultaneous adsorption onto fresh PAC or in PFC adsorption onto EfOM-preloaded PAC, significantly reduced the adsorption capacities and sorption rates of PFCs. The pH of zero point of charge was found to be 7.5 for fresh PAC and 4.2 for EfOM-preloaded PAC, suggesting that the adsorbed EfOM imparted a negative charge on PAC surface. The effect of molecular weight distribution of EfOM on the adsorption of PFCs was investigated with two EfOM fractions obtained by ultrafiltration. The low-molecular-weight compounds (<1kDa) were found to be the major contributors to the significant reduction in PFC adsorption capacity, while large-molecular-weight compounds (>30kDa) had much less effect on PFC adsorption capacity.

  16. Mechanism of adsorption of anionic dye from aqueous solutions onto organobentonite.

    PubMed

    Ma, Jianfeng; Cui, Bingying; Dai, Juan; Li, Dinglong

    2011-02-28

    Organobentonite is suggested as potential super-sorbents for the removal of dyes from wastewater. All kinds of organobentonites are synthesized to adsorb dyes; however, the mechanism of the adsorption is still unclear. In this paper, organobentonites were first modified with hexadecyltrimethylammonium bromide at various amounts to reveal the adsorption mechanism. Subsequently, four kinds of organobentonites were utilized to adsorb acid dyes. Results show that the main mechanism of the adsorption of acid dye is an anionic exchange. The counter-ion bromide in the organobentonite was replaced by the dye anion. The study reveals that the adsorption capacity of organobentonite is affected by the surfactant alkyl chain length. When the longer alkyl chain surfactant was modified, bentonite showed higher adsorption capacity. Specific surface areas had no effect on the adsorption. However, the XRD patterns show that interlamellar distance and lamellar distribution have some effects on the adsorption. High adsorption capacity and low residual concentration were obtained by the organobentonite adsorbents. The revelation of the adsorption mechanism makes it possible to obtain more novel and suitable organobentonite adsorbents for anionic dye removal from wastewater.

  17. Characterization of a Polyamine Microsphere and Its Adsorption for Protein

    PubMed Central

    Wang, Feng; Liu, Pei; Nie, Tingting; Wei, Huixian; Cui, Zhenggang

    2013-01-01

    A novel polyamine microsphere, prepared from the water-in-oil emulsion of polyethylenimine, was characterized. The investigation of scanning electron microscopy showed that the polyamine microsphere is a regular ball with a smooth surface. The diameter distribution of the microsphere is 0.37–4.29 μm. The isoelectric point of the microsphere is 10.6. The microsphere can adsorb proteins through the co-effect of electrostatic and hydrophobic interactions. Among the proteins tested, the highest value of adsorption of microsphere, 127.8 mg·g−1 microsphere, was obtained with lipase. In comparison with other proteins, the hydrophobic force is more important in promoting the adsorption of lipase. The microsphere can preferentially adsorb lipase from an even mixture of proteins. The optimum temperature and pH for the selective adsorption of lipase by the microsphere was 35 °C and pH 7.0. PMID:23344018

  18. Adsorption of benzene, cyclohexane and hexane on ordered mesoporous carbon.

    PubMed

    Wang, Gang; Dou, Baojuan; Zhang, Zhongshen; Wang, Junhui; Liu, Haier; Hao, Zhengping

    2015-04-01

    Ordered mesoporous carbon (OMC) with high specific surface area and large pore volume was synthesized and tested for use as an adsorbent for volatile organic compound (VOC) disposal. Benzene, cyclohexane and hexane were selected as typical adsorbates due to their different molecular sizes and extensive utilization in industrial processes. In spite of their structural differences, high adsorption amounts were achieved for all three adsorbates, as the pore size of OMC is large enough for the access of these VOCs. In addition, the unusual bimodal-like pore size distribution gives the adsorbates a higher diffusion rate compared with conventional adsorbents such as activated carbon and carbon molecular sieve. Kinetic analysis suggests that the adsorption barriers mainly originated from the difficulty of VOC vapor molecules entering the pore channels of adsorbents. Therefore, its superior adsorption ability toward VOCs, together with a high diffusion rate, makes the ordered mesoporous carbon a promising potential adsorbent for VOC disposal.

  19. Distribution coefficients of alcohols in the air-butanol system

    SciTech Connect

    Filimonov, V.N.; Milyaev, Yu.F.; Balyatinskaya, L.N.

    1987-12-01

    The chromatographic analysis of mixtures of lower C/sub 1/-C/sub 3/ aliphatic alcohols was made; n-butanol was used as the absorbent. A Tsvet-100 chromatograph was used with a flame ionization detector, which was calibrated against standard solutions of alcohols in the n-butanol. Characteristics of the absorption concentration are shown. The liquid phase was analyzed for various concentrations of the substance being determined after bringing it into equilibrium with the gas phase. According to the limits of detection found experimentally, the gain in the increase in sensitivity in the analysis of alcohols having an equilibrium concentration compared with direct chromatographing comprises the values 1.1, 6.9, and 8.7.

  20. Estimation of Variable Coefficients in Parabolic Distributed Systems.

    DTIC Science & Technology

    1982-09-01

    s) H.T. Banks and P.L. Daniel AFOSR-81-0198 9. PERFORMING ORGANIZATION NAME AND ADDRESS 10. PROGRAM ELEMENT. PROJECT, TASK AREA & WORK UNIT NUMBERS... ectotherms and are very sensitive to weather leads to a natural expectation that their movement rates will vary temporally when observations are taken

  1. On Learning Cluster Coefficient of Private Networks

    PubMed Central

    Wang, Yue; Wu, Xintao; Zhu, Jun; Xiang, Yang

    2013-01-01

    Enabling accurate analysis of social network data while preserving differential privacy has been challenging since graph features such as clustering coefficient or modularity often have high sensitivity, which is different from traditional aggregate functions (e.g., count and sum) on tabular data. In this paper, we treat a graph statistics as a function f and develop a divide and conquer approach to enforce differential privacy. The basic procedure of this approach is to first decompose the target computation f into several less complex unit computations f1, …, fm connected by basic mathematical operations (e.g., addition, subtraction, multiplication, division), then perturb the output of each fi with Laplace noise derived from its own sensitivity value and the distributed privacy threshold εi, and finally combine those perturbed fi as the perturbed output of computation f. We examine how various operations affect the accuracy of complex computations. When unit computations have large global sensitivity values, we enforce the differential privacy by calibrating noise based on the smooth sensitivity, rather than the global sensitivity. By doing this, we achieve the strict differential privacy guarantee with smaller magnitude noise. We illustrate our approach by using clustering coefficient, which is a popular statistics used in social network analysis. Empirical evaluations on five real social networks and various synthetic graphs generated from three random graph models show the developed divide and conquer approach outperforms the direct approach. PMID:24429843

  2. Coefficient adaptive triangulation for strongly anisotropic problems

    SciTech Connect

    D`Azevedo, E.F.; Romine, C.H.; Donato, J.M.

    1996-01-01

    Second order elliptic partial differential equations arise in many important applications, including flow through porous media, heat conduction, the distribution of electrical or magnetic potential. The prototype is the Laplace problem, which in discrete form produces a coefficient matrix that is relatively easy to solve in a regular domain. However, the presence of anisotropy produces a matrix whose condition number is increased, making the resulting linear system more difficult to solve. In this work, we take the anisotropy into account in the discretization by mapping each anisotropic region into a ``stretched`` coordinate space in which the anisotropy is removed. The region is then uniformly triangulated, and the resulting triangulation mapped back to the original space. The effect is to generate long slender triangles that are oriented in the direction of ``preferred flow.`` Slender triangles are generally regarded as numerically undesirable since they tend to cause poor conditioning; however, our triangulation has the effect of producing effective isotropy, thus improving the condition number of the resulting coefficient matrix.

  3. Full wave-field reflection coefficient inversion.

    PubMed

    Dettmer, Jan; Dosso, Stan E; Holland, Charles W

    2007-12-01

    This paper develops a Bayesian inversion for recovering multilayer geoacoustic (velocity, density, attenuation) profiles from a full wave-field (spherical-wave) seabed reflection response. The reflection data originate from acoustic time series windowed for a single bottom interaction, which are processed to yield reflection coefficient data as a function of frequency and angle. Replica data for inversion are computed using a wave number-integration model to calculate the full complex acoustic pressure field, which is processed to produce a commensurate seabed response function. To address the high computational cost of calculating short range acoustic fields, the inversion algorithms are parallelized and frequency averaging is replaced by range averaging in the forward model. The posterior probability density is interpreted in terms of optimal parameter estimates, marginal distributions, and credibility intervals. Inversion results for the full wave-field seabed response are compared to those obtained using plane-wave reflection coefficients. A realistic synthetic study indicates that the plane-wave assumption can fail, producing erroneous results with misleading uncertainty bounds, whereas excellent results are obtained with the full-wave reflection inversion.

