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Sample records for adsorption isotherm models

  1. A model free method for estimation of complicated adsorption isotherms in liquid chromatography.

    PubMed

    Forssén, Patrik; Fornstedt, Torgny

    2015-08-28

    Here we show that even extremely small variations in the adsorption isotherm can have a tremendous effect on the shape of the overloaded elution profiles and that the earlier in the adsorption isotherms the variation take place, the larger its impact on the shape of the elution profile. These variations are so small that they can be "hidden" by the discretization and in the general experimental noise when using traditional experimental methods, such as frontal analysis, to measure adsorption isotherms. But as the effects of these variations are more clearly visible in the elution profiles, the Inverse Method (IM) of adsorption isotherm estimation is an option. However, IM usually requires that one selects an adsorption isotherm model prior to the estimation process. Here we show that even complicated models might not be able to estimate the adsorption isotherms with multiple inflection points that small variations might give rise to. We therefore developed a modified IM that, instead of fixed adsorption isotherm models, uses monotone piecewise interpolation. We first validated the method with synthetic data and showed that it can be used to estimate an adsorption isotherm, which accurately predicts an extremely "strange" elution profile. For this case it was impossible to estimate the adsorption isotherm using IM with a fixed adsorption model. Finally, we will give an example of a real chromatographic system where adsorption isotherm with inflection points is estimated by the modified IM.

  2. A modified Langmuir-Freundlich isotherm model for simulating pH-dependent adsorption effects

    NASA Astrophysics Data System (ADS)

    Jeppu, Gautham P.; Clement, T. Prabhakar

    2012-03-01

    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.

  3. Heterogeneous three-site lattice model for adsorption of aromatics in ZSM-5 zeolites: Temperature dependence of adsorption isotherms

    SciTech Connect

    Narkiewicz-Michalek, J.; Szabelski, P.; Rudzinski, W.; Chiang, A.S.T.

    1999-08-31

    The three-site lattice model of collective localized adsorption of aromatics in ZSM-5 zeolites, presented in previous publications, is extended by taking into account the effects of energetic heterogeneity of the sites of the same type. The appropriate theoretical equations are derived and used for simultaneous description of the experimental adsorption isotherms and heats of adsorption of benzene and p-xylene in silicalite at 303 K. It is shown that taking into account this additional level of heterogeneity leads to a much better description of both the adsorption isotherms and the related heats of adsorption in these systems. The extended model also allows one to predict correctly the adsorption isotherms of benzene and p-xylene in silicalite at different temperatures using the parameters found at one temperature.

  4. Grand canonical Monte Carlo simulation of the adsorption isotherms of water molecules on model soot particles

    NASA Astrophysics Data System (ADS)

    Moulin, F.; Picaud, S.; Hoang, P. N. M.; Jedlovszky, P.

    2007-10-01

    The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. The soot particles are modeled by graphite-type layers arranged in an onionlike structure that contains randomly distributed hydrophilic sites, such as OH and COOH groups. The calculated water adsorption isotherm at 298K exhibits different characteristic shapes depending both on the type and the location of the hydrophilic sites and also on the size of the pores inside the soot particle. The different shapes of the adsorption isotherms result from different ways of water aggregation in or/and around the soot particle. The present results show the very weak influence of the OH sites on the water adsorption process when compared to the COOH sites. The results of these simulations can help in interpreting the experimental isotherms of water adsorbed on aircraft soot.

  5. Cadmium-109 Radioisotope Adsorption onto Polypyrrole Coated Sawdust of Dryobalanops aromatic: Kinetics and Adsorption Isotherms Modelling

    PubMed Central

    Olatunji, Michael Adekunle; Khandaker, Mayeen Uddin; Amin, Yusoff Mohd; Mahmud, Habibun Nabi Muhammad Ekramul

    2016-01-01

    A radiotracer study was conducted to investigate the removal characteristics of cadmium (109Cd) from aqueous solution by polypyrrole/ sawdust composite. Several factors such as solution pH, sorbent dosage, initial concentration, contact time, temperature and interfering metal ions were found to have influence on the adsorption process. The kinetics of adsorption was relatively fast, reaching equilibrium within 3 hours. A lowering of the solution pH reduced the removal efficiency from 99.3 to ~ 46.7% and an ambient temperature of 25°C was found to be optimum for maximum adsorption. The presence of sodium and potassium ions inhibited 109Cd removal from its aqueous solution. The experimental data for 109Cd adsorption showed a very good agreement with the Langmuir isotherm and a pseudo-first order kinetic model. The surface condition of the adsorbent before and after cadmium loading was investigated using BET, FESEM and FTIR. Considering the low cost of the precursor’s materials and the toxicity of 109Cd radioactive metal, polypyrrole synthesized on the sawdust of Dryobalanops aromatic could be used as an efficient adsorbent for the removal of 109Cd radioisotope from radionuclide-containing effluents. PMID:27706232

  6. A thermodynamically consistent explicit competitive adsorption isotherm model based on second-order single component behaviour.

    PubMed

    Ilić, Milica; Flockerzi, Dietrich; Seidel-Morgenstern, Andreas

    2010-04-01

    A competitive adsorption isotherm model is derived for binary mixtures of components characterized by single component isotherms which are second-order truncations of higher order equilibrium models suggested by multi-layer theory and statistical thermodynamics. The competitive isotherms are determined using the ideal adsorbed solution (IAS) theory which, in case of complex single component isotherms, does not generate explicit expressions to calculated equilibrium loadings and causes time consuming iterations in simulations of adsorption processes. The explicit model derived in this work is based on an analysis of the roots of a cubic polynomial resulting from the set of IAS equations. The suggested thermodynamically consistent and widely applicable competitive isotherm model can be recommended as a flexible tool for efficient simulations of fixed-bed adsorber dynamics.

  7. Study and numerical solution of a generalized mathematical model of isothermal adsorption

    SciTech Connect

    Komissarov, Yu.A.; Vetokhin, V.N.; Tsenev, V.A.; Gordeeva, E.L.

    1995-06-01

    A generalized mathematical model of isothermal adsorption that takes into account mass transfer on the surface of a particle, diffusion in micro- and macropores, and dispersion along the length of the apparatus is considered The parameters {lambda} and {var_phi}{sup 2} determine the dominating effect of any of the mass transfer mechanisms of the adsorption process. A numerical algorithm for solving the generalized adsorption model is suggested.

  8. Comparative adsorption isotherms and modeling of methylene blue onto activated carbons

    NASA Astrophysics Data System (ADS)

    Belhachemi, Meriem; Addoun, Fatima

    2011-12-01

    The adsorption of methylene blue (MB) on activated carbons prepared from date stones with different degree of activation has been investigated. Equilibrium adsorption data of MB was carried out at 298 K. Four isotherm models (Freundlich, Langmuir, Redlich-Peterson and Sips) were tested for modeling the adsorption isotherms by nonlinear method. The three-parameter equations (Redlich-Peterson and Sips) showed more applicability than the two-parameter equations (Freundlich and Langmuir), which can be explained by the fact that these have three adjustable parameters. The best fit was achieved with the Redlich-Peterson equation according to the high value of correlation coefficient. All the samples were capable of retaining the MB, with the best result being reached by the sample with higher burn-off. Date stones activated carbon showed high adsorption capacity of 460 mg/g, calculated from the Sips isotherm model.

  9. Enhanced fluoride adsorption by nano crystalline γ-alumina: adsorption kinetics, isotherm modeling and thermodynamic studies

    NASA Astrophysics Data System (ADS)

    Chinnakoti, Prathibha; Chunduri, Avinash L. A.; Vankayala, Ranganayakulu K.; Patnaik, Sandeep; Kamisetti, Venkataramaniah

    2016-06-01

    Nano materials in particular nano oxides with enhanced surface area and an excellent catalytic surface serve as potential adsorbents for defluoridation of water. In the present study nano γ-alumina was synthesized through a simple and low cost, surfactant assisted solution combustion method. As synthesized material was characterized by XRD and FESEM for its phase, size and morphological characteristics. Surface properties have been investigated by BET method. Nano γ-alumina was further used for a detailed adsorption study to remove fluoride from water. Batches of experiments were performed at various experimental conditions such as solution pH, adsorbent dose, initial fluoride concentration and contact time to test the defluoridation ability of γ-alumina. Fluoride Adsorption by nano sized γ-alumina was rapid and reached equilibrium within two hours. The adsorption worked well at pH 4.0, where ˜96 % of fluoride was found to be adsorbed on adsorbent. It was possible to reduce fluoride levels to as low as 0.3 mg/L (within the safe limit of WHO: ≤1.5 mg/L) from an initial fluoride levels of 10 mg/L. This could be achieved using a very small quantity, 1 g/L of γ-alumina at pH 4 within 1 h of contact time. Defluoridation capacity of nano γ-alumina was further investigated by fitting the equilibrium data to various isotherm as well as kinetic models. The present study revealed that γ-alumina could be an efficient adsorbent for treating fluoride contaminated water.

  10. A New Approach in Regression Analysis for Modeling Adsorption Isotherms

    PubMed Central

    Onjia, Antonije E.

    2014-01-01

    Numerous regression approaches to isotherm parameters estimation appear in the literature. The real insight into the proper modeling pattern can be achieved only by testing methods on a very big number of cases. Experimentally, it cannot be done in a reasonable time, so the Monte Carlo simulation method was applied. The objective of this paper is to introduce and compare numerical approaches that involve different levels of knowledge about the noise structure of the analytical method used for initial and equilibrium concentration determination. Six levels of homoscedastic noise and five types of heteroscedastic noise precision models were considered. Performance of the methods was statistically evaluated based on median percentage error and mean absolute relative error in parameter estimates. The present study showed a clear distinction between two cases. When equilibrium experiments are performed only once, for the homoscedastic case, the winning error function is ordinary least squares, while for the case of heteroscedastic noise the use of orthogonal distance regression or Margart's percent standard deviation is suggested. It was found that in case when experiments are repeated three times the simple method of weighted least squares performed as well as more complicated orthogonal distance regression method. PMID:24672394

  11. Adsorption of pharmaceuticals onto activated carbon fiber cloths - Modeling and extrapolation of adsorption isotherms at very low concentrations.

    PubMed

    Fallou, Hélène; Cimetière, Nicolas; Giraudet, Sylvain; Wolbert, Dominique; Le Cloirec, Pierre

    2016-01-15

    Activated carbon fiber cloths (ACFC) have shown promising results when applied to water treatment, especially for removing organic micropollutants such as pharmaceutical compounds. Nevertheless, further investigations are required, especially considering trace concentrations, which are found in current water treatment. Until now, most studies have been carried out at relatively high concentrations (mg L(-1)), since the experimental and analytical methodologies are more difficult and more expensive when dealing with lower concentrations (ng L(-1)). Therefore, the objective of this study was to validate an extrapolation procedure from high to low concentrations, for four compounds (Carbamazepine, Diclofenac, Caffeine and Acetaminophen). For this purpose, the reliability of the usual adsorption isotherm models, when extrapolated from high (mg L(-1)) to low concentrations (ng L(-1)), was assessed as well as the influence of numerous error functions. Some isotherm models (Freundlich, Toth) and error functions (RSS, ARE) show weaknesses to be used as an adsorption isotherms at low concentrations. However, from these results, the pairing of the Langmuir-Freundlich isotherm model with Marquardt's percent standard of deviation was evidenced as the best combination model, enabling the extrapolation of adsorption capacities by orders of magnitude. PMID:26606322

  12. Chromatography Models with Langmuir and Steric Mass Action Adsorption Isotherms are of Differential Index One

    NASA Astrophysics Data System (ADS)

    von Lieres, Eric

    2010-09-01

    Chromatography is commonly applied for the separation of bio-molecules in pharmaceutical industry, and chromatography models are increasingly applied for rational process analysis and optimization. A rapid equilibrium assumption is often applied for the adsorption equation, which results in a non-linear system of partial differential-algebraic equations (PDAEs). In this contribution a proof is given, that these PDAEs are of differential index one for the two most prominent isotherm models, Langmuir and steric mass action (SMA).

  13. Modeling Nonlinear Adsorption to Carbon with a Single Chemical Parameter: A Lognormal Langmuir Isotherm.

    PubMed

    Davis, Craig Warren; Di Toro, Dominic M

    2015-07-01

    Predictive models for linear sorption of solutes onto various media, e.g., soil organic carbon, are well-established; however, methods for predicting parameters for nonlinear isotherm models, e.g., Freundlich and Langmuir models, are not. Predicting nonlinear partition coefficients is complicated by the number of model parameters to fit n isotherms (e.g., Freundlich (2n) or Polanyi-Manes (3n)). The purpose of this paper is to present a nonlinear adsorption model with only one chemically specific parameter. To accomplish this, several simplifications to a log-normal Langmuir (LNL) isotherm model with 3n parameters were explored. A single sorbate-specific binding constant, the median Langmuir binding constant, and two global sorbent parameters; the total site density and the standard deviation of the Langmuir binding constant were employed. This single-solute specific (ss-LNL) model (2 + n parameters) was demonstrated to fit adsorption data as well as the 2n parameter Freundlich model. The LNL isotherm model is fit to four data sets composed of various chemicals sorbed to graphite, charcoal, and activated carbon. The RMS errors for the 3-, 2-, and 1-chemical specific parameter models were 0.066, 0.068, 0.069, and 0.113, respectively. The median logarithmic parameter standard errors for the four models were 1.070, 0.4537, 0.382, and 0.201 respectively. Further, the single-parameter model was the only model for which there were no standard errors of estimated parameters greater than a factor of 3 (0.50 log units). The surprising result is that very little decrease in RMSE occurs when two of the three parameters, σκ and qmax, are sorbate independent. However, the large standard errors present in the other models are significantly reduced. This remarkable simplification yields the single sorbate-specific parameter (ss-LNL) model. PMID:26035092

  14. Modeling Nonlinear Adsorption to Carbon with a Single Chemical Parameter: A Lognormal Langmuir Isotherm.

    PubMed

    Davis, Craig Warren; Di Toro, Dominic M

    2015-07-01

    Predictive models for linear sorption of solutes onto various media, e.g., soil organic carbon, are well-established; however, methods for predicting parameters for nonlinear isotherm models, e.g., Freundlich and Langmuir models, are not. Predicting nonlinear partition coefficients is complicated by the number of model parameters to fit n isotherms (e.g., Freundlich (2n) or Polanyi-Manes (3n)). The purpose of this paper is to present a nonlinear adsorption model with only one chemically specific parameter. To accomplish this, several simplifications to a log-normal Langmuir (LNL) isotherm model with 3n parameters were explored. A single sorbate-specific binding constant, the median Langmuir binding constant, and two global sorbent parameters; the total site density and the standard deviation of the Langmuir binding constant were employed. This single-solute specific (ss-LNL) model (2 + n parameters) was demonstrated to fit adsorption data as well as the 2n parameter Freundlich model. The LNL isotherm model is fit to four data sets composed of various chemicals sorbed to graphite, charcoal, and activated carbon. The RMS errors for the 3-, 2-, and 1-chemical specific parameter models were 0.066, 0.068, 0.069, and 0.113, respectively. The median logarithmic parameter standard errors for the four models were 1.070, 0.4537, 0.382, and 0.201 respectively. Further, the single-parameter model was the only model for which there were no standard errors of estimated parameters greater than a factor of 3 (0.50 log units). The surprising result is that very little decrease in RMSE occurs when two of the three parameters, σκ and qmax, are sorbate independent. However, the large standard errors present in the other models are significantly reduced. This remarkable simplification yields the single sorbate-specific parameter (ss-LNL) model.

  15. Modeling and CFD prediction for diffusion and adsorption within room with various adsorption isotherms.

    PubMed

    Murakami, S; Kato, S; Ito, K; Zhu, Q

    2003-01-01

    This paper presents physical models that are used for analyzing numerically the transportation of volatile organic compounds (VOCs) from building materials in a room. The models are based on fundamental physicochemical principles of their diffusion and adsorption/desorption (hereafter simply sorption) both in building materials and in room air. The performance of the proposed physical models is examined numerically in a test room with a technique supported by computational fluid dynamics (CFD). Two building materials are used in this study. One is a VOC emitting material for which the emission rate is mainly controlled by the internal diffusion of the material. The other is an adsorptive material that has no VOC source. It affects the room air concentration of VOCs with its sorption process. The floor is covered with an emission material made of polypropylene styrene-butadiene rubber (SBR). An adsorbent material made of coal-based activated carbon is spread over the sidewalls. The results of numerical prediction show that the physical models and their numerical simulations explain well the mechanism of the transportation of VOCs in a room.

  16. Adsorption isotherm of non-azeotropic solution onto porous adsorbents

    NASA Astrophysics Data System (ADS)

    Bono, A.; Ramlan, N. A.; Anisuzzaman, S. M.; Chu, C. M.; Farm, Y. Y.

    2016-06-01

    Adsorption isotherm is essential component in the understanding of the adsorption process. Several methods of the measurements, analysis and interpretation of adsorption from solution have been reported in the literature. Most of the measurements of adsorption isotherm from solution were involved the measurement of excess isotherm conducted at low region of sorbates concentration. Direct interpretation of excess adsorption isotherm as adsorption isotherm is always been practice. Therefore, in this work a study on the measurement of the adsorption isotherm from solution of non-azeotropic organic solvent mixture onto porous adsorbents for whole range of liquid concentration was conducted. The study included the measurement of excess adsorption isotherm using conventional technique. Theoretical analysis and interpretation of adsorption isotherm from the excess isotherm were conducted using Pseudo Ideal Adsorption, Gibbs Dividing Plane Model and Langmuir-Fruendlich binary isotherm model. For organic solvents, acetone and propanol were chosen as the adsorbates due to the non-azeotropic properties in the mixture. Activated carbon and silicalite were chosen as adsorbents due to the different in their porosity such as macro porous and micro porous structure. The result of the study has revealed that the adsorption isotherm of non-azeotropic mixture onto activated carbon and silicalite can be interpreted as monolayer type of adsorption.

  17. Predicting CH4 adsorption capacity of microporous carbon using N2 isotherm and a new analytical model

    USGS Publications Warehouse

    Sun, Jielun; Chen, S.; Rostam-Abadi, M.; Rood, M.J.

    1998-01-01

    A new analytical pore size distribution (PSD) model was developed to predict CH4 adsorption (storage) capacity of microporous adsorbent carbon. The model is based on a 3-D adsorption isotherm equation, derived from statistical mechanical principles. Least squares error minimization is used to solve the PSD without any pre-assumed distribution function. In comparison with several well-accepted analytical methods from the literature, this 3-D model offers relatively realistic PSD description for select reference materials, including activated carbon fibers. N2 and CH4 adsorption data were correlated using the 3-D model for commercial carbons BPL and AX-21. Predicted CH4 adsorption isotherms, based on N2 adsorption at 77 K, were in reasonable agreement with the experimental CH4 isotherms. Modeling results indicate that not all the pores contribute the same percentage Vm/Vs for CH4 storage due to different adsorbed CH4 densities. Pores near 8-9 A?? shows higher Vm/Vs on the equivalent volume basis than does larger pores.

  18. Kinetics and isothermal modeling of liquid phase adsorption of rhodamine B onto urea modified Raphia hookerie epicarp

    NASA Astrophysics Data System (ADS)

    Inyinbor, A. A.; Adekola, F. A.; Olatunji, G. A.

    2016-09-01

    Epicarp of Raphia hookerie, a bioresource material, was modified with urea (UMRH) to adsorb Rhodamine B (RhB) from aqueous solution. Adsorbent morphology and surface chemistry were established by Brunauer-Emmett-Teller (BET) surface area determination, Fourier transform infrared spectroscopic (FTIR) analysis, scanning electron microscopy (SEM), as well as the pH point of zero charge (pHpzc) determination. Prepared material was subsequently utilized for the uptake of Rhodamine B (RhB). Operational parameters, such as adsorbent dosage, concentration, time, and temperature, were investigated. Evidence of effective urea modification was confirmed by vivid absorption bands at 1670 and 1472 cm-1 corresponding to C=O and C-N stretching vibrations, respectively. Optimum adsorption was obtained at pH 3. Freundlich adsorption isotherm best fits the equilibrium adsorption data, while evidence of adsorbate-adsorbate interaction was revealed by Temkin isotherm model. The maximum monolayer adsorption capacity (q max) was 434.78 mg/g. Kinetics of the adsorption process was best described by the pseudo-second-order kinetics model. Desorption efficiency was less than or equal to 25 % for all the eluents, and it follows the order HCl > H2O > CH3COOH.

  19. How soil organic matter composition controls hexachlorobenzene-soil-interactions: adsorption isotherms and quantum chemical modeling.

    PubMed

    Ahmed, Ashour A; Kühn, Oliver; Aziz, Saadullah G; Hilal, Rifaat H; Leinweber, Peter

    2014-04-01

    Hazardous persistent organic pollutants (POPs) interact in soil with the soil organic matter (SOM) but this interaction is insufficiently understood at the molecular level. We investigated the adsorption of hexachlorobenzene (HCB) on soil samples with systematically modified SOM. These samples included the original soil, the soil modified by adding a hot water extract (HWE) fraction (soil+3 HWE and soil+6 HWE), and the pyrolyzed soil. The SOM contents increased in the order pyrolyzed soiladsorption. The pyrolyzed soil adsorbed more HCB than the other samples at low initial concentrations, but at higher concentrations the HCB adsorption became weaker than in the samples with HWE addition. This adsorption combined with the differences in the chemical composition between the soil samples suggested that alkylated aromatic, phenol, and lignin monomer compounds contributed most to the HCB adsorption. To obtain a molecular level understanding, a test set has been developed on the basis of elemental analysis which comprises 32 representative soil constituents. The calculated binding energy for HCB with each representative system shows that HCB binds to SOM stronger than to soil minerals. For SOM, HCB binds to alkylated aromatic, phenols, lignin monomers, and hydrophobic aliphatic compounds stronger than to polar aliphatic compounds confirming the above adsorption isotherms. Moreover, quantitative structure-activity relationship (QSAR) of the binding energy with independent physical properties of the test set systems for the first time indicated that the polarizability, the partial charge on the carbon atoms, and the molar volume are the most important properties controlling HCB-SOM interactions.

  20. Kinetic and isotherm modeling of Cd (II) adsorption by L-cysteine functionalized multi-walled carbon nanotubes as adsorbent.

    PubMed

    Taghavi, Mahmoud; Zazouli, Mohammad Ali; Yousefi, Zabihollah; Akbari-adergani, Behrouz

    2015-11-01

    In this study, multi-walled carbon nanotubes were functionalized by L-cysteine to show the kinetic and isotherm modeling of Cd (II) ions onto L-cysteine functionalized multi-walled carbon nanotubes. The adsorption behavior of Cd (II) ion was studied by varying parameters including dose of L-MWCNTs, contact time, and cadmium concentration. Equilibrium adsorption isotherms and kinetics were also investigated based on Cd (II) adsorption tests. The results showed that an increase in contact time and adsorbent dosage resulted in increase of the adsorption rate. The optimum condition of the Cd (II) removal process was found at pH=7.0, 15 mg/L L-MWCNTs dosage, 6 mg/L cadmium concentration, and contact time of 60 min. The removal percent was equal to 89.56 at optimum condition. Langmuir and Freundlich models were employed to analyze the experimental data. The data showed well fitting with the Langmuir model (R2=0.994) with q max of 43.47 mg/g. Analyzing the kinetic data by the pseudo-first-order and pseudo-second-order equations revealed that the adsorption of cadmium using L-MWSNTs following the pseudo-second-order kinetic model with correlation coefficients (R2) equals to 0.998, 0.992, and 0.998 for 3, 6, and 9 mg/L Cd (II) concentrations, respectively. The experimental data fitted very well with the pseudo-second-order. Overall, treatment of polluted solution to Cd (II) by adsorption process using L-MWCNT can be considered as an effective technology.

  1. Adsorption Isotherms and Surface Reaction Kinetics

    ERIC Educational Resources Information Center

    Lobo, L. S.; Bernardo, C. A.

    1974-01-01

    Explains an error that occurs in calculating the conditions for a maximum value of a rate expression for a bimolecular reaction. The rate expression is derived using the Langmuir adsorption isotherm to relate gas pressures and corresponding surface coverages. (GS)

  2. Experimental adsorption isotherms based on inverse gas chromatography.

    PubMed

    Kalogirou, E; Bassiotis, I; Artemiadi, Th; Margariti, S; Siokos, V; Roubani-Kalantzopoulou, F

    2002-09-01

    A new chromatographic perturbation method is used for studying the adsorption-desorption equilibrium in various gas-solid heterogeneous systems. It is the reversed-flow method giving accurate and precise values of many physicochemical constants including the basic and necessary adsorption isotherm values. For four inorganic oxides, namely, Cr2O3, Fe2O3, TiO2 and PbO, and two aromatic hydrocarbons (benzene, toluene) these adsorption isotherms have been determined through a non-linear model. PMID:12385379

  3. Moisture adsorption isotherms and glass transition temperature of pectin.

    PubMed

    Basu, Santanu; Shivhare, U S; Muley, S

    2013-06-01

    The moisture adsorption isotherms of low methoxyl pectin were determined at 30-70°C and water activity ranging from 0.11 to 0.94. The moisture adsorption isotherms revealed that the equilibrium moisture content increased with water activity. Increase in temperature, in general, resulted in decreased equilibrium moisture content. However in some cases, equilibrium moisture content values increased with temperature at higher water activities. Selected sorption models (GAB, Halsey, Henderson, Oswin, modified Oswin) were tested for describing the adsorption isotherms. Parameters of each sorption models were determined by nonlinear regression analysis. Oswin model gave the best fit for pectin sorption behaviour. Isosteric heat of sorption decreased with increase in moisture content and varied between 14.607 and 0.552 kJ/mol. Glass transition temperature decreased with increase in moisture content of pectin. PMID:24425957

  4. The Langmuir isotherm: a commonly applied but misleading approach for the analysis of protein adsorption behavior.

    PubMed

    Latour, Robert A

    2015-03-01

    The Langmuir adsorption isotherm provides one of the simplest and most direct methods to quantify an adsorption process. Because isotherm data from protein adsorption studies often appear to be fit well by the Langmuir isotherm model, estimates of protein binding affinity have often been made from its use despite that fact that none of the conditions required for a Langmuir adsorption process may be satisfied for this type of application. The physical events that cause protein adsorption isotherms to often provide a Langmuir-shaped isotherm can be explained as being due to changes in adsorption-induced spreading, reorientation, clustering, and aggregation of the protein on a surface as a function of solution concentration in contrast to being due to a dynamic equilibrium adsorption process, which is required for Langmuir adsorption. Unless the requirements of the Langmuir adsorption process can be confirmed, fitting of the Langmuir model to protein adsorption isotherm data to obtain thermodynamic properties, such as the equilibrium constant for adsorption and adsorption free energy, may provide erroneous values that have little to do with the actual protein adsorption process, and should be avoided. In this article, a detailed analysis of the Langmuir isotherm model is presented along with a quantitative analysis of the level of error that can arise in derived parameters when the Langmuir isotherm is inappropriately applied to characterize a protein adsorption process.

  5. Chromatographic and traditional albumin isotherms on cellulose: a model for wound protein adsorption on modified cotton

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Albumin is the most abundant protein found in healing wounds. Traditional and chromatogrpahic protein isotherms of albumin binding on modified cotton fibers are useful in understanding albumin binding to cellulose wound dressings. An important consideration in the design of cellulosic wound dressin...

  6. Isotherm study of reactive Blue 19 adsorption by an alum sludge

    NASA Astrophysics Data System (ADS)

    Khim, Ong Keat; Nor, Mohd Asri Md; Mohamad, Syuriya; Nasaruddin, Nas Aulia Ahmad; Jamari, Nor Laili-Azua; Yunus, Wan Md Zin Wan

    2015-05-01

    This study investigates the adsorption of Reactive Blue 19 using dewatered alum sludge. The dewatered alum sludge was a sludge produced from drinking water treatment plant. Batch adsorption experiments were performed to investigate the mechanism of the dye adsorption. The adsorption was rapid at its initial stage but the rate decreased as it approached equilibrium. The adsorption data were evaluated by Langmuir and Freundlich isotherm models but was best described by the Langmuir isotherm model as it gave the highest correlation.

  7. The study of non-linear kinetics and adsorption isotherm models for Acid Red 18 from aqueous solutions by magnetite nanoparticles and magnetite nanoparticles modified by sodium alginate.

    PubMed

    Berizi, Zohre; Hashemi, Seyed Yaser; Hadi, Mahdi; Azari, Ali; Mahvi, Amir Hosein

    2016-01-01

    Azo dyes are widely used in various industries. These substances produce toxic byproducts in aquatic environments in addition to their mutagenic and carcinogenic potential effects. In this study, the effect of magnetite nanoparticles and magnetite nanoparticles modified by sodium alginate in batch systems and nonlinear kinetic and adsorption isotherm models were investigated. Magnetite nanoparticles were synthesized by chemical co-precipitation method and then modified and used as adsorbent to adsorb Acid Red 18. After determining the optimum pH and adsorbent dose, non-equilibrium models for kinetic adsorption were tested with concentrations (25-100 mg/L) and at eight different periods of time (1-15 min) and the pseudo-first-order and pseudo-second-order non-linear models were used to describe the results. For adsorption isotherm, a contact time of 120 min was studied in different concentrations (25-100 mg/L) and the residual concentration of Acid Red 18 was obtained. The results are described by non-linear Langmuir, Freundlich and Dubinin-Radushkevich isotherm models. The optimum amounts of pH for magnetite nanoparticles and for modified ones were 3 and 5, respectively, the efficiencies were 0.75 and 0.2 g/L, respectively. According to the results sodium alginate has a high performance in adsorption of Acid Red 18. Adjusted correlation coefficients and chi-square test showed that Freundlich isotherm and then Langmuir isotherm can well describe the experimental results. In Freundlich, the value of (Kf) was 3.231 (L/g) for magnetite nanoparticles and 21.615 (L/g) for modified adsorbent. In Langmuir, the value of (qm) was 16.259 (mg/g) for magnetite nanoparticles and 73.464 (mg/g) for modified adsorbent. Comparing the Langmuir maximum calculated adsorption capacity indicated that modified adsorbent can adsorb the pollutants 6.5 times more than the other one.

  8. The study of non-linear kinetics and adsorption isotherm models for Acid Red 18 from aqueous solutions by magnetite nanoparticles and magnetite nanoparticles modified by sodium alginate.

    PubMed

    Berizi, Zohre; Hashemi, Seyed Yaser; Hadi, Mahdi; Azari, Ali; Mahvi, Amir Hosein

    2016-01-01

    Azo dyes are widely used in various industries. These substances produce toxic byproducts in aquatic environments in addition to their mutagenic and carcinogenic potential effects. In this study, the effect of magnetite nanoparticles and magnetite nanoparticles modified by sodium alginate in batch systems and nonlinear kinetic and adsorption isotherm models were investigated. Magnetite nanoparticles were synthesized by chemical co-precipitation method and then modified and used as adsorbent to adsorb Acid Red 18. After determining the optimum pH and adsorbent dose, non-equilibrium models for kinetic adsorption were tested with concentrations (25-100 mg/L) and at eight different periods of time (1-15 min) and the pseudo-first-order and pseudo-second-order non-linear models were used to describe the results. For adsorption isotherm, a contact time of 120 min was studied in different concentrations (25-100 mg/L) and the residual concentration of Acid Red 18 was obtained. The results are described by non-linear Langmuir, Freundlich and Dubinin-Radushkevich isotherm models. The optimum amounts of pH for magnetite nanoparticles and for modified ones were 3 and 5, respectively, the efficiencies were 0.75 and 0.2 g/L, respectively. According to the results sodium alginate has a high performance in adsorption of Acid Red 18. Adjusted correlation coefficients and chi-square test showed that Freundlich isotherm and then Langmuir isotherm can well describe the experimental results. In Freundlich, the value of (Kf) was 3.231 (L/g) for magnetite nanoparticles and 21.615 (L/g) for modified adsorbent. In Langmuir, the value of (qm) was 16.259 (mg/g) for magnetite nanoparticles and 73.464 (mg/g) for modified adsorbent. Comparing the Langmuir maximum calculated adsorption capacity indicated that modified adsorbent can adsorb the pollutants 6.5 times more than the other one. PMID:27642843

  9. Heavy Metal Adsorption onto Kappaphycus sp. from Aqueous Solutions: The Use of Error Functions for Validation of Isotherm and Kinetics Models

    PubMed Central

    Rahman, Md. Sayedur; Sathasivam, Kathiresan V.

    2015-01-01

    Biosorption process is a promising technology for the removal of heavy metals from industrial wastes and effluents using low-cost and effective biosorbents. In the present study, adsorption of Pb2+, Cu2+, Fe2+, and Zn2+ onto dried biomass of red seaweed Kappaphycus sp. was investigated as a function of pH, contact time, initial metal ion concentration, and temperature. The experimental data were evaluated by four isotherm models (Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich) and four kinetic models (pseudo-first-order, pseudo-second-order, Elovich, and intraparticle diffusion models). The adsorption process was feasible, spontaneous, and endothermic in nature. Functional groups in the biomass involved in metal adsorption process were revealed as carboxylic and sulfonic acids and sulfonate by Fourier transform infrared analysis. A total of nine error functions were applied to validate the models. We strongly suggest the analysis of error functions for validating adsorption isotherm and kinetic models using linear methods. The present work shows that the red seaweed Kappaphycus sp. can be used as a potentially low-cost biosorbent for the removal of heavy metal ions from aqueous solutions. Further study is warranted to evaluate its feasibility for the removal of heavy metals from the real environment. PMID:26295032

  10. The Calculation of Adsorption Isotherms from Chromatographic Peak Shapes

    ERIC Educational Resources Information Center

    Neumann, M. G.

    1976-01-01

    Discusses the relationship between adsorption isotherms and elution peak shapes in gas chromatography, and describes a laboratory experiment which involves the adsorption of hexane, cyclohexane, and benzene on alumina at different temperatures. (MLH)

  11. Adsorption isotherm special study. Final report

    SciTech Connect

    1993-05-01

    The study was designed to identify methods to determine adsorption applicable to Uranium Mill Tailings Remedial Action (UMTRA) Project sites, and to determine how changes in aquifer conditions affect metal adsorption, resulting retardation factors, and estimated contaminant migration rates. EPA and ASTM procedures were used to estimate sediment sorption of U, As, and Mo under varying groundwater geochemical conditions. Aquifer matrix materials from three distinct locations at the DOE UMTRA Project site in Rifle, CO, were used as the adsorbents under different pH conditions; these conditions stimulated geochemical environments under the tailings, near the tailings, and downgradient from the tailings. Grain size, total surface area, bulk and clay mineralogy, and petrography of the sediments were characterized. U and Mo yielded linear isotherms, while As had nonlinear ones. U and Mo were adsorbed strongly on sediments acidified to levels similar to tailings leachate. Changes in pH had much less effect on As adsorption. Mo was adsorbed very little at pH 7-7.3, U was weakly sorbed, and As was moderately sorbed. Velocities were estimated for metal transport at different pHs. Results show that the aquifer materials must be characterized to estimate metal transport velocities in aquifers and to develop groundwater restoration strategies for the UMTRA project.

  12. The special features of protein adsorption isotherms on silica adsorbents

    NASA Astrophysics Data System (ADS)

    Chukhrai, E. S.; Atyaksheva, L. F.; Pilipenko, O. S.

    2011-05-01

    The adsorption isotherms of hemoglobin, peroxidase, and β-galactosidase on silochrome and mesoporous and biporous silicas were comparatively studied. Adsorption developed in two stages, including fast "reversible" protein adsorption (equilibrium was reached in t ≤ 1-2 h) and a "slow stage" of irreversible binding in t ≫ 24 h (multipoint adsorption). The corresponding equilibrium constants were determined. The mechanism of unlimited linear association of peroxidase in the adsorption layer on the surface of silochrome was established.