  4. Probing gas adsorption in MOFs using an efficient ab initio widom insertion Monte Carlo method.

    PubMed

    Lee, Youhan; Poloni, Roberta; Kim, Jihan

    2016-12-15

    We propose a novel biased Widom insertion method that can efficiently compute the Henry coefficient, KH , of gas molecules inside porous materials exhibiting strong adsorption sites by employing purely DFT calculations. This is achieved by partitioning the simulation volume into strongly and weakly adsorbing regions and selectively biasing the Widom insertion moves into the former region. We show that only few thousands of single point energy calculations are necessary to achieve accurate statistics compared to many hundreds of thousands or millions of such calculations in conventional random insertions. The methodology is used to compute the Henry coefficient for CO2 , N2 , CH4 , and C2 H2 in M-MOF-74(M = Zn and Mg), yielding good agreement with published experimental data. Our results demonstrate that the DFT binding energy and the heat of adsorption are not accurate enough indicators to rank the guest adsorption properties at the Henry regime. © 2016 Wiley Periodicals, Inc.

  5. Adsorption characteristics of rocks from vapor-dominated geothermal reservoir at the Geysers, CA

    SciTech Connect

    Satik, Cengiz; Walters, Mark; Horne, Roland N.

    1996-01-24

    This paper reports on a continuing experimental effort to characterize the adsorption behavior of rocks from The Geysers steam field in California. We show adsorption results obtained for 36 rock samples. All of the adsorption isotherms plotted on the same graph exhibit an envelope of isotherms. The minimum and the maximum values of the slope (or rate of adsorption) and of the magnitude within this envelope of isotherms belonged to the UOC-1 (felsite) and NCPA B-5 (serpentine) samples. The values of surface area and porosity, and pore size distribution for 19 of the samples indicated a very weak correlation with adsorption. An interpretation of the pore size distributions and the liquid saturation isotherms suggests that the change in the slope and the magnitude of the adsorption isotherms within the envelope is controlled primarily by the physical adsorption mechanism instead of capillary condensation. Grain-size and framework grain to matrix ratio are found to be insufficient to characterize this adsorption behavior. An accurate identification of the mineralogy of the samples will be essential to complete this analysis.

  6. PREDICTING THE ADSORPTION CAPACITY OF ACTIVATED CARBON FOR ORGANIC CONTAMINANTS FROM ADSORBENT AND ADSORBATE PROPERTIES

    EPA Science Inventory

    A quantitative structure-property relationship (QSPR) was developed and combined with the Polanyi-Dubinin-Manes model to predict adsorption isotherms of emerging contaminants on activated carbons with a wide range of physico-chemical properties. Affinity coefficientsl

  7. [Kinetics of serum albumin adsorption on the macroporous glass MPS-250 GKH].

    PubMed

    Naumova, L V; El'Kin, G E; Dmitrenko, L V

    1996-01-01

    Intrinsic diffusion (defined as diffusion within micropores or microgranules) was shown to be a major factor that determines the kinetics of bovine serum albumin adsorption to macroporous silica MPS-250 GKh. The effective coefficient of intrinsic diffusion (within the silica phase) was calculated (Def = 7 x 10(-7) cm2/s).

  8. Adsorption isotherms of some alkyl aromatic hydrocarbons and surface energies on partially dealuminated Y faujasite zeolite by inverse gas chromatography.

    PubMed

    Kondor, Anett; Dallos, András

    2014-10-03

    Adsorption isotherm data of some alkyl aromatic hydrocarbons (benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene) measured in the temperature range of 423-523K on a partially dealuminated faujasite type DAY F20 zeolite by inverse gas chromatography are presented in this work. The temperature dependent form of Tóth's equation has been fitted to the multiple temperature adsorption isotherms of benzene, toluene, ethylbenzene, o-xylene, m-xylene and p-xylene with standard deviations of 4.6, 5.0, 5.9, 4.3, 5.1 and 6.3mmolkg(-1) and coefficients of determinations (r(2)) of 0.977, 0.971, 0.974, 0.975, 0.991 and 0.991, respectively. The gas-solid equilibria and modeling were interpreted on the basis of the interfacial properties of the zeolite, by dispersive, specific and total surface energy heterogeneity profiles and distributions of the adsorbent measured by surface energy analysis.

  9. Electrokinetic investigation of surfactant adsorption.

    PubMed

    Bellmann, C; Synytska, A; Caspari, A; Drechsler, A; Grundke, K

    2007-05-15

    Fuerstenau [D.W. Fuerstenau, in: M.L. Hair (Ed.), Dekker, New York, 1971, p. 143] has already discussed the role of hydrocarbon chain of surfactants, the effect of alkyl chain length, chain structure and the pH of the solution on the adsorption process of surfactants. Later Kosmulski [M. Kosmulski, Chemical Properties of Material Surfaces, Surfactant Science Series, vol. 102, Dekker, New York, Basel, 2001] included the effect of surfactant concentration, equilibration time, temperature and electrolyte in his approaches. Certainly, the character of the head groups of the surfactant and the properties of the adsorbent surface are the basis for the adsorption process. Different surfactants and adsorbents cause different adsorption mechanisms described firstly by Rosen [M.J. Rosen, Surfactants and Interfacial Phenomena, second ed., Wiley, New York, 1989]. These adsorption mechanisms and their influencing factors were studied by electrokinetic investigations. Here only changes of the charges at the surfaces could be detected. To control the results of electrokinetic investigations they were compared with results from ellipsometric measurements. In the case of surfactant adsorption the chain length was vitally important. It could be shown by the adsorption of alkyl trimethyl ammonium bromides onto polymer films spin coated at wafer surfaces. The influence of the chain length depending on surface properties of the polymer film was studied. Streaming potential measurements were applied for these investigations. The obtained results enabled us to calculate the molar cohesive free energy per mol of CH2-group in the alkaline chain of the surfactant if all other specific adsorption effects were neglected.

  10. Mercapto functionalized silica entrapped polyacrylamide hydrogel: Arsenic adsorption behaviour from aqueous solution.

    PubMed

    Kumar, Rajesh; Jain, S K; Verma, S; Malodia, P

    2015-10-15

    In this article, 3-mercaptopropyl functionalized silica entrapped polyacrylamide hydrogel (MPFS-PAA) was prepared and characterized by FT-IR, scanning electron microscopy (SEM) and energy dispersion X-ray spectroscopy (EDS). Synthesized hydrogel was evaluated for removal of arsenic(III) from aqueous solution. Adsorption studies were carried out by batch method as function of contact time, initial concentration of arsenic and pH. As(III) adsorption data fitted well with Langmuir and Freundlich isotherm models. Adsorption capacity of arsenic 92.5 μg/g was obtained at initial concentration of 100 μg/L by Langmuir isotherm. Adsorption kinetics was tested for pseudo-second order reaction at different contact time. The rate constants of pseudo second order reaction were calculated and good correlation coefficient R(2) 99.67 obtained. The results indicates that MPFS-PAA is an effective adsorbent for removal of As(III) from aqueous solution.

  11. Adsorption rate of phenol from aqueous solution onto organobentonite: surface diffusion and kinetic models.

    PubMed

    Ocampo-Perez, Raul; Leyva-Ramos, Roberto; Mendoza-Barron, Jovita; Guerrero-Coronado, Rosa M

    2011-12-01

    The concentration decay curves for the adsorption of phenol on organobentonite were obtained in an agitated tank batch adsorber. The experimental adsorption rate data were interpreted with diffusional models as well as first-order, second-order and Langmuir kinetic models. The surface diffusion model adjusted the data quite well, revealing that the overall rate of adsorption was controlled by surface diffusion. Furthermore, the surface diffusion coefficient increased raising the mass of phenol adsorbed at equilibrium and was independent of the particle diameter in the range 0.042-0.0126 cm. It was demonstrated that the overall rate of adsorption was essentially not affected by the external mass transfer. The second-order and the Langmuir kinetic models fitted the experimental data quite well; however, the kinetic constants of both models varied without any physical meaning while increasing the particle size and the mass of phenol adsorbed at equilibrium.

  12. High temperature water adsorption on The Geysers rocks

    SciTech Connect

    Gruszkiewicz, M.S.; Horita, J.; Simonson, J.M.; Mesmer, R.E.

    1997-08-01

    In order to measure water retention by geothermal reservoir rocks at the actual reservoir temperature, the ORNL high temperature isopiestic apparatus was adapted for adsorption measurements. The quality of water retained by rock samples taken from three different wells of The Geysers geothermal reservoir was measured at 150{sup degree}C, 200{sup degree}C, and 250{sup degree}C as a function of pressure in the range 0.00 {<=}p/p{sub degree} {<=} 0.98, where p{sub degree} is the saturated water vapor pressure. Both adsorption (increasing pressure) and desorption (decreasing pressure) runs were made in order to investigate the nature and the extent of the hysteresis. Additionally, low temperature gas adsorption analyses were performed on the same rock samples. Nitrogen or krypton adsorption and desorption isotherms at 77 K were used to obtain BET specific surface areas, pore volumes and their distributions with respect to pore sizes. Mercury intrusion porosimetry was also used to obtain similar information extending to very large pores (macropores). A correlation is sought between water adsorption, the surface properties, and the mineralogical and petrological characteristics of the solids.

  13. Measurement of molecular diffusion coefficients in supercritical carbon dioxide using a coated capillary column

    SciTech Connect

    Lai, C.C.; Tan, C.S. . Dept. of Chemical Engineering)

    1995-02-01

    Molecular diffusion coefficients of ethyl acetate, toluene, phenol, and caffeine in supercritical carbon dioxide were measured by a chromatographic peak broadening technique in a coated capillary column at temperatures of 308, 318, and 328 K and pressures up to 145 bar. A linear adsorption in the polymer layer coated on the inner wall of the capillary column was observed. The experimentally determined diffusion coefficients showed substantial agreement with those reported in the literature. The diffusion coefficients were in the order of 10[sup [minus]4] cm[sup 2]/s and decreased with increasing carbon dioxide density. Based on the molecular diffusion coefficient data reported here and those published elsewhere, an empirically modified Wilke-Chang equation was proposed which was found to be more quantitative than some existing equations such as the Stokes-Einstein and Wilke-Chang equations.

  14. [Surface characteristics of alkali modified activated carbon and the adsorption capacity of methane].

    PubMed

    Zhang, Meng-Zhu; Li, Lin; Liu, Jun-Xin; Sun, Yong-Jun; Li, Guo-Bin

    2013-01-01

    Coconut shell based activated carbon was modified by alkali with different concentrations. The surface structures of tested carbons were observed and analyzed by SEM and BET methods. Boehm's titration and SEM/EDS methods were applied to assay the functional groups and elements on the carbon surface. The adsorption of methane on tested carbons was investigated and adsorption behavior was described by the adsorption isotherms. Results showed that surface area and pore volume of modified carbon increased and surface oxygen groups decreased as the concentration of the alkali used increased, with no obvious change in pore size. When concentration of alkali was higher than 3.3 mol x L(-1), the specific surface area and pore volume of modified carbon was larger than that of original carbon. Methane adsorption capacity of alkali modified carbon increased 24%. Enlargement of surface area and pore volume, reduction of surface oxygen groups will benefit to enhance the methane adsorption ability on activated carbon. Adsorption behavior of methane followed the Langmuir isotherm and the adsorption coefficient was 163.7 m3 x mg(-1).

  15. Effects of phosphate on the adsorption of glyphosate on three different types of Chinese soils.

    PubMed

    Wang, Yu-Jun; Zhou, Dong-mei; Sun, Rui-juan

    2005-01-01

    Glyphosate (GPS) is a non-selective, post-mergence herbicide that is widely used throughout the world. Due to the similar molecular structures of glyphosate and phosphate, adsorption of glyphosate on soil is easily affected by coexisting phosphate, especially when phosphate is applied at a significant rate in farmland. This paper studied the effects of phosphate on the adsorption of glyphosate on three different types of Chinese soils including two variable charge soils and one permanent charge soil. The results indicated that Freundlich equations used to simulate glyphosate adsorption isotherms gave high correlation coefficients (0.990-0.998) with K values of 2751, 2451 and 166 for the zhuanhong soil(ZH soil, Laterite), red soil(RS, Udic Ferrisol) and Wushan paddy soil (WS soil, Anthrosol), respectively. The more the soil iron and aluminum oxides and clay contained, the more glyphosate adsorbed. The presence of phosphate significantly decreased the adsorption of glyphosate to the soils by competing with glyphosate for adsorption sites of soils. Meanwhile, the effects of phosphate on adsorption of glyphosate on the two variable charge soils were more significant than that on the permanent charge soil. When phosphate and glyphosate were added in the soils in different orders, the adsorption quantities of glyphosate on the soils were different, which followed GPS-soil > GPS-P-soil = GPS-soil-P > P-soil-GPS, meaning a complex interaction occurred among glyphosate, phosphate and the soils.

  16. Adsorption intrinsic kinetics and isotherms of lead ions on steel slag.

    PubMed

    Liu, Sheng-Yu; Gao, Jin; Yang, Yi-Jin; Yang, Ying-Chun; Ye, Zhi-Xiang

    2010-01-15

    Batch experiments were carried out to investigate the kinetics of adsorption of lead ions by steel slag on the basis of the external diffusion, intra-particle diffusion and adsorption reaction model (pseudo-first-order, pseudo-second-order). The results showed that the controlling step for the adsorption kinetics changed with the varying experimental parameters. When the particle size of steel slag was larger than 120 mesh, intra-particle diffusion of Pb(2+) was the controlling step, and when the initial concentration of Pb(2+) was less than 150 m gL(-1) or the shaking rate was lower than 150 rpm, external diffusion of Pb(2+) was promoted. Contrary to the former experimental conditions the adsorption reaction was the controlling step, and the adsorption followed second-order kinetics, with an adsorption rate constant of 13.26 g mg(-1)min(-1). The adsorption isotherm of Pb(2+) with steel slag followed the Langmuir model, with a correlation coefficient of 0.99.

  17. Adsorption character for removal Cu(II) by magnetic Cu(II) ion imprinted composite adsorbent.

    PubMed

    Ren, Yueming; Wei, Xizhu; Zhang, Milin

    2008-10-01

    A novel magnetic Cu(II) ion imprinted composite adsorbent (Cu(II)-MICA) was synthesized, characterized and applied for the selective removal Cu(II) from aqueous solution in the batch system. The adsorption-desorption and selectivity characteristics were investigated. The maximum adsorption occurred at pH 5-6. The equilibrium time was 6.0h, and a pseudo-second-order model could best describe adsorption kinetics. The adsorption equilibrium data fit Langmuir isotherm equation well with a maximum adsorption capacity of 46.25mg/g and Langmuir adsorption equilibrium constant of 0.0956L/mg at 298K. Thermodynamic parameters analysis predicted an exothermic nature of adsorption and a spontaneous and favourable process that could be mainly governed by physisorption mechanism. The relative selectivity coefficients of Cu(II)-MICA for Cu(II)/Zn(II) and Cu(II)/Ni(II) were 2.31, 2.66 times greater than the magnetic non-imprinted composite adsorbent (MNICA). Results suggested that Cu(II)-MICA was a material of efficient, low-cost, convenient separation under magnetic field and could be reused five times with about 14% regeneration loss.