  13. A comparative examination of the adsorption mechanism of an anionic textile dye (RBY 3GL) onto the powdered activated carbon (PAC) using various the isotherm models and kinetics equations with linear and non-linear methods

    NASA Astrophysics Data System (ADS)

    Açıkyıldız, Metin; Gürses, Ahmet; Güneş, Kübra; Yalvaç, Duygu

    2015-11-01

    The present study was designed to compare the linear and non-linear methods used to check the compliance of the experimental data corresponding to the isotherm models (Langmuir, Freundlich, and Redlich-Peterson) and kinetics equations (pseudo-first order and pseudo-second order). In this context, adsorption experiments were carried out to remove an anionic dye, Remazol Brillant Yellow 3GL (RBY), from its aqueous solutions using a commercial activated carbon as a sorbent. The effects of contact time, initial RBY concentration, and temperature onto adsorbed amount were investigated. The amount of dye adsorbed increased with increased adsorption time and the adsorption equilibrium was attained after 240 min. The amount of dye adsorbed enhanced with increased temperature, suggesting that the adsorption process is endothermic. The experimental data was analyzed using the Langmuir, Freundlich, and Redlich-Peterson isotherm equations in order to predict adsorption isotherm. It was determined that the isotherm data were fitted to the Langmuir and Redlich-Peterson isotherms. The adsorption process was also found to follow a pseudo second-order kinetic model. According to the kinetic and isotherm data, it was found that the determination coefficients obtained from linear method were higher than those obtained from non-linear method.

  14. Can carbon surface oxidation shift the pore size distribution curve calculated from Ar, N2 and CO2 adsorption isotherms? Simulation results for a realistic carbon model

    NASA Astrophysics Data System (ADS)

    Furmaniak, Sylwester; Terzyk, Artur P.; Gauden, Piotr A.; Harris, Peter J. F.; Kowalczyk, Piotr

    2009-08-01

    Using the virtual porous carbon model proposed by Harris et al, we study the effect of carbon surface oxidation on the pore size distribution (PSD) curve determined from simulated Ar, N2 and CO2 isotherms. It is assumed that surface oxidation is not destructive for the carbon skeleton, and that all pores are accessible for studied molecules (i.e., only the effect of the change of surface chemical composition is studied). The results obtained show two important things, i.e., oxidation of the carbon surface very slightly changes the absolute porosity (calculated from the geometric method of Bhattacharya and Gubbins (BG)); however, PSD curves calculated from simulated isotherms are to a greater or lesser extent affected by the presence of surface oxides. The most reliable results are obtained from Ar adsorption data. Not only is adsorption of this adsorbate practically independent from the presence of surface oxides, but, more importantly, for this molecule one can apply the slit-like model of pores as the first approach to recover the average pore diameter of a real carbon structure. For nitrogen, the effect of carbon surface chemical composition is observed due to the quadrupole moment of this molecule, and this effect shifts the PSD curves compared to Ar. The largest differences are seen for CO2, and it is clearly demonstrated that the PSD curves obtained from adsorption isotherms of this molecule contain artificial peaks and the average pore diameter is strongly influenced by the presence of electrostatic adsorbate-adsorbate as well as adsorbate-adsorbent interactions.

  15. Can carbon surface oxidation shift the pore size distribution curve calculated from Ar, N(2) and CO(2) adsorption isotherms? Simulation results for a realistic carbon model.

    PubMed

    Furmaniak, Sylwester; Terzyk, Artur P; Gauden, Piotr A; Harris, Peter J F; Kowalczyk, Piotr

    2009-08-01

    Using the virtual porous carbon model proposed by Harris et al, we study the effect of carbon surface oxidation on the pore size distribution (PSD) curve determined from simulated Ar, N(2) and CO(2) isotherms. It is assumed that surface oxidation is not destructive for the carbon skeleton, and that all pores are accessible for studied molecules (i.e., only the effect of the change of surface chemical composition is studied). The results obtained show two important things, i.e., oxidation of the carbon surface very slightly changes the absolute porosity (calculated from the geometric method of Bhattacharya and Gubbins (BG)); however, PSD curves calculated from simulated isotherms are to a greater or lesser extent affected by the presence of surface oxides. The most reliable results are obtained from Ar adsorption data. Not only is adsorption of this adsorbate practically independent from the presence of surface oxides, but, more importantly, for this molecule one can apply the slit-like model of pores as the first approach to recover the average pore diameter of a real carbon structure. For nitrogen, the effect of carbon surface chemical composition is observed due to the quadrupole moment of this molecule, and this effect shifts the PSD curves compared to Ar. The largest differences are seen for CO(2), and it is clearly demonstrated that the PSD curves obtained from adsorption isotherms of this molecule contain artificial peaks and the average pore diameter is strongly influenced by the presence of electrostatic adsorbate-adsorbate as well as adsorbate-adsorbent interactions. PMID:21828590

  16. The Effect of Pore Connectivity on Water Adsorption Isotherms in Non-activated Graphitic Nanopores

    SciTech Connect

    StrioloDr., A; Gubbins, Dr. K. E.; Chialvo, Ariel A; Cummings, Peter T

    2005-01-01

    The adsorption of water in graphitic carbons is usually simulated via a weighted average of the adsorption isotherms simulated in carbon-slit pore of different widths. By following this procedure, details about pore morphology and pore connectivity may be overlooked. Towards a better match between virtual and real experiments, we present simulated adsorption isotherms for SPC/E model water in porous carbons composed by interconnected carbon-slit pores. The pores are separated from each other by one graphene layer. Imperfections (lack of carbon atoms) in the graphene layers result in interconnections between pores. The grand canonical Monte Carlo algorithm is used here to simulate water adsorption. Our results show that while the qualitative features obtained in the simulation of independent slit-shaped pores are reproduced when interconnected pores are considered, the adsorption isotherms rise more gradually and the adsorption/desorption hysteresis loops are narrower in the latter case.

  17. Derivation of the Freundlich Adsorption Isotherm from Kinetics

    ERIC Educational Resources Information Center

    Skopp, Joseph

    2009-01-01

    The Freundlich adsorption isotherm is a useful description of adsorption phenomena. It is frequently presented as an empirical equation with little theoretical basis. In fact, a variety of derivations exist. Here a new derivation is presented using the concepts of fractal reaction kinetics. This derivation provides an alternative basis for…

  18. Isotherms for Water Adsorption on Molecular Sieve 3A: Influence of Cation Composition

    SciTech Connect

    Lin, Ronghong; Ladshaw, Austin; Nan, Yue; Liu, Jiuxu; Yiacoumi, Sotira; Tsouris, Costas; DePaoli, David W.; Tavlarides, Lawrence L.

    2015-06-16

    This study is part of our continuing efforts to address engineering issues related to the removal of tritiated water from off-gases produced in used nuclear fuel reprocessing facilities. In the current study, adsorption equilibrium of water on molecular sieve 3A beads was investigated. Adsorption isotherms for water on the UOP molecular sieve 3A were measured by a continuous-flow adsorption system at 298, 313, 333, and 353 K. Experimental data collected were analyzed by the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm model. The K+/Na+ molar ratio of this particular type of molecular sieve 3A was ~4:6. Our results showed that the GSTA isotherm model worked very well to describe the equilibrium behavior of water adsorption on molecular sieve 3A. The optimum number of parameters for the current experimental data was determined to be a set of four equilibrium parameters. This result suggests that the adsorbent crystals contain four energetically distinct adsorption sites. In addition, it was found that water adsorption on molecular sieve 3A follows a three-stage adsorption process. This three-stage adsorption process confirmed different water adsorption sites in molecular sieve crystals. In addition, the second adsorption stage is significantly affected by the K+/Na+ molar ratio. In this stage, the equilibrium adsorption capacity at a given water vapor pressure increases as the K+/Na+ molar ratio increases.

  19. Isotherms for Water Adsorption on Molecular Sieve 3A: Influence of Cation Composition

    DOE PAGES

    Lin, Ronghong; Ladshaw, Austin; Nan, Yue; Liu, Jiuxu; Yiacoumi, Sotira; Tsouris, Costas; DePaoli, David W.; Tavlarides, Lawrence L.

    2015-06-16

    This study is part of our continuing efforts to address engineering issues related to the removal of tritiated water from off-gases produced in used nuclear fuel reprocessing facilities. In the current study, adsorption equilibrium of water on molecular sieve 3A beads was investigated. Adsorption isotherms for water on the UOP molecular sieve 3A were measured by a continuous-flow adsorption system at 298, 313, 333, and 353 K. Experimental data collected were analyzed by the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm model. The K+/Na+ molar ratio of this particular type of molecular sieve 3A was ~4:6. Our results showed that themore » GSTA isotherm model worked very well to describe the equilibrium behavior of water adsorption on molecular sieve 3A. The optimum number of parameters for the current experimental data was determined to be a set of four equilibrium parameters. This result suggests that the adsorbent crystals contain four energetically distinct adsorption sites. In addition, it was found that water adsorption on molecular sieve 3A follows a three-stage adsorption process. This three-stage adsorption process confirmed different water adsorption sites in molecular sieve crystals. In addition, the second adsorption stage is significantly affected by the K+/Na+ molar ratio. In this stage, the equilibrium adsorption capacity at a given water vapor pressure increases as the K+/Na+ molar ratio increases.« less

  20. Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylinderical Nanopores

    SciTech Connect

    StrioloDr., A; Naicker, P. K.; Chialvo, Ariel A; Cummings, Peter T; Gubbins, Dr. K. E.

    2005-01-01

    Grand canonical Monte Carlo simulations are performed to study the adsorption of water in single-walled carbon nanotubes (SWCNs). At room temperature the resulting adsorption isotherms in (10:10) and wider SWCNs are characterized by negligible amount of water uptake at low pressures, sudden and complete pore filling once a threshold pressure is reached, and wide adsorption/desorption hysteresis loops. The width of these loops decreases as pore diameter narrows. Adsorption/desorption hysteresis loops are not observed for water adsorption in (6:6) SWCNs. When the nanotubes are doped with small amounts of oxygenated sites it is possible to obtain adsorption isotherms in which the water uptake increases gradually as the pressure increases. Simulated X-ray diffraction patterns for confined water are also reported.

  1. Predicting the adsorption capacity and isotherm curvature of organic compounds onto activated carbons in natural waters.

    PubMed

    Hung, H W; Lin, T F

    2006-03-01

    A simple approach to predict the adsorption capacity and isotherm curvature of organic compounds onto activated carbon in natural water was investigated. A combination of the well-known equivalent background compound (EBC), and the simplified competitive adsorption model (SCAM) was employed to delineate the equilibrium capacity. This SCAM-EBC approach may reduce the numerical and experimental effort to obtain the parameters required to predict the adsorption capacity for a specific adsorption system. Several sets of experimental data, including weakly adsorbing (MTBE), strongly adsorbing compounds (TCP, atrazine, and chloroform), and two taste and odor causing compounds (MIB and geosmin) onto different activated carbons in three natural waters and a synthetic groundwater, were tested to verify the SCAM-EBC approach. Based on the approach, a parameter, called relative adsorptivity, describing the adsorption preference of the adsorbent between EBC and the target compound was employed to simulate the isotherm curvature in natural water. The relative adsorptivity of the SCAM-EBC approach is constant and can be directly obtained from the SCAM-EBC parameters in a specific adsorption system. The potential and extent of isotherm curvature can be simulated by only changing the parameter of relative adsorptivity. The marked isotherm curvature was found while the relative adsorptivity is larger than 2.0 to 4.0 for all the systems tested.

  2. 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.

  3. Determination of gas phase adsorption isotherms--a simple constant volume method.

    PubMed

    Kim, Daekeun; Cai, Zhangli; Sorial, George A

    2006-08-01

    Single and ternary solute gas phase adsorption isotherms were conducted in this study to evaluate the effectiveness of a simple constant volume method, which was utilized by using Tedlar gas sampling bags as a constant volume batch reactor. For this purpose, gas phase adsorption of toluene, methyl ethyl ketone (MEK), and methyl isobutyl ketone (MIBK) on two types of activated carbons, BPL-bituminous base and OVC--coconut base, were investigated. For the single solute adsorption, the experimental adsorption data were found to be well correlated with Freundlich and Myers adsorption equations. The pore size distribution of adsorbents was found to affect their adsorption capacities; its effect was dependant on the solute concentration. The ternary adsorption experimental isotherms were accurately predicted by using the well-known model, i.e., ideal adsorbed solution theory (IAST).

  4. Predicting heavy metals' adsorption edges and adsorption isotherms on MnO2 with the parameters determined from Langmuir kinetics.

    PubMed

    Hu, Qinghai; Xiao, Zhongjin; Xiong, Xinmei; Zhou, Gongming; Guan, Xiaohong

    2015-01-01

    Although surface complexation models have been widely used to describe the adsorption of heavy metals, few studies have verified the feasibility of modeling the adsorption kinetics, edge, and isotherm data with one pH-independent parameter. A close inspection of the derivation process of Langmuir isotherm revealed that the equilibrium constant derived from the Langmuir kinetic model, KS-kinetic, is theoretically equivalent to the adsorption constant in Langmuir isotherm, KS-Langmuir. The modified Langmuir kinetic model (MLK model) and modified Langmuir isotherm model (MLI model) incorporating pH factor were developed. The MLK model was employed to simulate the adsorption kinetics of Cu(II), Co(II), Cd(II), Zn(II) and Ni(II) on MnO2 at pH3.2 or 3.3 to get the values of KS-kinetic. The adsorption edges of heavy metals could be modeled with the modified metal partitioning model (MMP model), and the values of KS-Langmuir were obtained. The values of KS-kinetic and KS-Langmuir are very close to each other, validating that the constants obtained by these two methods are basically the same. The MMP model with KS-kinetic constants could predict the adsorption edges of heavy metals on MnO2 very well at different adsorbent/adsorbate concentrations. Moreover, the adsorption isotherms of heavy metals on MnO2 at various pH levels could be predicted reasonably well by the MLI model with the KS-kinetic constants.

  5. Adsorption kinetics and isotherms of pesticides onto activated carbon-cloth.

    PubMed

    Ayranci, Erol; Hoda, Numan

    2005-09-01

    Adsorption of pesticides ametryn, aldicarb, dinoseb and diuron from aqueous solution onto high specific area activated carbon-cloth was studied. Kinetics of adsorption was followed by in situ UV-spectroscopy and the data were treated according to various rate models. The extent of adsorption was determined at the end of 125 min adsorption period. Rate constants and the extent of adsorption for the four pesticides were found to follow the order: dinoseb > ametryn > diuron > aldicarb. Adsorption isotherms were derived at 25 degrees C on the basis of batch analysis. Isotherm data were treated according to Langmuir and Freundlich models. The fits of experimental data to these equations were examined. The types of interactions between the surface and pesticide molecules were discussed. PMID:16083766

  6. Adsorption Isotherm studies of Methyl Bromide adsorbed on Magnesium Oxide

    NASA Astrophysics Data System (ADS)

    Burns, Teresa; Sprung, Michael

    2005-03-01

    Understanding the interaction of polar molecules with ionic surfaces is technologically very important. Using high precision, volumetric adsorption isotherms the layering properties of methyl bromide on the MgO(100) surface were examined between 164 K and 179 K. Methyl bromide (Triple point = 179.49K) is found to exhibit two layering transitions within this temperature interval. Thermodynamic quantities derived from this study including the layering transition temperatures, the 2D compressibility, layer enthalpy and entropy of adsorption, and the isosteric enthalpy of adsorption will be presented. Comparisons with the adsorption properties of methyl chloride and methyl iodide will also be included.

  7. Isotherm and kinetics study of malachite green adsorption onto copper nanowires loaded on activated carbon: artificial neural network modeling and genetic algorithm optimization.

    PubMed

    Ghaedi, M; Shojaeipour, E; Ghaedi, A M; Sahraei, Reza

    2015-05-01

    In this study, copper nanowires loaded on activated carbon (Cu-NWs-AC) was used as novel efficient adsorbent for the removal of malachite green (MG) from aqueous solution. This new material was synthesized through simple protocol and its surface properties such as surface area, pore volume and functional groups were characterized with different techniques such XRD, BET and FESEM analysis. The relation between removal percentages with variables such as solution pH, adsorbent dosage (0.005, 0.01, 0.015, 0.02 and 0.1g), contact time (1-40min) and initial MG concentration (5, 10, 20, 70 and 100mg/L) was investigated and optimized. A three-layer artificial neural network (ANN) model was utilized to predict the malachite green dye removal (%) by Cu-NWs-AC following conduction of 248 experiments. When the training of the ANN was performed, the parameters of ANN model were as follows: linear transfer function (purelin) at output layer, Levenberg-Marquardt algorithm (LMA), and a tangent sigmoid transfer function (tansig) at the hidden layer with 11 neurons. The minimum mean squared error (MSE) of 0.0017 and coefficient of determination (R(2)) of 0.9658 were found for prediction and modeling of dye removal using testing data set. A good agreement between experimental data and predicted data using the ANN model was obtained. Fitting the experimental data on previously optimized condition confirm the suitability of Langmuir isotherm models for their explanation with maximum adsorption capacity of 434.8mg/g at 25°C. Kinetic studies at various adsorbent mass and initial MG concentration show that the MG maximum removal percentage was achieved within 20min. The adsorption of MG follows the pseudo-second-order with a combination of intraparticle diffusion model. PMID:25699703

  8. Isotherm and kinetics study of malachite green adsorption onto copper nanowires loaded on activated carbon: artificial neural network modeling and genetic algorithm optimization.

    PubMed

    Ghaedi, M; Shojaeipour, E; Ghaedi, A M; Sahraei, Reza

    2015-05-01

    In this study, copper nanowires loaded on activated carbon (Cu-NWs-AC) was used as novel efficient adsorbent for the removal of malachite green (MG) from aqueous solution. This new material was synthesized through simple protocol and its surface properties such as surface area, pore volume and functional groups were characterized with different techniques such XRD, BET and FESEM analysis. The relation between removal percentages with variables such as solution pH, adsorbent dosage (0.005, 0.01, 0.015, 0.02 and 0.1g), contact time (1-40min) and initial MG concentration (5, 10, 20, 70 and 100mg/L) was investigated and optimized. A three-layer artificial neural network (ANN) model was utilized to predict the malachite green dye removal (%) by Cu-NWs-AC following conduction of 248 experiments. When the training of the ANN was performed, the parameters of ANN model were as follows: linear transfer function (purelin) at output layer, Levenberg-Marquardt algorithm (LMA), and a tangent sigmoid transfer function (tansig) at the hidden layer with 11 neurons. The minimum mean squared error (MSE) of 0.0017 and coefficient of determination (R(2)) of 0.9658 were found for prediction and modeling of dye removal using testing data set. A good agreement between experimental data and predicted data using the ANN model was obtained. Fitting the experimental data on previously optimized condition confirm the suitability of Langmuir isotherm models for their explanation with maximum adsorption capacity of 434.8mg/g at 25°C. Kinetic studies at various adsorbent mass and initial MG concentration show that the MG maximum removal percentage was achieved within 20min. The adsorption of MG follows the pseudo-second-order with a combination of intraparticle diffusion model.

  9. Isotherm and kinetics study of malachite green adsorption onto copper nanowires loaded on activated carbon: Artificial neural network modeling and genetic algorithm optimization

    NASA Astrophysics Data System (ADS)

    Ghaedi, M.; Shojaeipour, E.; Ghaedi, A. M.; Sahraei, Reza

    2015-05-01

    In this study, copper nanowires loaded on activated carbon (Cu-NWs-AC) was used as novel efficient adsorbent for the removal of malachite green (MG) from aqueous solution. This new material was synthesized through simple protocol and its surface properties such as surface area, pore volume and functional groups were characterized with different techniques such XRD, BET and FESEM analysis. The relation between removal percentages with variables such as solution pH, adsorbent dosage (0.005, 0.01, 0.015, 0.02 and 0.1 g), contact time (1-40 min) and initial MG concentration (5, 10, 20, 70 and 100 mg/L) was investigated and optimized. A three-layer artificial neural network (ANN) model was utilized to predict the malachite green dye removal (%) by Cu-NWs-AC following conduction of 248 experiments. When the training of the ANN was performed, the parameters of ANN model were as follows: linear transfer function (purelin) at output layer, Levenberg-Marquardt algorithm (LMA), and a tangent sigmoid transfer function (tansig) at the hidden layer with 11 neurons. The minimum mean squared error (MSE) of 0.0017 and coefficient of determination (R2) of 0.9658 were found for prediction and modeling of dye removal using testing data set. A good agreement between experimental data and predicted data using the ANN model was obtained. Fitting the experimental data on previously optimized condition confirm the suitability of Langmuir isotherm models for their explanation with maximum adsorption capacity of 434.8 mg/g at 25 °C. Kinetic studies at various adsorbent mass and initial MG concentration show that the MG maximum removal percentage was achieved within 20 min. The adsorption of MG follows the pseudo-second-order with a combination of intraparticle diffusion model.

  10. Characterization of nitrogen adsorption isotherms of thermally-treated organoclays using multifractal analysis

    NASA Astrophysics Data System (ADS)

    Lado, Marcos; Borisover, Mikhail; Paz-Gonzalez, Antonio

    2013-04-01

    Nitrogen adsorption isotherms of soils have been reported to exhibit multifractal behavior. In the present work, multifractal analysis is used to characterize changes in N2 adsorption isotherms of organoclays prepared with different cations and exposed to various thermal treatments. Wyoming bentonite was exchanged with benzyltrimethylammonium (BTMA-clay), tetraethylammonium (TEA-clay), and hexadecyltrimethylammonium exchanged at 41 and 90% of the cation exchange capacity of the clay (HDTMA41- and HDTMA90-clay). The resulting organoclays were exposed to temperatures ranging from 25 to 420°C during two hours, freeze-dried, and N2 adsorption isotherms were measured at 77°K. The obtained isotherms showed multifractal behavior, and parameters derived from Rényi and singularity spectra varied with changes in the organic cation and the treatment temperature. The type of cation was the dominant factor responsible for changes in spectra, and significant interactions were observed between type of cation and temperature for several parameters. Significant correlations were found between organic carbon content and multifractal parameters, indicating a relation between changes in N2 sorption sites and thermal transformations of the organic cations. Significant correlations were also found between some multifractal parameters and the heterogeneity exponent of a Freundlich model fitted to nitrobenzene isotherms measured in the organoclays, suggesting that multifractal analysis of N2 adsorption isotherms could be useful to analyze the heterogeneity of sorption sites when sorption determinations yield a limited amount of data.

  11. Kinetic Interpretation of Water Vapor Adsorption-Desorption Behavior of a Desiccant Rotor Showing S-shaped Adsorption Isotherm

    NASA Astrophysics Data System (ADS)

    Okamoto, Kumiko; Oshima, Kazunori; Takewaki, Takahiko; Kodama, Akio

    Adsorption / desorption behavior of water vapor in a desiccant rotor containing an iron aluminophosphate type zeolite FAM-Z01 (Functional Adsorbent Material Zeolite 01) was experimentally investigated for humidity swing. This rotor exhibited an S-shaped adsorption isotherm with its temperature dependence. Humidity swing, using a small piece of the rotor, could be usefully applied to interpret adsorption / desorption mechanisms by observing their rates. The most significant finding was that the adsorption / desorption rates in humidity swing could be described by the amount of adsorption, temperature and amplitude of the humidity swing, not by cycle time. Also, using the liner driving force (LDF) model, the overall mass transfer coefficient changed with the elapse of time or with the amount of adsorbed water. This implied that the LDF model, considering constant value of the overall mass transfer coefficient, was probably unable to explain the water adsorption / desorption behavior of FAM-Z01 desiccant rotor.

  12. Electrochemically enhanced adsorption of nonylphenol on carbon nanotubes: Kinetics and isotherms study.

    PubMed

    Li, Xiaona; Chen, Shuo; Li, Liying; Quan, Xie; Zhao, Huimin

    2014-02-01

    Removal of nonylphenol (NP) from aqueous solution has attracted widely attention due to its aquatic toxicity and potential to disrupt the endocrine system. In an effort to develop the effective and environment-friendly treatment method for NP, adsorption of 4-n-nonylphenol (4-NP) on multi-walled carbon nanotubes (MWCNTs) under electrochemical assistance was studied. The adsorption kinetics and isotherms were investigated at different polarization potentials and compared with those of open circuit (OC) and powder MWCNTs adsorption. The adsorption kinetics was simulated by the model including pseudo-first-order model, pseudo-second-order model and intraparticle diffusion model. The isotherm was simulated with Langmuir model and Freudlich model, respectively. Experimental results indicated that 4-NP is able to be efficiently removed at a potential of -0.6V. Comparing with that of powder MWCNTs adsorption, the initial adsorption rate υ0 at -0.6V increased 7.9-fold according to pseudo-second-order model and the maximum adsorption capacity qm improved 1.7-fold according to Langmuir model. The improved adsorption effect at negative potential was ascribed to enhanced π-π electron-donor-acceptor (EDA) interaction between 4-NP and MWCNTs under electrochemical assistance.

  13. Adsorption kinetics and isotherm of anionic dyes onto organo-bentonite from single and multisolute systems.

    PubMed

    Shen, Dazhong; Fan, Jianxin; Zhou, Weizhi; Gao, Baoyu; Yue, Qinyan; Kang, Qi

    2009-12-15

    The performances of polydiallydimethylammonium modified bentonite (PDADMA-bentonite) as an adsorbent to remove anionic dyes, namely Acid Scarlet GR (AS-GR), Acid Turquoise Blue 2G (ATB-2G) and Indigo Carmine (IC), were investigated in single, binary and ternary dye systems. In adsorption from single dye solutions with initial concentration of 100 micromol/L, the dosage of PDADMA-bentonite needed to remove 95% dye was 0.42, 0.68 and 0.75 g/L for AS-GR, ATB-2G and IC, respectively. The adsorption isotherms of the three dyes obeyed the Langmuir isotherm model with the equilibrium constants of 0.372, 0.629 and 4.31 L/micromol, the saturation adsorption amount of 176.3, 149.2 and 228.7 micromol/g for ATB-2G, IC and AS-GR, respectively. In adsorption from mixed dye solutions, the isotherm of each individual dye followed an expanded Langmuir isotherm model and the relationship between the total amount of dyes adsorbed and the total equilibrium dye concentration was interpreted well by Langmuir isotherm model. In the region of insufficient dosage of PDADMA-bentonite, the dye with a larger affinity was preferentially removed by adsorption. Desorption was observed in the kinetic curve of the dye with lower affinity on PDADMA-bentonite surface by the competitive adsorption. The kinetics in single dye solution and the total adsorption of dyes in binary and ternary dye systems nicely followed pseudo-second-order kinetic model.

  14. Eriobotrya japonica seed biocomposite efficiency for copper adsorption: Isotherms, kinetics, thermodynamic and desorption studies.

    PubMed

    Mushtaq, Mehwish; Bhatti, Haq Nawaz; Iqbal, Munawar; Noreen, Saima

    2016-07-01

    Adsorption techniques are widely used to remove pollutants from wastewater; however, composites are gaining more importance due to their excellent adsorption properties. Bentonite composite with Eriobotrya japonica seed was prepared and used for the adsorption of copper (Cu) metal from aqueous media. The process variables such as pH, Cu(II) ions initial concentration, adsorbent dose, contact time and temperature were optimized for maximum Cu(II) adsorption. At pH 5, adsorbent dose 0.1 g, contact time 45 min, Cu(II) ions initial concentration 75 mg/L and temperature 45 °C, maximum Cu(II) adsorption was achieved. Desorption studies revealed that biocomposite is recyclable. Langmuir, Freundlich and Harkins-Jura isotherms as well as pseudo-first and pseudo-second-order kinetics models were applied to understand the adsorption mechanism. Thermodynamic parameters (ΔG(0), ΔH(0) and ΔS(0)) suggest that the adsorption process was spontaneous and endothermic in nature. The pseudo-second-order kinetic model and Langmuir isotherm fitted well to the adsorption data. Results showed that biocomposite was more efficient for Cu(II) adsorption in comparison to individuals native Eriobotrya japonica seed biomass and Na-bentonite.

  15. Eriobotrya japonica seed biocomposite efficiency for copper adsorption: Isotherms, kinetics, thermodynamic and desorption studies.

    PubMed

    Mushtaq, Mehwish; Bhatti, Haq Nawaz; Iqbal, Munawar; Noreen, Saima

    2016-07-01

    Adsorption techniques are widely used to remove pollutants from wastewater; however, composites are gaining more importance due to their excellent adsorption properties. Bentonite composite with Eriobotrya japonica seed was prepared and used for the adsorption of copper (Cu) metal from aqueous media. The process variables such as pH, Cu(II) ions initial concentration, adsorbent dose, contact time and temperature were optimized for maximum Cu(II) adsorption. At pH 5, adsorbent dose 0.1 g, contact time 45 min, Cu(II) ions initial concentration 75 mg/L and temperature 45 °C, maximum Cu(II) adsorption was achieved. Desorption studies revealed that biocomposite is recyclable. Langmuir, Freundlich and Harkins-Jura isotherms as well as pseudo-first and pseudo-second-order kinetics models were applied to understand the adsorption mechanism. Thermodynamic parameters (ΔG(0), ΔH(0) and ΔS(0)) suggest that the adsorption process was spontaneous and endothermic in nature. The pseudo-second-order kinetic model and Langmuir isotherm fitted well to the adsorption data. Results showed that biocomposite was more efficient for Cu(II) adsorption in comparison to individuals native Eriobotrya japonica seed biomass and Na-bentonite. PMID:27039361

  16. Multifractal characteristics of Nitrogen adsorption isotherms from tropical soils

    NASA Astrophysics Data System (ADS)

    Vidal Vázquez, Eva; Paz Ferreiro, Jorge

    2010-05-01

    One of the primary methods used to characterize a wide range of porous materials, including soils, are gas adsorption isotherms. An adsorption isotherm is a function relating the amount of adsorbed gas or vapour to the respective equilibrium pressure, during pressure increase at constant temperature. Adsorption data allow easily estimates of specific surface area and also can provide a characterization of pore surface heterogeneity. Most of the properties and the reactivity of soil colloids are influenced by their specific surface area and by parameters describing the surface heterogeneity. For a restricted scale range, linearity between applied pressure and volume of adsorbate holds, which is the basis for current estimations of specific surface area. However, adsorption isotherms contain also non-linear segments of pressure versus volume so that evidence of multifractal scale has been demonstrated. The aim of this study was to analyze the multifractal behaviour of nitrogen adsorption isotherms from a set of tropical soils. Samples were collected form 54 horizons belonging to 19 soil profiles in the state of Minas Gerais, Brazil. The most frequent soil type was Oxisol, according to the Soil Survey Staff, equivalent to Latossolo in the Brazilian soil classification system. Nitrogen adsorption isotherms at standard 77 K were measured using a Thermo Finnigan Sorptomatic 1990 gas sorption analyzer (Thermo Scientific, Waltham, MA). From the raw data a distributions of mass along a support was obtained to perform multifractal analysis. The probability distribution was constructed by dividing the values of the measure in a given segment by the sum of the measure in the whole scale range. The box-counting method was employed to perform multifractal analysis. All the analyzed N2 adsorption isotherms behave like a multifractal system. The singularity spectra, f(α), showed asymmetric concave down parabolic shapes, with a greater tendency toward the left side, where moments

  17. Removal Rate of Organic Matter Using Natural Cellulose via Adsorption Isotherm and Kinetic Studies.

    PubMed

    Din, Mohd Fadhil Md; Ponraj, Mohanadoss; Low, Wen-Pei; Fulazzaky, Mohamad Ali; Iwao, Kenzo; Songip, Ahmad Rahman; Chelliapan, Shreeshivadasan; Ismail, Zulhilmi; Jamal, Mohamad Hidayat

    2016-02-01

    In this study, the removal of natural organic matter (NOM) using coconut fiber (CF) and palm oil fiber (POF) was investigated. Preliminary analysis was performed using a jar test for the selection of optimal medium before the fabricated column model experiment. The equilibrium studies on isotherms and kinetic models for NOM adsorption were analyzed using linearized correlation coefficient. Results showed that the equilibrium data were fitted to Langmuir isotherm model for both CF and POF. The most suitable adsorption model was the pseudo-first-order kinetic model for POF and pseudo-second-order kinetic model for CF. The adsorption capacities achieved by the CF and POF were 15.67 and 30.8 mg/g respectively. Based on this investigation, it can be concluded that the POF is the most suitable material for the removal of NOM in semi polluted river water.

  18. Removal Rate of Organic Matter Using Natural Cellulose via Adsorption Isotherm and Kinetic Studies.

    PubMed

    Din, Mohd Fadhil Md; Ponraj, Mohanadoss; Low, Wen-Pei; Fulazzaky, Mohamad Ali; Iwao, Kenzo; Songip, Ahmad Rahman; Chelliapan, Shreeshivadasan; Ismail, Zulhilmi; Jamal, Mohamad Hidayat

    2016-02-01

    In this study, the removal of natural organic matter (NOM) using coconut fiber (CF) and palm oil fiber (POF) was investigated. Preliminary analysis was performed using a jar test for the selection of optimal medium before the fabricated column model experiment. The equilibrium studies on isotherms and kinetic models for NOM adsorption were analyzed using linearized correlation coefficient. Results showed that the equilibrium data were fitted to Langmuir isotherm model for both CF and POF. The most suitable adsorption model was the pseudo-first-order kinetic model for POF and pseudo-second-order kinetic model for CF. The adsorption capacities achieved by the CF and POF were 15.67 and 30.8 mg/g respectively. Based on this investigation, it can be concluded that the POF is the most suitable material for the removal of NOM in semi polluted river water. PMID:26803100

  19. Immobilization of Acetobacter aceti on cellulose ion exchangers: adsorption isotherms

    SciTech Connect

    Bar, R.; Gainer, J.L.; Kirwan, D.J.

    1986-08-01

    The adsorptive behavior of cells of Acetobacter aceti, ATCC 23746, on DEAE-, TEAE-, and DEHPAE-cellulose ion exchangers in a modified Hoyer's medium at 30 degrees Centigrade was investigated. The maximum observed adsorption capacities varied from 46 to 64 mg dry wt/g resin. The Langmuir isotherm form was used to fit the data, since the cells formed a monolayer on the resin and exhibited saturation. The equilibrium constant in the Langmuir expression was qualitatively correlated with the surface charge density of the resin. The adsorption was also ''normalized'' by considering the ionic capacities of the resins. The exceptionally high normalized adsorption capacity of ECTEOLA-cellulose, 261 mg dry/meq, may be explained by an interaction between the cell wall and the polyglyceryl chains of the exchanging groups in addition to the electrostatic effects. The effect of pH on the bacterial adsorption capacity of ECTEOLA-, TEAE-, and phosphate-cellulose resins was studied and the pH of the bacteria was estimated to be 3.0. 17 references.

  20. Mechanistic understanding and performance of biosorption of metal ions by grapefruit peel using FTIR spectroscopy, kinetics and adsorption isotherms modeling, alkali and alkaline metal displacement and EDX analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The performance and mechanism of the sorptive removal of Ni2+ and Zn2+ from aqueous solution using grapefruit peel (GFP) as a new sorbent was investigated. The sorption process was fast, equilibrium was established in 60 min. The equilibrium process was described well by the Langmuir isotherm model,...

  1. Effect of pore blockage on adsorption isotherms and dynamics: Anomalous adsorption of iodine on activated carbon

    SciTech Connect

    Bhatia, S.K.; Liu, F.; Arvind, G.

    2000-04-18

    Isotherm hysteresis and pore-clocking effects of trapped molecules on adsorption dynamics is studied here, using the iodine-carbon system in the 300--343 K temperature range. It is found that a portion of the iodine is strongly adsorbed, and does not desorb, even over very long time scales, while the remainder adsorbs reversibly as a homogeneous monolayer with a Langmuirian isotherm in mesopores. The strongly adsorbed iodine appears to adsorb in micropores and at the mesopore mouths, hindering uptake of the reversible iodine. The uptake data for the adsorption and desorption dynamics of the reversible part is found to be best explained by means of a pore mouth resistance control mechanism. it is concluded that the dynamics of the adsorption and desorption at the pore mouth is important at early stages of the process.

  2. Adsorption on heterogeneous surfaces: site energy distribution functions from Fritz-Schlüender isotherms.

    PubMed

    Kumar, Kannuchamy Vasanth; Monteiro de Castro, Mateus Carvalho; Martinez-Escandell, Manuel; Molina-Sabio, Miguel; Rodriguez-Reinoso, Francisco

    2010-08-23

    Different site energy distribution functions based on the condensation approximation method are proposed for the liquid-phase or gas-phase adsorption equilibrium data following the Fritz-Schlüender isotherm. Energy distribution functions for the four limiting cases of the Fritz-Schlüender isotherm are also discussed. The proposed models are successfully applied to the experimental equilibrium data of nitrogen molecules at 77 K on a pitch-based activated carbon (PA) and a pitch-based activated carbon containing boron (PBA). An energy distribution function based on FS isotherm containing five parameters suggest a unimodal distribution of binding sites for carbon PA, the binding site energies being distributed as exponential or unimodal, depending on the pressure, in the case of carbon PBA. The advantages of the proposed models are discussed.