  18. Aqueous adsorption of aniline, phenol, and their substitutes by multi-walled carbon nanotubes.

    PubMed

    Yang, Kun; Wu, Wenhao; Jing, Qingfeng; Zhu, Lizhong

    2008-11-01

    Aqueous adsorption of a series of phenols and anilines by a multiwalled carbon nanotube material (MWCNT15), which depends strongly on the solution pH and the number and types of solute groups, was investigated in this study. The pH-dependent adsorption coefficients, Kd, could be predicted by the established models including solute pKa and solution pH values. Phenol or aniline substitution with more groups has higher adsorption affinity, and nitro, chloride, or methyl groups enhanced adsorption in the following order: nitro group > chloride group > methyl group. All adsorption isotherms of nondissociated phenols and anilines are nonlinear and fitted well bythe Polanyi-theory based Dubinin-Ashtakhov (DA) model. Linear quantitative relationships combining DA model parameters (E and b) with solute solvatochromic parameters were developed to evaluate the adsorptive behaviors of nondissociated species. For the saturated sorbed capacity, Q0, the logarithmic values of phenols and anilines were relatively constant with a mean value of 1.90. Besides the van der Waals force, H-bonding interactions from solutes as hydrogen-bonding donors, and followed by pi-electron polarizability, may play important roles on the adsorption of phenols and anilines by carbon nanotubes in the aqueous environment

  19. Kinetics and thermodynamic study of aniline adsorption by multi-walled carbon nanotubes from aqueous solution.

    PubMed

    Al-Johani, Hind; Abdel Salam, Mohamed

    2011-08-15

    Multi-walled carbon nanotubes (MWCNTs) were used in the adsorptive removal of aniline, an organic pollutant, from an aqueous solution. It was found that carbon nanotubes with a higher specific surface area adsorbed and removed more aniline from an aqueous solution. The adsorption was dependent on factors, such as MWCNTs dosage, contact time, aniline concentration, solution pH and temperature. The adsorption study was analyzed kinetically, and the results revealed that the adsorption followed pseudo-second order kinetics with good correlation coefficients. In addition, it was found that the adsorption of aniline occurred in two consecutive steps, including the slow intra-particle diffusion of aniline molecules through the nanotubes. Various thermodynamic parameters, including the Gibbs free energy change (ΔG°), enthalpy change (ΔH°) and entropy change (ΔS°), were calculated. The results indicated that the spontaneity of the adsorption, exothermic nature of the adsorption and the decrease in the randomness reported as ΔG°, ΔH° and ΔS°, respectively, were all negative.

  20. Synthesis of silver sulfide modified carbon materials for adsorptive removal of dibenzothiophene in n-hexane.

    PubMed

    Nazal, Mazen K; Khaled, Mazen; Aljundi, Isam H; Atieh, Muataz; Oweimreen, Ghassan A; Abulkibash, Abdalla M

    2017-02-10

    Carbon nanotube (CNT) and graphene oxide (GO) as common nanostructures were modified with silver sulfide (Ag2S) using chemical vapor deposition. The raw and modified materials were tested for the removal of Dibenzothiophene (DBT) from a model fuel in batch mode adsorption experiments. The maximum adsorption capacities of DBT were 52.18 and 49.65 mg g(-1), using CNT-Ag2S and GO-Ag2S, respectively. The adsorption isotherm was modeled using Freundlich, Langmuir and Temkin models using linear and non-linear regression. The squared correlation coefficient (R(2)) and HYBRID error function were used to determine the best adsorption model. IR spectroscopy was used to study the DBT adsorption mechanism, and it was found that the DBT molecules lie flat on the surface of the developed adsorbents. Significant improvement was achieved in the adsorption of DBT using CNT-Ag2S and GO-Ag2S, where the maximum adsorption capacity increased by 127% and 117% respectively, which indicates a stronger interaction between DBT and the modified adsorbents.

  1. Kafirin adsorption on ion-exchange resins: isotherm and kinetic studies.

    PubMed

    Kumar, Prashant; Lau, Pei Wen; Kale, Sandeep; Johnson, Stuart; Pareek, Vishnu; Utikar, Ranjeet; Lali, Arvind

    2014-08-22

    Kafirin is a natural, hydrophobic and celiac safe prolamin protein obtained from sorghum seeds. Today kafirin is found to be useful in designing delayed delivery systems and coatings of pharmaceuticals and nutraceuticals where its purity is important and this can be obtained by adsorptive chromatography. This study is the first scientific insight into the isotherm and kinetic studies of kafirin adsorption on anion- and cation-exchange resins for practical applications in preparative scale chromatography. Adsorption isotherms of kafirin were determined for five anion- and two cation-exchange resins in batch systems. Isotherm parameters such as maximum binding capacity and dissociation constant were determined from Langmuir isotherm, and adsorptive capacity and affinity constant from Freundlich isotherm. Langmuir isotherm was found to fit the adsorption equilibrium data well. Batch uptake kinetics for kafirin adsorption on these resins was also carried out and critical parameters including the diffusion coefficient, film mass transfer coefficient, and Biot number for film-pore diffusion model were calculated. Both the isotherm and the kinetic parameters were considered for selection of appropriate resin for kafirin purification. UNOsphere Q (78.26 mg/ml) and Toyopearl SP-650M (57.4 mg/ml) were found to offer better kafirin binding capacities and interaction strength with excellent uptake kinetics under moderate operating conditions. With these adsorbents, film diffusion resistance was found to be major governing factor for adsorption (Bi<10 and δ<1). Based on designer objective function, UNOsphere Q was found be best adsorbent for binding of kafirin. The data presented is valuable for designing large scale preparative adsorptive chromatographic kafirin purification systems.

  2. Synthesis and adsorption of functionalized polystyrenes

    SciTech Connect

    Iyengar, D.R.

    1992-12-31

    The effect of specifically interacting functional groups located at the chain ends of polystyrene on the absorption rate, adsorbance, graft density and surface excess are discussed from cyclohexane, a theta solvent and toluene. Polystyrenes with hydroxyl and carboxylic acid-end-groups in narrow molecular weight distribution are synthesized by anionic polymerization of styrene followed by suitable termination reactions. Thin layer chromatography (TLC) is developed as an analytical technique to predict trends in the adsorption of the polymers in a range of solvents. In particular the information about the localization of the end-group and therefore different chain architectures at the interface are inferred from this simple technique. Adsorption isotherms are obtained for each of the functionalized polymers of four different molecular weights, the selection of which was based on the TLC results. Kinetics of adsorption and the adsorbance data are determined by liquid counting of tritium labelled polymers. Graft density and surface excess data are calculated from the adsorbance data and other known parameters. It is shown, from these data, that polystyrenes with a carboxylic acid end-group form weakly stretched brushes at the glass-cyclohexane interface and mushrooms at the glass-toluene interface a result consistent with the higher osmotic repulsions towards packing in good solvents. Polystyrenes with function groups at both the chain ends are hypothesized to form a range of structures from those dominated by tails at higher concentrations to those dominated by loops and trains at lower solution concentrations. At higher molecular weights it is shown that functionalized a result consistent with the TLC predictions. Hydroxyl end-group is shown to be an ineffective sticky foot from its adsorbance vis-a-vis polystyrene.

  3. Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes.

    PubMed

    Ritter, James A; Pan, Huanhua; Balbuena, Perla B

    2010-09-07

    Classical density functional theory (DFT) was used to predict the adsorption of nine different binary gas mixtures in a heterogeneous BPL activated carbon with a known pore size distribution (PSD) and in single, homogeneous, slit-shaped carbon pores of different sizes. By comparing the heterogeneous results with those obtained from the ideal adsorbed solution theory and with those obtained in the homogeneous carbon, it was determined that adsorption nonideality and adsorption azeotropes are caused by the coupled effects of differences in the molecular size of the components in a gas mixture and only slight differences in the pore sizes of a heterogeneous adsorbent. For many binary gas mixtures, selectivity was found to be a strong function of pore size. As the width of a homogeneous pore increases slightly, the selectivity for two different sized adsorbates may change from being greater than unity to less than unity. This change in selectivity can be accompanied by the formation of an adsorption azeotrope when this same binary mixture is adsorbed in a heterogeneous adsorbent with a PSD, like in BPL activated carbon. These results also showed that the selectivity exhibited by a heterogeneous adsorbent can be dominated by a small number of pores that are very selective toward one of the components in the gas mixture, leading to adsorption azeotrope formation in extreme cases.

  4. Investigation of mono/competitive adsorption of environmentally relevant ionized weak acids on graphite: impact of molecular properties and thermodynamics.