  3. 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. PMID:18022316

  4. Determination of the adsorptive capacity and adsorption isotherm of vapor-phase mercury chloride on powdered activated carbon using thermogravimetric analysis

    SciTech Connect

    Hsun-Yu Lin; Chung-Shin Yuan; Wei-Ching Chen; Chung-Hsuang Hung

    2006-11-15

    This study investigated the use of thermogravimetric analysis (TGA) to determine the adsorptive capacity and adsorption isotherm of vapor-phase mercury chloride on powdered activated carbon (PAC). The technique is commonly applied to remove mercury-containing air pollutants from gas streams emitted from municipal solid waste incinerators. An alternative form of powdered activated carbon derived from a pyrolyzed tire char was prepared for use herein. The capacity of waste tire-derived PAC to adsorb vapor-phase HgCl{sub 2} was successfully measured using a self-designed TGA adsorption system. Experimental results showed that the maximum adsorptive capacities of HgCl{sub 2} were 1.75, 0.688, and 0.230 mg of HgCl{sub 2} per gram of powdered activated carbon derived from carbon black at 30, 70, and 150{sup o} for 500 {mu}g/m{sup 3} of HgCl{sub 2}, respectively. Four adsorption isotherms obtained using the Langmuir, Freundlich, Redlich-Peterson, and Brunauer-Emmett-eller (BET) models were used to simulate the adsorption of HgCl{sub 2}. The comparison of experimental data associated with the four adsorption isotherms indicated that BET fit the experimental results better than did the other isotherms at 30{sup o}, whereas the Freundlich isotherm fit the experimental results better at 70 and 150{sup o}. Furthermore, the calculations of the parameters associated with Langmuir and Freundlich isotherms revealed that the adsorption of HgCl{sub 2} by PAC-derived carbon black favored adsorption at various HgCl{sub 2} concentrations and temperatures. 35 refs., 7 figs., 3 tabs.

  5. Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method.

    PubMed

    Hantal, György; Picaud, Sylvain; Hoang, Paul N M; Voloshin, Vladimir P; Medvedev, Nikolai N; Jedlovszky, Pál

    2010-10-14

    The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. These soot models are constructed by first removing atoms from onion-fullerene structures in order to create randomly distributed pores inside the soot, and then performing molecular dynamics simulations, based on the reactive adaptive intermolecular reactive empirical bond order (AIREBO) description of the interaction between carbon atoms, to optimize the resulting structures. The obtained results clearly show that the main driving force of water adsorption on soot is the possibility of the formation of new water-water hydrogen bonds with the already adsorbed water molecules. The shape of the calculated water adsorption isotherms at 298 K strongly depends on the possible confinement of the water molecules in pores of the carbonaceous structure. We found that there are two important factors influencing the adsorption ability of soot. The first of these factors, dominating at low pressures, is the ability of the soot of accommodating the first adsorbed water molecules at strongly hydrophilic sites. The second factor concerns the size and shape of the pores, which should be such that the hydrogen bonding network of the water molecules filling them should be optimal. This second factor determines the adsorption properties at higher pressures. PMID:20950025

  6. Water adsorption isotherms on porous onionlike carbonaceous particles. Simulations with the grand canonical Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Hantal, György; Picaud, Sylvain; Hoang, Paul N. M.; Voloshin, Vladimir P.; Medvedev, Nikolai N.; Jedlovszky, Pál

    2010-10-01

    The grand canonical Monte Carlo method is used to simulate the adsorption isotherms of water molecules on different types of model soot particles. These soot models are constructed by first removing atoms from onion-fullerene structures in order to create randomly distributed pores inside the soot, and then performing molecular dynamics simulations, based on the reactive adaptive intermolecular reactive empirical bond order (AIREBO) description of the interaction between carbon atoms, to optimize the resulting structures. The obtained results clearly show that the main driving force of water adsorption on soot is the possibility of the formation of new water-water hydrogen bonds with the already adsorbed water molecules. The shape of the calculated water adsorption isotherms at 298 K strongly depends on the possible confinement of the water molecules in pores of the carbonaceous structure. We found that there are two important factors influencing the adsorption ability of soot. The first of these factors, dominating at low pressures, is the ability of the soot of accommodating the first adsorbed water molecules at strongly hydrophilic sites. The second factor concerns the size and shape of the pores, which should be such that the hydrogen bonding network of the water molecules filling them should be optimal. This second factor determines the adsorption properties at higher pressures.

  7. Oxygen chemisorption on V/sub 2/O/sub 5/: isotherms and isobars of adsorption

    SciTech Connect

    Rey, L.; Gambaro, L.A.; Thomas, H.J.

    1984-06-01

    Experimental results of oxygen adsorption on V/sub 2/O/sub 5/ (isotherms and isobars) are reported. In its normal state V/sub 2/O/sub 5/ is a nonstoichiometric oxide that shows oxygen vacancies with the subsequent formation of V/sup 4 +/ ions. A model is developed for the interaction between oxygen (gaseous, adsorbed, and bulk) and the solid phase (V/sub 2/O/sub 5/). 12 references, 4 figures, 1 table.

  8. Adsorption of surfactants on sand surface in enhanced oil recovery: Isotherms, kinetics and thermodynamic studies

    NASA Astrophysics Data System (ADS)

    Bera, Achinta; Kumar, T.; Ojha, Keka; Mandal, Ajay

    2013-11-01

    Adsorption of surfactants onto reservoir rock surface may result in the loss and reduction of their concentrations in surfactant flooding, which may render them less efficient or ineffective in practical applications of enhanced oil recovery (EOR) techniques. Surfactant flooding for EOR received attraction due to its ability to increase the displacement efficiency by lowering the interfacial tension between oil and water and mobilizing the residual oil. This article highlights the adsorption of surfactants onto sand surface with variation of different influencing factors. It has been experimentally found that adsorption of cationic surfactant on sand surface is more and less for anionic surfactant, while non-ionic surfactant shows intermediate behaviour. X-ray diffraction (XRD) study of clean sand particles has been made to determine the main component present in the sand particles. The interaction between sand particles and surfactant has been studied by Fourier Transform Infrared (FTIR) Spectroscopy of the sand particles before and after aging with surfactant. Salinity plays an important role in adsorption of anionic surfactant. Batch experiments were also performed to understand the effects of pH and adsorbent dose on the sorption efficiency. The sand particles exhibited high adsorption efficiency at low pH for anionic and nonionic surfactants. But opposite trend was found for cationic surfactant. Adsorption data were analyzed by fitting with Langmuir, Freundlich, Redlich-Peterson, and Sips isotherm models. Results show that the Langmuir isotherm and pseudo-second order kinetics models suit the equilibrium and kinetics of adsorption on sand surface. Thermodynamics feasibility of the adsorption process was also studied to verify the spontaneity of the process.

  9. Ni (II) adsorption onto Chrysanthemum indicum: Influencing factors, isotherms, kinetics, and thermodynamics.

    PubMed

    Vilvanathan, Sowmya; Shanthakumar, S

    2016-10-01

    The study explores the adsorption potential of Chrysanthemum indicum biomass for nickel ion removal from aqueous solution. C. indicum flowers in raw (CIF-I) and biochar (CIF-II) forms were used as adsorbents in this study. Batch experiments were conducted to ascertain the optimum conditions of solution pH, adsorbent dosage, contact time, and temperature for varying initial Ni(II) ion concentrations. Surface area, surface morphology, and functionality of the adsorbents were characterized by Brunauer, Emmett, and Teller (BET) surface analysis, scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and Fourier transform infrared spectroscopy (FTIR). Adsorption kinetics were modeled using pseudo-first order, pseudo-second order, Elovich, intraparticle diffusion, Bangham's, and Boyd's plot. The equilibrium data were modeled using Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich (D-R) isotherm models. Experimental data provided the best fit to pseudo-second-order kinetic model and Langmuir isotherm model for the adsorption of Ni(II) ion on both CIF-I and CIF-II with maximum adsorption capacities of 23.97 and 44.02 mg g(-1), respectively. Thermodynamic analysis of the data proved the process to be spontaneous and endothermic in nature. Desorption studies were conducted to evaluate the possibility of reusing the adsorbents. Findings of the present study provide substantial evidence for the use of C. indicum flower as an eco-friendly and potential adsorbent for the removal of Ni(II) ions from aqueous solution. PMID:27185382

  10. Magnetic vinylphenyl boronic acid microparticles for Cr(VI) adsorption: kinetic, isotherm and thermodynamic studies.

    PubMed

    Kara, Ali; Demirbel, Emel; Tekin, Nalan; Osman, Bilgen; Beşirli, Necati

    2015-04-01

    Magnetic vinylphenyl boronic acid microparticles, poly(ethylene glycol dimethacrylate(EG)-vinylphenyl boronic acid(VPBA)) [m-poly(EG-VPBA)], produced by suspension polymerization and characterized, was found to be an efficient solid polymer for Cr(VI) adsorption. The m-poly(EG-VPBA) microparticles were prepared by copolymerizing of ethylene glycol dimethylacrylate (EG) with 4-vinyl phenyl boronic acid (VPBA). The m-poly(EG-VPBA) microparticles were characterized by N2 adsorption/desorption isotherms, electron spin resonance (ESR), X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), thermal gravimetric analysis (TGA), elemental analysis, scanning electron microscope (SEM) and swelling studies. The m-poly(EG-VPBA) microparticles were used at adsorbent/Cr(VI) ion ratios. The influence of pH, Cr(VI) initial concentration, temperature of the removal process was investigated. The maximum removal of Cr(VI) was observed at pH 2. Langmuir isotherm and Dubinin-Radushkvich isotherm were found to better fit the experiment data rather than Fruendlich isotherm. The kinetics of the adsorption process of Cr(VI) on the m-poly(EG-VPBA) microparticles were investigated using the pseudo first-order, pseudo-second-order, Ritch-second-order and intraparticle diffusion models, results showed that the pseudo-second order equation model provided the best correlation with the experimental results. The thermodynamic parameters (free energy change, ΔG(0) enthalpy change, ΔH(0); and entropy change, ΔS(0)) for the adsorption have been evaluated. PMID:25666882

  11. Comparison of multifractal parameters form adsorption isotherms, desorption isotherms and mercury intrusion curves

    NASA Astrophysics Data System (ADS)

    Paz-Ferreiro, Jorge; Mon, Rodolfo; Vidal Vázquez, Eva

    2013-04-01

    The soil pore space is composed of a continuum of pores extremely variable in size, which range from equivalent diameter sizes smaller than nanometers to an upper limit of the order of centimeters. So, it is quite typical for soil pore space to display a size range of more than a factor of 106 in scale. Nitrogen sorption and mercury injection provide pores size distributions in the range from about 0.1 to 0.001 μm and 150 to 0.005 μm, respectively. The aims of this study were to evaluate the scaling properties of nitrogen adsorption isotherms (NAI), nitrogen desorption isotherms (NDI) and mercury intrusion porosimetry (MIP) curves of agricultural soils from "La Pampa húmeda", in the north of Buenos Aires and south of Santa Fé provinces, Argentina. Both NAIs, NDIs and MIPs exhibited multifractal behavior but its scaling properties were different so that the multifractality index, assessed by the width of the generalized dimension and the singularity spectra ranked as follows: NAI > NDI > MIP. Also, parameterization by the Hurst exponent indicates NAIs were less persistent than NDIs and in turn, these were less persistent than MIPs. The multfractal approach was useful to characterize the heterogeneity of various domains of the soil nano- micro- and mesopore system at the scale of small aggregates.

  12. The investigation of kinetic and isotherm of fluoride adsorption onto functionalize pumice stone.

    PubMed

    Asgari, Ghorban; Roshani, Babak; Ghanizadeh, Ghader

    2012-05-30

    In this research work, pumice that is functionalized by the cationic surfactant, hexadecyltrimethyl ammonium (HDTMA), is used as an adsorbent for the removal of fluoride from drinking water. This work was carried out in two parts. The effects of HDTMA loading, pH (3-10), reaction time (5-60 min) and the adsorbent dosage (0.15-2.5 g L(-1)) were investigated on the removal of fluoride as a target contaminate from water through the design of different experimental sets in the first part. The results from this first part revealed that surfactant-modified pumice (SMP) exhibited the best performance at dose 0.5 g L(-1), pH 6, and it adsorbs over 96% of fluoride from a solution containing 10 mg L(-1) fluoride after 30 min of mixing time. The four linear forms of the Langmuir, Freundlich, Temkin and Dubinin-Radushkevich isotherms model were applied to determine the best fit of equilibrium expressions. Apart from the regression coefficient (R(2)), four error functions were used to validate the isotherm and kinetics data. The experimental adsorption isotherm complies with Langmuir equation model type 1. The maximum amount of adsorption (Q(max)) was 41 mg g(-1). The kinetic studies indicated that the adsorption of fluoride best fitted with the pseudo-second-order kinetic type 1. Thermodynamic parameters evaluation of fluoride adsorption on SMP showed that the adsorption process under the selected conditions was spontaneous and endothermic. The suitability of SMP in defluoridation at field condition was investigated with natural groundwater samples collected from a nearby fluoride endemic area in the second part of this study. Based on this study's results, SMP was shown to be an affordable and a promising option for the removal of fluoride in drinking water.

  13. A regularization method for the reconstruction of adsorption isotherms in liquid chromatography

    NASA Astrophysics Data System (ADS)

    Zhang, Ye; Lin, Guang-Liang; Forssén, Patrik; Gulliksson, Mårten; Fornstedt, Torgny; Cheng, Xiao-Liang

    2016-10-01

    Determining competitive adsorption isotherms is an open problem in liquid chromatography. Since traditional experimental trial-and-error approaches are too complex and expensive, a modern technique of obtaining adsorption isotherms is to solve the inverse problem so that the simulated batch separation coincides with actual experimental results. This is a typical ill-posed problem. Moreover, in almost all cases the observed concentration at the outlet is the total response of all components, which makes the problem more difficult. In this work, we tackle the ill-posedness with a new regularization method, which is based on the fact that the adsorption isotherms do not depend on the injection profile. The proposed method transfers the original problem to an optimization problem with a time-dependent convection-diffusion equation constraint. Iterative algorithms for solving constraint optimization problems for both the equilibrium-dispersive and the transport-dispersive models are developed. The mass transfer resistance is also estimated by the proposed inverse method. A regularization parameter selection method and the convergence property of the proposed algorithm are discussed. Finally, numerical tests for both synthetic problems and real-world problems are given to show the efficiency and feasibility of the proposed regularization method.

  14. Correlation of adsorption isotherms of hydrogen isotopes on mordenite adsorbents using reactive vacancy solution theory

    SciTech Connect

    Munakata, K.; Nakamura, A.; Kawamura, Y.

    2015-03-15

    The authors have applied the isotherm equations derived from the reactive vacancy solution theory (RVST) to correlation of experimental and highly non-ideal adsorption isotherms of hydrogen and deuterium on a mordenite adsorbent, and have examined the ability of the isotherm equations to match this correlation. Several isotherm equations such as Langmuir, Freundlich, Toth, Vacancy Solution Theory and so forth were also tested, but they did not work. For the Langmuir-Freundlich equation tests have indicated that its 'ability to correlate' of the adsorption isotherms is not satisfactory. For the multi-site Langmuir-Freundlich (MSLF) equation the correlation of the isotherms appears to be somewhat improved but remains unsatisfactory. The results show that the isotherm equations derived from RVST can better correlate the experimental isotherms.

  15. Multiscale analysis of nitrogen adsorption and desorption isotherms in soils developed over sandstone and basic parent materials with contrasting texture

    NASA Astrophysics Data System (ADS)

    Paz-Ferreiro, Jorge; Marinho, Mara de A.; de Abreu, Cleide A.

    2014-05-01

    Mono- and multifractal analysis of soil nitrogen adsorption isotherms (NAI) have been proven to be useful, allowing a better characterization of soil surface properties and soil porous system. Multiscale analysis of nitrogen desorption isotherms (NDI), which was less frequently performed, can also provide very valuable information. The multifractal theory was used to analyse both soil adsorption and desorption isotherms from soils developed over contrasting parent material and with different texture. We sampled 32 soil horizons from 6 soil profiles in neighbouring sites from São Paulo State, Brazil. Three of the profiles, developed over sandstone, were sandy loam or loamy, whereas the other three profiles, developed over weathered sediments or basic parent material, were clayey textured. Soil specific surface area (SSA) varied, from about 3.0 to 46 m2 g-1. Surface parameters showed a strong correlation with clay content, but they were not correlated with cation exchange capacity (CEC). The scaling properties of both nitrogen adsorption and desorption isotherms from all the studied soil horizons could be fitted reasonably well with multifractal models. Multifractal parameters from NAIs and NDIs showed great differences. The singularity spectra, f(α) of the desorption isotherms had an asymmetrically long left part and its asymmetry was in general higher compared with adsorption isotherms. Moreover, adsorption isotherms behaved like more clustered measures, showing lower entropy dimension, D1, smaller correlation dimension, D2, and higher heterogeneity than desorption isotherms. Differences in multifractal behaviour of NAIs and NDIs had been proven to be mainly related to the characteristics of the hysteretic loop measured at high relative pressures. Several multifractal parameters extracted from NAIs and NDIs also distinguished between sandy-loam and loam soils and clayey soils. Multifractal parameters calculated from NAIs and NDIs provide new insight to assess

  16. Ciprofloxacin adsorption on graphene and granular activated carbon: kinetics, isotherms, and effects of solution chemistry.

    PubMed

    Zhu, Xuan; Tsang, Daniel C W; Chen, Feng; Li, Shiyu; Yang, Xin

    2015-01-01

    Ciprofloxacin (CIP) is a commonly used antibiotic and widely detected in wastewaters and farmlands nowadays. This study evaluated the efficacy of next-generation adsorbent (graphene) and conventional adsorbent (granular activated carbon, GAC) for CIP removal. Batch experiments and characterization tests were conducted to investigate the adsorption kinetics, equilibrium isotherms, thermodynamic properties, and the influences of solution chemistry (pH, ionic strength, natural organic matter (NOM), and water sources). Compared to GAC, graphene showed significantly faster adsorption and reached equilibrium within 3 min, confirming the rapid access of CIP into the macroporous network of high surface area of graphene as revealed by the Brunner-Emmet-Teller measurements analysis. The kinetics was better described by a pseudo-second-order model, suggesting the importance of the initial CIP concentration related to surface site availability of graphene. The adsorption isotherm on graphene followed Langmuir model with a maximum adsorption capacity of 323 mg/g, which was higher than other reported carbonaceous adsorbents. The CIP adsorption was thermodynamically favourable on graphene and primarily occurred through π - π interaction, according to the FTIR spectroscopy. While the adsorption capacity of graphene decreased with increasing solution pH due to the speciation change of CIP, the adverse effects of ionic strength (0.01-0.5 mol L(-1)), presence of NOM (5 mg L⁻¹), and different water sources (river water or drinking water) were less significant on graphene than GAC. These results indicated that graphene can serve as an alternative adsorbent for CIP removal in commonly encountered field conditions, if proper separation and recovery is available in place. PMID:26050736

  17. Water adsorption isotherms of carboxymethyl cellulose, guar, locust bean, tragacanth and xanthan gums.

    PubMed

    Torres, María D; Moreira, Ramón; Chenlo, Francisco; Vázquez, María J

    2012-06-20

    Water adsorption isotherms of carboxymethyl cellulose (CMC), guar gum (GG), locust bean gum (LBG), tragacanth gum (TG) and xanthan gum (XG) were determined at different temperatures (20, 35, 50, and 65°C) using a gravimetric method. Several saturated salt solutions were selected to obtain different water activities in the range from 0.09 to 0.91. Water adsorption isotherms of tested hydrocolloids were classified like type II isotherms. In all cases, equilibrium moisture content decreased with increasing temperature at each water activity value. Three-parameter Guggenheim-Anderson-de Boer (GAB) model was employed to fit the experimental data in the water activity range and statistical analysis indicated that this model gave satisfactory results. CMC and GG were the most and the least hygroscopic gums, respectively. Sorption heats decreased with increasing moisture content. Monolayer moisture content evaluated with GAB model was consistent with equilibrium conditions of maximum stability calculated from thermodynamic analysis of net integral entropy. Values of equilibrium relative humidity at 20°C are proposed to storage adequately the tested gums.

  18. Effect of 300 and 500 MPa pressure treatments on starch-water adsorption/desorption isotherms and hysteresis

    NASA Astrophysics Data System (ADS)

    Santos, Mauro D.; Cunha, Pedro; Queirós, Rui P.; Fidalgo, Liliana G.; Delgadillo, Ivonne; Saraiva, Jorge A.

    2014-10-01

    Pressure treatments of 300 and 500 MPa during 15 min were found to change starch-water sorption (adsorption and desorption) isotherms and the hysteresis effect, particularly the 500 MPa. This last treatment shifted the adsorption/desorption isotherms downward, compared with non-treated starch and starch treated at 300 MPa. The observed hysteresis effect decreased with the increase in pressure level in the whole aw range, indicating that adsorption and desorption isotherms became closer. Guggenheim-Anderson-De Boer and Brunauer-Emmett-Teller model parameters Cb, Cg, K and Mm also showed changes caused by pressure, the latter being lower in the pressure-processed samples, thus indicating possible changes on microbial and (bio)chemical stabilities of pressure-processed food products containing starch.

  19. Valorization of agricultural wastes as dye adsorbents: characterization and adsorption isotherms.

    PubMed

    Sepúlveda, Luisa A; Cuevas, Fernando A; Contreras, Elsa G

    2015-01-01

    The purpose of this work is to evaluate the valorization of agricultural waste, wheat straw (WS) and corn cob leaves (CCLs) as textile dye adsorbents. Physico-chemical and superficial characteristics of the agricultural wastes, together with the interactions with the CI Basic Violet 4 (BV4) dye, were investigated by means of the determination of the isotherm adsorption at different temperatures. The morphological characterization showed that the solid surface is coarse with a low pore level. However, through Fourier transformed infrared analysis, the presence of carboxylic and hydroxylic acid groups and hydrophobic methyl groups was detected. The concentration of acid groups is determined by the Boehm method and was found to be 1.00 and 0.89 meq/g for WS and CCLs, respectively. The point zero charge for each adsorbent was 5.76 and 4.08. Adsorption experimental data presented a better-fit Langmuir model, indicating that adsorption occurred in a monolayer with preferential interaction. The maximum adsorption capacity was determined to be 70.0-89.0 and 47.0-68.0 mg/g for CCLs and WS, respectively. The thermodynamic analysis of the Langmuir parameter b showed that the adsorption of the BV4 dye is spontaneous and exothermic with adsorption energies of 14.43 and 5.58 KJ/mol for CCLs and WS, respectively.

  20. Valorization of agricultural wastes as dye adsorbents: characterization and adsorption isotherms.

    PubMed

    Sepúlveda, Luisa A; Cuevas, Fernando A; Contreras, Elsa G

    2015-01-01

    The purpose of this work is to evaluate the valorization of agricultural waste, wheat straw (WS) and corn cob leaves (CCLs) as textile dye adsorbents. Physico-chemical and superficial characteristics of the agricultural wastes, together with the interactions with the CI Basic Violet 4 (BV4) dye, were investigated by means of the determination of the isotherm adsorption at different temperatures. The morphological characterization showed that the solid surface is coarse with a low pore level. However, through Fourier transformed infrared analysis, the presence of carboxylic and hydroxylic acid groups and hydrophobic methyl groups was detected. The concentration of acid groups is determined by the Boehm method and was found to be 1.00 and 0.89 meq/g for WS and CCLs, respectively. The point zero charge for each adsorbent was 5.76 and 4.08. Adsorption experimental data presented a better-fit Langmuir model, indicating that adsorption occurred in a monolayer with preferential interaction. The maximum adsorption capacity was determined to be 70.0-89.0 and 47.0-68.0 mg/g for CCLs and WS, respectively. The thermodynamic analysis of the Langmuir parameter b showed that the adsorption of the BV4 dye is spontaneous and exothermic with adsorption energies of 14.43 and 5.58 KJ/mol for CCLs and WS, respectively. PMID:25655393

  1. Characterizing Nitrogen adsorption and desorption isotherms in soils using multifractal analysis

    NASA Astrophysics Data System (ADS)

    Paz Ferreiro, Jorge; Miranda, José G. V.; Vidal Vázquez, Eva

    2010-05-01

    The specific surface area is an attribute known to characterize the soil ability to retain and transport nutrients and water. A number of studies have shown that specific surface area correlates cation exchange capacity, organic matter content, water retention, aggregate stability and clay swelling. In the past fractal theory has been widely used to study different gas adsorption isotherms like water vapour and nitrogen adsorption isotherms. More recently we have shown that nitrogen adsorption isotherms showed multifractal nature. In this work, both N2 adsorption and desorption isotherms measured in a Mollisol were examined as a probability measure using the multifractal formalism in order to determinate its possible multifractal behaviour. Soil samples were collected in two different series of an Argiudoll located in the north of Buenos Aires and in the south of Santa Fe provinces, Argentina. Two treatments of each soil series were sampled at three depths, without replication, resulting in six samples per soil series and a total of twelve samples analyzed. Multifractal analysis was performed using the box counting method. Both, the N2 adsorption and desorption isotherms exhibited a well defined scaling behaviour indicating a fully developed multifractal structure of each isotherm branch. The singularity spectra and Rényi dimension spectra obtained for adsorption and also for desorption isotherms had shapes similar to the spectra of multifractal measures and several parameters were extracted from these spectra. The capacity dimension, D0, for both N2 adsorption and desorption data sets were not significantly different from 1.00. However, nitrogen adsorption and desorption data showed significantly different values of entropy dimension, D1, and correlation dimension, D2. For instance, entropy dimension values extracted from multifractal spectra of adsorption isotherms were on average 0.578 and varied from 0.501 to 0.666. In contrast, the corresponding figures for

  2. Adsorption of Phenol from Aqueous Solution Using Lantana camara, Forest Waste: Kinetics, Isotherm, and Thermodynamic Studies

    PubMed Central

    Girish, C. R.; Ramachandra Murty, V.

    2014-01-01

    The present work investigates the potential of Lantana camara, a forest waste, as an adsorbent for the phenol reduction in wastewater. Batch studies were conducted with adsorbent treated with HCl and KOH to determine the influence of various experimental parameters such as pH, contact time, adsorbent dosage, and phenol concentration. The experimental conditions were optimized for the removal of phenol from wastewater. Equilibrium isotherms for the adsorption of phenol were analyzed by Freundlich, Langmuir, Temkin, and Dubinin-Radushkevich isotherm models. Thermodynamic parameters like the Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) were also determined and they showed that the adsorption process was feasible, spontaneous, and exothermic in the temperature range of 298–328 K. The kinetic data were fitted with pseudo-second-order model. The equilibrium data that followed Langmuir model with the monolayer adsorption capacity was found to be 112.5 mg/g and 91.07 mg/g for adsorbent treated with HCl and KOH, respectively, for the concentration of phenol ranging from 25 to 250 mg/L. This indicates that the Lantana camara was a promising adsorbent for the removal of phenol from aqueous solutions. PMID:27350997

  3. 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.

  4. Ab initio prediction of adsorption isotherms for small molecules in metal-organic frameworks: the effect of lateral interactions for methane/CPO-27-Mg.

    PubMed

    Sillar, Kaido; Sauer, Joachim

    2012-11-01

    A hybrid method that combines density functional theory for periodic structures with wave function-based electron correlation methods for finite-size models of adsorption sites is employed to calculate energies for adsorption of CH(4) onto different sites in the metal-organic framework (MOF) CPO-27-Mg (Mg-MOF-74) with chemical accuracy. The adsorption energies for the Mg(2+), linker, second layer sites are -27.8, -18.3, and -15.1 kJ/mol. Adsorbate-adsorbate interactions increase the average CH(4) adsorption energy by about 10% (2.4 kJ/mol). The free rotor-harmonic oscillator-ideal gas model is applied to calculate free energies/equilibrium constants for adsorption on the individual sites. This information is used in a multisite Langmuir model, augmented with a Bragg-Williams model for lateral interactions, to calculate adsorption isotherms. This ab initio approach yields the contributions of the individual sites to the final isotherms and also of the lateral interactions that contribute about 15% to the maximum excess adsorption capacity. Isotherms are calculated for both absolute amounts, for calculation of isosteric heats of adsorption as function of coverage, and excess amounts, for comparison with measured isotherms. Agreement with observed excess isotherms is reached if the experimentally determined limited accessibility of adsorption sites (78%) is taken into account.

  5. Adsorption of methylene blue onto poly(cyclotriphosphazene-co-4,4'-sulfonyldiphenol) nanotubes: kinetics, isotherm and thermodynamics analysis.

    PubMed

    Chen, Zhonghui; Zhang, Jianan; Fu, Jianwei; Wang, Minghuan; Wang, Xuzhe; Han, Runping; Xu, Qun

    2014-05-30

    Poly(cyclotriphosphazene-co-4,4'-sulfonyldiphenol) (PZS) nanotubes, an excellent adsorbent, were successfully synthesized by an in situ template method and used for the removal of methylene blue (MB) from aqueous solution. The morphology and structures of as-synthesized PZS nanotubes were characterized by scanning electron microscopy, transmission electron microscope, Fourier transform infrared spectroscopy and N2 adsorption/desorption isotherms. The effects of temperature, concentration, pH and contact time on MB adsorption were studied. It was favorable for adsorption under the condition of basic and high temperature. The pseudo-first-order, pseudo-second-order and intraparticle diffusion models were used to fit adsorption data in the kinetic studies. And results showed that the adsorption kinetics were more accurately described by the pseudo-second-order model. The equilibrium isotherms were conducted using Freundlich and Langmuir models. It has been demonstrated that the better agreement was Langmuir isotherm with correlation coefficient of 0.9933, equilibrium absorption capacity of 69.16mg/g and the corresponding contact time of 15min. Thermodynamic analyses showed that MB adsorption onto the PZS nanotubes was endothermic and spontaneous and it was also a physisorption process.

  6. Artificial neural network (ANN) method for modeling of sunset yellow dye adsorption using zinc oxide nanorods loaded on activated carbon: Kinetic and isotherm study

    NASA Astrophysics Data System (ADS)

    Maghsoudi, M.; Ghaedi, M.; Zinali, A.; Ghaedi, A. M.; Habibi, M. H.

    2015-01-01

    In this research, ZnO nanoparticle loaded on activated carbon (ZnO-NPs-AC) was synthesized simply by a low cost and nontoxic procedure. The characterization and identification have been completed by different techniques such as SEM and XRD analysis. A three layer artificial neural network (ANN) model is applicable for accurate prediction of dye removal percentage from aqueous solution by ZnO-NRs-AC following conduction of 270 experimental data. The network was trained using the obtained experimental data at optimum pH with different ZnO-NRs-AC amount (0.005-0.015 g) and 5-40 mg/L of sunset yellow dye over contact time of 0.5-30 min. The ANN model was applied for prediction of the removal percentage of present systems with Levenberg-Marquardt algorithm (LMA), a linear transfer function (purelin) at output layer and a tangent sigmoid transfer function (tansig) in the hidden layer with 6 neurons. The minimum mean squared error (MSE) of 0.0008 and coefficient of determination (R2) of 0.998 were found for prediction and modeling of SY removal. The influence of parameters including adsorbent amount, initial dye concentration, pH and contact time on sunset yellow (SY) removal percentage were investigated and optimal experimental conditions were ascertained. Optimal conditions were set as follows: pH, 2.0; 10 min contact time; an adsorbent dose of 0.015 g. Equilibrium data fitted truly with the Langmuir model with maximum adsorption capacity of 142.85 mg/g for 0.005 g adsorbent. The adsorption of sunset yellow followed the pseudo-second-order rate equation.

  7. A site energy distribution function from Toth isotherm for adsorption of gases on heterogeneous surfaces.

    PubMed

    Kumar, K Vasanth; de Castro, M Monteiro; Martinez-Escandell, M; Molina-Sabio, M; Rodriguez-Reinoso, F

    2011-04-01

    A site energy distribution function based on a condensation approximation method is proposed for gas-phase adsorption systems following the Toth isotherm. The proposed model is successfully applied to estimate the site energy distribution of three pitch-based activated carbons (PA, PFeA and PBA) developed in our laboratory and also for other common adsorbent materials for different gas molecules. According to the proposed model the site energy distribution curves of the activated carbons are found to be exponential for hydrogen at 77 K. The site energy distribution of some of the activated carbon fibers, ambersorb, Dowex optipore, 13X Zeolite for different adsorbate molecules represents a quasi-Gaussian curve with a widened left hand side, indicating that most sites have adsorption energies lower than a statistical mean value.

  8. Adsorption of emulsified oil from metalworking fluid on activated bleaching earth-chitosan-SDS composites: Optimization, kinetics, isotherms.

    PubMed

    Naowanat, Nitiya; Thouchprasitchai, Nutthavich; Pongstabodee, Sangobtip

    2016-03-15

    The adsorption of emulsified oil from metalworking fluid (MWF) on activated bleaching earth (BE)-chitosan-sodium dodecyl sulfate (SDS) composites (BE/MCS) was investigated under a statistical design of experiments at a 95% confidence interval to identify the critical factors and to optimize the adsorption capacity. The BE/MCS adsorbents were characterized by means of X-ray diffraction, Fourier transform infrared spectroscopy, Brunauer-Emmett-Teller adsorption/desorption isotherms, contact angle analysis (sessile drop technique) and their zeta potential. From the results of a full 2(5) factorial design with three center points, the adsorbent weight and initial pH of the MWF had a significant antagonistic effect on the adsorption capacity while the initial MWF concentration and BE:chitosan:SDS weight ratio had a synergistic influence. Temperature factor has no discernible effect on the capacity. From the FCCC-RSM design, the optimal capacity range of 2840-2922.5 mg g(-1) was achieved at sorbent weight of 1.6-1.9 g, pH of 5.5-6.5, initial MWF concentration of 52-55 g l(-1) and BE:chitosan:SDS (w/w/w) ratio of 4.7:1:1-6.2:1:1. To test the validation and sensitivity of RSM model, the results showed that the estimated adsorption capacity was close to the experimental capacity within an error range of ±3%, suggesting that the RSM model was acceptable and satisfied. From three kinetics models (pseudo-first-order, pseudo-second-order model and Avrami's equation) and two adsorption isotherms (Langmuir model and Freundlich model), assessed using an error function (Err) and the coefficient of determination (R(2)), Avrami's equation and Freundlich isotherm model provided a good fitting for the data, suggesting the presence of more than one reaction pathway in the MWF adsorption process and the heterogeneous surface adsorption of the BC/ABE-5.5 composite. PMID:26731309

  9. Adsorption of emulsified oil from metalworking fluid on activated bleaching earth-chitosan-SDS composites: Optimization, kinetics, isotherms.

    PubMed

    Naowanat, Nitiya; Thouchprasitchai, Nutthavich; Pongstabodee, Sangobtip

    2016-03-15

    The adsorption of emulsified oil from metalworking fluid (MWF) on activated bleaching earth (BE)-chitosan-sodium dodecyl sulfate (SDS) composites (BE/MCS) was investigated under a statistical design of experiments at a 95% confidence interval to identify the critical factors and to optimize the adsorption capacity. The BE/MCS adsorbents were characterized by means of X-ray diffraction, Fourier transform infrared spectroscopy, Brunauer-Emmett-Teller adsorption/desorption isotherms, contact angle analysis (sessile drop technique) and their zeta potential. From the results of a full 2(5) factorial design with three center points, the adsorbent weight and initial pH of the MWF had a significant antagonistic effect on the adsorption capacity while the initial MWF concentration and BE:chitosan:SDS weight ratio had a synergistic influence. Temperature factor has no discernible effect on the capacity. From the FCCC-RSM design, the optimal capacity range of 2840-2922.5 mg g(-1) was achieved at sorbent weight of 1.6-1.9 g, pH of 5.5-6.5, initial MWF concentration of 52-55 g l(-1) and BE:chitosan:SDS (w/w/w) ratio of 4.7:1:1-6.2:1:1. To test the validation and sensitivity of RSM model, the results showed that the estimated adsorption capacity was close to the experimental capacity within an error range of ±3%, suggesting that the RSM model was acceptable and satisfied. From three kinetics models (pseudo-first-order, pseudo-second-order model and Avrami's equation) and two adsorption isotherms (Langmuir model and Freundlich model), assessed using an error function (Err) and the coefficient of determination (R(2)), Avrami's equation and Freundlich isotherm model provided a good fitting for the data, suggesting the presence of more than one reaction pathway in the MWF adsorption process and the heterogeneous surface adsorption of the BC/ABE-5.5 composite.

  10. A Sixth-Form Teaching Unit on the Langmuir Adsorption Isotherm

    ERIC Educational Resources Information Center

    Walkley, G. H.

    1973-01-01

    Presents a teaching unit on the Langmuir absorption isotherm suitable for advanced secondary school chemistry classes. Describes the experimental investigation of the isothermal adsorption of sulfur dioxide on charcoal, and discusses the derivation of the Langmuir equation and some applications. (JR)

  11. Isothermal Circumstellar Dust Shell Model for Teaching

    ERIC Educational Resources Information Center

    Robinson, G.; Towers, I. N.; Jovanoski, Z.

    2009-01-01

    We introduce a model of radiative transfer in circumstellar dust shells. By assuming that the shell is both isothermal and its thickness is small compared to its radius, the model is simple enough for students to grasp and yet still provides a quantitative description of the relevant physical features. The isothermal model can be used in a…

  12. Low-cost magnetic adsorbent for As(III) removal from water: adsorption kinetics and isotherms.

    PubMed

    Kango, Sarita; Kumar, Rajesh

    2016-01-01

    Magnetite nanoparticles as adsorbent for arsenic (As) were coated on sand particles. The coated sand was used for the removal of highly toxic element 'As(III)' from drinking water. Here, batch experiments were performed with the variation of solution pH, adsorbent dose, contact time and initial arsenic concentration. The adsorbent showed significant removal efficiency around 99.6 % for As(III). Analysis of adsorption kinetics revealed that the adsorbent follows pseudo-second-order kinetics model showing R (2) = 0.999, whereas for pseudo-first-order kinetics model, the value of R (2) was 0.978. In the case of adsorption equilibrium, the data is well fitted with Langmuir adsorption isotherm model (R (2) > 0.99), indicating monolayer adsorption of As(III) on the surface of adsorbent. The existence of commonly present ions in water influences the removal efficiency of As(III) minutely in the following order PO4 (3-) > HCO3 (-) > Cl(-) > SO4 (2-). The obtained adsorbent can be used to overcome the problem of water filtration in rural areas. Moreover, as the nano-magnetite is coated on the sand, it avoids the problem of extraction of nanoparticles from treated water and can easily be removed by a simple filtration process. PMID:26711813

  13. Low-cost magnetic adsorbent for As(III) removal from water: adsorption kinetics and isotherms.

    PubMed

    Kango, Sarita; Kumar, Rajesh

    2016-01-01

    Magnetite nanoparticles as adsorbent for arsenic (As) were coated on sand particles. The coated sand was used for the removal of highly toxic element 'As(III)' from drinking water. Here, batch experiments were performed with the variation of solution pH, adsorbent dose, contact time and initial arsenic concentration. The adsorbent showed significant removal efficiency around 99.6 % for As(III). Analysis of adsorption kinetics revealed that the adsorbent follows pseudo-second-order kinetics model showing R (2) = 0.999, whereas for pseudo-first-order kinetics model, the value of R (2) was 0.978. In the case of adsorption equilibrium, the data is well fitted with Langmuir adsorption isotherm model (R (2) > 0.99), indicating monolayer adsorption of As(III) on the surface of adsorbent. The existence of commonly present ions in water influences the removal efficiency of As(III) minutely in the following order PO4 (3-) > HCO3 (-) > Cl(-) > SO4 (2-). The obtained adsorbent can be used to overcome the problem of water filtration in rural areas. Moreover, as the nano-magnetite is coated on the sand, it avoids the problem of extraction of nanoparticles from treated water and can easily be removed by a simple filtration process.

  14. Adsorption isotherm studies of chromium (VI) from aqueous solutions using sol-gel hydrotalcite-like compounds.

    PubMed

    Ramos-Ramírez, Esthela; Ortega, Norma L Gutiérrez; Soto, Cesar A Contreras; Gutiérrez, Maria T Olguín

    2009-12-30

    In under-developed countries, industries such as paint and pigment manufacturing, leather tanning, chrome plating and textile processing, usually discharge effluents containing Cr(VI) and Cr(III) into municipal sanitary sewers. It has been reported that Cr(VI) acts as a powerful epithelial irritant and as a human carcinogen. In the present work, hydrotalcite-like compounds with a Mg/Al ratio=2 were synthesized by the sol-gel method. The hydrotalcite-like compounds and their corresponding thermally treated products were characterized by powder X-ray diffraction, infrared spectroscopy and N(2) adsorption. The hydrotalcite-like compounds and the heated solids were used as adsorbents for Cr(VI) in aqueous solutions. Adsorption isotherm studies of Cr(VI) from aqueous solution are described. The adsorbent capacity was determined using the Langmuir, Freundlich and Dubinin-Radushkevich adsorption isotherm models. The Cr(VI) adsorption isotherm data fit best to the Langmuir isotherm model. The maximum Cr(VI) uptake by hydrotalcite and the heated solids was determined using the Langmuir equation and was found to range between 26 and 29 mg Cr(VI)/g adsorbent.

  15. 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

  16. Adsorption modeling for off-gas treatment

    SciTech Connect

    Ladshaw, A.; Sharma, K.; Yiacoumi, S.; Tsouris, C.; De Paoli, D.W.

    2013-07-01

    Off-gas generated from the reprocessing of used nuclear fuel contains a mixture of several radioactive gases including {sup 129}I{sub 2}, {sup 85}Kr, HTO, and {sup 14}CO{sub 2}. Over the past few decades, various separation and recovery processes have been studied for capturing these gases. Adsorption data for gaseous mixtures of species can be difficult to determine experimentally. Therefore, procedures capable of predicting the adsorption behavior of mixtures need to be developed from the individual isotherms of each of the pure species. A particular isotherm model of interest for the pure species is the Generalized Statistical Thermodynamic Adsorption isotherm. This model contains an adjustable number of parameters and will therefore describe a wide range of adsorption isotherms for a variety of components. A code has been developed in C++ to perform the non-linear regression analysis necessary for the determination of the isotherm parameters, as well as the least number of parameters needed to describe an entire set of data. (authors)

  17. Isothermal Adsorption Measurement for the Development of High Performance Solid Sorption Cooling System

    NASA Astrophysics Data System (ADS)

    Saha, Bidyut Baran; Koyama, Shigeru; Alam, K. C. Amanul; Hamamoto, Yoshinori; Akisawa, Atsushi; Kashiwagi, Takao; Ng, Kim Choon; Chua, Hui Tong

    Interest in low-grade thermal heat powered solid sorption system using natural refrigerants has been increased. However, the drawbacks of these adsorption systems are their poor performance. The objective of this paper is to improve the performance of thermally powered adsorption cooling system by selecting new adsorbent-refrigerant pairs. Adsorption capacity of adsorbent-refrigerant pair depends on the thermophysical properties (pore size, pore volume and pore diameter) of adsorbent and isothermal characteristics of the adsorbent-refrigerant pair. In this paper, the thermophysical properties of three types of silica gels and three types of pitch based activated carbon fibers are determined from the nitrogen adsorption isotherms. The standard nitrogen gas adsorption/desorption measurements on various adsorbents at liquid nitrogen of temperature 77.4 K were performed. Surface area of each adsorbent was determined by the Brunauer, Emmett and Teller (BET) plot of nitrogen adsorption data. Pore size distribution was measured by the Horvath and Kawazoe (HK) method. Adsorption/desorption isotherm results showed that all three carbon fibers have no hysteresis and had better adsorption capacity in comparison with those of silica gels.

  18. Adsorption of arsenite and arsenate onto ferrihydrite under competitive conditions : kinetics, isotherm, and pH effect

    NASA Astrophysics Data System (ADS)

    Qi, P.; Pichler, T.

    2014-12-01

    Competitive adsorption of As(III) and As(V) onto ferrihydrite was investigated in both single and bi-component systems using batch experiments. The adsorption of As(III) was inhibited by the presence of As(V) over the whole pH range when compared to As(III) only conditions. As(V) was adsorbed to a similar extent with As(III) at low pH under competitive conditions. Isotherm studies also showed that As(V) significantly decreased the adsorption of As(III) at pH 5, while the presence of As(III) had a small effect on As(V) adsorption. The Freundlich isotherm equation was successfully fitted to both single and bi-component adsorption scenarios of As(III) and As(V). At the same time intervals in the first 2 h under competitive conditions, kinetics studies suggested that the amount of As(III) adsorbed in the presence of As(V) was reduced compared to the single component system at low pH. The effect of As(III) on the adsorption rate of As(V) was negligible. A pseudo-second-order model could be fitted perfectly to each species under both single and competitive conditions. The spectra of ferrihydrite with adsorbed As(III), As(V) or both As species have a similar shape by ATR-FTIR, indicating that competition may be at play.

  19. Kinetic and isotherm error optimization studies for adsorption of atrazine and imidacloprid on bark of Eucalyptus tereticornis L.

    PubMed

    Mandal, Abhishek; Singh, Neera

    2016-01-01

    The aim of this study was to establish the bark of Eucalyptus tereticornis L. (EB) as a low cost bio-adsorbent for the removal of imidacloprid and atrazine from aqueous medium. The pseudo-first-order (PFO), pseudo-second-order (PSO), Elovich and intra-particle diffusion (IPD) models were used to describe the kinetic data and rate constants were evaluated. Adsorption data was analysed using ten 2-, 3- and 4-parameter models viz. Freundlich, Jovanovic, Langmuir, Temkin, Koble-Corrigan, Redlich-Peterson, Sips, Toth, Radke-Prausnitz, and Fritz-Schluender isotherms. Six error functions were used to compute the best fit single component isotherm parameters by nonlinear regression analysis. The results showed that the sorption of atrazine was better explained by PSO model, whereas the sorption of imidacloprid followed the PFO kinetic model. Isotherm model optimization analysis suggested that the Freundlich along with Koble-Corrigan, Toth and Fritz-Schluender were the best models to predict atrazine and imidacloprid adsorption onto EB. Error analysis suggested that minimization of chi-square (χ(2)) error function provided the best determination of optimum parameter sets for all the isotherms.

  20. Rapid Adsorption of Copper(II) and Lead(II) by Rice Straw/Fe3O4 Nanocomposite: Optimization, Equilibrium Isotherms, and Adsorption Kinetics Study

    PubMed Central

    Khandanlou, Roshanak; Ahmad, Mansor B.; Fard Masoumi, Hamid Reza; Shameli, Kamyar; Basri, Mahiran; Kalantari, Katayoon

    2015-01-01

    Rice straw/magnetic nanocomposites (RS/Fe3O4-NCs) were prepared via co-precipitation method for removal of Pb(II) and Cu(II) from aqueous solutions. Response surface methodology (RSM) was utilized to find the optimum conditions for removal of ions. The effects of three independent variables including initial ion concentration, removal time, and adsorbent dosage were investigated on the maximum adsorption of Pb (II) and Cu (II). The optimum conditions for the adsorption of Pb(II) and Cu(II) were obtained (100 and 60 mg/L) of initial ion concentration, (41.96 and 59.35 s) of removal time and 0.13 g of adsorbent for both ions, respectively. The maximum removal efficiencies of Pb(II) and Cu(II) were obtained 96.25% and 75.54%, respectively. In the equilibrium isotherm study, the adsorption data fitted well with the Langmuir isotherm model. The adsorption kinetics was best depicted by the pseudo-second order model. Desorption experiments showed adsorbent can be reused successfully for three adsorption-desorption cycles. PMID:25815470

  1. Rapid adsorption of copper(II) and lead(II) by rice straw/Fe₃O₄ nanocomposite: optimization, equilibrium isotherms, and adsorption kinetics study.

    PubMed

    Khandanlou, Roshanak; Ahmad, Mansor B; Fard Masoumi, Hamid Reza; Shameli, Kamyar; Basri, Mahiran; Kalantari, Katayoon

    2015-01-01

    Rice straw/magnetic nanocomposites (RS/Fe3O4-NCs) were prepared via co-precipitation method for removal of Pb(II) and Cu(II) from aqueous solutions. Response surface methodology (RSM) was utilized to find the optimum conditions for removal of ions. The effects of three independent variables including initial ion concentration, removal time, and adsorbent dosage were investigated on the maximum adsorption of Pb (II) and Cu (II). The optimum conditions for the adsorption of Pb(II) and Cu(II) were obtained (100 and 60 mg/L) of initial ion concentration, (41.96 and 59.35 s) of removal time and 0.13 g of adsorbent for both ions, respectively. The maximum removal efficiencies of Pb(II) and Cu(II) were obtained 96.25% and 75.54%, respectively. In the equilibrium isotherm study, the adsorption data fitted well with the Langmuir isotherm model. The adsorption kinetics was best depicted by the pseudo-second order model. Desorption experiments showed adsorbent can be reused successfully for three adsorption-desorption cycles.

  2. Adsorption Isotherms for Xenon and Krypton using INL HZ-PAN and AgZ-PAN Sorbents

    SciTech Connect

    Troy G. Garn; Mitchell Greenhalgh; Veronica J. Rutledge; Jack D. Law

    2014-08-01

    The generation of adsorption isotherms compliments the scale-up of off-gas processes used to control the emission of encapsulated radioactive volatile fission and activation products released during Used Nuclear Fuel (UNF) reprocessing activities. A series of experiments were conducted to obtain capacity results for varying Kr and Xe gas concentrations using HZ-PAN and AgZ-PAN engineered form sorbents. Gas compositions for Kr ranged from 150-40,000 ppmv and 250-5020 ppmv for Xe in a helium balance. The experiments were all performed at 220 K at a flowrate of 50 sccm. Acquired capacities were then respectively fit to the Langmuir equation using the Langmuir linear regression method to obtain the equilibrium parameters Qmax and Keq. Generated experimental adsorption isotherms were then plotted with the Langmuir predicted isotherms to illustrate agreement between the two. The Langmuir parameters were provided for input into the OSPREY model to predict breakthrough of single component adsorption of Kr and Xe on HZ-PAN and AgZ-PAN sorbents at the experimental conditions tested. Kr and Xe capacities resulting from model breakthrough predictions were then compared to experimental capacities for model validation.

  3. Evaluation of theoretical and empirical water vapor sorption isotherm models for soils

    NASA Astrophysics Data System (ADS)

    Arthur, Emmanuel; Tuller, Markus; Moldrup, Per; de Jonge, Lis W.

    2016-01-01

    The mathematical characterization of water vapor sorption isotherms of soils is crucial for modeling processes such as volatilization of pesticides and diffusive and convective water vapor transport. Although numerous physically based and empirical models were previously proposed to describe sorption isotherms of building materials, food, and other industrial products, knowledge about the applicability of these functions for soils is noticeably lacking. We present an evaluation of nine models for characterizing adsorption/desorption isotherms for a water activity range from 0.03 to 0.93 based on measured data of 207 soils with widely varying textures, organic carbon contents, and clay mineralogy. In addition, the potential applicability of the models for prediction of sorption isotherms from known clay content was investigated. While in general, all investigated models described measured adsorption and desorption isotherms reasonably well, distinct differences were observed between physical and empirical models and due to the different degrees of freedom of the model equations. There were also considerable differences in model performance for adsorption and desorption data. While regression analysis relating model parameters and clay content and subsequent model application for prediction of measured isotherms showed promise for the majority of investigated soils, for soils with distinct kaolinitic and smectitic clay mineralogy predicted isotherms did not closely match the measurements.

  4. Effect of the endcapping of reversed-phase high-performance liquid chromatography adsorbents on the adsorption isotherm

    SciTech Connect

    Gritti, Fabrice; Guiochon, Georges A

    2005-09-01

    The retention mechanisms of n-propylbenzoate, 4-t ert-butylphenol, and caffeine on the endcapped Symmetry-C{sub 18} and the non-endcapped Resolve-C{sub 18} are compared. The adsorption isotherms were measured by frontal analysis (FA), using as the mobile phase mixtures of methanol or acetonitrile and water of various compositions. The isotherm data were modeled and the adsorption energy distributions calculated. The surface heterogeneity increases faster with decreasing methanol concentration on the non-endcapped than on the endcapped adsorbent. For instance, for methanol concentrations exceeding 30% (v/v), the adsorption of caffeine is accounted for by assuming three and two different types of adsorption sites on Resolve-C{sub 18} and Symmetry-C{sub 18}, respectively. This is explained by the effect of the mobile phase composition on the structure of the C{sub 18}-bonded layer. The bare surface of bonded silica appears more accessible to solute molecules at high water contents in the mobile phase. On the other hand, replacing methanol by a stronger organic modifier like acetonitrile dampens the differences between non-endcapped and endcapped stationary phase and decreases the degree of surface heterogeneity of the adsorbent. For instance, at acetonitrile concentrations exceeding 20%, the surface appears nearly homogeneous for the adsorption of caffeine.

  5. Effect of humic acid on the adsorption/desorption behavior of glyphosate on goethite. Isotherms and kinetics.

    PubMed

    Arroyave, Jeison Manuel; Waiman, Carolina C; Zanini, Graciela P; Avena, Marcelo J

    2016-02-01

    The effects of humic acid (HA) on the adsorption/desorption of glyphosate (Gly) on goethite were investigated under pseudo equilibrium conditions by adsorption isotherms and under kinetic conditions by ATR-FTIR spectroscopy. Isotherms reveal that the attachment of Gly is almost completely inhibited by HA molecules. The opposite effect is not observed: HA adsorption is not affected by the presence of Gly. ATR-FTIR allowed the simultaneous detection of adsorbed HA and Gly during kinetic runs, revealing that HA at the surface decreases markedly the adsorption rate of Gly likely as a result of a decreased availability of sites for Gly adsorption and because of electrostatic repulsion. In addition, HA in solution increases the desorption rate of Gly. The rate law for Gly desorption could be determined giving important insights on the desorption mechanism. The herbicide is desorbed by two parallel processes: i) a direct detachment from the surface, which is first order in adsorbed Gly; and ii) a ligand exchange with HA molecules, which is first order in adsorbed Gly and first order in dissolved HA. Rate constants for both processes were quantified, leading to half-lives of 3.7 h for the first process, and 1.4 h for the second process in a 400 mg L(-1) HA solution. These data are important for modeling the dynamics of glyphosate in environmentally relevant systems, such as soils and surface waters. PMID:26657085

  6. Effect of humic acid on the adsorption/desorption behavior of glyphosate on goethite. Isotherms and kinetics.

    PubMed

    Arroyave, Jeison Manuel; Waiman, Carolina C; Zanini, Graciela P; Avena, Marcelo J

    2016-02-01

    The effects of humic acid (HA) on the adsorption/desorption of glyphosate (Gly) on goethite were investigated under pseudo equilibrium conditions by adsorption isotherms and under kinetic conditions by ATR-FTIR spectroscopy. Isotherms reveal that the attachment of Gly is almost completely inhibited by HA molecules. The opposite effect is not observed: HA adsorption is not affected by the presence of Gly. ATR-FTIR allowed the simultaneous detection of adsorbed HA and Gly during kinetic runs, revealing that HA at the surface decreases markedly the adsorption rate of Gly likely as a result of a decreased availability of sites for Gly adsorption and because of electrostatic repulsion. In addition, HA in solution increases the desorption rate of Gly. The rate law for Gly desorption could be determined giving important insights on the desorption mechanism. The herbicide is desorbed by two parallel processes: i) a direct detachment from the surface, which is first order in adsorbed Gly; and ii) a ligand exchange with HA molecules, which is first order in adsorbed Gly and first order in dissolved HA. Rate constants for both processes were quantified, leading to half-lives of 3.7 h for the first process, and 1.4 h for the second process in a 400 mg L(-1) HA solution. These data are important for modeling the dynamics of glyphosate in environmentally relevant systems, such as soils and surface waters.

  7. Adsorption isotherms and kinetics of activated carbons produced from coals of different ranks.

    PubMed

    Purevsuren, B; Lin, Chin-Jung; Davaajav, Y; Ariunaa, A; Batbileg, S; Avid, B; Jargalmaa, S; Huang, Yu; Liou, Sofia Ya-Hsuan

    2015-01-01

    Activated carbons (ACs) from six coals, ranging from low-rank lignite brown coal to high-rank stone coal, were utilized as adsorbents to remove basic methylene blue (MB) from an aqueous solution. The surface properties of the obtained ACs were characterized via thermal analysis, N2 isothermal sorption, scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and Boehm titration. As coal rank decreased, an increase in the heterogeneity of the pore structures and abundance of oxygen-containing functional groups increased MB coverage on its surface. The equilibrium data fitted well with the Langmuir model, and adsorption capacity of MB ranged from 51.8 to 344.8 mg g⁻¹. Good correlation coefficients were obtained using the intra-particle diffusion model, indicating that the adsorption of MB onto ACs is diffusion controlled. The values of the effective diffusion coefficient ranged from 0.61 × 10⁻¹⁰ to 7.1 × 10⁻¹⁰ m² s⁻¹, indicating that ACs from lower-rank coals have higher effective diffusivities. Among all the ACs obtained from selected coals, the AC from low-rank lignite brown coal was the most effective in removing MB from an aqueous solution. PMID:25909729

  8. Kinetics and isotherm analysis of Tropaeoline 000 adsorption onto unsaturated polyester resin (UPR): a non-carbon adsorbent.

    PubMed

    Jain, Rajeev; Sharma, Pooja; Sikarwar, Shalini

    2013-03-01

    The presence of dyes in water is undesirable due to the toxicological impact of their entrance into the food chain. Owing to the recalcitrant nature of dyes to biological oxidation, a tertiary treatment like adsorption is required. In the present study, unsaturated polyester resin (UPR) has been used as a sorbent in the treatment of dye-contaminated water. Different concentrations of Tropaeoline 000 containing water were treated with UPR. The preliminary investigations were carried out by batch adsorption to examine the effects of pH, adsorbate concentration, adsorbent dosage, contact time, and temperature. A plausible mechanism for the ongoing adsorption process and thermodynamic parameters have also been obtained from Langmuir and Freundlich adsorption isotherm models. Thermodynamic parameter showed that the sorption process of Tropaeoline 000 onto activated carbon (AC) and UPR were feasible, spontaneous, and endothermic under studied conditions. The estimated values for (ΔG) are -10.48 × 10(3) and -6.098 × 10(3) kJ mol(-1) over AC and UPR at 303 K (30 °C), indicating towards a spontaneous process. The adsorption process followed pseudo-first-order model. The mass transfer property of the sorption process was studied using Lagergren pseudo-first-order kinetic models. The values of % removal and k (ad) for dye systems were calculated at different temperatures (303-323 K). The mechanism of the adsorption process was determined from the intraparticle diffusion model. PMID:22689095

  9. Adsorption isotherms, kinetics and thermodynamic studies towards understanding the interaction between cross-linked alginate-guar gum matrix and chymotrypsin.

    PubMed

    Woitovich Valetti, Nadia; Picó, Guillermo

    2016-02-15

    The adsorption kinetics of chymotrypsin, a pancreatic serine protease, onto an alginate-gum guar matrix cross-linked with epichlorohydrin has been performed using a batch-adsorption technique. The effect of various experimental parameters such as pH, salt presence, contact time and temperature were investigated. The pseudo-first-order and pseudo-second-order kinetic models were used to describe the kinetic data which shows that the adsorption of the enzyme followed the pseudo-second-order rate expression. The Langmuir, Freundlich and Hill adsorption isotherm models were applied to describe the equilibrium isotherms, and the isotherm constants were determined. It was found that Hill model was more suitable for our data because the isotherm data showed a sigmoidal behavior with the free enzyme concentration increasing in equilibrium. At 8°C and at pH 5.0, 1g hydrate matrix adsorbed about 7mg of chymotrypsin. In the desorption process 80% of the biological activity of chymotrypsin was recovered under the condition of 50mM phosphate buffer, pH 7.00-500mM NaCl. When successive cycles of adsorption/washing/desorption were performed, it was observed that the matrix remained functional until the fourth cycle of repeated batch enzyme adsorption. These results are important in terms of diminishing of cost and waste generation. PMID:26849187

  10. Adsorption isotherms, kinetics and thermodynamic studies towards understanding the interaction between cross-linked alginate-guar gum matrix and chymotrypsin.

    PubMed

    Woitovich Valetti, Nadia; Picó, Guillermo

    2016-02-15

    The adsorption kinetics of chymotrypsin, a pancreatic serine protease, onto an alginate-gum guar matrix cross-linked with epichlorohydrin has been performed using a batch-adsorption technique. The effect of various experimental parameters such as pH, salt presence, contact time and temperature were investigated. The pseudo-first-order and pseudo-second-order kinetic models were used to describe the kinetic data which shows that the adsorption of the enzyme followed the pseudo-second-order rate expression. The Langmuir, Freundlich and Hill adsorption isotherm models were applied to describe the equilibrium isotherms, and the isotherm constants were determined. It was found that Hill model was more suitable for our data because the isotherm data showed a sigmoidal behavior with the free enzyme concentration increasing in equilibrium. At 8°C and at pH 5.0, 1g hydrate matrix adsorbed about 7mg of chymotrypsin. In the desorption process 80% of the biological activity of chymotrypsin was recovered under the condition of 50mM phosphate buffer, pH 7.00-500mM NaCl. When successive cycles of adsorption/washing/desorption were performed, it was observed that the matrix remained functional until the fourth cycle of repeated batch enzyme adsorption. These results are important in terms of diminishing of cost and waste generation.

  11. Experimental studies of hydrogen on boron nitride: I. Adsorption isotherms of HD

    SciTech Connect

    Evans, M.D.; Sullivan, N.S.

    1995-09-01

    The authors report the results of measurements of adsorption isotherms of deuterium hydride (HD) adsorbed onto boron nitride. From this data they derive both the two-dimensional critical point temperatures (using Larher`s method) and the heat of adsorption for the first few layers of this system. These results are compared with similar measurements of HD adsorbed onto graphite and MgO. While substantial substeps within some adlayer steps are evident in the adsorption isotherms of HD on graphite and MgO and have been shown to indicate a two-dimensional liquid-solid transition within the layer, no substep is evident at the level of one percent of a step level for HD adsorbed onto BN.

  12. Activated carbon derived from carbon residue from biomass gasification and its application for dye adsorption: Kinetics, isotherms and thermodynamic studies.

    PubMed

    Maneerung, Thawatchai; Liew, Johan; Dai, Yanjun; Kawi, Sibudjing; Chong, Clive; Wang, Chi-Hwa

    2016-01-01

    In this work, activated carbon (AC) as an effective and low-cost adsorbent was successfully prepared from carbon residue (or char, one of the by-products from woody biomass gasification) via physical activation. The surface area of char was significantly increased from 172.24 to 776.46m(2)/g after steam activation at 900°C. The obtained activated carbons were then employed for the adsorption of dye (Rhodamine B) and it was found that activated carbon obtained from steam activation exhibited the highest adsorption capability, which is mainly attributed to the higher surface area and the abundance of hydroxyl (-OH) and carboxyl (-COOH) groups on the activated carbon surface. Moreover, it was also found that the adsorption capability significantly increased under the basic condition, which can be attributed to the increased electrostatic interaction between the deprotonated (negatively charged) activated carbon and dye molecules. Furthermore, the equilibrium data were fitted into different adsorption isotherms and found to fit well with Langmuir model (indicating that dye molecules form monolayer coverage on activated carbon) with a maximum monolayer adsorption capability of 189.83mg/g, whereas the adsorption kinetics followed the pseudo-second-order kinetics.

  13. Activated carbon derived from carbon residue from biomass gasification and its application for dye adsorption: Kinetics, isotherms and thermodynamic studies.

    PubMed

    Maneerung, Thawatchai; Liew, Johan; Dai, Yanjun; Kawi, Sibudjing; Chong, Clive; Wang, Chi-Hwa

    2016-01-01

    In this work, activated carbon (AC) as an effective and low-cost adsorbent was successfully prepared from carbon residue (or char, one of the by-products from woody biomass gasification) via physical activation. The surface area of char was significantly increased from 172.24 to 776.46m(2)/g after steam activation at 900°C. The obtained activated carbons were then employed for the adsorption of dye (Rhodamine B) and it was found that activated carbon obtained from steam activation exhibited the highest adsorption capability, which is mainly attributed to the higher surface area and the abundance of hydroxyl (-OH) and carboxyl (-COOH) groups on the activated carbon surface. Moreover, it was also found that the adsorption capability significantly increased under the basic condition, which can be attributed to the increased electrostatic interaction between the deprotonated (negatively charged) activated carbon and dye molecules. Furthermore, the equilibrium data were fitted into different adsorption isotherms and found to fit well with Langmuir model (indicating that dye molecules form monolayer coverage on activated carbon) with a maximum monolayer adsorption capability of 189.83mg/g, whereas the adsorption kinetics followed the pseudo-second-order kinetics. PMID:26512858

  14. Liquid phase adsorptions of Rhodamine B dye onto raw and chitosan supported mesoporous adsorbents: isotherms and kinetics studies

    NASA Astrophysics Data System (ADS)

    Inyinbor, A. A.; Adekola, F. A.; Olatunji, G. A.

    2016-04-01

    Irvingia gabonensis endocarp waste was charred (DNc) and subsequently coated with chitosan (CCDNc). Physicochemical characteristics of the two adsorbents were established, while Fourier transform infrared (FTIR), Scanning electron microscopy (SEM) and Brunauer-Emmett-Teller (BET) surface area methods were further employed for characterization. Efficiencies of the prepared adsorbents in the uptake of Rhodamine B (RhB) from aqueous effluent were investigated and adsorption data were tested using four isotherms and four kinetics models. The BET surface areas of the prepared adsorbent were 0.0092 and 4.99 m2/g for DNc and CCDNc, respectively, and maximum adsorption was recorded at pH between 3 and 4, respectively. While monolayer adsorption dominates the uptake of RhB onto DNc, uptake of RhB onto CCDNc was onto heterogeneous surface. The maximum monolayer adsorption capacities (q max) obtained from the Langmuir equation are 52.90 and 217.39 mg/g for DNc and CCDNc, respectively. Pseudo second order and Elovich kinetic models well described the kinetics of the two adsorption processes. The mean sorption energy (E) calculated from the D-R model and desorption efficiencies suggests that while the uptake of RhB onto DNc was physical in nature, for RhB-CCDNc system chemisorption dominates.

  15. 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

  16. Relation between Water Vapor Adsorption Isotherms and Dynamic Dehumidification Performances of Desiccant Rotor

    NASA Astrophysics Data System (ADS)

    Inoue, Koji; Matsuguma, Shingo; Jin, Wei-Li; Okano, Hiroshi; Teraoka, Yasutake; Hirose, Tsutomu

    Desiccant rotors with different water vapor adsorption properties were fabricated by the synthesis of silica gels inside the honeycomb matrices. Dynamic dehumidification performances of the rotors were measured under different conditions and they were discussed in relation to water vapor adsorption isotherms. At the reactivation air temperatures of 80 and 140 oC, the best dynamic performance was observed with the rotor on which the adsorbed amount of water vapor at lower relative humidity was highest. When the reactivation air temperature was 50 oC, on the other hand, the rotor of which the isotherm exhibited monotonic and nearly linear increase up to higher relative humidity was the most suitable. The normalized changes of absolute humidity and adsorbed amount were defined, and these phenomena were analyzed. When the dependences of both parameters against the relative humidity were similar, the rotor showed the best dehumidification performance.

  17. Linearised and non-linearised isotherm models optimization analysis by error functions and statistical means.

    PubMed

    Subramanyam, Busetty; Das, Ashutosh

    2014-01-01

    In adsorption study, to describe sorption process and evaluation of best-fitting isotherm model is a key analysis to investigate the theoretical hypothesis. Hence, numerous statistically analysis have been extensively used to estimate validity of the experimental equilibrium adsorption values with the predicted equilibrium values. Several statistical error analysis were carried out. In the present study, the following statistical analysis were carried out to evaluate the adsorption isotherm model fitness, like the Pearson correlation, the coefficient of determination and the Chi-square test, have been used. The ANOVA test was carried out for evaluating significance of various error functions and also coefficient of dispersion were evaluated for linearised and non-linearised models. The adsorption of phenol onto natural soil (Local name Kalathur soil) was carried out, in batch mode at 30 ± 20 C. For estimating the isotherm parameters, to get a holistic view of the analysis the models were compared between linear and non-linear isotherm models. The result reveled that, among above mentioned error functions and statistical functions were designed to determine the best fitting isotherm. PMID:25018878

  18. Isothermal blast wave model of supernova remnants

    NASA Technical Reports Server (NTRS)

    Solinger, A.; Buff, J.; Rappaport, S.

    1975-01-01

    The validity of the 'adiabatic' assumption in supernova-remnant calculations is examined, and the alternative extreme of an isothermal blast wave is explored. It is concluded that, because of thermal conductivity, the large temperature gradients predicted by the adiabatic model probably are not maintained in nature. Self-similar solutions to the hydrodynamic equations for an isothermal blast wave have been found and studied. These solutions are then used to determine the relationship between X-ray observations and inferred parameters of supernova remnants. A comparison of the present results with those for the adiabatic model indicates differences which are less than present observational uncertainties. It is concluded that most parameters of supernova remnants inferred from X-ray measurements are relatively insensitive to the specifics of the blast-wave model.

  19. Adsorption of methyl orange from aqueous solution by aminated pumpkin seed powder: Kinetics, isotherms, and thermodynamic studies.

    PubMed

    Subbaiah, Munagapati Venkata; Kim, Dong-Su

    2016-06-01

    Present research discussed the utilization of aminated pumpkin seed powder (APSP) as an adsorbent for methyl orange (MO) removal from aqueous solution. Batch sorption experiments were carried to evaluate the influence of pH, initial dye concentration, contact time, and temperature. The APSP was characterized by using Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). The experimental equilibrium adsorption data were fitted using two two-parameter models (Langmuir and Freundlich) and two three-parameter models (Sips and Toth). Langmuir and Sips isotherms provided the best model for MO adsorption data. The maximum monolayer sorption capacity was found to be 200.3mg/g based on the Langmuir isotherm model. The pseudo-first-order and pseudo-second-order model equations were used to analyze the kinetic data of the adsorption process and the data was fitted well with the pseudo-second-order kinetic model (R(2)>0.97). The calculated thermodynamic parameters such as ΔG(0), ΔH(0) and ΔS(0) from experimental data showed that the sorption of MO onto APSP was feasible, spontaneous and endothermic in the temperature range 298-318 K. The FTIR results revealed that amine and carboxyl functional groups present on the surface of APSP. The SEM results show that APSP has an irregular and porous surface which is adequate morphology for dye adsorption. Desorption experiments were carried to explore the feasibility of adsorbent regeneration and the adsorbed MO from APSP was desorbed using 0.1M NaOH with an efficiency of 93.5%. Findings of the present study indicated that APSP can be successfully used for removal of MO from aqueous solution. PMID:26921544

  20. Removal of water and iodine by solid sorbents: adsorption isotherms and kinetics

    SciTech Connect

    Lin, R.; Tavlarides, L.L.

    2013-07-01

    Tritium and iodine-129 are two major radioactive elements that are present in off-gases from spent fuel reprocessing plants. Adsorption by solid sorbents is the state-of-the-art technique for removal of these species from off-gases. Modeling and simulating adsorption processes require accurate adsorption equilibrium and kinetic data to permit reasonable estimates of process parameters. We have developed a continuous flow single-pellet adsorption system to gather accurate adsorption equilibrium and kinetic data for adsorption of water by molecular sieve 3A and for adsorption of iodine by silver exchanged mordenite. In this paper, the design of the water and iodine adsorption experimental systems are briefly described and results of water adsorption experiments are presented and discussed. Water uptake curves are fitted with the linear-driving force (LDF) model and the shrinking-core model to determine kinetic parameters. It is shown that the kinetics of water adsorption on zeolite 3A under current experimental conditions is controlled by both the external film resistance and the macro-pore diffusion and can be predicted by both the LDF model and the shrinking-core model with the former one performing slightly better. Preliminary results from iodine adsorption experiments will be presented in the conference.