    PubMed

    Moustafa, Ahmed M A; McPhedran, Kerry N; Moreira, Jesús; Gamal El-Din, Mohamed

    2014-12-16

    The thermodynamics of adsorption and competitive interactions of five weak acids on a graphite surface was assessed in alkaline solutions. Adsorption of the acids in mono- and multicompound solutions followed their Freundlich isotherms which suggest a diversity of graphite adsorption sites as confirmed by the presence of carboxylic and phenolic groups observed on graphite surfaces. Thermodynamic calculations assigned the formation of the negatively charged assisted hydrogen bond (-CAHB) between ionized solutes and adsorbent surface groups as the possible adsorption mechanism. However, the similar pKa values of current acids resulted in comparable free energies for -CAHB formation (ΔG(-CAHB)) being less than solvation free energies (ΔGSolv). Thus, additional ΔG is supplemented by increased hydrophobicity due to proton exchange of ionized acids with water (ΔΔG Hydrophobicity). Adsorption capacities and competition coefficients indicated that ΔΔG Hydrophobicity values depend on the neutral and ionized acid Kow. Competitive adsorption implies that multilayer adsorption may occur via hydrophobic bonding with the CH3 ends of the self-assembled layer which affects the acid adsorption capacities in mixtures as compared to monocompound solutions. The determination of adsorption mechanisms will assist in understanding of the fate and bioavailability of emerging and classical weak acids released into natural waters.

  5. Adsorptive desulfurization by activated alumina.

    PubMed

    Srivastav, Ankur; Srivastava, Vimal Chandra

    2009-10-30

    This study reports usage of commercial grade activated alumina (aluminum oxide) as adsorbent for the removal of sulfur from model oil (dibenthiophene (DBT) dissolved in n-hexane). Bulk density of alumina was found to be 1177.77 kg/m(3). The BET surface area of alumina was found to decrease from 143.6 to 66.4 m(2)/g after the loading of DBT at optimum conditions. The carbon-oxygen functional groups present on the surface of alumina were found to be effective in the adsorption of DBT onto alumina. Optimum adsorbent dose was found to be 20 g/l. The adsorption of DBT on alumina was found to be gradual process, and quasi-equilibrium reached in 24 h. Langmuir isotherm best represented the equilibrium adsorption data. The heat of adsorption and change in entropy for DBT adsorption onto alumina was found to be 19.5 kJ/mol and 139.2 kJ/mol K, respectively.

  6. Reduced protein adsorption by osmolytes.

    PubMed

    Evers, Florian; Steitz, Roland; Tolan, Metin; Czeslik, Claus

    2011-06-07

    Osmolytes are substances that affect osmosis and are used by cells to adapt to environmental stress. Here, we report a neutron reflectivity study on the influence of some osmolytes on protein adsorption at solid-liquid interfaces. Bovine ribonuclease A (RNase) and bovine insulin were used as model proteins adsorbing at a hydrophilic silica and at a hydrophobic polystyrene surface. From the neutron reflectivity data, the adsorbed protein layers were characterized in terms of layer thickness, protein packing density, and adsorbed protein mass in the absence and presence of urea, trehalose, sucrose, and glycerol. All data point to the clear effect of these nonionic cosolvents on the degree of protein adsorption. For example, 1 M sucrose leads to a reduction of the adsorbed amount of RNase by 39% on a silica surface and by 71% on a polystyrene surface. Trehalose was found to exhibit activity similar to that of sucrose. The changes in adsorbed protein mass can be attributed to a decreased packing density of the proteins in the adsorbed layers. Moreover, we investigated insulin adsorption at a hydrophobic surface in the absence and presence of glycerol. The degree of insulin adsorption is decreased by even 80% in the presence of 4 M of glycerol. The results of this study demonstrate that nonionic cosolvents can be used to tune and control nonspecific protein adsorption at aqueous-solid interfaces, which might be relevant for biomedical applications.

  7. A biological oil adsorption filter.

    PubMed

    Pasila, Antti

    2004-12-01

    A new oil adsorption method called adsorption filtration (AF) has been developed. It is a technology where by oil residues can be cleaned from water by running it through a simple filter made from freeze treated, dried, milled and then fragmented plant material. By choosing suitable plants and fragmentation sizes it is possible to produce filters, which pass water but adsorb oil. The aim of this study was to investigate the possibilities of manufacturing oil adsorbing filter materials from reed canary grass (Phalaris arundinacea), flax (Linum usitatissimum L.) or hemp fibre (Cannabis sativa L.). The oil (80 ml) was mixed with de-ionised water (200 ml) and this mixture was filtered through 10 or 20 g adsorption filters. Fine spring harvested hemp fibre (diameter less than 1 mm) and reed canary grass fragments adsorb 2-4 g of oil per gram of adsorption material compared to 1-3 g of water. Adsorption filtration is thus a novel way of gathering spilled oil in shallow coastal waters before the oil reaches the shore.

  8. Assessing adsorption of polycyclic aromatic hydrocarbons on Rhizopus oryzae cell wall components with water-methanol cosolvent model.

    PubMed

    Ma, Bin; Lv, Xiaofei; He, Yan; Xu, Jianming

    2016-03-01

    The contribution of different fungal cell wall components in adsorption of polycyclic aromatic hydrocarbons (PAHs) is still unclear. We isolated Rhizopus oryzae cell walls components with sequential extraction, characterized functional groups with NEXAFS spectra, and determined partition coefficients of PAHs on cell walls and cell wall components with cosolvent model. Spectra of NEXAFS indicated that isolated cell walls components were featured with peaks at ~532.7 and ~534.5eV energy. The lipid cosolvent partition coefficients were approximately one order of magnitude higher than the corresponding carbohydrate cosolvent partition coefficients. The partition coefficients for four tested carbohydrates varied at approximate 0.5 logarithmic units. Partition coefficients between biosorbents and water calculated based cosolvent models ranged from 0.8 to 4.2. The present study proved the importance of fungal cell wall components in adsorption of PAHs, and consequently the role of fungi in PAHs bioremediation.

  9. Characterizing particle-scale equilibrium adsorption and kinetics of uranium(VI) desorption from U-contaminated sediments

    SciTech Connect

    Stoliker, Deborah L.; Liu, Chongxuan; Kent, Douglas B.; Zachara, John M.

    2013-02-12

    Rates of contaminant U(VI) release from individual size fractions of a composite sediment from the seasonally saturated lower vadose zone of the Hanford 300-Area were examined in flow-through batch reactors to maintain quasi-constant chemical conditions. Variability in equilibrium adsorption among the various size fractions was determined in static batch reactors and analyzed using the surface complexation modeling approach. The estimated stoichiometric coefficients of U(VI) surface complexation reactions with respect to pH and carbonate concentrations varied with size fractions. This source of variability significantly increased the uncertainty in U(VI) conditional equilibrium constants over that estimated from experimental errors alone. A minimum difference between conditional equilibrium constants was established in order to evaluate statistically significant differences between sediment adsorption properties. A set of equilibrium and kinetic expressions for cation exchange, calcite dissolution, aerobic respiration, and silica dissolution were incorporated in a reaction-rate model to describe the temporal evolution of solute concentrations observed during the flow-through batch experiments. Parameters in the reaction-rate model, calibrated using experimental data for select size fractions, predicted the changes in solute concentrations for the bulk, <2 mm, sediment sample. Kinetic U(VI) desorption was well described using a multi-rate surface complexation model with an assumed lognormal distribution for the rate constants. The estimated mean and standard deviation were the same for all < 2mm size fractions, but differed in the 2-8mm size fraction. Micropore volumes in the varied size fractions were also similar as assessed using t-plots to analyze N2 desorption data. These findings provide further support for the link between microporosity and particle-scale mass transfer rates controlling kinetic U(VI) adsorption/desorption and for the utility of N2 desorption

  10. Metal adsorption on mosses: Toward a universal adsorption model.

    PubMed

    González, A G; Pokrovsky, O S

    2014-02-01

    This study quantifies the adsorption of heavy metals on 4 typical moss species used for environmental monitoring in the moss bag technique. The adsorption of Cu(2+), Cd(2+), Ni(2+), Pb(2+) and Zn(2+) onto Hypnum sp., Sphagnum sp., Pseudoscleropodium purum and Brachytecium rutabulum has been investigated using a batch reactor in a wide range of pH (1.3-11.0) and metal concentrations in solution (1.6μM-3.8mM). A Linear Programming Model (LPM) was applied for the experimental data to derive equilibrium constants and the number of surface binding sites. The surface acid-base titration performed for 4 mosses at a pH range of 3-10 in 0.1M NaNO3 demonstrated that Sphagnum sp. is the most efficient adsorbent as it has the maximal number of proton-binding sites on the surface (0.65mmol g(-1)). The pKa computed for all the moss species suggested the presence of 5 major functional groups: phosphodiester, carboxyl, phosphoryl, amine and polyphenols. The results of pH-edge experiments demonstrated that B. rutabulum exhibits the highest percentage of metal adsorption and has the highest number of available sites for most of the metals studied. However, according to the results of the constant pH "Langmuirian" isotherm, Sphagnum sp. can be considered as the strongest adsorbent, although the relative difference from other mosses is within 20%. The LPM was found to satisfactorily fit the experimental data in the full range of the studied solution parameters. The results of this study demonstrate a rather similar pattern of five metal adsorptions on mosses, both as a function of pH and as a metal concentration, which is further corroborated by similar values of adsorption constants. Therefore, despite the species and geographic differences between the mosses, a universal adsorption edge and constant pH adsorption isotherm can be recommended for 4 studied mosses. The quantitative comparison of metal adsorption with other common natural organic and inorganic materials demonstrates