  1. Modeling isothermal and non-isothermal flows in porous media

    NASA Astrophysics Data System (ADS)

    Mohseni Languri, Ehsan

    2011-12-01

    solutions obtained after applying the stress-continuity and stress-jump boundary conditions are found to work well at low porosities, which is in contradiction with the results achieved earlier by other researchers. The traditional approach of using averaged equations in the regions of sharp gradients in porous media to describe flow and transport is theoretically untenable and perhaps inaccurate. A novel ensemble averaging method is being proposed to test the accuracy of the volume averaged or smoothed description of flows in porous media in the regions of sharp gradients. In the new method, the flow in a certain arrangement of particles (called a realization) is averaged using a small unit cell, much smaller than the REV. Then such an averaged flow variable is further averaged over a whole gamut of randomly-generated particle realizations. First the accuracy of the ensemble averaging method was tested by comparing the permeability of an artificially generated porous medium obtained by the proposed method against the permeability predicted by some established theoretical models of permeability. The proposed method was found to be quite accurate. Later the ensemble average method was applied to the open-channel porous-medium interface region characterized by a sharp gradient in the flow velocities. It was discovered that the volume averaged description of such flows, characterized by the use of the Brinkman equation along with the stress-continuity and stress-jump conditions, is quite accurate for a range of Reynolds numbers. The non-isothermal transport during flow in porous media is examined next. The main focus in this area of research is the thermal dispersion term found in the heat transfer equation for single- and dual-scale porous media. Most of the previous efforts on modeling the heat transfer phenomena in porous media were devoted to isotropic porous media. However, for the anisotropic porous media widely in many industrial applications, not much research on the

  2. Suitability of adsorption isotherms for predicting the retention capacity of active slag filters removing phosphorus from wastewater.

    PubMed

    Pratt, C; Shilton, A

    2009-01-01

    Active slag filters are an emerging technology for removing phosphorus (P) from wastewater. A number of researchers have suggested that adsorption isotherms are a useful tool for predicting P retention capacity. However, to date the appropriateness of using isotherms for slag filter design remains unverified due to the absence of benchmark data from a full-scale, field filter operated to exhaustion. This investigation compared the isotherm-predicted P retention capacity of a melter slag with the P adsorption capacity determined from a full-scale, melter slag filter which had reached exhaustion after five years of successfully removing P from waste stabilization pond effluent. Results from the standard laboratory batch test showed that P adsorption correlated more strongly with the Freundlich Isotherm (R(2)=0.97, P<0.01) than the Langmuir Isotherm, a similar finding to previous studies. However, at a P concentration of 10 mg/L, typical of domestic effluent, the Freundlich equation predicted a retention capacity of 0.014 gP/kg slag; markedly lower than the 1.23 gP/kg slag adsorbed by the field filter. Clearly, the result generated by the isotherm bears no resemblance to actual field capacity. Scanning electron microscopy analysis revealed porous, reactive secondary minerals on the slag granule surfaces from the field filter which were likely created by weathering. This slow weathering effect, which generates substantial new adsorption sites, is not accounted for by adsorption isotherms rendering them ineffective in slag filter design. PMID:19403982

  3. Effect of cation type, alkyl chain length, adsorbate size on adsorption kinetics and isotherms of bromide ionic liquids from aqueous solutions onto microporous fabric and granulated activated carbons.

    PubMed

    Hassan, Safia; Duclaux, Laurent; Lévêque, Jean-Marc; Reinert, Laurence; Farooq, Amjad; Yasin, Tariq

    2014-11-01

    The adsorption from aqueous solution of imidazolium, pyrrolidinium and pyridinium based bromide ionic liquids (ILs) having different alkyl chain lengths was investigated on two types of microporous activated carbons: a fabric and a granulated one, well characterized in terms of surface chemistry by "Boehm" titrations and pH of point of zero charge measurements and of porosity by N2 adsorption at 77 K and CO2 adsorption at 273 K. The influence of cation type, alkyl chain length and adsorbate size on the adsorption properties was analyzed by studying kinetics and isotherms of eight different ILs using conductivity measurements. Equilibrium studies were carried out at different temperatures in the range [25-55 °C]. The incorporation of ILs on the AC porosity was studied by N2 adsorption-desorption measurements at 77 K. The experimental adsorption isotherms data showed a good correlation with the Langmuir model. Thermodynamic studies indicated that the adsorption of ILs onto activated carbons was an exothermic process, and that the removal efficiency increased with increase in alkyl chain length, due to the increase in hydrophobicity of long chain ILs cations determined with the evolution of the calculated octanol-water constant (Kow). The negative values of free energies indicated that adsorption of ILs with long chain lengths having hydrophobic cations was more spontaneous at the investigated temperatures.

  4. Investigation of simultaneous biosorption of copper(II) and chromium(VI) on dried Chlorella vulgaris from binary metal mixtures: Application of multicomponent adsorption isotherms

    SciTech Connect

    Aksu, Z.; Acikel, U.; Kutsal, T.

    1999-02-01

    Although the biosorption of single metal ions to various kinds of microorganisms has been extensively studied and the adsorption isotherms have been developed for only the single metal ion situation, very little attention has been given to the bioremoval and expression of adsorption isotherms of multimetal ions systems. In this study the simultaneous biosorption of copper(II) and chromium(VI) to Chlorella vulgaris from a binary metal mixture was studied and compared with the single metal ion situation in a batch stirred system. The effects of pH and single- and dual-metal ion concentrations on the equilibrium uptakes were investigated. In previous studies the optimum biosorption pH had been determined as 4.0 for copper(II) and as 2.0 for chromium(VI). Multimetal ion biosorption studies were performed at these two pH values. It was observed that the equilibrium uptakes of copper(II) or chromium(VI) ions were changed due to the biosorption pH and the presence of other metal ions. Adsorption isotherms were developed for both single- and dual-metal ions systems at these two pH values, and expressed by the mono- and multicomponent Langmuir and Freundlich adsorption models. Model parameters were estimated by nonlinear regression. It was seen that the adsorption equilibrium data fitted very well to the competitive Freundlich model in the concentration ranges studied.

  5. Description of Chemically and Thermally Treated Multi-Walled Carbon Nanotubes Using Sequential Decomposition of Adsorption Isotherms

    NASA Astrophysics Data System (ADS)

    Albesa, Alberto G.; Rafti, Matías; Vicente, José Luis

    2016-03-01

    The effect of wet acid oxidation by means of sulfuric/nitric acid mixtures, and high-temperature treatment of commercial arc-discharge synthesized multi-walled carbon nanotubes (MWCNTs) was studied. In order to analyze the adsorption capacities of differently treated MWCNTs, we employed a multistep method that considers separately different pressure ranges (zones) on the experimentally obtained isotherms. The method is based on simple gas isotherm measurements (N2, CO2, CH4, etc.). Low pressure ranges can be described using Dubinin’s model, while high pressure regimes can be fitted using different models such as BET multilayer and Freundlich equations. This analysis allows to elucidate how different substrate treatments (chemical and thermal) can affect the adsorbate-adsorbent interactions; moreover, theoretical description of adsorbate-adsorbate interactions can be improved if a combination of adsorption mechanisms are used instead of a unique model. The results hereby presented also show that, while MWCNTs are a promising material for storage applications, gas separation applications should carefully consider the effect of wide nanotube size distribution present on samples after activation procedures.

  6. Computer Modeling of Non-Isothermal Crystallization

    NASA Technical Reports Server (NTRS)

    Kelton, K. F.; Narayan, K. Lakshmi; Levine, L. E.; Cull, T. C.; Ray, C. S.

    1996-01-01

    A realistic computer model for simulating isothermal and non-isothermal phase transformations proceeding by homogeneous and heterogeneous nucleation and interface-limited growth is presented. A new treatment for particle size effects on the crystallization kinetics is developed and is incorporated into the numerical model. Time-dependent nucleation rates, size-dependent growth rates, and surface crystallization are also included. Model predictions are compared with experimental measurements of DSC/DTA peak parameters for the crystallization of lithium disilicate glass as a function of particle size, Pt doping levels, and water content. The quantitative agreement that is demonstrated indicates that the numerical model can be used to extract key kinetic data from easily obtained calorimetric data. The model can also be used to probe nucleation and growth behavior in regimes that are otherwise inaccessible. Based on a fit to data, an earlier prediction that the time-dependent nucleation rate in a DSC/DTA scan can rise above the steady-state value at a temperature higher than the peak in the steady-state rate is demonstrated.

  7. A family of lowered isothermal models

    NASA Astrophysics Data System (ADS)

    Gieles, Mark; Zocchi, Alice

    2015-11-01

    We present a family of self-consistent, spherical, lowered isothermal models, consisting of one or more mass components, with parametrized prescriptions for the energy truncation and for the amount of radially biased pressure anisotropy. The models are particularly suited to describe the phase-space density of stars in tidally limited, mass-segregated star clusters in all stages of their life-cycle. The models extend a family of isotropic, single-mass models by Gomez-Leyton and Velazquez, of which the well-known Woolley, King and Wilson (in the non-rotating and isotropic limit) models are members. We derive analytic expressions for the density and velocity dispersion components in terms of potential and radius, and introduce a fast model solver in PYTHON (LIMEPY), that can be used for data fitting or for generating discrete samples.

  8. Hemoglobin adsorption isotherm at the silica-water interface with evanescent wave cavity ring-down spectroscopy.

    PubMed

    Martin, W Blake; Mirov, Sergey; Martyshkin, Dmitri; Venugopalan, Ramakrishna; Shaw, Andrew M

    2005-01-01

    Evanescent wave cavity ring-down spectroscopy (EW-CRDS) is used to observe the adsorption isotherm for hemoglobin (Hb) from controlled urine samples to assess the potential for rapid diagnosis in hemoglobinuria. The absorbance of Hb at 425 nm is monitored using an alexandrite laser-pumped, room temperature, LiF:F2+** color-center pulsed laser. A minimum absorbance detection level of 2.57 x 10(-4) is achieved, corresponding to a minimum detectable concentration of Hb in urea of 5.8 nM. A multilayered Hb biofilm is formed, and a minimum of eight layers are required to model the adsorption isotherm, allowing for cooperative binding within the layers and extending 56 nm into the interface. A binding constant for Hb to silica 18.23+/-7.58 x 10(6) M is derived, and a binding constant for Hb to Hb in subsequent layers is determined to be 5.631+/-0.432 x 10(5) M. Stoichiometric binding coefficients of 1.530+/-0.981 for layer one and 1.792+/-0.162 for subsequent layers suggest that cooperative binding both to the silica surface and between the layers of the biofilm is important.

  9. Adsorption in sparse networks. 1: Cylinder model

    SciTech Connect

    Scherer, G.W.

    1998-06-15

    Materials with very low density, such as aerogels, are networks with polymers or chains of particles joined at nodes, where the spacing of the nodes is large compared to the thickness of the chains. In such a material, most of the solid surface has positive curvature, so condensation of an adsorbate is more difficult than condensation in a body containing cavities whose surfaces have negative curvature. A model is presented in which the network is represented by straight cylinders joined at nodes with coordination numbers 4, 6, or 12. The shape of the adsorbate/adsorptive interface is obtained for each network by minimizing its surface area. The adsorption behavior is found to depend on the ratio of the node separation, l, to the radius of the cylinders, a: if l/a exceeds a critical value (which depends on the coordination of the node), then the curvature of the adsorbate/adsorptive interface approaches zero while the adsorbate occupies a small fraction of the pore volume; if l/a is less than the critical value, then condensation occurs. Even in the latter case, interpretation of the adsorption isotherm in terms of cylindrical pores (as in the BJH model) yields apparent pore sizes much greater than the actual spacing of the nodes. In a companion paper, this model is applied to silica aerogels and found to give a good fit to both the adsorption and desorption curves with a single distribution of node spacings.

  10. Adsorption of malachite green by polyaniline-nickel ferrite magnetic nanocomposite: an isotherm and kinetic study

    NASA Astrophysics Data System (ADS)

    Patil, Manohar R.; Shrivastava, V. S.

    2014-11-01

    This work deals with the development of an efficient method for the removal of a MG (malachite green) dye from aqueous solution using polyaniline (PANI)-Nickel ferrite (NiFe2O4) magnetic nanocomposite. It is successfully synthesised in situ through self polymerisation of monomer aniline. Adsorptive removal studies are carried out for water soluble MG dye using PANI-Nickel ferrite magnetic nanocomposite in aqueous solution. Different parameters like dose of adsorbent, contact time, different initial conc., and pH have been studied to optimise reaction condition. It is concluded that adsorptive removal by PANI-Nickel ferrite magnetic nanocomposite is an efficient method for removing a MG dye from aqueous solution than work done before. The optimum conditions for the removal of the dye are initial concentration 30 mg l-1, adsorbent dose 5gm l-1 and pH 7. The adsorption capacity is found 4.09 mg g-1 at optimum condition 30 mg l-1. The adsorption followed pseudo-second-order kinetics. The experimental isotherm is found to fit with Langmuir equation. The prepared adsorbent is characterised by techniques SEM, EDS, XRD and VSM.

  11. Numerical determination of non-Langmuirian adsorption isotherms of ibuprofen enantiomers on Chiralcel OD column using ultraviolet-circular dichroism dual detector.

    PubMed

    Li, Hui; Jiang, Xiaoxiao; Xu, Wei; Chen, Yongtao; Yu, Weifang; Xu, Jin

    2016-02-26

    Competitive adsorption isotherm of ibuprofen enantiomers on Chiralcel OD stationary phase at 298K was determined by the application of inverse method. Transport dispersive (TD) chromatography model was used to describe mass balances of the enatiomers. Axial dispersion and mass transfer coefficients were estimated from a series of linear pulse experiments. It was found that the overloaded elution profile of total concentration of racemic ibuprofen cannot be satisfactorily fitted by substituting bi-Langmuir model, the most widely used isotherm model for enantiomers, into TD model and tuning the isotherm parameters. UV-CD dual detector setup was then applied to obtain the individual overloaded elution profiles of both enantiomers. The more informative experimental data revealed non-Langmuirian adsorption behavior of ibuprofen enantiomers on chiralcel OD stationary phase. Two analytical binary isotherm models, both accounting for adsorbate-adsorbate interactions and having the feature of inflection points, were then evaluated. A comparison between quadratic model and Moreau model showed that the former gives better fitting results. The six parameters involved in quadratic model were determined stepwisely. Three of them were first obtained by fitting overloaded elution profiles of S-ibuprofen. The other three were then acquired by fitting overloaded elution profiles of both enantiomers recorded by UV-CD dual detector for racemic ibuprofen. A further attempt was also made at reducing the number of quadratic model parameters. PMID:26846132

  12. Numerical determination of non-Langmuirian adsorption isotherms of ibuprofen enantiomers on Chiralcel OD column using ultraviolet-circular dichroism dual detector.

    PubMed

    Li, Hui; Jiang, Xiaoxiao; Xu, Wei; Chen, Yongtao; Yu, Weifang; Xu, Jin

    2016-02-26

    Competitive adsorption isotherm of ibuprofen enantiomers on Chiralcel OD stationary phase at 298K was determined by the application of inverse method. Transport dispersive (TD) chromatography model was used to describe mass balances of the enatiomers. Axial dispersion and mass transfer coefficients were estimated from a series of linear pulse experiments. It was found that the overloaded elution profile of total concentration of racemic ibuprofen cannot be satisfactorily fitted by substituting bi-Langmuir model, the most widely used isotherm model for enantiomers, into TD model and tuning the isotherm parameters. UV-CD dual detector setup was then applied to obtain the individual overloaded elution profiles of both enantiomers. The more informative experimental data revealed non-Langmuirian adsorption behavior of ibuprofen enantiomers on chiralcel OD stationary phase. Two analytical binary isotherm models, both accounting for adsorbate-adsorbate interactions and having the feature of inflection points, were then evaluated. A comparison between quadratic model and Moreau model showed that the former gives better fitting results. The six parameters involved in quadratic model were determined stepwisely. Three of them were first obtained by fitting overloaded elution profiles of S-ibuprofen. The other three were then acquired by fitting overloaded elution profiles of both enantiomers recorded by UV-CD dual detector for racemic ibuprofen. A further attempt was also made at reducing the number of quadratic model parameters.

  13. Study of the kinetics and the adsorption isotherm of cadmium(II) from aqueous solution using green algae (Ulva lactuca) biomass.

    PubMed

    Asnaoui, H; Laaziri, A; Khalis, M

    2015-01-01

    Batch experiments were conducted to study the adsorption of hazardous cadmium onto low-cost algae biomass in aqueous solution with respect to concentration of adsorbate, adsorbent dosage, contact time, solution pH and temperature. Langmuir and Freundlich adsorption models were applied to describe the equilibrium isotherms and the isotherm constants were determined. The activation energy of adsorption was also evaluated for the adsorption of cadmium onto Ulva lactuca biomass. Experimental data were tested in terms of biosorption kinetics using pseudo-first-order and pseudo-second-order kinetic models. The results showed that the biosorption processes of Cd(II) followed well pseudo-second-order kinetics. Langmuir and Freundlich models were applied to describe the biosorption isotherm of the metal ions by Ulva lactuca biomass. Langmuir model fitted the equilibrium data better than the Freundlich isotherm. The biosorption capacity of Ulva lactuca biomass for cadmium was found to be 3.02 mg/g at pH 5.60 min equilibrium time and 20 °C. The mean free energy which was calculated was 6.24 kJ/mol for Cd(II) biosorption, which shows that the adsorption is physical. The calculated thermodynamic parameters (ΔG0, ΔH0 and ΔS0) showed that the biosorption of Cd(II) onto Ulva lactuca biomass was feasible, spontaneous and exothermic under examined conditions. The results indicate that algae Ulva lactuca could be employed as a low-cost material for the removal of metal ions from aqueous solution. PMID:26524441

  14. Adsorption Model for Off-Gas Separation

    SciTech Connect

    Veronica J. Rutledge

    2011-03-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior and feedback loops. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes will provide substantial cost savings and many technical benefits. The specific fuel cycle separation process discussed in this report is the off-gas treatment system. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed in gPROMS software. Inputs include gas stream constituents, sorbent, and column properties, equilibrium and kinetic data, and inlet conditions. It models dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions for a multiple component gas stream. The simulation outputs component concentrations along the column length as a function of time from which the breakthrough data is obtained. It also outputs temperature along the column length as a function of time and pressure drop along the column length. Experimental data will be input into the adsorption model to develop a model specific for iodine adsorption on silver mordenite as well as model(s) specific for krypton and xenon adsorption. The model will be validated with experimental breakthrough curves. Another future off-gas modeling goal is to develop a model for the unit operation absorption. The off-gas models will be made available via the server or web for evaluation by customers.

  15. Evaluation of gaseous fluorocarbon adsorption isotherms on porous adsorbents under high pressure

    SciTech Connect

    Kaliappan, S.; Furuya, E.G.; Noll, K.E.; Chang, H.T.; Wang, H.C.

    1996-11-01

    In this study data have been collected to aid in the design of a control system that will remove fluorocarbons by adsorbing onto porous adsorbents. A bench scale experimental adsorption system had been designed using high accuracy MKS pressure transducers of 10,000 torr (two nos.) and a 100 torr connected to digital readout units. Tetrafluoromethane (CF{sub 4}) one of the fluorinated carbon family has been selected to evaluate the adsorption characteristics on porous adsorbents. The CF{sub 4} was charged to a sample reservoir in the test system at 200 psig pressure and at 22 C was allowed into an adsorption chamber at small increment of pressure rise. The pressure drop, using a Valydine PS 309 differential pressure gauge from the sample reservoir and the pressure buildup in the adsorption chamber were measured and the amount of CF{sub 4} adsorbed onto the adsorbents was calculated using ideal gas law. Various adsorbents, molecular sieve 13X, Silicagel (14 x 20), Beads Activated Carbon, Granular Activated Carbons PCB 6 x 16, BPL 4 x 10, F300, and F400 had been studied. It has been found that GAC-PCB 6 x 16 has the highest adsorbing capacity of 0.51 gm/gm at the conditions established. GAC-F300 had the second highest adsorbing capacity of 0.413 gm/gm, among all the adsorbents tested. The isotherms were analyzed using several equations employing both two parameters and three parameters. The relationship between the constants and physical properties of adsorbent solids and adsorbate molecules is discussed. The result of this study will be utilized to design a pressure swing fluorocarbon adsorption system that can be economically (using recycle of the collected fluorocarbons) applied to fluorocarbon removal in the electronic industry.

  16. Predicting Phase Diagram of the CaCl2-H2O Binary System from the BET Adsorption Isotherm

    SciTech Connect

    Ally, Moonis Raza

    2008-01-01

    A recent publication in Fluid Phase Equilibria by Zeng (Zeng, Zhou et al. 2007) claimed remarkable accuracy in predicting the solubility of CaCl2-H2O solutions with the Brunaruer-Emett-Teller (BET) model parameters. Their approach necessarily requires prior knowledge of equilibrium water vapor pressures above saturated solutions as a function of temperature for the hydrates of CaCl2 that exist under those conditions. However, the intrinsic BET model does not require prior knowledge of such solubility data that the approach of (Zeng, Zhou et al. 2007) is dependent upon. This paper highlights the differences between the two approaches and covers a much wider range of compositions and temperatures than is done by (Zeng, Zhou et al. 2007). The statistical mechanical description of multilayer adsorption culminating in the BET adsorption isotherm for aqueous electrolytes as developed by Ally and Braunstein (Ally and Braunstein 1993) is used to predict the liquidus behavior of CaCl2-H2O across the entire composition range (from the melting point of pure water to the melting point of anhydrous calcium chloride), including possible metastable crystalline phases. The method requires as input the two BET parameters r, the statistically averaged number of adsorption sites and ε, the energy of adsorption of water in excess of the energy of condensation of pure water. Usually it suffices to keep r and ε constant, typically evaluated at 298.15 K, but in the case of CaCl2-H2O, it is found that both r and ε must be considered temperature dependent in order to predict the liquidus curve, eutectic and peritectic points with reasonable accuracy over the large temperature and compositional range for this binary system.

  17. A unifying model for adsorption and nucleation of vapors on solid surfaces.

    PubMed

    Laaksonen, Ari

    2015-04-23

    Vapor interaction with solid surfaces is traditionally described with adsorption isotherms in the undersaturated regime and with heterogeneous nucleation theory in the supersaturated regime. A class of adsorption isotherms is based on the idea of vapor molecule clustering around so-called active sites. However, as the isotherms do not account for the surface curvature effects of the clusters, they predict an infinitely thick adsorption layer at saturation and do not recognize the existence of the supersaturated regime. The classical heterogeneous nucleation theory also builds on the idea of cluster formation, but describes the interactions between the surface and the cluster with a single parameter, the contact angle, which provides limited information compared with adsorption isotherms. Here, a new model of vapor adsorption on nonporous solid surfaces is derived. The basic assumption is that adsorption proceeds via formation of molecular clusters, modeled as liquid caps. The equilibrium of the individual clusters with the vapor phase is described with the Frenkel-Halsey-Hill (FHH) adsorption theory modified with the Kelvin equation that corrects for the curvature effect on vapor pressure. The new model extends the FHH adsorption isotherm to be applicable both at submonolayer surface coverages and at supersaturated conditions. It shows good agreement with experimental adsorption data from 12 different adsorbent-adsorbate systems. The model predictions are also compared against heterogeneous nucleation data, and they show much better agreement than predictions of the classical heterogeneous nucleation theory. PMID:25831213

  18. Adsorption of fluoride to UiO-66-NH2 in water: Stability, kinetic, isotherm and thermodynamic studies.

    PubMed

    Lin, Kun-Yi Andrew; Liu, Yu-Ting; Chen, Shen-Yi

    2016-01-01

    To provide safe drinking water, fluoride in water must be removed and adsorption processes appear to be the most widely used method. Metal organic frameworks (MOFs) represent a new class of adsorbents that have been used in various adsorption applications. To study the adsorption mechanism of fluoride to MOFs in water and obtain related adsorption parameters, we synthesized a zirconium-based MOF with a primary amine group on its ligand, named UiO-66-NH2. The kinetics, adsorption isotherm and thermodynamics of fluoride adsorption to UiO-66-NH2 were investigated. The crystalline structure of UiO-66-NH2 remained intact and the local structure of zirconium in UiO-66-NH2 did not change significantly after being exposed to fluoride. The kinetics of the fluoride adsorption in UiO-66-NH2 could be well represented by the pseudo second order rate law. The enthalpy of the adsorption indicates that the F(-) adsorption to UiO-66-NH2 was classified as a physical adsorption. However, the comparison between the adsorption capacities of UiO-66-NH2 and UiO-66 suggests that the fluoride adsorption to UiO-66-NH2 might primarily involve a strong interaction between F(-) and the metal site. The fluoride adsorption capacity of UiO-66-NH2 was found to decrease when pH>7. While the presence of chloride/bromide ions did not noticeably change the adsorption capacity of UiO-66-NH2, the ionic surfactants slightly affected the adsorption capacity of UiO-66-NH2. These findings provide insights to further optimize the adsorption process for removal of fluoride using zirconium-based MOFs. PMID:26397913

  19. Modeling adsorption with lattice Boltzmann equation

    PubMed Central

    Guo, Long; Xiao, Lizhi; Shan, Xiaowen; Zhang, Xiaoling

    2016-01-01

    The research of adsorption theory has recently gained renewed attention due to its critical relevance to a number of trending industrial applications, hydrogen storage and shale gas exploration for instance. The existing theoretical foundation, laid mostly in the early twentieth century, was largely based on simple heuristic molecular interaction models and static interaction potential which, although being insightful in illuminating the fundamental mechanisms, are insufficient for computations with realistic adsorbent structure and adsorbate hydrodynamics, both critical for real-life applications. Here we present and validate a novel lattice Boltzmann model incorporating both adsorbate-adsorbate and adsorbate-adsorbent interactions with hydrodynamics which, for the first time, allows adsorption to be computed with real-life details. Connection with the classic Ono-Kondo lattice theory is established and various adsorption isotherms, both within and beyond the IUPAC classification are observed as a pseudo-potential is varied. This new approach not only enables an important physical to be simulated for real-life applications, but also provides an enabling theoretical framework within which the fundamentals of adsorption can be studied. PMID:27256325

  20. Modeling adsorption with lattice Boltzmann equation.

    PubMed

    Guo, Long; Xiao, Lizhi; Shan, Xiaowen; Zhang, Xiaoling

    2016-01-01

    The research of adsorption theory has recently gained renewed attention due to its critical relevance to a number of trending industrial applications, hydrogen storage and shale gas exploration for instance. The existing theoretical foundation, laid mostly in the early twentieth century, was largely based on simple heuristic molecular interaction models and static interaction potential which, although being insightful in illuminating the fundamental mechanisms, are insufficient for computations with realistic adsorbent structure and adsorbate hydrodynamics, both critical for real-life applications. Here we present and validate a novel lattice Boltzmann model incorporating both adsorbate-adsorbate and adsorbate-adsorbent interactions with hydrodynamics which, for the first time, allows adsorption to be computed with real-life details. Connection with the classic Ono-Kondo lattice theory is established and various adsorption isotherms, both within and beyond the IUPAC classification are observed as a pseudo-potential is varied. This new approach not only enables an important physical to be simulated for real-life applications, but also provides an enabling theoretical framework within which the fundamentals of adsorption can be studied. PMID:27256325

  1. Thermodynamic model for surfactant adsorption: Topical report. [Decyltrimethylammonium bromide

    SciTech Connect

    Woodbury, G.W. Jr.; Noll, L.A.

    1987-01-01

    A simple, semi-empirical thermodynamic model was constructed for the adsorption of solutions of surfactants onto solid surfaces. Essentially a modified finite-layer BET theory, the model is complete in that it predicts all surface thermodynamic properties. The properties of bulk solutions are considered in an exact way, and the availability of bulk thermodynamic properties is assumed. The theory has been applied satisfactorily to both the adsorption isotherm and the heat of adsorption curve for the adsorption of decyltrimethylammonium bromide (DTAB) on silica gel. In this system, the observed adsorption which occurs above the critical micelle concentration (CMC) depends on the detailed behavior of the bulk thermodynamic properties; since the measured surface properties are sensitive to bulk properties, the latter must be accounted for accurately. DTAB is the only reported surfactant system, for which both the isotherm and the heat have been measured and for which the bulk solution properties are known. A critical test of the theory awaits more data of this type; however, the theory has been tested against isotherms measured by Scamehorn, et al., and has been found to fit within experimental error below the CMC. There are many areas in which the adsorption of surfactants is of practical importance such as minerals processing, lubrication, and enhanced oil recovery. The theory should prove useful to all of these areas. In the scope of enhanced oil recovery, this theory is intended to be developed into an adsorption module for a reservoir simulator for surfactant-mineral systems whose behavior is too complex to be modeled by Henry's law or even a Langmuir isotherm. 15 refs., 6 figs., 2 tabs.

  2. Highly efficient ultrasonic-assisted removal of Hg(II) ions on graphene oxide modified with 2-pyridinecarboxaldehyde thiosemicarbazone: Adsorption isotherms and kinetics studies.

    PubMed

    Tadjarodi, Azadeh; Moazen Ferdowsi, Somayeh; Zare-Dorabei, Rouholah; Barzin, Ahmad

    2016-11-01

    A novel adsorbent, based on modifying graphene oxide (GO) chemically with 2-pyridinecarboxaldehyde thiosemicarbazone (2-PTSC) as ligand, was designed by facile process for removal of Hg(II) from aqueous solution. Characterization of the adsorbent was performed using various techniques, such as FT-IR, XRD, XPS, SEM and AFM analysis. The adsorption capacity was affected by variables such as adsorbent dosage, pH solution, Hg(2+) initial concentration and sonicating time. These variables were optimized by rotatable central composite design (CCD) under response surface methodology (RSM). The predictive model for Hg(II) adsorption was constructed and applied to find the best conditions at which the responses were maximized. In this conditions, the adsorption capacity of this adsorbent for Hg(2+) ions was calculated to be 309mgg(-1) that was higher than that of GO. Appling the ultrasound power combined with adsorption method was very efficient in shortening the removal time of Hg(2+) ions by enhancing the dispersion of adsorbent and metal ions in solution and effective interactions among them. The adsorption process was well described by second-order kinetic and Langmuir isotherm model in which the maximum adsorption capacity (Qm) was found to be 555mgg(-1) for adsorption of Hg(2+) ions over the obtained adsorbent. The performance of adsorbent was examined on the real wastewaters and confirmed the applicability of adsorbent for practical applications. PMID:27245963

  3. Use of lipophilic ion adsorption isotherms to determine the surface area and the monolayer capacity of a chromatographic packing, as well as the thermodynamic equilibrium constant for its adsorption.

    PubMed

    Cecchi, T

    2005-04-29

    A method that champions the approaches of two independent research groups, to quantitate the chromatographic stationary phase surface available for lipophilic ion adsorption, is presented. For the first time the non-approximated expression of the electrostatically modified Langmuir adsorption isotherm was used. The non approximated Gouy-Chapman (G-C) theory equation was used to give the rigorous surface potential. The method helps model makers, interested in ionic interactions, determine whether the potential modified Langmuir isotherm can be linearized, and, accordingly, whether simplified retention equations can be properly used. The theory cultivated here allows the estimates not only of the chromatographically accessible surface area, but also of the thermodynamic equilibrium constant for the adsorption of the amphiphile, the standard free energy of its adsorption, and the monolayer capacity of the packing. In addition, it establishes the limit between a theoretical and an empirical use of the Freundlich isotherm to determine the surface area. Estimates of the parameters characterising the chromatographic system are reliable from the physical point of view, and this greatly validates the present comprehensive approach.

  4. Evaluation of lead(II) immobilization by a vermicompost using adsorption isotherms and IR spectroscopy.

    PubMed

    Carrasquero-Durán, Armando; Flores, Iraima

    2009-02-01

    The immobilization of lead ions by a vermicompost with calcite added was evaluated by adsorption isotherms and the results were explained on basis of the pH dependent surface charge and by IR spectroscopy. The results showed maximum adsorption values between 113.6 mg g(-1) (33 degrees C) and 123.5mg g(-1) (50 degrees C). The point of zero net charge (PZC) was 7.5+/-0.1, indicating the presence of a positive surface charge at the pH of batch experiments. The differences in the IR spectra at pH 3.8 and 7.0 in the region from 1800 to 1300 cm(-1), were interpreted on the basis of the carboxyl acid ionization, that reduced the band intensity around 1725 cm(-1), producing signals at 1550 cm(-1) and 1390 cm(-1) of carboxylate groups. Similar changes were detected at pH 3.8 when Pb2+ was present suggesting that the ion complexation takes place by a cationic exchange equilibrium, between the protons and Pb2+ ions.

  5. Isotherm, kinetic, and thermodynamic studies on Hg(II) adsorption from aqueous solution by silica- multiwall carbon nanotubes.

    PubMed

    Saleh, Tawfik A

    2015-11-01

    Silica combined with 2% multiwall carbon nanotubes (SiO2-CNT) was synthesized and characterized. Its sorption efficacy was investigated for the Hg(II) removal from an aqueous solution. The effect of pH on the percentage removal by the prepared material was examined in the range from 3 to 7. The adsorption kinetics were well fitted by using a pseudo-second-order model at various initial Hg(II) concentrations with R (2) of >0.99. The experimental data were plotted using the interparticle diffusion model, which indicated that the interparticle diffusion is not the only rate-limiting step. The data is well described by the Freundlich isotherm equation. The activation energy (Ea) for adsorption was 12.7 kJ mol(-1), indicating the process is to be physisorption. Consistent with an endothermic process, an increase in the temperature resulted in increasing mercury removal with a ∆H(o) of 13.3 kJ/mol and a ∆S(o) 67.5 J/mol K. The experimental results demonstrate that the combining of silica and nanotubes is a promising alternative material, which can be used to remove the mercury from wastewaters. PMID:26087931

  6. Isotherm, kinetic, and thermodynamic studies on Hg(II) adsorption from aqueous solution by silica- multiwall carbon nanotubes.

    PubMed

    Saleh, Tawfik A

    2015-11-01

    Silica combined with 2% multiwall carbon nanotubes (SiO2-CNT) was synthesized and characterized. Its sorption efficacy was investigated for the Hg(II) removal from an aqueous solution. The effect of pH on the percentage removal by the prepared material was examined in the range from 3 to 7. The adsorption kinetics were well fitted by using a pseudo-second-order model at various initial Hg(II) concentrations with R (2) of >0.99. The experimental data were plotted using the interparticle diffusion model, which indicated that the interparticle diffusion is not the only rate-limiting step. The data is well described by the Freundlich isotherm equation. The activation energy (Ea) for adsorption was 12.7 kJ mol(-1), indicating the process is to be physisorption. Consistent with an endothermic process, an increase in the temperature resulted in increasing mercury removal with a ∆H(o) of 13.3 kJ/mol and a ∆S(o) 67.5 J/mol K. The experimental results demonstrate that the combining of silica and nanotubes is a promising alternative material, which can be used to remove the mercury from wastewaters.

  7. Applications and limits of theoretical adsorption models for predicting the adsorption properties of adsorbents.

    PubMed

    Park, Hyun Ju; Nguyen, Duc Canh; Na, Choon-Ki; Kim, Chung-il

    2015-01-01

    The objective of this study is to evaluate the applicability of adsorption models for predicting the properties of adsorbents. The kinetics of the adsorption of NO3- ions on a PP-g-AA-Am non-woven fabric have been investigated under equilibrium conditions in both batch and fixed bed column processes. The adsorption equilibrium experiments in the batch process were carried out under different adsorbate concentration and adsorbent dosage conditions and the results were analyzed using adsorption isotherm models, energy models, and kinetic models. The results of the analysis indicate that the adsorption occurring at a fixed adsorbate concentration with a varying adsorbent dosage occur more easily compared to those under a fixed adsorbent dosage with a varying adsorbate concentration. In the second part of the study, the experimental data obtained using fixed bed columns were fit to Bed Depth Service Time, Bohart-Adams, Clark, and Wolborska models, to predict the breakthrough curves and determine the column kinetic parameters. The adsorption properties of the NO3- ions on the PP-g-AA-Am non-woven fabric were differently described by different models for both the batch and fixed bed column process. Therefore, it appears reasonable to assume that the adsorption properties were dominated by multiple mechanisms, depending on the experimental conditions.

  8. Kinetic and isotherm studies of adsorption and biosorption processes in the removal of phenolic compounds from aqueous solutions: comparative study

    PubMed Central

    2013-01-01

    The phenolic compounds are known by their carcinogenicity and high toxicity as well as creating unpleasant taste and odor in water resources. The present study develops a cost-effective technology for the treatment of water contaminated with phenolic compounds, including Phenol (Ph), 2-chlorophenol (2-CP), and 4-chlorophenol (4-CP). So, two sorbents, rice bran ash (RBA) and biomass of brown algae, Cystoseiraindica, were used and results were compared with the commercially granular activated carbon (GAC). The phenolic compounds were determined using a high performance liquid chromatography (HPLC) under batch equilibrium conditions. The effects of contact time, pH, initial adsorbate concentration, and adsorbent dosages on the removal efficiency were studied. The adsorption data were simulated by isotherm and kinetic models. Results indicated that RBA and GAC had the lowest efficiency for the removal of 2-CP, while the order of removal efficiency for C. indica biomass was as follows: 2-CP > 4-CP > phenol. The efficiency of GAC was higher than those of other adsorbents for all of the phenolic compounds. Furthermore, the adsorption capacity of RBA was found to be higher than that of C. indica biomass. The optimal initial pH for the removal of phenol, 2-CP and 4-CP was determined to be 5, 7, and 7 for RBA, GAC, and algal biomass, respectively. Kinetic studies suggested that the pseudo-second order best fitted the kinetic data. PMID:24355013

  9. Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: isotherms, structural analysis, and assessment of ideal adsorbed solution theory.

    PubMed

    Bai, Peng; Tsapatsis, Michael; Siepmann, J Ilja

    2012-11-01

    Configurational-bias Monte Carlo (CBMC) simulations in the isobaric-isothermal version of the Gibbs ensemble (GE) were carried out to probe the adsorption from aqueous solutions of methanol and/or ethanol onto silicalite-1. This methodology does require neither specification of the chemical potential nor any reference to activity models based on experimental data. The CBMC-GE methodology can be applied to the complete range of mixture compositions from pure water to pure alcohols and can also be used when multiple solute types are present at high concentration. The simulations demonstrate high selectivities for the alcohols (α(ethanol) > α(methanol)) almost over the entire composition range. The ideal adsorbed solution theory is found to substantially underpredict the amount of sorbed water and leads to very large errors for low alcohol solution concentrations. The simulations indicate that, at lower loadings, the adsorbed alcohol molecules can serve as seeds for water adsorption but, at higher loadings, alcohols displace water molecules from their preferred region.

  10. Modeling high adsorption capacity and kinetics of organic macromolecules on super-powdered activated carbon.

    PubMed

    Matsui, Yoshihiko; Ando, Naoya; Yoshida, Tomoaki; Kurotobi, Ryuji; Matsushita, Taku; Ohno, Koichi

    2011-02-01

    The capacity to adsorb natural organic matter (NOM) and polystyrene sulfonates (PSSs) on small particle-size activated carbon (super-powdered activated carbon, SPAC) is higher than that on larger particle-size activated carbon (powdered-activated carbon, PAC). Increased adsorption capacity is likely attributable to the larger external surface area because the NOM and PSS molecules do not completely penetrate the adsorbent particle; they preferentially adsorb near the outer surface of the particle. In this study, we propose a new isotherm equation, the Shell Adsorption Model (SAM), to explain the higher adsorption capacity on smaller adsorbent particles and to describe quantitatively adsorption isotherms of activated carbons of different particle sizes: PAC and SPAC. The SAM was verified with the experimental data of PSS adsorption kinetics as well as equilibrium. SAM successfully characterized PSS adsorption isotherm data for SPACs and PAC simultaneously with the same model parameters. When SAM was incorporated into an adsorption kinetic model, kinetic decay curves for PSSs adsorbing onto activated carbons of different particle sizes could be simultaneously described with a single kinetics parameter value. On the other hand, when SAM was not incorporated into such an adsorption kinetic model and instead isotherms were described by the Freundlich model, the kinetic decay curves were not well described. The success of the SAM further supports the adsorption mechanism of PSSs preferentially adsorbing near the outer surface of activated carbon particles. PMID:21172719

  11. Dye adsorption of cotton fabric grafted with PPI dendrimers: Isotherm and kinetic studies.

    PubMed

    Salimpour Abkenar, Samera; Malek, Reza Mohammad Ali; Mazaheri, Firouzmehr

    2015-11-01

    In this research, the cotton fabrics grafted with two generations of the poly(propylene imine) dendrimers were applied to adsorb textile dyes from aqueous solutions. Direct Red 80 (anionic dye), Disperse Yellow 42 (nonionic dye) and Basic Blue 9 (cationic dye) were selected as model dyes. The effect of various experimental parameters such as initial concentration of dyes, charge of dyes molecule, salt and pH was investigated on the adsorption process. Furthermore, kinetics and equilibrium of the adsorption process on the grafted samples were studied. It was found that maximum adsorption of anionic and disperse dyes took place at around pH 3, while cationic dye could be adsorbed at around pH 11. The Langmuir equation was able to describe the mechanism of dyes adsorption. In addition, the second-order equation was found to be fit with the kinetics data. Interestingly, it seems that the dye adsorption of the grafted fabrics is strongly pH dependent. PMID:26292774

  12. Dye adsorption of cotton fabric grafted with PPI dendrimers: Isotherm and kinetic studies.

    PubMed

    Salimpour Abkenar, Samera; Malek, Reza Mohammad Ali; Mazaheri, Firouzmehr

    2015-11-01

    In this research, the cotton fabrics grafted with two generations of the poly(propylene imine) dendrimers were applied to adsorb textile dyes from aqueous solutions. Direct Red 80 (anionic dye), Disperse Yellow 42 (nonionic dye) and Basic Blue 9 (cationic dye) were selected as model dyes. The effect of various experimental parameters such as initial concentration of dyes, charge of dyes molecule, salt and pH was investigated on the adsorption process. Furthermore, kinetics and equilibrium of the adsorption process on the grafted samples were studied. It was found that maximum adsorption of anionic and disperse dyes took place at around pH 3, while cationic dye could be adsorbed at around pH 11. The Langmuir equation was able to describe the mechanism of dyes adsorption. In addition, the second-order equation was found to be fit with the kinetics data. Interestingly, it seems that the dye adsorption of the grafted fabrics is strongly pH dependent.

  13. Numerical Model for Isothermal and Non-Isothermal Crystallization of Liquids and Glasses

    NASA Technical Reports Server (NTRS)

    Kelton, K. F.

    1993-01-01

    A new numerical model of isothermal and non-isothermal first order phase transformations, such as the crystallization of liquids and glasses, is presented. This model computes directly the volume fraction transformed, taking into account time-dependent nucleation rates and cluster-size-dependent growth velocities. The model is applied to the crystallization of lithium disilicate glass, using the appropriate kinetic and thermodynamic parameters. The model is used (1) to determine the validity of common methods for computing the volume fraction transformed as a function of time in isothermal experiments when a time-dependent nucleation rate is expected, (2) to simulate non-isothermal differential scanning calorimetry (DSC) studies of glass devitrification as a function of scan rate, and (3) to compute the effect of preannealing on the DSC peak parameters. A novel behavior of the nucleation rate with scan rate is predicted, arising because the relaxation of the cluster distribution cannot be described by a single relaxation time. Comparisons of the calculations with experimental data on this glass demonstrate the validity of the model.

  14. Optimizing available phosphorus in calcareous soils fertilized with diammonium phosphate and phosphoric acid using Freundlich adsorption isotherm.

    PubMed

    Naeem, Asif; Akhtar, Muhammad; Ahmad, Waqar

    2013-01-01

    In calcareous soils, phosphorus (P) retention and immobilization take place due to precipitation and adsorption. Since soil pH is considered a major soil variable affecting the P sorption, an acidic P fertilizer could result in low P adsorption compared to alkaline one. Therefore, P adsorption from DAP and phosphoric acid (PA) required to produce desired soil solution P concentration was estimated using Freundlich sorption isotherms. Two soils from Faisalabad and T. T. Singh districts were spiked with 0, 10, and 20 % CaCO3 for 15 days. Freundlich adsorption isotherms (P = aC(b/a)) were constructed, and theoretical doses of PA and DAP to develop a desired soil solution P level (i.e., 0.20 mg L(-1)) were calculated. It was observed that P adsorption in soil increased with CaCO3. Moreover, at all the levels of CaCO3, P adsorption from PA was lower compared to that from DAP in both the soils. Consequently, lesser quantity of PA was required to produce desired solution P, 0.2 mg L(-1), compared to DAP. However, extrapolating the developed relationship between soil CaCO3 contents and quantity of fertilizer to other similar textured soils needs confirmation. PMID:24307878

  15. The Republic of the Philippines coalbed methane assessment: based on seventeen high pressure methane adsorption isotherms

    USGS Publications Warehouse

    Flores, Romeo M.; Stricker, Gary D.; Papasin, Ramon F.; Pendon, Ronaldo R.; del Rosario, Rogelio A.; Malapitan, Ruel T.; Pastor, Michael S.; Altomea, Elmer A.; Cuaresma, Federico; Malapitan, Armando S.; Mortos, Benjamin R.; Tilos, Elizabeth N.

    2006-01-01

    Introduction: The Republic of the Philippines has some 19 coal districts that contain coal deposits ranging from Eocene to Pleistocene in age. These coal districts include: (1) Catanduanes (Eocene); (2) Cebu, Zamboanga Sibuguey, Bukidnon, Maguindanao, Sarangani, and Surigao (Oligocene to Miocene); (3) Batan Island, Masbate, Semirara (including Mindoro), and Quezon-Polilio (lower-upper Miocene); (4) Davao, Negros, and Sorsogon (middle-upper Miocene); (5) Cotabato (lower Miocene-lower Pliocene), Cagayan-Isabella, and Quirino (upper Miocene-Pliocene); (6) Sultan Kudarat (upper Miocene-Pleistocene); and (7) Samar-Leyte (lower Pliocene-Pleistocene). In general, coal rank is directly related to the age of the deposits - for example, the Eocene coal is semi-anthracite and the Pliocene-Pleistocene coal is lignite. Total coal resources in these 19 coal districts, which are compiled by the Geothermal and Coal Resources Development Division (GCRDD) of the Department of Energy of the Philippines, are estimated at a minimum of 2,268.4 million metric tonnes (MMT) (approximately 2.3 billion metric tones). The largest resource (550 MMT) is the subbituminous coal in the Semirara (including Mindoro) coal district, and the smallest (0.7 MMT) is the lignite-subbituminous coal in the Quirino coal district. The combined lignite and subbituminous coal resources, using the classification by GCRDD and including Semirara and Surigao coal districts, are about 1,899.2 MMT, which make up about 84 percent of the total coal resources of the Philippines. The remaining resources are composed of bituminous and semi-anthracite coal. The subbituminous coal of Semirara Island in the Mindoro- Semirara coal district (fig. 2) is known to contain coalbed methane (CBM), with the coal being comparable in gas content and adsorption isotherms to the coal of the Paleocene Fort Union Formation in the Powder River Basin in Wyoming, USA (Flores and others, 2005). As a consequence, the presence of CBM in the

  16. Correlating N2 and CH4 adsorption on microporous carbon using a new analytical model

    USGS Publications Warehouse

    Sun, Jielun; Chen, S.; Rood, M.J.; Rostam-Abadi, M.

    1998-01-01

    A new pore size distribution (PSD) model is developed to readily describe PSDs of microporous materials with an analytical expression. Results from this model can be used to calculate the corresponding adsorption isotherm to compare the calculated isotherm to the experimental isotherm. This aspect of the model provides another check on the validity of the model's results. The model is developed on the basis of a 3-D adsorption isotherm equation that is derived from statistical mechanical principles. Least-squares error minimization is used to solve the PSD without any preassumed distribution function. In comparison with several well-accepted analytical methods from the literature, this 3-D model offers a relatively realistic PSD description for select reference materials, including activated-carbon fibers. N2 and CH4 adsorption is correlated using the 3-D model for commercial carbons BPL and AX-21. Predicted CH4 adsorption isotherms at 296 K based on N2 adsorption at 77 K are in reasonable agreement with experimental CH4 isotherms. Use of the model is also described for characterizing PSDs of tire-derived activated carbons and coal-derived activated carbons for air-quality control applications.

  17. Monte-Carlo simulations of methane/carbon dioxide and ethane/carbon dioxide mixture adsorption in zeolites and comparison with matrix treatment of statistical mechanical lattice model

    NASA Astrophysics Data System (ADS)

    Dunne, Lawrence J.; Furgani, Akrem; Jalili, Sayed; Manos, George

    2009-05-01

    Adsorption isotherms have been computed by Monte-Carlo simulation for methane/carbon dioxide and ethane/carbon dioxide mixtures adsorbed in the zeolite silicalite. These isotherms show remarkable differences with the ethane/carbon dioxide mixtures displaying strong adsorption preference reversal at high coverage. To explain the differences in the Monte-Carlo mixture isotherms an exact matrix calculation of the statistical mechanics of a lattice model of mixture adsorption in zeolites has been made. The lattice model reproduces the essential features of the Monte-Carlo isotherms, enabling us to understand the differing adsorption behaviour of methane/carbon dioxide and ethane/carbon dioxide mixtures in zeolites.

  18. Adsorption isotherms for hydrogen chloride (HCl) on ice surfaces between 190 and 220 K.

    PubMed

    Zimmermann, S; Kippenberger, M; Schuster, G; Crowley, J N

    2016-05-18

    The interaction of hydrogen chloride (HCl) with ice surfaces at temperatures between 190 and 220 K was investigated using a coated-wall flow-tube connected to a chemical ionization mass spectrometer. Equilibrium surface coverages of HCl were determined at gas phase concentrations as low as 2 × 10(9) molecules cm(-3) (∼4 × 10(-8) Torr at 200 K) to derive Langmuir adsorption isotherms. The data are described by a temperature independent partition coefficient: KLang = (3.7 ± 0.2) × 10(-11) cm(3) molecule(-1) with a saturation surface coverage Nmax = (2.0 ± 0.2) × 10(14) molecules cm(-2). The lack of a systematic dependence of KLang on temperature contrasts the behaviour of numerous trace gases which adsorb onto ice via hydrogen bonding and is most likely related to the ionization of HCl at the surface. The results are compared to previous laboratory studies, and the equilibrium partitioning of HCl to ice surfaces under conditions relevant to the atmosphere is evaluated. PMID:27142478

  19. Adsorption isotherms for hydrogen chloride (HCl) on ice surfaces between 190 and 220 K.

    PubMed

    Zimmermann, S; Kippenberger, M; Schuster, G; Crowley, J N

    2016-05-18

    The interaction of hydrogen chloride (HCl) with ice surfaces at temperatures between 190 and 220 K was investigated using a coated-wall flow-tube connected to a chemical ionization mass spectrometer. Equilibrium surface coverages of HCl were determined at gas phase concentrations as low as 2 × 10(9) molecules cm(-3) (∼4 × 10(-8) Torr at 200 K) to derive Langmuir adsorption isotherms. The data are described by a temperature independent partition coefficient: KLang = (3.7 ± 0.2) × 10(-11) cm(3) molecule(-1) with a saturation surface coverage Nmax = (2.0 ± 0.2) × 10(14) molecules cm(-2). The lack of a systematic dependence of KLang on temperature contrasts the behaviour of numerous trace gases which adsorb onto ice via hydrogen bonding and is most likely related to the ionization of HCl at the surface. The results are compared to previous laboratory studies, and the equilibrium partitioning of HCl to ice surfaces under conditions relevant to the atmosphere is evaluated.

  20. Interpretation of the excess adsorption isotherms of organic eluent components on the surface of reversed-phase adsorbents. Effect on the analyte retention.

    PubMed

    Kazakevich, Y V; LoBrutto, R; Chan, F; Patel, T

    2001-04-13

    The excess adsorption isotherms of acetonitrile, methanol and tetrahydrofuran from water on reversed-phase packings were studied, using 10 different columns packed with C1-C6, C8, C10, C12, and C18 monomeric phases, bonded on the same type of silica. The interpretation of isotherms on the basis of the theory of excess adsorption shows significant accumulation of the organic eluent component on the adsorbent surface on the top of "collapsed" bonded layer. The accumulated amount was shown to be practically independent of the length of alkyl chains bonded to the silica surface. A model that describes analyte retention on a reversed-phase column from a binary mobile phase is developed. The retention mechanism involves a combination of analyte distribution between the eluent and organic adsorbed layer, followed by analyte adsorption on the surface of the bonded phase. A general retention equation for the model is derived and methods for independent measurements of the involved parameters are suggested. The theory was tested by direct measurement of analyte retention from the eluents of varied composition and comparison of the values obtained with those theoretically calculated values. Experimental and theoretically calculated values are in good agreement.

  1. How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?

    PubMed

    Terzyk, Artur P; Furmaniak, Sylwester; Harris, Peter J F; Gauden, Piotr A; Włoch, Jerzy; Kowalczyk, Piotr; Rychlicki, Gerhard

    2007-11-28

    A plausible model for the structure of non-graphitizing carbon is one which consists of curved, fullerene-like fragments grouped together in a random arrangement. Although this model was proposed several years ago, there have been no attempts to calculate the properties of such a structure. Here, we determine the density, pore size distribution and adsorption properties of a model porous carbon constructed from fullerene-like elements. Using the method proposed recently by Bhattacharya and Gubbins (BG), which was tested in this study for ideal and defective carbon slits, the pore size distributions (PSDs) of the initial model and two related carbon models are calculated. The obtained PSD curves show that two structures are micro-mesoporous (with different ratio of micro/mesopores) and the third is strictly microporous. Using the grand canonical Monte Carlo (GCMC) method, adsorption isotherms of Ar (87 K) are simulated for all the structures. Finally PSD curves are calculated using the Horvath-Kawazoe, non-local density functional theory (NLDFT), Nguyen and Do, and Barrett-Joyner-Halenda (BJH) approaches, and compared with those predicted by the BG method. This is the first study in which different methods of calculation of PSDs for carbons from adsorption data can be really verified, since absolute (i.e. true) PSDs are obtained using the BG method. This is also the first study reporting the results of computer simulations of adsorption on fullerene-like carbon models.

  2. Adsorption of Cd(II) by Mg-Al-CO3- and magnetic Fe3O4/Mg-Al-CO3-layered double hydroxides: Kinetic, isothermal, thermodynamic and mechanistic studies.

    PubMed

    Shan, Ran-ran; Yan, Liang-guo; Yang, Kun; Hao, Yuan-feng; Du, Bin

    2015-12-15

    Understanding the adsorption mechanisms of metal cations on the surfaces of solids is important for determining the fate of these metals in water and wastewater treatment. The adsorption kinetic, isothermal, thermodynamic and mechanistic properties of cadmium (Cd(II)) in an aqueous solution containing Mg-Al-CO3- and magnetic Fe3O4/Mg-Al-CO3-layered double hydroxide (LDH) were studied. The results demonstrated that the adsorption kinetic and isotherm data followed the pseudo-second-order model and the Langmuir equation, respectively. The adsorption process of Cd(II) was feasible, spontaneous and endothermic in nature. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy were used to explain the adsorption mechanisms. The characteristic XRD peaks and FTIR bands of CdCO3 emerged in the LDH spectra after Cd(II) adsorption, which indicated that the adsorption of Cd(II) by LDHs occurred mainly via CdCO3 precipitation, surface adsorption and surface complexation. Furthermore, the magnetic Fe3O4/Mg-Al-CO3-LDH can be quickly and easily separated using a magnet before and after the adsorption process.

  3. Kinetic, isotherm and thermodynamic investigations of phosphate adsorption onto core-shell Fe₃O₄@LDHs composites with easy magnetic separation assistance.

    PubMed

    Yan, Liang-guo; Yang, Kun; Shan, Ran-ran; Yan, Tao; Wei, Jing; Yu, Shu-jun; Yu, Hai-qin; Du, Bin

    2015-06-15

    In this study, three different magnetic core-shell Fe3O4@LDHs composites, Fe3O4@Zn-Al-, Fe3O4@Mg-Al-, and Fe3O4@Ni-Al-LDH were prepared via a rapid coprecipitation method for phosphate adsorptive removal. The composites were characterized by XRD, FTIR, TEM, VSM and BET analyses. Characterization results proved the successful synthesis of core-shell Fe3O4@LDHs composites with good superparamagnetisms. Batch experiments were conducted to study the adsorption efficiency of phosphate. Optimal conditions for the phosphate adsorption were obtained: 0.05 g of adsorbent, solution pH of 3, and contact time of 60 min. Proposed mechanisms for the removal of phosphate species onto Fe3O4@LDHs composites at different initial solution pH were showed. The kinetic data were described better by the pseudo-second-order kinetic equation and KASRA model. The adsorption isotherm curves showed a three-region behavior in the ARIAN model. It had a good fit with Langmuir model and the maximum adsorption capacity followed the order of Fe3O4@Zn-Al-LDH>Fe3O4@Mg-Al-LDH>Fe3O4@Ni-Al-LDH. Thermodynamic analyses indicated that the phosphate adsorption process was endothermic and spontaneous in nature. The three Fe3O4@LDHs composites could be easily separated from aqueous solution by the external magnetic field in 10s. These novel magnetic core-shell Fe3O4@LDHs adsorbents may offer a simple single step adsorption treatment option to remove phosphate from water without the requirement of pre-/post-treatment for current industrial practice.

  4. Protein adsorption on nanoparticles: model development using computer simulation.

    PubMed

    Shao, Qing; Hall, Carol K

    2016-10-19

    The adsorption of proteins on nanoparticles results in the formation of the protein corona, the composition of which determines how nanoparticles influence their biological surroundings. We seek to better understand corona formation by developing models that describe protein adsorption on nanoparticles using computer simulation results as data. Using a coarse-grained protein model, discontinuous molecular dynamics simulations are conducted to investigate the adsorption of two small proteins (Trp-cage and WW domain) on a model nanoparticle of diameter 10.0 nm at protein concentrations ranging from 0.5 to 5 mM. The resulting adsorption isotherms are well described by the Langmuir, Freundlich, Temkin and Kiselev models, but not by the Elovich, Fowler-Guggenheim and Hill-de Boer models. We also try to develop a generalized model that can describe protein adsorption equilibrium on nanoparticles of different diameters in terms of dimensionless size parameters. The simulation results for three proteins (Trp-cage, WW domain, and GB3) on four nanoparticles (diameter  =  5.0, 10.0, 15.0, and 20.0 nm) illustrate both the promise and the challenge associated with developing generalized models of protein adsorption on nanoparticles. PMID:27546610

  5. Protein adsorption on nanoparticles: model development using computer simulation

    NASA Astrophysics Data System (ADS)

    Shao, Qing; Hall, Carol K.

    2016-10-01

    The adsorption of proteins on nanoparticles results in the formation of the protein corona, the composition of which determines how nanoparticles influence their biological surroundings. We seek to better understand corona formation by developing models that describe protein adsorption on nanoparticles using computer simulation results as data. Using a coarse-grained protein model, discontinuous molecular dynamics simulations are conducted to investigate the adsorption of two small proteins (Trp-cage and WW domain) on a model nanoparticle of diameter 10.0 nm at protein concentrations ranging from 0.5 to 5 mM. The resulting adsorption isotherms are well described by the Langmuir, Freundlich, Temkin and Kiselev models, but not by the Elovich, Fowler-Guggenheim and Hill-de Boer models. We also try to develop a generalized model that can describe protein adsorption equilibrium on nanoparticles of different diameters in terms of dimensionless size parameters. The simulation results for three proteins (Trp-cage, WW domain, and GB3) on four nanoparticles (diameter  =  5.0, 10.0, 15.0, and 20.0 nm) illustrate both the promise and the challenge associated with developing generalized models of protein adsorption on nanoparticles.

  6. Absorption of calcium ions on oxidized graphene sheets and study its dynamic behavior by kinetic and isothermal models

    NASA Astrophysics Data System (ADS)

    Fathy, Mahmoud; Abdel Moghny, Th.; Mousa, Mahmoud Ahmed; El-Bellihi, Abdel-Hameed A.-A.; Awadallah, Ahmed E.

    2016-07-01

    Sorption of calcium ion from the hard underground water using novel oxidized graphene (GO) sheets was studied in this paper. Physicochemical properties and microstructure of graphene sheets were investigated using Raman spectrometer, thermogravimetry analyzer, transmission electron microscope, scanning electron microscope. The kinetics adsorption of calcium on graphene oxide sheets was examined using Lagergren first and second orders. The results show that the Lagergren second-order was the best-fit model that suggests the conception process of calcium ion adsorption on the Go sheets. For isothermal studies, the Langmuir and Freundlich isotherm models were used at temperatures ranging between 283 and 313 K. Thermodynamic parameters resolved at 283, 298 and 313 K indicating that the GO adsorption was exothermic spontaneous process. Finally, the graphene sheets show high partiality toward calcium particles and it will be useful in softening and treatment of hard water.

  7. Generalized gas-solid adsorption modeling: Single-component equilibria

    SciTech Connect

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas; DePaoli, David W.

    2015-01-07

    Over the last several decades, modeling of gas–solid adsorption at equilibrium has generally been accomplished through the use of isotherms such as the Freundlich, Langmuir, Tóth, and other similar models. While these models are relatively easy to adapt for describing experimental data, their simplicity limits their generality to be used with many different sets of data. This limitation forces engineers and scientists to test each different model in order to evaluate which one can best describe their data. Additionally, the parameters of these models all have a different physical interpretation, which may have an effect on how they can be further extended into kinetic, thermodynamic, and/or mass transfer models for engineering applications. Therefore, it is paramount to adopt not only a more general isotherm model, but also a concise methodology to reliably optimize for and obtain the parameters of that model. A model of particular interest is the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm. The GSTA isotherm has enormous flexibility, which could potentially be used to describe a variety of different adsorption systems, but utilizing this model can be fairly difficult due to that flexibility. To circumvent this complication, a comprehensive methodology and computer code has been developed that can perform a full equilibrium analysis of adsorption data for any gas-solid system using the GSTA model. The code has been developed in C/C++ and utilizes a Levenberg–Marquardt’s algorithm to handle the non-linear optimization of the model parameters. Since the GSTA model has an adjustable number of parameters, the code iteratively goes through all number of plausible parameters for each data set and then returns the best solution based on a set of scrutiny criteria. Data sets at different temperatures are analyzed serially and then linear correlations with temperature are made for the parameters of the model. The end result is a full set of

  8. Generalized gas-solid adsorption modeling: Single-component equilibria

    DOE PAGES

    Ladshaw, Austin; Yiacoumi, Sotira; Tsouris, Costas; DePaoli, David W.

    2015-01-07

    Over the last several decades, modeling of gas–solid adsorption at equilibrium has generally been accomplished through the use of isotherms such as the Freundlich, Langmuir, Tóth, and other similar models. While these models are relatively easy to adapt for describing experimental data, their simplicity limits their generality to be used with many different sets of data. This limitation forces engineers and scientists to test each different model in order to evaluate which one can best describe their data. Additionally, the parameters of these models all have a different physical interpretation, which may have an effect on how they can bemore » further extended into kinetic, thermodynamic, and/or mass transfer models for engineering applications. Therefore, it is paramount to adopt not only a more general isotherm model, but also a concise methodology to reliably optimize for and obtain the parameters of that model. A model of particular interest is the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm. The GSTA isotherm has enormous flexibility, which could potentially be used to describe a variety of different adsorption systems, but utilizing this model can be fairly difficult due to that flexibility. To circumvent this complication, a comprehensive methodology and computer code has been developed that can perform a full equilibrium analysis of adsorption data for any gas-solid system using the GSTA model. The code has been developed in C/C++ and utilizes a Levenberg–Marquardt’s algorithm to handle the non-linear optimization of the model parameters. Since the GSTA model has an adjustable number of parameters, the code iteratively goes through all number of plausible parameters for each data set and then returns the best solution based on a set of scrutiny criteria. Data sets at different temperatures are analyzed serially and then linear correlations with temperature are made for the parameters of the model. The end result is a full set

  9. Investigation of adsorption kinetics and isotherm of cellulase and B-Glucosidase on lignocellulosic substrates

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Clear understanding of enzyme adsorption during enzymatic hydrolysis of lignocellulosic biomass is essential to enhance the cost-efficiency of hydrolysis. However, conclusions from literatures often contradicted each other because enzyme adsorption is enzyme, biomass/pretreatment and experimental co...

  10. Adsorption mechanism of sodium dodecyl benzene sulfonate on carbon blacks by adsorption isotherm and zeta potential determinations.

    PubMed

    Zhao, Yapei; Lu, Pei; Li, Caiting; Fan, Xiaopeng; Wen, Qingbo; Zhan, Qi; Shu, Xin; Xu, Tieliang; Zeng, Guangming

    2013-01-01

    Surfactant solutions were propounded to remove fine and hydrophobic carbon black particles from coal-fired flue gas. The adsorption mechanisms between sodium dodecyl benzene sulfonate (SDBS, an anionic surfactant) and carbon black particles in suspension were investigated. The influence of inorganic salt (NaCl) was also considered. As results showed, hydrophobic interactions contributed to the strong adsorption between SDBS and carbon black particles in the absence of NaCl, and adding NaCl affected the adsorption process. The adsorption amount of SDBS significantly increased when NaCl was added into the SDBS solution; however, when SDBS was in low concentration, the amount of adsorbed SDBS, which was responsible for the shift of zeta potentials, varied little under different concentrations of NaCl. This indicated that the adsorption of SDBS was mainly caused by hydrophobic interaction and Na+ could not change the adsorption of SDBS on adsorption site when SDBS was in low concentration. Moreover, the adsorbed SDBS and Na+ were retained in the Stern layer. PMID:23530331

  11. Ammonium removal from aqueous solutions by clinoptilolite: determination of isotherm and thermodynamic parameters and comparison of kinetics by the double exponential model and conventional kinetic models.

    PubMed

    Tosun, Ismail

    2012-03-01

    The adsorption isotherm, the adsorption kinetics, and the thermodynamic parameters of ammonium removal from aqueous solution by using clinoptilolite in aqueous solution was investigated in this study. Experimental data obtained from batch equilibrium tests have been analyzed by four two-parameter (Freundlich, Langmuir, Tempkin and Dubinin-Radushkevich (D-R)) and four three-parameter (Redlich-Peterson (R-P), Sips, Toth and Khan) isotherm models. D-R and R-P isotherms were the models that best fitted to experimental data over the other two- and three-parameter models applied. The adsorption energy (E) from the D-R isotherm was found to be approximately 7 kJ/mol for the ammonium-clinoptilolite system, thereby indicating that ammonium is adsorbed on clinoptilolite by physisorption. Kinetic parameters were determined by analyzing the nth-order kinetic model, the modified second-order model and the double exponential model, and each model resulted in a coefficient of determination (R(2)) of above 0.989 with an average relative error lower than 5%. A Double Exponential Model (DEM) showed that the adsorption process develops in two stages as rapid and slow phase. Changes in standard free energy (∆G°), enthalpy (∆H°) and entropy (∆S°) of ammonium-clinoptilolite system were estimated by using the thermodynamic equilibrium coefficients.

  12. Ammonium Removal from Aqueous Solutions by Clinoptilolite: Determination of Isotherm and Thermodynamic Parameters and Comparison of Kinetics by the Double Exponential Model and Conventional Kinetic Models

    PubMed Central

    Tosun, İsmail

    2012-01-01

    The adsorption isotherm, the adsorption kinetics, and the thermodynamic parameters of ammonium removal from aqueous solution by using clinoptilolite in aqueous solution was investigated in this study. Experimental data obtained from batch equilibrium tests have been analyzed by four two-parameter (Freundlich, Langmuir, Tempkin and Dubinin-Radushkevich (D-R)) and four three-parameter (Redlich-Peterson (R-P), Sips, Toth and Khan) isotherm models. D-R and R-P isotherms were the models that best fitted to experimental data over the other two- and three-parameter models applied. The adsorption energy (E) from the D-R isotherm was found to be approximately 7 kJ/mol for the ammonium-clinoptilolite system, thereby indicating that ammonium is adsorbed on clinoptilolite by physisorption. Kinetic parameters were determined by analyzing the nth-order kinetic model, the modified second-order model and the double exponential model, and each model resulted in a coefficient of determination (R2) of above 0.989 with an average relative error lower than 5%. A Double Exponential Model (DEM) showed that the adsorption process develops in two stages as rapid and slow phase. Changes in standard free energy (∆G°), enthalpy (∆H°) and entropy (∆S°) of ammonium-clinoptilolite system were estimated by using the thermodynamic equilibrium coefficients. PMID:22690177

  13. Optimization, isotherm, kinetic and thermodynamic studies of Pb(II) ions adsorption onto N-maleated chitosan-immobilized TiO₂ nanoparticles from aqueous media.

    PubMed

    Shaker, Medhat A; Yakout, Amr A

    2016-02-01

    Chitosan, CS was chemically engineered by maleic anhydride via simple protocol to produce N-maleated chitosan, MCS which immobilized on anatase TiO2 to synthesize novel eco-friendly nanosorbent (51±3.8 nm), MCS@TiO2 for cost-effective and efficient removal of Pb(II) ions from aqueous media. The chemical structure, surface properties and morphology of MCS@TiO2 were recognized by FTIR, (1)H NMR, XRD, TEM, DLS and zeta-potential techniques. The relations between %removal of Pb(II) and different analytical parameters such as solution acidity (pH), MCS@TiO2 dosage, time of contact and initial Pb(II) concentration were optimized using response surface methodology (RSM) and Box-Behnken design (BBD) statistical procedures. The fitting of the experimental data to four different isotherm models at optimized conditions was carried out by various statistical treatments including the correlation coefficient (r), coefficient of determination (r(2)) and non-linear Chi-square (χ(2)) test analyses which all confirm the suitability of Langmuir model to explain the adsorption isotherm data. Also, statistics predicted that the pseudo-second-order model is the optimum kinetic model among four applied kinetic models to closely describe the rate equation of the adsorption process. Thermodynamics viewed the adsorption as endothermic and feasible physical process. EDTA could release the sorbed Pb(II) ions from MCS@TiO2 with a recovery above 92% after three sorption-desorption cycles. The novel synthesized nanosorbent is evidenced to be an excellent solid phase extractor for Pb(II) ions from wastewaters.

  14. Optimization, isotherm, kinetic and thermodynamic studies of Pb(II) ions adsorption onto N-maleated chitosan-immobilized TiO2 nanoparticles from aqueous media

    NASA Astrophysics Data System (ADS)

    Shaker, Medhat A.; Yakout, Amr A.

    2016-02-01

    Chitosan, CS was chemically engineered by maleic anhydride via simple protocol to produce N-maleated chitosan, MCS which immobilized on anatase TiO2 to synthesize novel eco-friendly nanosorbent (51 ± 3.8 nm), MCS@TiO2 for cost-effective and efficient removal of Pb(II) ions from aqueous media. The chemical structure, surface properties and morphology of MCS@TiO2 were recognized by FTIR, 1H NMR, XRD, TEM, DLS and zeta-potential techniques. The relations between %removal of Pb(II) and different analytical parameters such as solution acidity (pH), MCS@TiO2 dosage, time of contact and initial Pb(II) concentration were optimized using response surface methodology (RSM) and Box-Behnken design (BBD) statistical procedures. The fitting of the experimental data to four different isotherm models at optimized conditions was carried out by various statistical treatments including the correlation coefficient (r), coefficient of determination (r2) and non-linear Chi-square (χ2) test analyses which all confirm the suitability of Langmuir model to explain the adsorption isotherm data. Also, statistics predicted that the pseudo-second-order model is the optimum kinetic model among four applied kinetic models to closely describe the rate equation of the adsorption process. Thermodynamics viewed the adsorption as endothermic and feasible physical process. EDTA could release the sorbed Pb(II) ions from MCS@TiO2 with a recovery above 92% after three sorption-desorption cycles. The novel synthesized nanosorbent is evidenced to be an excellent solid phase extractor for Pb(II) ions from wastewaters.

  15. Optimization, isotherm, kinetic and thermodynamic studies of Pb(II) ions adsorption onto N-maleated chitosan-immobilized TiO₂ nanoparticles from aqueous media.

    PubMed

    Shaker, Medhat A; Yakout, Amr A

    2016-02-01

    Chitosan, CS was chemically engineered by maleic anhydride via simple protocol to produce N-maleated chitosan, MCS which immobilized on anatase TiO2 to synthesize novel eco-friendly nanosorbent (51±3.8 nm), MCS@TiO2 for cost-effective and efficient removal of Pb(II) ions from aqueous media. The chemical structure, surface properties and morphology of MCS@TiO2 were recognized by FTIR, (1)H NMR, XRD, TEM, DLS and zeta-potential techniques. The relations between %removal of Pb(II) and different analytical parameters such as solution acidity (pH), MCS@TiO2 dosage, time of contact and initial Pb(II) concentration were optimized using response surface methodology (RSM) and Box-Behnken design (BBD) statistical procedures. The fitting of the experimental data to four different isotherm models at optimized conditions was carried out by various statistical treatments including the correlation coefficient (r), coefficient of determination (r(2)) and non-linear Chi-square (χ(2)) test analyses which all confirm the suitability of Langmuir model to explain the adsorption isotherm data. Also, statistics predicted that the pseudo-second-order model is the optimum kinetic model among four applied kinetic models to closely describe the rate equation of the adsorption process. Thermodynamics viewed the adsorption as endothermic and feasible physical process. EDTA could release the sorbed Pb(II) ions from MCS@TiO2 with a recovery above 92% after three sorption-desorption cycles. The novel synthesized nanosorbent is evidenced to be an excellent solid phase extractor for Pb(II) ions from wastewaters. PMID:26520475

  16. Adsorption of lead on multi-walled carbon nanotubes with different outer diameters and oxygen contents: kinetics, isotherms and thermodynamics.