  11. Lubrication, adsorption, and rheology of aqueous polysaccharide solutions.

    PubMed

    Stokes, Jason R; Macakova, Lubica; Chojnicka-Paszun, Agnieszka; de Kruif, Cornelis G; de Jongh, Harmen H J

    2011-04-05

    Aqueous lubrication is currently at the forefront of tribological research due to the desire to learn and potentially mimic how nature lubricates biotribological contacts. We focus here on understanding the lubrication properties of naturally occurring polysaccharides in aqueous solution using a combination of tribology, adsorption, and rheology. The polysaccharides include pectin, xanthan gum, gellan, and locus bean gum that are all widely used in food and nonfood applications. They form rheologically complex fluids in aqueous solution that are both shear thinning and elastic, and their normal stress differences at high shear rates are found to be characteristic of semiflexible/rigid molecules. Lubrication is studied using a ball-on-disk tribometer with hydrophobic elastomer surfaces, mimicking biotribological contacts, and the friction coefficient is measured as a function of speed across the boundary, mixed, and hydrodynamic lubrication regimes. The hydrodynamic regime, where the friction coefficient increases with increasing lubricant entrainment speed, is found to depend on the viscosity of the polysaccharide solutions at shear rates of around 10(4) s(-1). The boundary regime, which occurs at the lowest entrainment speeds, depends on the adsorption of polymer to the substrate. In this regime, the friction coefficient for a rough substrate (400 nm rms roughness) is dependent on the dry mass of polymer adsorbed to the surface (obtained from surface plasmon resonance), while for a smooth substrate (10 nm rms roughness) the friction coefficient is strongly dependent on the hydrated wet mass of adsorbed polymer (obtained from quartz crystal microbalance, QCM-D). The mixed regime is dependent on both the adsorbed film properties and lubricant's viscosity at high shear rates. In addition, the entrainment speed where the friction coefficient is a minimum, which corresponds to the transition between the hydrodynamic and mixed regime, correlates linearly with the ratio

  12. CO2 Adsorption on Activated Carbon Honeycomb-Monoliths: A Comparison of Langmuir and Tóth Models

    PubMed Central

    Vargas, Diana P.; Giraldo, Liliana; Moreno-Piraján, Juan C.

    2012-01-01

    Activated carbon honeycomb-monoliths with different textural properties were prepared by chemical activation of African palm shells with H3PO4, ZnCl2 and CaCl2 aqueous solutions of various concentrations. The adsorbents obtained were characterized by N2 adsorption at 77 K, and their carbon dioxide adsorption capacities were measured at 273 K and 1 Bar in volumetric adsorption equipment. The experimental adsorption isotherms were fitted to Langmuir and Tóth models, and a better fit was observed to Tóth equation with a correlation coefficient of 0.999. The maximum experimental values for adsorption capacity at the highest pressure (2.627–5.756 mmol·g−1) are between the calculated data in the two models. PMID:22942710

  13. Adsorption Properties of Lignin-derived Activated Carbon Fibers (LACF)

    SciTech Connect

    Contescu, Cristian I.; Gallego, Nidia C.; Thibaud-Erkey, Catherine; Karra, Reddy

    2016-04-01

    The object of this CRADA project between Oak Ridge National Laboratory (ORNL) and United Technologies Research Center (UTRC) is the characterization of lignin-derived activated carbon fibers (LACF) and determination of their adsorption properties for volatile organic compounds (VOC). Carbon fibers from lignin raw materials were manufactured at Oak Ridge National Laboratory (ORNL) using the technology previously developed at ORNL. These fibers were physically activated at ORNL using various activation conditions, and their surface area and pore-size distribution were characterized by gas adsorption. Based on these properties, ORNL did down-select five differently activated LACF materials that were delivered to UTRC for measurement of VOC adsorption properties. UTRC used standard techniques based on breakthrough curves to measure and determine the adsorption properties of indoor air pollutants (IAP) - namely formaldehyde and carbon dioxide - and to verify the extent of saturated fiber regenerability by thermal treatments. The results are summarized as follows: (1) ORNL demonstrated that physical activation of lignin-derived carbon fibers can be tailored to obtain LACF with surface areas and pore size distributions matching the properties of activated carbon fibers obtained from more expensive, fossil-fuel precursors; (2) UTRC investigated the LACF potential for use in air cleaning applications currently pursued by UTRC, such as building ventilation, and demonstrated their regenerability for CO2 and formaldehyde, (3) Both partners agree that LACF have potential for possible use in air cleaning applications.

  14. Equilibrium models and kinetic for the adsorption of methylene blue on Co-hectorites.

    PubMed

    Ma, Jun; Jia, Yong-Zhong; Jing, Yan; Sun, Jin-He; Yao, Ying; Wang, Xiao-Hua

    2010-03-15

    The adsorption of methylene blue (MB) onto the surface of cobalt doping hectorite (Co-hectorite) was systematically studied. The physical properties of Co-hectorites were investigated, where characterizations were carried out by X-ray diffraction (XRD) and Electron Diffraction Spectrum (EDS) techniques, and morphology was examined by nitrogen adsorption. The sample with a Co content 5% (m/m) had a higher specific surface area than other Co-hectorites. The pore diameters were distributed between 2.5 and 5.0 nm. The adsorption results revealed that Co-hectorite surfaces possessed effective interactions with MB and bases, and greatest adsorption capacity achieved with Co content 5%, where the best-fit isotherm model was the Langmuir adsorption model. Kinetic studies were fitted to the pseudo-second-order kinetic model. The intraparticle diffusion was not the rate-limiting step for the whole reaction.

  15. Thermodynamic formalism of water uptakes on solid porous adsorbents for adsorption cooling applications

    NASA Astrophysics Data System (ADS)

    Sun, Baichuan; Chakraborty, Anutosh

    2014-05-01

    This Letter presents a thermodynamic formulation to calculate the amount of water vapor uptakes on various adsorbents such as zeolites, metal organic frameworks, and silica gel for the development of an advanced adsorption chiller. This formalism is developed from the rigor of the partition distribution function of each water vapor adsorptive site on adsorbents and the condensation approximation of adsorptive water molecules and is validated with experimental data. An interesting and useful finding has been established that the proposed model is thermodynamically connected with the pore structures of adsorbent materials, and the water vapor uptake highly depends on the isosteric heat of adsorption at zero surface coverage and the adsorptive sites of the adsorbent materials. Employing the proposed model, the thermodynamic trends of water vapor uptakes on various adsorbents can be estimated.

  16. Kinetics of adsorption with granular, powdered, and fibrous activated carbon

    SciTech Connect

    Shmidt, J.L.; Pimenov, A.V.; Lieberman, A.I.; Cheh, H.Y.

    1997-08-01

    The properties of three different types of activated carbon, fibrous, powdered, and granular, were investigated theoretically and experimentally. The adsorption rate of the activated carbon fiber was found to be two orders of magnitude higher than that of the granular activated carbon, and one order of magnitude higher than that of the powdered activated carbon. Diffusion coefficients of methylene blue in the fibrous, powdered, and granular activated carbons were determined experimentally. A new method for estimating the meso- and macropore surface areas in these carbons was proposed.