    PubMed

    Yu, Fei; Wu, Yanqing; Ma, Jie; Zhang, Chi

    2013-01-01

    The effects of different outer diameters and surface oxygen contents on the adsorption of heavy metals onto six types of multi-walled carbon nanotubes (MWCNTs) were investigated in an aqueous solution and lead was chosen as a model metal ion. The results indicated that the percentage removal and adsorption capacity of lead remarkably increased with decreasing outer diameter due to larger specific surface area (SSA). The SSA-normalized maximum adsorption capacity (qmSSA) and SSA-normalized adsorption coefficient (Kd/SSA) were strongly positively correlated with surface oxygen content, implying that lead adsorption onto MWCNTs significantly increases with the rise of oxygen content and decreases with decreasing SSA. The calculated thermodynamic parameters indicated that adsorption of lead on MWCNTs was endothermic and spontaneous. When the oxygen content of MWCNTs increased from 2.0% to 5.9%, the standard free energy (deltaG0) became more negative, which implied that the oxygenated functional groups increased the adsorption affinity of MWCNTs for lead. Through calculation of enthalpy (deltaH0), deltaG0 and free energy of adsorption (Ea), lead adsorption onto MWCNTs was recognized as a chemisorption process. The chemical interaction between lead and the phenolic groups of MWCNTs could be one of the main adsorption mechanisms due to highly positive correlations between the phenolic groups and Kd/SSA or qm/SSA.

  17. Modeling of boldine alkaloid adsorption onto pure and propyl-sulfonic acid-modified mesoporous silicas. A comparative study.

    PubMed

    Geszke-Moritz, Małgorzata; Moritz, Michał

    2016-12-01

    The present study deals with the adsorption of boldine onto pure and propyl-sulfonic acid-functionalized SBA-15, SBA-16 and mesocellular foam (MCF) materials. Siliceous adsorbents were characterized by nitrogen sorption analysis, transmission electron microscopy (TEM), scanning electron microscopy (SEM), Fourier-transform infrared (FT-IR) spectroscopy and thermogravimetric analysis. The equilibrium adsorption data were analyzed using the Langmuir, Freundlich, Redlich-Peterson, and Temkin isotherms. Moreover, the Dubinin-Radushkevich and Dubinin-Astakhov isotherm models based on the Polanyi adsorption potential were employed. The latter was calculated using two alternative formulas including solubility-normalized (S-model) and empirical C-model. In order to find the best-fit isotherm, both linear regression and nonlinear fitting analysis were carried out. The Dubinin-Astakhov (S-model) isotherm revealed the best fit to the experimental points for adsorption of boldine onto pure mesoporous materials using both linear and nonlinear fitting analysis. Meanwhile, the process of boldine sorption onto modified silicas was described the best by the Langmuir and Temkin isotherms using linear regression and nonlinear fitting analysis, respectively. The values of adsorption energy (below 8kJ/mol) indicate the physical nature of boldine adsorption onto unmodified silicas whereas the ionic interactions seem to be the main force of alkaloid adsorption onto functionalized sorbents (energy of adsorption above 8kJ/mol).

  18. Modeling of boldine alkaloid adsorption onto pure and propyl-sulfonic acid-modified mesoporous silicas. A comparative study.

    PubMed

    Geszke-Moritz, Małgorzata; Moritz, Michał

    2016-12-01

    The present study deals with the adsorption of boldine onto pure and propyl-sulfonic acid-functionalized SBA-15, SBA-16 and mesocellular foam (MCF) materials. Siliceous adsorbents were characterized by nitrogen sorption analysis, transmission electron microscopy (TEM), scanning electron microscopy (SEM), Fourier-transform infrared (FT-IR) spectroscopy and thermogravimetric analysis. The equilibrium adsorption data were analyzed using the Langmuir, Freundlich, Redlich-Peterson, and Temkin isotherms. Moreover, the Dubinin-Radushkevich and Dubinin-Astakhov isotherm models based on the Polanyi adsorption potential were employed. The latter was calculated using two alternative formulas including solubility-normalized (S-model) and empirical C-model. In order to find the best-fit isotherm, both linear regression and nonlinear fitting analysis were carried out. The Dubinin-Astakhov (S-model) isotherm revealed the best fit to the experimental points for adsorption of boldine onto pure mesoporous materials using both linear and nonlinear fitting analysis. Meanwhile, the process of boldine sorption onto modified silicas was described the best by the Langmuir and Temkin isotherms using linear regression and nonlinear fitting analysis, respectively. The values of adsorption energy (below 8kJ/mol) indicate the physical nature of boldine adsorption onto unmodified silicas whereas the ionic interactions seem to be the main force of alkaloid adsorption onto functionalized sorbents (energy of adsorption above 8kJ/mol). PMID:27612776

  19. Simplified models for estimating isothermal operating characteristics of food extruders.

    PubMed

    Levine, L; Rockwood, J

    1985-09-01

    A model of isothermal food extruder performance is described. Inferences about alternative extruder screw designs and their performance are drawn from the model. The model suggests that thread depth or diameter compression screws are superior in performance to a pitch compression screw. The advantage gained from using diameter compression screws is paid for with significantly higher rates of energy dissipation. The use of the model to characterize screws having both a compression zone and metering zone is described.

  20. Isothermal and non-isothermal kinetic models of chemical processes in foods governed by competing mechanisms.

    PubMed

    Peleg, Micha; Corradini, Maria G; Normand, Mark D

    2009-08-26

    A process or reaction that peaks at high temperatures but not at low ones indicates competition between synthesis and degradation. A proposed phenomenological model composed of a decay factor superimposed on a growth term can describe both. Temperature elevation shortens the two subprocesses' characteristic times and increases their rates. The degradation's characteristic time relative to the experiment's determines whether a peak is observed. All of the parameters determine the peak's height and shape as can be seen in two interactive Wolfram demonstrations on the Web. Detailed knowledge of the underlying mechanisms is unnecessary for the model's construction, and uniqueness is not a prerequisite either. However, different expressions might be needed for ongoing processes and ones initially undetectable. The model's applicability is demonstrated with published results on very different reactions in foods. In principle, it can be converted into a dynamic rate equation for simulating a process's evolution under non-isothermal conditions.

  1. Statistical mechanical lattice models of endohedral and exohedral xenon adsorption in carbon nanotubes and comparison with Monte-Carlo simulations

    NASA Astrophysics Data System (ADS)

    Dunne, Lawrence J.; Manos, George; Rekabi, Mahdi

    2009-01-01

    Adsorption of xenon in carbon nanotubes has been investigated by Kuznetsova et al. [A. Kuznetsova, J.T. Yates Jr., J. Liu, R.E. Smalley, J. Chem. Phys. 112 (2000) 9590] and Simonyan et al. [V. Simonyan, J.K. Johnson, A Kuznetsova, J.T. Yates Jr., J. Chem. Phys. 114 (2001) 4180] where endohedral adsorption isotherms show a step-like structure. A matrix method is used for calculation of the statistical mechanics of a lattice model of xenon endohedral adsorption which reproduces the isotherm structure while exohedral adsorption is treated by mean-field theory.

  2. Determination of adsorption isotherm parameters for minor whey proteins by gradient elution preparative liquid chromatography.

    PubMed

    Faraji, Naeimeh; Zhang, Yan; Ray, Ajay K

    2015-09-18

    Ion-Exchange Chromatography (IEC) techniques have been extensively investigated in protein purification processes, due to the more selective and milder separation steps. To date, existing studies of minor whey proteins fractionation in IEC have primarily been conducted as batch uptake studies, which require more experimental search space, time and materials. In this work, the selected resin's (SP Sepharose FF) equilibrium and dynamic binding capacity were first investigated. Next, adsorption of the pure binary mixture of lactoperoxidase and lactoferrin was studied to calibrate steric mass action (SMA) model using a simplified approach with data from single column experiments. The calibrated model was then verified by performing factorial-design based experiments for various process operating conditions assessing process performance on a larger bed height column. The model predicted results demonstrated a realistic agreement with the experiments providing reproducible column elution profile and reduced experimental work. Finally, whey protein isolate was used to evaluate model parameters in real conditions. Results obtained herein are suitable for future large scale applications.

  3. Adsorption of o-cresol and benzoic acid in an adsorber packed with an ion-exchange resin: A comparative study of diffusional models

    SciTech Connect

    Run-Tun Huang; Teh-Liang Chen; Hung-Shan Weng

    1994-10-01

    Both solid- and pore-diffusion models were employed to simulate the adsorption of o-cresol and benzoic acid in a fixed-bed adsorber packed with an anion-exchange resin. The equilibrium adsorption data were modeled by a Langmuir isotherm. When the shape of the adsorption isotherm was approximately linear (as in the case of o-cresol), both models agreed well with the experimental break-through data, and they could be effectively applied to predict the breakthrough curve of longer columns. For a favorable adsorption isotherm (say, benzoic acid), however, better results were obtained by using the solid-diffusion model. In addition to the shape of the adsorption isotherm, several factors, such as the type of adsorbent, modeling of equilibrium data, computation efficiency, and concentration dependence of the intraparticle diffusivity, should also be taken into account for selecting a suitable diffusion model.

  4. Dextran-grafted cation exchanger based on superporous agarose gel: adsorption isotherms, uptake kinetics and dynamic protein adsorption performance.

    PubMed

    Shi, Qing-Hong; Jia, Guo-Dong; Sun, Yan

    2010-07-30

    A novel chromatographic medium for high-capacity protein adsorption was fabricated by grafting dextran (40kDa) onto the pore surfaces of superporous agarose (SA) beads. The bead was denoted as D-SA. D-SA, SA and homogeneous agarose (HA) beads were modified with sulfopropyl (SP) group to prepare cation exchangers, and the adsorption and uptake of lysozyme on all three cation-exchange chromatographic beads (SP-HA, SP-SA and SP-D-SA) were investigated at salt concentrations of 6-50mmol/L. Static adsorption experiments showed that the adsorption capacity of SP-D-SA (2.24mmol/g) was 78% higher than that of SP-SA (1.26mmol/g) and 54% higher than that of SP-HA (1.45mmol/g) at a salt concentration of 6mmol/L. Moreover, salt concentration had less influence on the adsorption capacity and dissociation constant of SP-D-SA than it did on SP-HA, suggesting that dextran-grafted superporous bead is a more potent architecture for chromatographic beads. In the dynamic uptake of lysozyme to the three cation-exchange beads, the D(e)/D(0) (the ratio of effective pore diffusivity to free solution diffusivity) values of 1.6-2.0 were obtained in SA-D-SA, indicating that effective pore diffusivities of SP-D-SA were about two times higher than free solution diffusivity for lysozyme. At 6mmol/L NaCl, the D(e) value in SA-D-SA (22.0x10(-11)m(2)/s) was 14.4-fold greater than that in SP-HA. Due to the superior uptake kinetics in SA-D-SA, the highest dynamic binding capacity (DBC) and adsorption efficiency (the ratio of DBC to static adsorption capacity) was likewise found in SP-D-SA. It is thus confirmed that SP-D-SA has combined the advantages of superporous matrix structure and drafted ligand chemistry in mass transport and offers a new opportunity for the development of high-performance protein chromatography.

  5. Modeling adsorption: Investigating adsorbate and adsorbent properties

    NASA Astrophysics Data System (ADS)

    Webster, Charles Edwin

    1999-12-01

    Surface catalyzed reactions play a major role in current chemical production technology. Currently, 90% of all chemicals are produced by heterogeneously catalyzed reactions. Most of these catalyzed reactions involve adsorption, concentrating the substrate(s) (the adsorbate) on the surface of the solid (the adsorbent). Pore volumes, accessible surface areas, and the thermodynamics of adsorption are essential in the understanding of solid surface characteristics fundamental to catalyst and adsorbent screening and selection. Molecular properties such as molecular volumes and projected molecular areas are needed in order to convert moles adsorbed to surface volumes and areas. Generally, these molecular properties have been estimated from bulk properties, but many assumptions are required. As a result, different literature values are employed for these essential molecular properties. Calculated molar volumes and excluded molecular areas are determined and tabulated for a variety of molecules. Molecular dimensions of molecules are important in the understanding of molecular exclusion as well as size and shape selectivity, diffusion, and adsorbent selection. Molecular dimensions can also be used in the determination of the effective catalytic pore size of a catalyst. Adsorption isotherms, on zeolites, (crystalline mineral oxides) and amorphous solids, can be analyzed with the Multiple Equilibrium Analysis (MEA) description of adsorption. The MEA produces equilibrium constants (Ki), capacities (ni), and thermodynamic parameters (enthalpies, ΔHi, and entropies, ΔSi) of adsorption for each process. Pore volumes and accessible surface areas are calculated from the process capacities. Adsorption isotherms can also be predicted for existing and new adsorbate-adsorbent systems with the MEA. The results show that MEA has the potential of becoming a standard characterization method for microporous solids that will lead to an increased understanding of their behavior in gas

  6. Modeling high-pressure adsorption of gas mixtures on activated carbon and coal using a simplified local-density model.

    PubMed

    Fitzgerald, James E; Robinson, Robert L; Gasem, Khaled A M

    2006-11-01

    The simplified local-density (SLD) theory was investigated regarding its ability to provide accurate representations and predictions of high-pressure supercritical adsorption isotherms encountered in coalbed methane (CBM) recovery and CO2 sequestration. Attention was focused on the ability of the SLD theory to predict mixed-gas adsorption solely on the basis of information from pure gas isotherms using a modified Peng-Robinson (PR) equation of state (EOS). An extensive set of high-pressure adsorption measurements was used in this evaluation. These measurements included pure and binary mixture adsorption measurements for several gas compositions up to 14 MPa for Calgon F-400 activated carbon and three water-moistened coals. Also included were ternary measurements for the activated carbon and one coal. For the adsorption of methane, nitrogen, and CO2 on dry activated carbon, the SLD-PR can predict the component mixture adsorption within about 2.2 times the experimental uncertainty on average solely on the basis of pure-component adsorption isotherms. For the adsorption of methane, nitrogen, and CO2 on two of the three wet coals, the SLD-PR model can predict the component adsorption within the experimental uncertainties on average for all feed fractions (nominally molar compositions of 20/80, 40/60, 60/40, and 80/20) of the three binary gas mixture combinations, although predictions for some specific feed fractions are outside of their experimental uncertainties. PMID:17073487

  7. Isosteric heat of hydrogen adsorption on MOFs: comparison between adsorption calorimetry, sorption isosteric method, and analytical models

    NASA Astrophysics Data System (ADS)

    Kloutse, A. F.; Zacharia, R.; Cossement, D.; Chahine, R.; Balderas-Xicohténcatl, R.; Oh, H.; Streppel, B.; Schlichtenmayer, M.; Hirscher, M.

    2015-12-01

    Isosteric heat of adsorption is an important parameter required to describe the thermal performance of adsorptive storage systems. It is most frequently calculated from adsorption isotherms measured over wide ranges of pressure and temperature, using the so-called adsorption isosteric method. Direct quantitative estimation of isosteric heats on the other hand is possible using the coupled calorimetric-volumetric method, which involves simultaneous measurement of heat and adsorption. In this work, we compare the isosteric heats of hydrogen adsorption on microporous materials measured by both methods. Furthermore, the experimental data are compared with the isosteric heats obtained using the modified Dubinin-Astakhov, Tóth, and Unilan adsorption analytical models to establish the reliability and limitations of simpler methods and assumptions. To this end, we measure the hydrogen isosteric heats on five prototypical metal-organic frameworks: MOF-5, Cu-BTC, Fe-BTC, MIL-53, and MOF-177 using both experimental methods. For all MOFs, we find a very good agreement between the isosteric heats measured using the calorimetric and isosteric methods throughout the range of loading studied. Models' prediction on the other hand deviates from both experiments depending on the MOF studied and the range of loading. Under low-loadings of less than 5 mol kg-1, the isosteric heat of hydrogen adsorption decreases in the order Cu-BTC > MIL-53 > MOF-5 > Fe-BTC > MOF-177. The order of isosteric heats is coherent with the strength of hydrogen interaction revealed from previous thermal desorption spectroscopy measurements.

  8. Bayesian and Frequentist Methods for Estimating Joint Uncertainty of Freundlich Adsorption Isotherm Fitting Parameters

    EPA Science Inventory

    In this paper, we present methods for estimating Freundlich isotherm fitting parameters (K and N) and their joint uncertainty, which have been implemented into the freeware software platforms R and WinBUGS. These estimates were determined by both Frequentist and Bayesian analyse...

  9. Dubinin-Astakhov model for acetylene adsorption on metal-organic frameworks

    NASA Astrophysics Data System (ADS)

    Cheng, Peifu; Hu, Yun Hang

    2016-07-01

    Acetylene (C2H2) is explosive at a pressure above 29 psi, causing a safety issue for its storage and applications. C2H2 adsorption on metal-organic frameworks (MOFs) has been explored to solve the issue. However, a suitable isotherm equation for C2H2 adsorption on various MOFs has not been found. In this paper, it was demonstrated that Dubinin-Astakhov equation can be exploited as a general isotherm model to depict C2H2 adsorption on MOF-5, ZIF-8, HKUST-1, and MIL-53. In contrast, commonly used Langmuir and BET models exhibited their inapplicability for C2H2 adsorption on those MOFs.

  10. Bioremoval of Basic Violet 3 and Acid Blue 93 by Pseudomonas putida and its adsorption isotherms and kinetics.

    PubMed

    Arunarani, A; Chandran, Preethy; Ranganathan, B V; Vasanthi, N S; Sudheer Khan, S

    2013-02-01

    Basic Violet 3 and Acid Blue 93 are the most important group of synthetic colourants extensively used in textile industries for dyeing cotton, wool, silk and nylon. Release of these dye pollutants in to the environment adversely affects the human health and aquatic organisms. The present study we used Pseudomonas putida MTCC 4910 for the adsorptive removal of Basic Violet 3 and Acid Blue 93 from the aqueous solutions. The pH (4-9) and NaCl concentrations (1mM-1M) did not influence the adsorption process. The equilibrium adsorption process fitted well to Freundlich model than Langmuir model. The kinetics of adsorption fitted well by pseudo-second-order. Thus in the present study an attempt has been made to exploit the dye removal capability of P. putida MTCC 4910, and it was found to be an efficient microbe that could be used for bio removal of dyes from textile effluents.

  11. Multilayer adsorption model for the protein-ligand interaction

    NASA Astrophysics Data System (ADS)

    Varela, L. M.; Garcia, M.; Perez-Rodriguez, M.; Taboada, P.; Ruso, J. M.; Mosquera, V.

    2001-05-01

    In the present work we present a theoretical formalism based on the combination of the Brunauer-Emmet-Teller multilayer adsorption model with an electrolytic adsorbate, and the results are used to predict binding isotherms of several synthetic penicillin drugs onto human serum albumin. The occurrence of adsorption maxima in these binding processes is correctly predicted by this noncooperative binding model and it is demonstrated to be due to the ionic character of the adsorbate. The effect of the hydrophobic interactions between adsorbate monomers on the value of the maximum number of adsorbed particles is also a matter of study, and it is proven that this number increases with increasing hydrophobic character of the adsorbate.

  12. Modelling and understanding the competitive adsorption of microcystins and tannic acid.

    PubMed

    Campinas, Margarida; Viegas, Rui M C; Rosa, Maria João

    2013-10-01

    A predictive model integrating adsorption kinetics and competitive isotherm models (Homogeneous Surface Diffusion Model, Freundlich-type and Fritz & Schlünder isotherms) was developed to describe and understand the competing mechanism(s) and the ionic strength (IS) role on microcystins (MC) and tannic acid (TA) competitive adsorption. The developed model showed good agreement with the experimental data obtained from batch adsorption tests and isotherms conducted with MC extracts and TA model solutions (single-solute and multicomponent, IS presence and absence) using a mesoporous powdered activated carbon (PAC). Results confirm that similar size molecules such as MC and TA are strong competitors and tannin-rich waters may severely affect MC residuals in the treated water. Unlike usually considered, both direct site and pore blockage mechanisms seem relevant. Competition effects appear to be more dependent on the competitor/contaminant molar ratio than on the initial concentrations. The IS affects the extent and the mechanisms of MC-TA competitive adsorption, reducing PAC dose for safe control of MC residuals. The developed model, including a Ds analysis, is an important tool to understand the competitive adsorption of similar size adsorbates. PMID:23880216

  13. Interactions between lignosulphonates and the components of the lead-acid battery. Part 1. Adsorption isotherms

    NASA Astrophysics Data System (ADS)

    Myrvold, Bernt O.

    The expander performs at least five different tasks in the battery. It is a fluidiser for the negative paste. It controls the formation stage of the battery. It controls the shape and size of the lead sulphate crystals formed upon discharge, and thus prevents the sintering of the active mass. It controls the rate of the lead to lead sulphate oxidation during discharge. Finally, it affects the charge acceptance. To gain more understanding of these different effects the interaction between lead, lead(II) oxide, lead(IV) oxide, lead sulphate, barium sulphate and carbon black and the experimental lignosulphonate (LS) expander UP-414 has been investigated. We also compared with Vanisperse A and several other lignosulphonates, to elucidate the mechanisms operating. In most cases, we have studied concentration ranges that are both higher and lower than those normally encountered in batteries. There is no adsorption of lignosulphonates to pure lead surfaces. Adsorption to lead sulphate is a slow process. In the presence of lead ions lignosulphonates will also adsorb to lead. The adsorption to lead(II) oxide is a fast process, and a strong adsorption occurs. In all these cases, it is preferably the high molecular weight fraction that interacts with the solid surfaces. Lead ions leaching from the surface complexes with lignosulphonates to give a more hydrophobic species. This allows the normally negatively charged lignosulphonate to adsorb to the negatively charged substrates. The lignosulphonates have an ability to complex lead ions and keep them solvated. This confirms previous observations of the lignosulphonates ability to promote the dissolution-precipitation mechanism for lead sulphate formation on the expense of the solid-state reaction.

  14. Adsorption of Pb(II) on mesoporous activated carbons fabricated from water hyacinth using H3PO4 activation: Adsorption capacity, kinetic and isotherm studies

    NASA Astrophysics Data System (ADS)

    Huang, Yang; Li, Shunxing; Chen, Jianhua; Zhang, Xueliang; Chen, Yiping

    2014-02-01

    Activated carbons with high mesoporosity and abundant oxygen-containing functional groups were prepared from water hyacinth using H3PO4 activation (WHAC) to eliminate Pb(II) in water. Characterizations of the WHAC were performed using Brunauer-Emmett-Teller (BET), scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). The BET analysis showed that WHAC possesses a high mesoporosity (93.9%) with a BET surface area of 423.6 m2/g. The presence of oxygen-containing functional groups including hydroxyl, carbonyl, carboxyl and phosphate groups renders the WHAC a favorable adsorbent for Pb(II) with the maximum monolayer capacity (qm) 118.8 mg/g. The adsorption behavior follows pseudo-first order kinetic and Langmuir isotherm. The desorption study demonstrated that the WHAC could be readily regenerated using 0.1 M HCl (pH = 1.0). The desorbed WHAC could be reused at least six times without significant adsorption capacity reduction. The adsorption process was spontaneous and endothermic with ΔG (-0.27, -1.13, -3.02, -3.62, -5.54, and -9.31 kJ/mol) and ΔH (38.72 kJ/mol). Under the optimized conditions, a small amount of the adsorbent (1.0 g/L) could remove as much as 90.1% of Pb(II) (50 mg/L) in 20 min at pH 6.0 and temperature of 298 K. Therefore, the WHAC has a great potential to be an economical and efficient adsorbent in the treatment of lead-contaminated water.

  15. Tritium Specific Adsorption Simulation Utilizing the OSPREY Model

    SciTech Connect

    Veronica Rutledge; Lawrence Tavlarides; Ronghong Lin; Austin Ladshaw

    2013-09-01

    During the processing of used nuclear fuel, volatile radionuclides will be discharged to the atmosphere if no recovery processes are in place to limit their release. The volatile radionuclides of concern are 3H, 14C, 85Kr, and 129I. Methods are being developed, via adsorption and absorption unit operations, to capture these radionuclides. It is necessary to model these unit operations to aid in the evaluation of technologies and in the future development of an advanced used nuclear fuel processing plant. A collaboration between Fuel Cycle Research and Development Offgas Sigma Team member INL and a NEUP grant including ORNL, Syracuse University, and Georgia Institute of Technology has been formed to develop off gas models and support off gas research. This report is discusses the development of a tritium specific adsorption model. Using the OSPREY model and integrating it with a fundamental level isotherm model developed under and experimental data provided by the NEUP grant, the tritium specific adsorption model was developed.

  16. 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.

  17. Off-gas Adsorption Model and Simulation - OSPREY

    SciTech Connect

    Veronica J Rutledge

    2013-10-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes is expected to provide substantial cost savings and many technical benefits. To support this capability, a modeling effort focused on the off-gas treatment system of a used nuclear fuel recycling facility is in progress. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and REcoverY (OSPREY) models the adsorption of offgas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas composition, sorbent and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data can be obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. In addition to concentration data, the model predicts temperature along the column length as a function of time and pressure drop along the column length. A description of the OSPREY model, results from krypton adsorption modeling and plans for modeling the behavior of iodine, xenon, and tritium will be discussed.

  18. Exact matrix treatment of statistical mechanical lattice model of adsorption induced gate opening in metal-organic frameworks

    NASA Astrophysics Data System (ADS)

    Dunne, Lawrence J.; Manos, George

    2015-05-01

    Here we present a statistical mechanical lattice model which is exactly solvable using a matrix method and allows treatment of adsorption induced gate opening structural transformations of metal-organic frameworks which are nanoporous materials with exceptional adsorption properties. Modelling of these structural changes presents a serious theoretical challenge when the solid and gas species are treated in an even handed way. This exactly solvable model complements other simulation based approaches. The methodology presented here highlights the competition between the potential for adsorption and the energy required for structural transition as a driving force for the features in the adsorption isotherms.

  19. Off-gas adsorption model and simulation - OSPREY

    SciTech Connect

    Rutledge, V.J.

    2013-07-01

    A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes is expected to provide substantial cost savings and many technical benefits. To support this capability, a modeling effort focused on the off-gas treatment system of a used nuclear fuel recycling facility is in progress. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and Recovery (OSPREY) models the adsorption of offgas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas composition, sorbent and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data can be obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. In addition to concentration data, the model predicts temperature along the column length as a function of time and pressure drop along the column length. A description of the OSPREY model, results from krypton adsorption modeling and plans for modeling the behavior of iodine, xenon, and tritium will be discussed. (author)

  20. Kinetic model of water vapour adsorption by gluten-free starch

    NASA Astrophysics Data System (ADS)

    Ocieczek, Aneta; Kostek, Robert; Ruszkowska, Millena

    2015-01-01

    This study evaluated the kinetics of water vapour adsorption on the surface of starch molecules derived from wheat. The aim of the study was to determine an equation that would allow estimation of water content in tested material in any timepoint of the adsorption process aimed at settling a balance with the environment. An adsorption isotherm of water vapour on starch granules was drawn. The parameters of the Guggenheim, Anderson, and De Boer equation were determined by characterizing the tested product and adsorption process. The equation of kinetics of water vapour adsorption on the surface of starch was determined based on the Guggenheim, Anderson, and De Boer model describing the state of equilibrium and on the model of a first-order linear inert element describing the changes in water content over time.

  1. Critical analysis of the apoferritin adsorption at solid-liquid interfaces in the framework of a particular adsorption model

    NASA Astrophysics Data System (ADS)

    Lavalle, Ph.; Gergely, C.; Lustig, A.; Ball, V.

    2000-11-01

    The adsorption mechanism of horse spleen apoferritin on smooth Si(Ti)O2 surfaces was investigated by means of optical wave guide lightmode spectroscopy (OWLS) as well as with atomic force microscopy (AFM), for which images of high resolution were obtained on muscovite mica surfaces. By the use of both experimental methods, the adsorption process could be studied from a kinetic as well as from a statistical thermodynamics point of view. This approach allowed to test the hypothesis of the occurrence of a particular type of deposition mechanism, namely the random sequential adsorption (RSA), by evaluating all the requirements that should be fulfilled in such a process. Only the requirement relative to the kinetics of the adsorption process, and subsequently, the estimation of the surface coverage at saturation is fulfilled by our experiments. From the fit of the theoretical kinetic equations corresponding to the RSA model to the experimental adsorption kinetics we find that the apoferritin molecules occupy an area of 140±30 nm2, in agreement with the values found by counting the number of particles per unit area in the AFM experiments and also with the saturation level of the adsorption isotherm. From our experiments we found that the evolution of the surface coverage close to saturation did not follow the expected power law evolution with time in the framework of the RSA model. Moreover, the dependence of the density fluctuations on the sub-surface area in the AFM image is not consistent with the expected evolution obtained by computer simulations based on the RSA model. These results emphasize the difficulty to study the adsorption mechanism of proteins at solid—liquid interfaces in the framework of any given adsorption model.

  2. Non isothermal model free kinetics for pyrolysis of rice straw.

    PubMed

    Mishra, Garima; Bhaskar, Thallada

    2014-10-01

    The kinetics of thermal decomposition of rice straw was studied by thermogravimetry. Non-isothermal thermogravimetric data of rice straw decomposition in nitrogen atmosphere at six different heating rates of 5-40 °C/min was used for evaluating kinetics using several model free kinetic methods. The results showed that the decomposition process exhibited two zones of constant apparent activation energies. The values ranged from 142 to 170 kJ/mol (E(avg) = 155.787 kJ/mol), and 170 to 270 kJ/mol (E(avg) = 236.743 kJ/mol) in the conversion range of 5-60% and 61-90% respectively. These values were used to determine the reaction mechanism of process using master plots and compensation parameters. The results show that the reaction mechanism of whole process can be kinetically characterized by two successive reactions, a diffusion reaction followed by a third order rate equation. The kinetic results were validated using isothermal predictions. The results derived are useful for development and optimization of biomass thermochemical conversion systems. PMID:25105267

  3. Adsorption isotherms and structure of cationic surfactants adsorbed on mineral oxide surfaces prepared by atomic layer deposition.

    PubMed

    Wangchareansak, Thipvaree; Craig, Vincent S J; Notley, Shannon M

    2013-12-01

    The adsorption isotherms and aggregate structures of adsorbed surfactants on smooth thin-film surfaces of mineral oxides have been studied by optical reflectometry and atomic force microscopy (AFM). Films of the mineral oxides of titania, alumina, hafnia, and zirconia were produced by atomic layer deposition (ALD) with low roughness. We find that the surface strongly influences the admicelle organization on the surface. At high concentrations (2 × cmc) of cetyltrimethylammonium bromide (CTAB), the surfactant aggregates on a titania surface exhibit a flattened admicelle structure with an average repeat distance of 8.0 ± 1.0 nm whereas aggregates on alumina substrates exhibit a larger admicelle with an average separation distance of 10.5 ± 1.0 nm. A wormlike admicelle structure with an average separation distance of 7.0 ± 1.0 nm can be observed on zirconia substrates whereas a bilayered aggregate structure on hafnia substrates was observed. The change in the surface aggregate structure can be related to an increase in the critical packing parameter through a reduction in the effective headgroup area of the surfactant. The templating strength of the surfaces are found to be hafnia > alumina > zirconia > titania. Weakly templating surfaces are expected to have superior biocompatibility.

  4. A Constitutive Model for Isothermal Pseudoelasticity Coupled with Plasticity

    NASA Astrophysics Data System (ADS)

    Jiang, Dongjie; Landis, Chad M.

    2016-10-01

    In this paper, a new constitutive model for isothermal pseudoelastic shape memory alloys is presented. The model is based upon a kinematic hardening framework that was previously developed for ferroelastic and ferroelectric switching behavior. The basis of the model includes a transformation surface, an associated flow rule for transformation strain, and kinematic hardening with the back stresses represented by a transformation potential that is dependent upon the transformation strain. In contrast to many models that introduce tension/compression asymmetry by devising transformation surfaces in terms of invariants of the stress tensor, this model achieves this capability by means of expressing the transformation potential from which the back stresses are derived as a weighted mix of two potentials that are, respectively, calibrated to measured tensile and compressive responses. Additionally, in this model, plastic deformation is allowed to occur at high stresses by employing a standard J2 -based yield surface with isotropic hardening. Finally, to demonstrate the ability of the constitutive model to perform in highly non-proportional loading states, some finite element simulations on crack tip fields are presented.

  5. A transverse isotropic model for microporous solids: Application to coal matrix adsorption and swelling

    NASA Astrophysics Data System (ADS)

    Espinoza, D. N.; Vandamme, M.; Dangla, P.; Pereira, J.-M.; Vidal-Gilbert, S.

    2013-12-01

    Understanding the adsorption-induced swelling in coal is critical for predictable and enhanced coal bed methane production. The coal matrix is a natural anisotropic disordered microporous solid. We develop an elastic transverse isotropic poromechanical model for microporous solids which couples adsorption and strain through adsorption stress functions and expresses the adsorption isotherm as a multivariate function depending on fluid pressure and solid strains. Experimental data from the literature help invert the anisotropic adsorptive-mechanical properties of Brzeszcze coal samples exposed to CO2. The main findings include the following: (1) adsorption-induced swelling can be modeled by including fluid-specific and pressure-dependent adsorption stress functions into equilibrium equations, (2) modeling results suggest that swelling anisotropy is mostly caused by anisotropy of the solid mechanical properties, and (3) the total amount of adsorbed gas measured by immersing coal in the adsorbate overestimates adsorption amount compared to in situ conditions up to ˜20%. The developed fully coupled model can be upscaled to determine the coal seam permeability through permeability-stress relationships.

  6. Kinetic modeling of liquid-phase adsorption of Congo red dye using guava leaf-based activated carbon

    NASA Astrophysics Data System (ADS)

    Ojedokun, Adedamola Titi; Bello, Olugbenga Solomon

    2016-02-01

    Guava leaf, a waste material, was treated and activated to prepare adsorbent. The adsorbent was characterized using Scanning Electron Microscopy (SEM), Fourier Transform Infra Red (FTIR) and Energy-Dispersive X-ray (EDX) techniques. The carbonaceous adsorbent prepared from guava leaf had appreciable carbon content (86.84 %). The adsorption of Congo red dye onto guava leaf-based activated carbon (GLAC) was studied in this research. Experimental data were analyzed by four different model equations: Langmuir, Freundlich, Temkin and Dubinin-Radushkevich isotherms and it was found to fit Freundlich equation most. Adsorption rate constants were determined using pseudo-first-order, pseudo-second-order, Elovich and intraparticle diffusion model equations. The results clearly showed that the adsorption of CR dye onto GLAC followed pseudo-second-order kinetic model. Intraparticle diffusion was involved in the adsorption process. The mean energy of adsorption calculated from D-R isotherm confirmed the involvement of physical adsorption. Thermodynamic parameters were obtained and it was found that the adsorption of CR dye onto GLAC was an exothermic and spontaneous process at the temperatures under investigation. The maximum adsorption of CR dye by GLAC was found to be 47.62 mg/g. The study shows that GLAC is an effective adsorbent for the adsorption of CR dye from aqueous solution.

  7. Adsorption properties of an activated carbon for 18 cytokines and HMGB1 from inflammatory model plasma.

    PubMed

    Inoue, Satoru; Kiriyama, Kentaro; Hatanaka, Yoshihiro; Kanoh, Hirofumi

    2015-02-01

    The ability of an activated carbon (AC) to adsorb 18 different cytokines with molecular weights ranging from 8 kDa to 70 kDa and high mobility group box-1 (HMGB1) from inflammatory model plasma at 310 K and the mechanisms of adsorption were examined. Porosity analysis using N2 gas adsorption at 77K showed that the AC had micropores with diameters of 1-2 nm and mesopores with diameters of 5-20 nm. All 18 cytokines and HMGB1 were adsorbed on the AC; however, the shapes of the adsorption isotherms changed depending on the molecular weight. The adsorption isotherms for molecules of 8-10 kDa, 10-20 kDa, 20-30 kDa, and higher molecular weights were classified as H-2, L-3, S-3, and S-1 types, respectively. These results suggested that the adsorption mechanism for the cytokines and HMGB1 in the mesopores and on the surface of the AC differed as a function of the molecular weight. On the basis of these results, it can be concluded that AC should be efficient for cytokine adsorption.