  17. Determining Pitch-angle Diffusion Coefficients from Test Particle Simulations

    NASA Astrophysics Data System (ADS)

    Ivascenko, Alex; Lange, Sebastian; Spanier, Felix; Vainio, Rami

    2016-12-01

    The transport and acceleration of charged particles in turbulent media are topics of great interest in space physics and interstellar astrophysics. These processes are dominated by the scattering of particles off magnetic irregularities. The scattering process itself is usually described by small-angle scattering, with the pitch-angle coefficient {D}μ μ playing a major role. Since the diffusion coefficient {D}μ μ can be determined analytically only for the approximation of quasilinear theory, the determination of this coefficient from numerical simulations has become more important. So far these simulations have yielded particle tracks for small-scale scattering, which can then be interpreted using the running diffusion coefficients. This method has a limited range of validity. This paper presents two new methods that allow for the calculation of the pitch-angle diffusion coefficient from numerical simulations. These methods no longer analyze particle trajectories and instead examine the change of particle distribution functions. It is shown that these methods provide better resolved results and allow for the analysis of strong turbulence. The application of these methods to Monte Carlo simulations of particle scattering and hybrid MHD-particle simulations is presented. Both analysis methods are able to recover the diffusion coefficients used as input for the Monte Carlo simulations and provide better results in MHD simulations, especially for stronger turbulence.

  18. Generalized transport coefficients for inelastic Maxwell mixtures under shear flow.

    PubMed

    Garzó, Vicente; Trizac, Emmanuel

    2015-11-01

    The Boltzmann equation framework for inelastic Maxwell models is considered to determine the transport coefficients associated with the mass, momentum, and heat fluxes of a granular binary mixture in spatially inhomogeneous states close to the simple shear flow. The Boltzmann equation is solved by means of a Chapman-Enskog-type expansion around the (local) shear flow distributions f(r)(0) for each species that retain all the hydrodynamic orders in the shear rate. Due to the anisotropy induced by the shear flow, tensorial quantities are required to describe the transport processes instead of the conventional scalar coefficients. These tensors are given in terms of the solutions of a set of coupled equations, which can be analytically solved as functions of the shear rate a, the coefficients of restitution α(rs), and the parameters of the mixture (masses, diameters, and composition). Since the reference distribution functions f(r)(0) apply for arbitrary values of the shear rate and are not restricted to weak dissipation, the corresponding generalized coefficients turn out to be nonlinear functions of both a and α(rs). The dependence of the relevant elements of the three diffusion tensors on both the shear rate and dissipation is illustrated in the tracer limit case, the results showing that the deviation of the generalized transport coefficients from their forms for vanishing shear rates is in general significant. A comparison with the previous results obtained analytically for inelastic hard spheres by using Grad's moment method is carried out, showing a good agreement over a wide range of values for the coefficients of restitution. Finally, as an application of the theoretical expressions derived here for the transport coefficients, thermal diffusion segregation of an intruder immersed in a granular gas is also studied.

  19. Adsorption isotherms of charged nanoparticles.

    PubMed

    Dos Santos, Alexandre P; Bakhshandeh, Amin; Diehl, Alexandre; Levin, Yan

    2016-10-19

    We present theory and simulations which allow us to quantitatively calculate the amount of surface adsorption excess of charged nanoparticles onto a charged surface. The theory is very accurate for weakly charged nanoparticles and can be used at physiological concentrations of salt. We have also developed an efficient simulation algorithm which can be used for dilute suspensions of nanoparticles of any charge, even at very large salt concentrations. With the help of the new simulation method, we are able to efficiently calculate the adsorption isotherms of highly charged nanoparticles in suspensions containing multivalent ions, for which there are no accurate theoretical methods available.

  20. Thermodynamic features of dioxins' adsorption.

    PubMed

    Prisciandaro, Marina; Piemonte, Vincenzo; di Celso, Giuseppe Mazziotti; Ronconi, Silvia; Capocelli, Mauro

    2017-02-15

    In this paper, the six more poisonous species among all congeners of dioxin group are taken into account, and the P-T diagram for each of them is developed. Starting from the knowledge of vapour tensions and thermodynamic parameters, the theoretical adsorption isotherms are calculated according to the Langmuir's model. In particular, the Langmuir isotherm parameters (K and wmax) have been validated through the estimation of the adsorption heat (ΔHads), which varies in the range 20-24kJ/mol, in agreement with literature values. This result will allow to put the thermodynamical basis for a rational design of different process units devoted to dioxins removal.

  1. Counterion release and electrostatic adsorption

    PubMed

    Sens; Joanny

    2000-05-22

    The effective charge of a rigid polyelectrolyte (PE) approaching an oppositely charged surface is studied. The cases of a weak (annealed) and strongly charged PE with condensed counterions (such as DNA) are discussed. In the most interesting case of the adsorption onto a substrate of low dielectric constant (such as a lipid membrane or a mica sheet) the condensed counterions are not always released as the PE approaches the substrate, because of the major importance of the image-charge effect. For the adsorption onto a surface with freely moving charges, the image-charge effect becomes less important and full release is often expected.

  2. Measuring the Soret coefficient of nanoparticles in a dilute suspension.

    PubMed

    Zhao, Chao; Fu, Jinxin; Oztekin, Alparslan; Cheng, Xuanhong

    2014-10-01

    Thermophoresis is an efficient process for the manipulation of molecules and nanoparticles due to the strong force it generates on the nanoscale. Thermophoresis is characterized by the Soret coefficient. Conventionally, the Soret coefficient of nanosized species is obtained by fitting the concentration profile under a temperature gradient at the steady state to a continuous phase model. However, when the number density of the target is ultralow and the dispersed species cannot be treated as a continuous phase, the bulk concentration fluctuates spatially, preventing extraction of temperature-gradient induced concentration profile. The present work demonstrates a strategy to tackle this problem by superimposing snapshots of nanoparticle distribution. The resulting image is suitable for the extraction of the Soret coefficient through the conventional data fitting method. The strategy is first tested through a discrete phase model that illustrates the spatial fluctuation of the nanoparticle concentration in a dilute suspension in response to the temperature gradient. By superimposing snapshots of the stochastic distribution, a thermophoretic depletion profile with low standard error is constructed, indicative of the Soret coefficient. Next, confocal analysis of nanoparticle distribution in response to a temperature gradient is performed using polystyrene nanobeads down to 1e-5% (v/v). The experimental results also reveal that superimposing enhances the accuracy of extracted Soret coefficient. The critical particle number density in the superimposed image for predicting the Soret coefficient is hypothesized to depend on the spatial resolution of the image. This study also demonstrates that the discrete phase model is an effective tool to study particle migration under thermophoresis in the liquid phase.

  3. Measuring the Soret coefficient of nanoparticles in a dilute suspension

    PubMed Central

    Zhao, Chao; Fu, Jinxin; Oztekin, Alparslan; Cheng, Xuanhong

    2014-01-01

    Thermophoresis is an efficient process for the manipulation of molecules and nanoparticles due to the strong force it generates on the nanoscale. Thermophoresis is characterized by the Soret coefficient. Conventionally, the Soret coefficient of nanosized species is obtained by fitting the concentration profile under a temperature gradient at the steady state to a continuous phase model. However, when the number density of the target is ultralow and the dispersed species cannot be treated as a continuous phase, the bulk concentration fluctuates spatially, preventing extraction of temperature-gradient induced concentration profile. The present work demonstrates a strategy to tackle this problem by superimposing snapshots of nanoparticle distribution. The resulting image is suitable for the extraction of the Soret coefficient through the conventional data fitting method. The strategy is first tested through a discrete phase model that illustrates the spatial fluctuation of the nanoparticle concentration in a dilute suspension in response to the temperature gradient. By superimposing snapshots of the stochastic distribution, a thermophoretic depletion profile with low standard error is constructed, indicative of the Soret coefficient. Next, confocal analysis of nanoparticle distribution in response to a temperature gradient is performed using polystyrene nanobeads down to 1e-5% (v/v). The experimental results also reveal that superimposing enhances the accuracy of extracted Soret coefficient. The critical particle number density in the superimposed image for predicting the Soret coefficient is hypothesized to depend on the spatial resolution of the image. This study also demonstrates that the discrete phase model is an effective tool to study particle migration under thermophoresis in the liquid phase. PMID:25221433

  4. Batch removal of malachite green from aqueous solutions by adsorption on oil palm trunk fibre: equilibrium isotherms and kinetic studies.

    PubMed

    Hameed, B H; El-Khaiary, M I

    2008-06-15

    Oil palm trunk fibre (OPTF)--an agricultural solid waste--was used as low-cost adsorbent to remove malachite green (MG) from aqueous solutions. The operating variables studied were contact time, initial dye concentration, and solution pH. Equilibrium adsorption data were analyzed by three isotherms, namely the Freundlich isotherm, the Langmuir isotherm, and the multilayer adsorption isotherm. The best fit to the data was obtained with the multilayer adsorption. The monolayer adsorption capacity of OPTF was found to be 149.35 mg/g at 30 degrees C. Adsorption kinetic data were modeled using the Lagergren pseudo-first-order, Ho's pseudo-second-order and Elovich models. It was found that the Lagergren's model could be used for the prediction of the system's kinetics. The overall rate of dye uptake was found to be controlled by external mass transfer at the beginning of adsorption, then for initial MG concentrations of 25, 50, 100, 150, and 300 mg/L the rate-control changed to intraparticle diffusion at a later stage, but for initial MG concentrations 200 and 250 mg/L no evidence was found of intraparticle diffusion at any period of adsorption. It was found that with increasing the initial concentration of MG, the pore-diffusion coefficient increased while the film-diffusion coefficient decreased.

  5. Size-dependent second virial coefficients of quantum dots from quantitative cryogenic electron microscopy.

    PubMed

    van Rijssel, J; Peters, V F D; Meeldijk, J D; Kortschot, R J; van Dijk-Moes, R J A; Petukhov, A V; Erné, B H; Philipse, A P

    2014-09-18

    Cryogenic transmission electron microscopy (cryo-TEM) is utilized to determine the second virial coefficient of osmotic pressure of PbSe quantum dots (QDs) dispersed in apolar liquid. Cryo-TEM images from vitrified samples provide snapshots of the equilibrium distribution of the particles. These snapshots yield radial distribution functions from which second virial coefficients are calculated, which agree with second virial coefficients determined with analytical centrifugation and small-angle X-ray scattering. The size dependence of the second virial coefficient points to an interparticle interaction that is proportional to the QD surface area. A plausible cause for this attraction is the interaction between the surface ions on adjacent QDs.

  6. Texture coefficient analysis of ion beam irradiated copper nanowires

    NASA Astrophysics Data System (ADS)

    Rana, Pallavi; Chaudhary, Ritika; Chauhan, R. P.

    2016-05-01

    Radiation may deteriorate physical properties of the materials and leave negative as well as positive impacts especially on crystalline materials. The energy deposited by ions to the grains and grain boundaries could also influence other properties of grains like: strain, reflection of charge carriers from grain boundaries, in addition to their grain size and orientation. The intensity of a peak in the XRD spectra is the direct reflection of orientation of a miller plane in the crystal. The increased intensity symbolizes the crystalline behavior due to defects annealing, while decreased intensity portray the defects formation and slender amorphisation. Orientation distribution function is a probability distribution function that quantified the texture of a polycrystalline material. The coefficients of harmonic expansion of orientation distribution function is the measurement of the texture coefficient `TC'. This study focused on the investigation of effect of ion beam irradiation on the preffered orientation of the planes of copper nanowires.

  7. Modeling the adsorption of PAH mixture in silica nanopores by molecular dynamic simulation combined with machine learning.

    PubMed

    Sui, Hong; Li, Lin; Zhu, Xinzhe; Chen, Daoyi; Wu, Guozhong

    2016-02-01

    The persistence of polycyclic aromatic hydrocarbons (PAHs) in contaminated soils is largely controlled by their molecular fate in soil pores. The adsorption and diffusion of 16 PAHs mixture in silica nanopore with diameter of 2.0, 2.5, 3.0 and 3.5 nm, respectively, were characterized by adsorption energy, mean square displacement, free surface area and free volume fraction using molecular dynamic (MD) simulation. Results suggested that PAHs adsorption in silica nanopores was associated with diffusion process while competitive sorption was not the dominant mechanism in context of this study. The partial least squares (PLS) regression and machine learning (ML) methods (i.e. support vector regression, M5 decision tree and multilayer perceptrons) were used to correlate the adsorption energy with the pore diameter and PAH properties (number of carbon atoms, aromatic ring number, boiling point, molecular weight, octanol-water partition coefficient, octanol-organic carbon partition coefficient, solvent accessible area, solvent accessible volume and polarization). Results indicated that the PAH adsorption could not be predicted by linear regression as the R(2)Y and Q(2)Y coefficients of PLS analysis was 0.375 and 0.199, respectively. The nonlinearity was well recognized by ML with correlation coefficient up to 0.9. Overall, the combination of MD simulation and ML approaches can assist in interpreting the sequestration of organic contaminants in the soil nanopores.

  8. Adsorption of Organics from Domestic Water Supplies.

    ERIC Educational Resources Information Center

    McGuire, Michael J.; Suffet, Irwin H.

    1978-01-01

    This article discusses the current state of the art of organics removal by adsorption. Various theoretical explanations of the adsorption process are given, along with practical results from laboratory, pilot-scale, and full-scale applications. (CS)

  9. CONTAMINANT ADSORPTION AND OXIDATION VIA FENTON REACTION

    EPA Science Inventory

    A ground water treatment process is proposed involving two cgemical processes: adsorption and oxidation. Adsorption of an organic compound onto granulated activated carbon (GAC) containing iron conveniently results in immobilizing and concentrating contaminants from the ground w...

  10. The emission coefficient of uranium plasmas

    NASA Technical Reports Server (NTRS)

    Schneider, R. T.; Campbell, H. D.; Mack, J. M.

    1973-01-01

    The emission coefficient for uranium plasmas (Temperature: 8000 K) was measured for the wavelength range (200 A - 6000 A). The results are compared to theory and other measurements. The absorption coefficient for the same wavelength interval is also given.

  11. Efficient calculation of atomic rate coefficients in dense plasmas

    NASA Astrophysics Data System (ADS)

    Aslanyan, Valentin; Tallents, Greg J.

    2017-03-01

    Modelling electron statistics in a cold, dense plasma by the Fermi-Dirac distribution leads to complications in the calculations of atomic rate coefficients. The Pauli exclusion principle slows down the rate of collisions as electrons must find unoccupied quantum states and adds a further computational cost. Methods to calculate these coefficients by direct numerical integration with a high degree of parallelism are presented. This degree of optimization allows the effects of degeneracy to be incorporated into a time-dependent collisional-radiative model. Example results from such a model are presented.

  12. Nonstationary Feller process with time-varying coefficients

    NASA Astrophysics Data System (ADS)

    Masoliver, Jaume

    2016-01-01

    We study the nonstationary Feller process with time varying coefficients. We obtain the exact probability distribution exemplified by its characteristic function and cumulants. In some particular cases we exactly invert the distribution and achieve the probability density function. We show that for sufficiently long times this density approaches a Γ distribution with time-varying shape and scale parameters. Not far from the origin the process obeys a power law with an exponent dependent of time, thereby concluding that accessibility to the origin is not static but dynamic. We finally discuss some possible applications of the process.

  13. Nonstationary Feller process with time-varying coefficients.

    PubMed

    Masoliver, Jaume

    2016-01-01

    We study the nonstationary Feller process with time varying coefficients. We obtain the exact probability distribution exemplified by its characteristic function and cumulants. In some particular cases we exactly invert the distribution and achieve the probability density function. We show that for sufficiently long times this density approaches a Γ distribution with time-varying shape and scale parameters. Not far from the origin the process obeys a power law with an exponent dependent of time, thereby concluding that accessibility to the origin is not static but dynamic. We finally discuss some possible applications of the process.

  14. Adsorption, Permeability, and Effective Stress in the Barnett Shale, Texas, USA

    NASA Astrophysics Data System (ADS)

    Vermylen, J. P.; Zoback, M. D.

    2010-12-01

    We have been carrying out adsorption and permeability experiments on Barnett shale core samples. For our adsorption work, we seek to understand how rock properties control gas adsorption and also to investigate the potential for carbon dioxide sequestration and enhanced recovery in gas shale rocks. Adsorption experiments have been conducted on crushed, dried Barnett samples using conventional Boyle’s law methods. Langmuir-like adsorption curves have been measured for nitrogen, methane, and carbon dioxide. At 5 MPa (725 psi), N2 adsorption ranges between 0.3-0.5 cc/g (10-17 scf/ton), CH4 adsorption ranges between 0.7-1.1 cc/g (25-40 scf/ton), and CO2 adsorption ranges between 2.5-3.5 cc/g (90-125 scf/ton). These results are consistent with previous analyses of Barnett shale samples and Appalachian shale samples of similar composition. We observe about 3x adsorption of CO2 over CH4 in the Barnett Shale, however, further research is required to investigate the potential for enhanced production of methane with CO2 in these rocks. Our permeability experiments are focused on building effective stress laws for gas s