  8. Differential Binding Models for Direct and Reverse Isothermal Titration Calorimetry.

    PubMed

    Herrera, Isaac; Winnik, Mitchell A

    2016-03-10

    Isothermal titration calorimetry (ITC) is a technique to measure the stoichiometry and thermodynamics from binding experiments. Identifying an appropriate mathematical model to evaluate titration curves of receptors with multiple sites is challenging, particularly when the stoichiometry or binding mechanism is not available. In a recent theoretical study, we presented a differential binding model (DBM) to study calorimetry titrations independently of the interaction among the binding sites (Herrera, I.; Winnik, M. A. J. Phys. Chem. B 2013, 117, 8659-8672). Here, we build upon our DBM and show its practical application to evaluate calorimetry titrations of receptors with multiple sites independently of the titration direction. Specifically, we present a set of ordinary differential equations (ODEs) with the general form d[S]/dV that can be integrated numerically to calculate the equilibrium concentrations of free and bound species S at every injection step and, subsequently, to evaluate the volume-normalized heat signal (δQ(V) = δq/dV) of direct and reverse calorimetry titrations. Additionally, we identify factors that influence the shape of the titration curve and can be used to optimize the initial concentrations of titrant and analyte. We demonstrate the flexibility of our updated DBM by applying these differentials and a global regression analysis to direct and reverse calorimetric titrations of gadolinium ions with multidentate ligands of increasing denticity, namely, diglycolic acid (DGA), citric acid (CIT), and nitrilotriacetic acid (NTA), and use statistical tests to validate the stoichiometries for the metal-ligand pairs studied.

  9. Phycoremediation and adsorption isotherms of cadmium and copper ions by Merismopedia tenuissima and their effect on growth and metabolism.

    PubMed

    Fawzy, Mustafa A

    2016-09-01

    The current study tends to investigate the removal of cadmium and copper ions by Merismopedia tenuissima, grown in different concentrations of cadmium and copper ions, as well to investigate their effects on growth and metabolism. Sorption isotherms of Langmuir and Freundlich were obtained for the quantitative description of cadmium and copper uptake by M. tenuissima. Langmuir model adequately to describe the data of biosorption for these metals. However, the Freundlich model could work well in case of Cu(2+) only. M. tenuissima appears to be more efficient for removing Cd(2+) ions than Cu(2+). However, the affinity constant of Cu(2+) on the biomass of M. tenuissima was higher than Cd(2+) indicating that M. tenuissima is more tolerant to Cd(2+) phytotoxicity than Cu(2+). FTIR analysis of algae with and without biosorption revealed the presence of carboxyl, amino, amide and hydroxyl groups, which were responsible for biosorption of Cd(+2) and Cu(+2) ions. PMID:27458699

  10. A biosorption isotherm model for the removal of reactive azo dyes by inactivated mycelia of Cunninghamella elegans UCP542.

    PubMed

    Ambrósio, Sandra T; Vilar, José C; Silva, Carlos A Alves da; Okada, Kaoru; Nascimento, Aline E; Longo, Ricardo L; Campos-Takaki, Galba M

    2012-01-04

    The biosorption of three reactive azo dyes (red, black and orange II) found in textile effluents by inactive mycelium of Cunninghamella elegans has been investigated. It was found that after 120 hours of contact the adsorption led to 70%, 85%, 93% and 88% removal of reactive orange II, reactive black, reactive red and a mixture of them, respectively. The mycelium surface was found to be selective towards the azo dyes in the following order: reactive red > reactive black > orange II. Dye removal from a mixture solution resulted in 48.4 mg/g retention by mycelium and indicated a competition amongst the dyes for the cellular surface. A Freundlich adsorption isotherm model exhibited a better fit, thus suggesting the presence of heterogeneous binding sites. Electrondense deposits observed on the mycelium ultrastructure suggest that the dyes are mainly retained under the cellular surface of the inactive biomass of C. elegans.

  11. Analysis of the statistical thermodynamic model for nonlinear binary protein adsorption equilibria.

    PubMed

    Zhou, Xiao-Peng; Su, Xue-Li; Sun, Yan

    2007-01-01

    The statistical thermodynamic (ST) model was used to study nonlinear binary protein adsorption equilibria on an anion exchanger. Single-component and binary protein adsorption isotherms of bovine hemoglobin (Hb) and bovine serum albumin (BSA) on DEAE Spherodex M were determined by batch adsorption experiments in 10 mM Tris-HCl buffer containing a specific NaCl concentration (0.05, 0.10, and 0.15 M) at pH 7.40. The ST model was found to depict the effect of ionic strength on the single-component equilibria well, with model parameters depending on ionic strength. Moreover, the ST model gave acceptable fitting to the binary adsorption data with the fitted single-component model parameters, leading to the estimation of the binary ST model parameter. The effects of ionic strength on the model parameters are reasonably interpreted by the electrostatic and thermodynamic theories. The effective charge of protein in adsorption phase can be separately calculated from the two categories of the model parameters, and the values obtained from the two methods are consistent. The results demonstrate the utility of the ST model for describing nonlinear binary protein adsorption equilibria.

  12. DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V).

    PubMed

    Kulkarni, Ambarish R; Sholl, David S

    2015-08-01

    Generic force fields such as UFF and DREIDING are widely used for predicting molecular adsorption and diffusion in metal-organic frameworks (MOFs), but the accuracy of these force fields is unclear. We describe a general framework for developing transferable force fields for modeling the adsorption of alkanes in a nonflexible MIL-47(V) MOF using periodic density functional theory (DFT) calculations. By calculating the interaction energies for a large number of energetically favorable adsorbate configurations using DFT, we obtain a force field that gives good predictions of adsorption isotherms, heats of adsorption, and diffusion properties for a wide range of alkanes and alkenes in MIL-47(V). The force field is shown to be transferable to related materials such as MIL-53(Cr) and is used to calculate the free-energy differences for the experimentally observed phases of MIL-53(Fe).

  13. Predicting Arsenate Adsorption by Soils Using Soil Chemical Parameters in the Constant Capacitance Model

    NASA Astrophysics Data System (ADS)

    Goldberg, S. R.; Lesch, S. M.; Suarez, D. L.

    2004-12-01

    Prediction of arsenate, As(V), adsorption and transport in soils requires detailed studies of As(V) adsorption and subsequent determination of model parameters. Arsenate adsorption on 49 soil samples belonging to six different soil orders was investigated as a function of solution pH (3-10). The set of soils consisted of two subgroups: one from the Midwestern U.S. and one primarily from the southwestern U.S. For most soils, As(V) adsorption increased with increasing solution pH, reached a maximum around pH 6-7, and decreased with further increases in solution pH. The constant capacitance model, a chemical surface complexation model, was well able to describe As(V) adsorption on the soil samples as a function of solution pH by simultaneously optimizing three As(V) surface complexation constants. The ability to describe As(V) adsorption as a function of pH represents an advancement over the Langmuir and Freundlich adsorption isotherm approaches. A general regression model was developed for predicting soil As(V) surface complexation constants from easily measured soil chemical characteristics using the As(V) adsorption data for 44 of the soils. These chemical properties were: cation exchange capacity (CEC), surface area (SA), inorganic carbon content (IOC), organic carbon content (OC), and iron oxide content (Fe). A preliminary analysis determined that the mean surface complexation constant values for the two soil subgroups were statistically different. For this reason, while the regression model equations for each soil subgroup contained common intercepts and ln(CEC) terms, the ln(IOC), ln(OC), ln(Fe), and ln(SA) terms were different. The constant capacitance model was able to predict As(V) adsorption on most of the 44 soils using the As(V) surface complexation constants predicted from the regression equations. The prediction equations were used to obtain values for As(V) surface complexation constants for the remaining five soils that had not been used to obtain the

  14. Modeling the Adsorption of Oxalate onto Montmorillonite.

    PubMed

    Ramos, M Elena; Emiroglu, Caglayan; García, David; Sainz-Díaz, C Ignacio; Huertas, F Javier

    2015-11-01

    In this work, a multiscale modeling of the interaction of oxalate with clay mineral surfaces from macroscale thermodynamic equilibria simulations to atomistic calculations is presented. Previous results from macroscopic adsorption data of oxalate on montmorillonite in 0.01 M KNO3 media at 25 °C within the pH range from 2.5 to 9 have been used to develop a surface complexation model. The experimental adsorption edge data were fitted using the triple-layer model (TLM) with the aid of the FITEQL 4.0 computer program. Surface complexation of oxalate is described by two reactions: >AlOH + Ox(2-) + 2H(+) = >AlOxH + H2O (log K = 14.39) and >AlOH + Ox(2-) + H(+) = >AlOx(-) + H2O (log K = 10.39). The monodentate complex >AlOxH dominated adsorption below pH 4, and the bidentate complex >AlOx(-) was predominant at higher pH values. Both of the proposed inner-sphere oxalate species are qualitatively consistent with previously published diffuse reflectance FTIR spectroscopic results for oxalate on montmorillonite edge surface (Chem. Geol. 2014, 363, 283-292). Atomistic computational studies have been performed to understand the interactions at the molecular level between adsorbates and mineral surface, showing the atomic structures and IR frequency shifts of the adsorption complexes of oxalate with the edge surface of a periodic montmorillonite model. PMID:26444928

  15. Isotherm-Based Thermodynamic Models for Solute Activities of Organic Acids with Consideration of Partial Dissociation.

    PubMed

    Nandy, Lucy; Ohm, Peter B; Dutcher, Cari S

    2016-06-23

    Organic acids make up a significant fraction of the organic mass in atmospheric aerosol particles. The calculation of gas-liquid-solid equilibrium partitioning of the organic acid is therefore critical for accurate determination of atmospheric aerosol physicochemical properties and processes such as new particle formation and activation to cloud condensation nuclei. Previously, an adsorption isotherm-based statistical thermodynamic model was developed for capturing solute concentration-activity relationships for multicomponent aqueous solutions over the entire concentration range (Dutcher et al. J. Phys. Chem. C/A 2011, 2012, 2013), with model parameters for energies of adsorption successfully related to dipole-dipole electrostatic forces in solute-solvent and solvent-solvent interactions for both electrolytes and organics (Ohm et al. J. Phys. Chem. A 2015). However, careful attention is needed for weakly dissociating semivolatile organic acids. Dicarboxylic acids, such as malonic acid and glutaric acid are treated here as a mixture of nondissociated organic solute (HA) and dissociated solute (H(+) + A(-)). It was found that the apparent dissociation was greater than that predicted by known dissociation constants alone, emphasizing the effect of dissociation on osmotic and activity coefficient predictions. To avoid additional parametrization from the mixture approach, an expression was used to relate the Debye-Hückel hard-core collision diameter to the adjustable solute-solvent intermolecular distance. An improved reference state treatment for electrolyte-organic aqueous mixtures, such as that observed here with partial dissociation, has also been proposed. This work results in predictive correlations for estimation of organic acid and water activities for which there is little or no activity data.

  16. Isotherm-Based Thermodynamic Models for Solute Activities of Organic Acids with Consideration of Partial Dissociation.

    PubMed

    Nandy, Lucy; Ohm, Peter B; Dutcher, Cari S

    2016-06-23

    Organic acids make up a significant fraction of the organic mass in atmospheric aerosol particles. The calculation of gas-liquid-solid equilibrium partitioning of the organic acid is therefore critical for accurate determination of atmospheric aerosol physicochemical properties and processes such as new particle formation and activation to cloud condensation nuclei. Previously, an adsorption isotherm-based statistical thermodynamic model was developed for capturing solute concentration-activity relationships for multicomponent aqueous solutions over the entire concentration range (Dutcher et al. J. Phys. Chem. C/A 2011, 2012, 2013), with model parameters for energies of adsorption successfully related to dipole-dipole electrostatic forces in solute-solvent and solvent-solvent interactions for both electrolytes and organics (Ohm et al. J. Phys. Chem. A 2015). However, careful attention is needed for weakly dissociating semivolatile organic acids. Dicarboxylic acids, such as malonic acid and glutaric acid are treated here as a mixture of nondissociated organic solute (HA) and dissociated solute (H(+) + A(-)). It was found that the apparent dissociation was greater than that predicted by known dissociation constants alone, emphasizing the effect of dissociation on osmotic and activity coefficient predictions. To avoid additional parametrization from the mixture approach, an expression was used to relate the Debye-Hückel hard-core collision diameter to the adjustable solute-solvent intermolecular distance. An improved reference state treatment for electrolyte-organic aqueous mixtures, such as that observed here with partial dissociation, has also been proposed. This work results in predictive correlations for estimation of organic acid and water activities for which there is little or no activity data. PMID:27222917

  17. Use of solid waste for chemical stabilization: Adsorption isotherms and {sup 13}C solid-state NMR study of hazardous organic compounds sorbed on coal fly ash

    SciTech Connect

    Netzel, D.A.; Lane, D.C.; Rovani, J.F.; Cox, J.D.; Clark, J.A.; Miknis, F.P.

    1993-09-01

    Adsorption of hazardous organic compounds on the Dave Johnston plant fly ash is described. Fly ash from Dave Johnston and Laramie River power plants were characterized using elemental, x-ray, and {sup 29}Si NMR; the Dave Johnston (DJ) fly ash had higher quartz contents, while the Laramie River fly ash had more monomeric silicate anions. Adsorption data for hydroaromatics and chlorobenzenes indicate that the adsorption capacity of DJ coal fly ash is much less than that of activated carbon by a factor of >3000; but it is needed to confirm that solid-gas and solid-liquid equilibrium isotherms can indeed be compared. However, for pyridine, pentachlorophenol, naphthalene, and 1,1,2,2-tetrachloroethane, the DJ fly ash appears to adsorb these compounds nearly as well as activated carbon. {sup 13}C NMR was used to study the adsorption of hazardous org. cpds on coal fly ash; the nuclear spin relaxation times often were very long, resulting in long experimental times to obtain a spectrum. Using a jumbo probe, low concentrations of some hazardous org. cpds could be detected; for pentachlorophenol adsorbed onto fly ash, the chemical shift of the phenolic carbon was changed. Use of NMR to study the adsorption needs further study.

  18. Maghemite nanosorbcats for methylene blue adsorption and subsequent catalytic thermo-oxidative decomposition: Computational modeling and thermodynamics studies.

    PubMed

    El-Qanni, Amjad; Nassar, Nashaat N; Vitale, Gerardo; Hassan, Azfar

    2016-01-01

    In this study methylene blue (MB) has been investigated for its adsorption and subsequent catalytic thermo-oxidative decomposition on surface of maghemite (γ-Fe2O3) nanoparticles. The experimental adsorption isotherm fit well to the Freundlich model, indicating multi-sites adsorption. Computational modeling of the interaction between the MB molecule and γ-Fe2O3 nanoparticle surface was carried out to get more insights into its adsorption behavior. Adsorption energies of MB molecules on the surface indicated that there are different adsorption sites on the surface of γ-Fe2O3 confirming the findings regarding the adsorption isotherm. The catalytic activity of the γ-Fe2O3 nanoparticles toward MB thermo-oxidative decomposition has been confirmed by subjecting the adsorbed MB to a thermo oxidation process up to 600 °C in a thermogravimetric analyzer. The experimental results showed a catalytic activity for post adsorption oxidation. The oxidation kinetics were studied using the Ozawa-Flyn-Wall (OFW) corrected method. The most probable mechanism functions were fifth and third orders for virgin MB and MB adsorbed onto γ-Fe2O3 nanoparticles, respectively. Moreover, the results of thermodynamic transition state parameters, namely changes in Gibbs free energy of activation (ΔG(‡)), enthalpy of activation (ΔH(‡)), and entropy of activation (ΔS(‡)), emphasized the catalytic activity of γ-Fe2O3 nanoparticles toward MB oxidation.

  19. Simulations of isothermal processes in the semilocalized transition (SLT) model of thermoluminescence (TL)

    NASA Astrophysics Data System (ADS)

    Pagonis, Vasilis; Kulp, Christopher

    2010-05-01

    Semilocalized transition (SLT) kinetic models for thermoluminescence (TL) contain characteristics of both a localized transition (LT) and of a single trap model. TL glow curves within SLT models typically contain contain two TL peaks; the first peak corresponds to the intra-pair luminescence due to LTs and the second TL peak corresponds to delocalized transitions involving the conduction band (CB). The latter delocalized TL peak has also been found to exhibit non-typical double-peak structure, in which the main TL peak is accompanied by a smaller peak called the displacement peak. This paper describes the simulation of isothermal luminescence signals using a previously published SLT model. It is found that these simulated isothermal signals exhibit several unusual time characteristics. Isothermal signals associated with the LTs follow first order kinetics and are therefore described by single decaying exponentials. However, isothermal signals associated with delocalized transitions show a non-typical complex structure characterized by several time regions with different decay characteristics. For certain values of the parameters in the SLT model the isothermal signals can also exhibit non-monotonic behaviour as a function of time. Another notable result from the simulations is that isothermal currents (which are proportional to the concentration of electrons in the CB) can persist for very long periods of time, even after the apparent termination of the isothermal luminescence signals. It is concluded that isothermal processes described by the SLT model depend strongly on the presence of SLTs, in contrast to previous studies using Monte Carlo simulations, which showed a weak interdependence of these phenomena. The simulations in this paper suggest that isothermal experiments offer a sensitive method for detecting the presence of SLTs in a dosimetric material.

  20. Development of facile property calculation model for adsorption chillers based on equilibrium adsorption cycle

    NASA Astrophysics Data System (ADS)

    Yano, Masato; Hirose, Kenji; Yoshikawa, Minoru; Thermal management technology Team

    Facile property calculation model for adsorption chillers was developed based on equilibrium adsorption cycles. Adsorption chillers are one of promising systems that can use heat energy efficiently because adsorption chillers can generate cooling energy using relatively low temperature heat energy. Properties of adsorption chillers are determined by heat source temperatures, adsorption/desorption properties of adsorbent, and kinetics such as heat transfer rate and adsorption/desorption rate etc. In our model, dependence of adsorption chiller properties on heat source temperatures was represented using approximated equilibrium adsorption cycles instead of solving conventional time-dependent differential equations for temperature changes. In addition to equilibrium cycle calculations, we calculated time constants for temperature changes as functions of heat source temperatures, which represent differences between equilibrium cycles and real cycles that stemmed from kinetic adsorption processes. We found that the present approximated equilibrium model could calculate properties of adsorption chillers (driving energies, cooling energies, and COP etc.) under various driving conditions quickly and accurately within average errors of 6% compared to experimental data.

  1. Oxalate adsorption at a plagioclase (An47) surface and models for ligand-promoted dissolution

    USGS Publications Warehouse

    Stillings, L.L.; Drever, J.I.; Poulson, S.R.

    1998-01-01

    Previous work on adsorption of oxalate at aluminosilicate surfaces suggests that maximum adsorption occurs through a bidentate attachment of the organic ligand, at near-neutral pH. Rates of ligand-promoted dissolution are expected to be greatest at this pH as well. We tested this model by measuring oxalate adsorption on the surface of andesine (An47), in solutions of pH 3- 5 and total oxalate concentrations of 0-8 mM. Contrary to expectation, the greatest adsorption density of 24 ??mol m-2 total oxalate was observed at pH 3 and 8 mM total oxalate. Adsorption is dependent upon the activities of both oxalate (C2O42-) and bioxalate (HC2O4-) in solution and can be modeled with either a two-term Langmuir or a two-term Freundlich isotherm. A Freundlich adsorption model provided the best fit to rate data because it was not constrained to a finite number of adsorption sites, as was the Langmuir model. The two-term ligand adsorption model was incorporated into a rate model: R(tot) = k(H-)[H(ads)/+](L) + k(HOx-)[HOx(ads)/-] + k(Ox2- )[Ox2(ads)/-] where R(tot) is the net dissolution rate of the feldspar, [i(ads)] is the concentration of species i adsorbed to the surface, and k(i) is the rate constant for release of the surface complex. The model was fit to data for oxalate-promoted dissolution of andesine, resulting in estimates for the rate constants of k(HOx-) = 1.16 x 10-12, k(Ox2-) = 1.05 x 10-12, and k(H-) = 9.61 x 10-13 mol of feldspar (??mol of i) (??mol of i)-1 s-1.Previous work on adsorption of oxalate at aluminosilicate surfaces suggests that maximum adsorption occurs through a bidentate attachment of the organic ligand, at near-neutral pH. Rates of ligand-promoted dissolution are expected to be greatest at this pH as well. We tested this model by measuring oxalate adsorption on the surface of andesine (An47), in solutions of pH 3-5 and total oxalate concentrations of 0-8 mM. Contrary to expectation, the greatest adsorption density of 24 ??mol m-2 total oxalate was

  2. Adsorption and Separation Modeling of Porous Networks

    NASA Astrophysics Data System (ADS)

    Malanoski, Anthony; van Swol, Frank

    2001-03-01

    With the advent of self-assembly techniques has come the potential to tailor materials for adsorption and separation applications. For example, using surfactants as templating agents it is now feasible to finely control both the three-dimensional (3D) porosity as well as the surface chemistry. With an eye on assisting the emerging materials design we have embarked on a program that focuses on modeling adsorption/desorption, reactions and permeation phenomena in such structures. What makes the modeling particularly challenging is the coupling of length scales. The role of the atomic length scale features such as surface reactions and surface structure must be captured as well as the role of the network connectivity and other larger length scales. The latter include the pore shape and length, and the presence of external surfaces. This paper reports on how we employ refineable lattice models to tackle the modeling problems. We use both equilibrium and non-equilibrium Monte Carlo (MC) and 3D density functional theory (DFT) techniques to study the equilibrium and transport behavior in nanostructured porous materials. We will present 1) results of both adsorption/desorption hysteresis in large regular and random networks and 2) the results of using reactive sites in separation membranes, and compare these with experiments.

  3. Temperature dependence of adsorption of PEGylated lysozyme and pure polyethylene glycol on a hydrophobic resin: comparison of isothermal titration calorimetry and van't Hoff data.

    PubMed

    Werner, Albert; Hackemann, Eva; Hasse, Hans

    2014-08-22

    The influence of temperature on the adsorption of PEGylated lysozyme and pure PEG on Toyopearl PPG-600M, a hydrophobic resin, is studied by batch equilibrium measurements and pulse response experiments. Differently PEGylated lysozymes are used for the studies, enabling a systematic variation of the solute properties. Either ammonium sulfate or sodium chloride are added. The enthalpy of adsorption is calculated from a van't Hoff analysis based on these data. It is also directly measured by Isothermal Titration Calorimetry. In the investigated temperature range from 5 °C to 35 °C adsorption is favored by higher temperatures and hence endothermic. The results of the van't Hoff analysis of the equilibrium and the pulse response data agree well. Discrepancies between enthalpies of adsorption obtained by calorimetry and van't Hoff analysis are found and discussed. We conclude that the most likely explanation is that thermodynamic equilibrium is not reached in the experiments even though they were carried out carefully and in the generally accepted way.

  4. Sorption Modeling of Strontium, Plutonium, Uranium and Neptunium Adsorption on Monosodium Titanate

    SciTech Connect

    Fondeur, F.F.

    2003-10-30

    We examined the ability of various equilibrium isotherms to replicate the available data for the adsorption of strontium (Sr), plutonium (Pu), uranium (U) and neptunium (Np) on monosodium titanate (MST) during the treatment of simulated and actual Savannah River Site high-level waste. The analysis considered 29 isotherm models from the literature. As part of this study, we developed a general method for selecting the best isotherm models. The selection criteria for rating the isotherms considered the relative error in predicting the experimental data, the complexity of the mathematical expressions, the thermodynamic validity of the expressions, and statistical significance for the expressions. The Fowler Guggenheim-Jovanovic Freundlich (FG-JF), the Fowler Guggenheim-Langmuir Freundlich (FG-LF) and the Dubinin-Astashov (DA) models each reliably predicted the actinide and strontium adsorption on MST. The first two models describe the adsorption process by single layer formation and later al interactions between adsorbed sorbates while the Dubinin-Astashov model assumes volume filling of micropores (by osmotic pressure difference). These two mechanisms include mutually exclusive assumptions. However, we can not determine which model best represents the various adsorption mechanisms on MST. Based on our analysis, the DA model predicted the data well. The DA model assumes that an initial sorption layer forms after which networking begins in the pore spaces, filling the volume by a second mechanism. If this mechanism occurs in MST, as the experimental data suggests, then we expect all the empty and closed spaces of MST to contain actinides and strontium when saturated. Prior microstructure analyses determined that the MST surface is best described as heterogeneous (i.e., a semi-crystalline outer layer on an amorphous core) or composite material for adsorption. Therefore, we expect the empty spaces (of nanometer size) between the crystalline units in the fibrous material

  5. Modeling the adsorption of mixed gases based on pure gas adsorption properties

    NASA Astrophysics Data System (ADS)

    Tzabar, N.; Holland, H. J.; Vermeer, C. H.; ter Brake, H. J. M.

    2015-12-01

    Sorption-based Joule-Thomson (JT) cryocoolers usually operate with pure gases. A sorption-based compressor has many benefits; however, it is limited by the pressure ratios it can provide. Using a mixed-refrigerant (MR) instead of a pure refrigerant in JT cryocoolers allows working at much lower pressure ratios. Therefore, it is attractive using MRs in sorption- based cryocoolers in order to reduce one of its main limitations. The adsorption of mixed gases is usually investigated under steady-state conditions, mainly for storage and separation processes. However, the process in a sorption compressor goes through various temperatures, pressures and adsorption concentrations; therefore, it differs from the common mixed gases adsorption applications. In order to simulate the sorption process in a compressor a numerical analysis for mixed gases is developed, based on pure gas adsorption characteristics. The pure gas adsorption properties have been measured for four gases (nitrogen, methane, ethane, and propane) with Norit-RB2 activated carbon. A single adsorption model is desired to describe the adsorption of all four gases. This model is further developed to a mixed-gas adsorption model. In future work more adsorbents will be tested using these four gases and the adsorption model will be verified against experimental results of mixed-gas adsorption measurements.

  6. Modeling and Experimental Studies of Mercury Oxidation and Adsorption in a Fixed-Bed Reactor

    SciTech Connect

    Buitrago, Paula A.; Morrill, Mike; Lighty, JoAnn S.; Silcox, Geoffrey D.

    2009-06-15

    This report presents experimental and modeling mercury oxidation and adsorption data. Fixed-bed and single-particle models of mercury adsorption were developed. The experimental data were obtained with two reactors: a 300-W, methane-fired, tubular, quartz-lined reactor for studying homogeneous oxidation reactions and a fixed-bed reactor, also of quartz, for studying heterogeneous reactions. The latter was attached to the exit of the former to provide realistic combustion gases. The fixed-bed reactor contained one gram of coconut-shell carbon and remained at a temperature of 150°C. All methane, air, SO2, and halogen species were introduced through the burner to produce a radical pool representative of real combustion systems. A Tekran 2537A Analyzer coupled with a wet conditioning system provided speciated mercury concentrations. At 150°C and in the absence of HCl or HBr, the mercury uptake was about 20%. The addition of 50 ppm HCl caused complete capture of all elemental and oxidized mercury species. In the absence of halogens, SO2 increased the mercury adsorption efficiency to up to 30 percent. The extent of adsorption decreased with increasing SO2 concentration when halogens were present. Increasing the HCl concentration to 100 ppm lessened the effect of SO2. The fixed-bed model incorporates Langmuir adsorption kinetics and was developed to predict adsorption of elemental mercury and the effect of multiple flue gas components. This model neglects intraparticle diffusional resistances and is only applicable to pulverized carbon sorbents. It roughly describes experimental data from the literature. The current version includes the ability to account for competitive adsorption between mercury, SO2, and NO2. The single particle model simulates in-flight sorbent capture of elemental mercury. This model was developed to include Langmuir and Freundlich isotherms, rate equations, sorbent feed rate, and

  7. Competitive Adsorption of Cd(II), Cr(VI), and Pb(II) onto Nanomaghemite: A Spectroscopic and Modeling Approach.

    PubMed

    Komárek, Michael; Koretsky, Carla M; Stephen, Krishna J; Alessi, Daniel S; Chrastný, Vladislav

    2015-11-01

    A combined modeling and spectroscopic approach is used to describe Cd(II), Cr(VI), and Pb(II) adsorption onto nanomaghemite and nanomaghemite coated quartz. A pseudo-second order kinetic model fitted the adsorption data well. The sorption capacity of nanomaghemite was evaluated using a Langmuir isotherm model, and a diffuse double layer surface complexation model (DLM) was developed to describe metal adsorption. Adsorption mechanisms were assessed using X-ray photoelectron spectroscopy and X-ray absorption spectroscopy. Pb(II) adsorption occurs mainly via formation of inner-sphere complexes, whereas Cr(VI) likely adsorbs mainly as outer-sphere complexes and Cd(II) as a mixture of inner- and outer-sphere complexes. The simple DLM describes well the pH-dependence of single adsorption edges. However, it fails to adequately capture metal adsorption behavior over broad ranges of ionic strength or metal-loading on the sorbents. For systems with equimolar concentrations of Pb(II), Cd(II), and Cr(VI). Pb(II) adsorption was reasonably well predicted by the DLM, but predictions were poorer for Cr(VI) and Cd(II). This study demonstrates that a simple DLM can describe well the adsorption of the studied metals in mixed sorbate-sorbent systems, but only under narrow ranges of ionic strength or metal loading. The results also highlight the sorption potential of nanomaghemite for metals in complex systems. PMID:26457556

  8. Lattice Boltzmann simulations of the permeability and capillary adsorption of cement model microstructures

    SciTech Connect

    Zalzale, M.; McDonald, P.J.

    2012-12-15

    The lattice Boltzmann method is used to investigate the permeability of microstructures of cement pastes generated using the numerical models CEMHYD3D (Bentz, 1997) and {mu}IC (Bishnoi and Scrivener, 2009). Results are reported as a function of paste water-to-cement ratio and degree of hydration. The permeability decreases with increasing hydration and decreasing water-to-cement ratio in agreement with experiment. However the permeability is larger than the experimental data recorded using beam bending methods (Vichit-Vadakan and Scherer, 2002). Notwithstanding, the lattice Boltzmann results compare favourably with alternate numerical methods of permeability calculation for cement model microstructures. In addition, we show early results for the liquid/vapour capillary adsorption and desorption isotherms in the same model {mu}IC structures. The broad features of the experimental capillary porosity isotherm are reproduced, although further work is required to adequately parameterise the model.

  9. Models of pure CO2 and pure CH4 adsorption on the late paleozoic coals from the Kailuan Coalfield, Hebei, China

    USGS Publications Warehouse

    Dai, S.; Zhang, B.; Peng, S.; Zhang, X.; Chou, C.

    2009-01-01

    Isothermal adsorption experiments of pure CO2 and CH4 on different coals in rank (the No. 11 Coal from the Linnancang Mine and the No. 9 Coal from the Majiagou Mine) from the Kailuan Coalfield of Hebei Province, China, have been studied. Four different models (Langmuir, BET, D-R, and D-A) were used to fit the experimental data of CO2 and CH4 adsorption and their fitting degree were investigated. The results showed that the adsorption capacity of the Majiagou coal(Ro, ran = 1. 21%) is higher than that of the Linnancang coal (Ro, ran = 0. 58%). The adsorption capacity of CO2 is higher than that of CH4 on the same coal under the same pressure. The adsorption isotherms of pure CO 2 and pure CH4 on the Majiagou coal can be classified as Type I and their fitting errors of curves are very weak; thus the experimental data can be presented using the Langmuir isotherm. However, the adsorption of Linnancang coal is more complicated, and can be presented using D-A model because of its minimum error. Monolayer adsorption occurs during the adsorption of pure CO2 and pure CH4 on the No. 11 Coal and that of pure CH4 on the No. 9 Coal.

  10. Wide-range and accurate modeling of linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil.

    PubMed

    Oliver-Rodríguez, B; Zafra-Gómez, A; Reis, M S; Duarte, B P M; Verge, C; de Ferrer, J A; Pérez-Pascual, M; Vílchez, J L

    2015-11-01

    In this paper, rigorous data and adequate models about linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil are presented, contributing with a substantial improvement over available adsorption works. The kinetics of the adsorption/desorption phenomenon and the adsorption/desorption equilibrium isotherms were determined through batch studies for total LAS amount and also for each homologue series: C10, C11, C12 and C13. The proposed multiple pseudo-first order kinetic model provides the best fit to the kinetic data, indicating the presence of two adsorption/desorption processes in the general phenomenon. Equilibrium adsorption and desorption data have been properly fitted by a model consisting of a Langmuir plus quadratic term, which provides a good integrated description of the experimental data over a wide range of concentrations. At low concentrations, the Langmuir term explains the adsorption of LAS on soil sites which are highly selective of the n-alkyl groups and cover a very small fraction of the soil surface area, whereas the quadratic term describes adsorption on the much larger part of the soil surface and on LAS retained at moderate to high concentrations. Since adsorption/desorption phenomenon plays a major role in the LAS behavior in soils, relevant conclusions can be drawn from the obtained results. PMID:26070080

  11. Wide-range and accurate modeling of linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil.

    PubMed

    Oliver-Rodríguez, B; Zafra-Gómez, A; Reis, M S; Duarte, B P M; Verge, C; de Ferrer, J A; Pérez-Pascual, M; Vílchez, J L

    2015-11-01

    In this paper, rigorous data and adequate models about linear alkylbenzene sulfonate (LAS) adsorption/desorption on agricultural soil are presented, contributing with a substantial improvement over available adsorption works. The kinetics of the adsorption/desorption phenomenon and the adsorption/desorption equilibrium isotherms were determined through batch studies for total LAS amount and also for each homologue series: C10, C11, C12 and C13. The proposed multiple pseudo-first order kinetic model provides the best fit to the kinetic data, indicating the presence of two adsorption/desorption processes in the general phenomenon. Equilibrium adsorption and desorption data have been properly fitted by a model consisting of a Langmuir plus quadratic term, which provides a good integrated description of the experimental data over a wide range of concentrations. At low concentrations, the Langmuir term explains the adsorption of LAS on soil sites which are highly selective of the n-alkyl groups and cover a very small fraction of the soil surface area, whereas the quadratic term describes adsorption on the much larger part of the soil surface and on LAS retained at moderate to high concentrations. Since adsorption/desorption phenomenon plays a major role in the LAS behavior in soils, relevant conclusions can be drawn from the obtained results.

  12. Modeling the Adsorption of Hydrophobic Ethoxylated Urethane (HEUR) Thickeners onto Latex Surfaces using Self-Consistent Field Theory

    NASA Astrophysics Data System (ADS)

    Ginzburg, Valeriy; van Dyk, Antony; Chatterjee, Tirtha; Wang, Shihu; Larson, Ronald

    2015-03-01

    Hydrophobic Ethoxylated Urethane (HEUR) polymers are widely used as rheology modifiers (thickeners) in waterborne latex paints. Recently, it has been shown that the thickening effect of HEURs in paints is largely determined by their adsorption onto latex surfaces, this adsorption being a function of polymer structure, latex surface chemistry, and total available latex surface. Here, we describe the application of Self-Consistent Field Theory (SCFT) to calculate adsorption isotherms of several model HEURs onto ideal hydrophobic latex surfaces. Unlike earlier SCFT studies of adsorption, we explicitly take into account the role of HEUR micelles and competition between adsorption and micellization. The results are compared with experimental data and coarse-grained molecular dynamic (CG-MD) simulations, and good qualitative and semi-quantitative agreement is found. This work was supported by The Dow Chemical Company.

  13. Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

    DOE PAGES

    Danielson, Thomas; Hin, Celine; Savara, Aditya

    2016-08-10

    Lattice based kinetic Monte Carlo (KMC) simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and for estimating the coverage at a certain pressure. The generalized form has been calculatedmore » by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10-26 to 1013. Finally, the equations have been shown to be general for any value of the adsorption equilibrium constant.« less

  14. Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

    NASA Astrophysics Data System (ADS)

    Danielson, Thomas; Hin, Celine; Savara, Aditya

    2016-08-01

    Lattice based kinetic Monte Carlo simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and, conversely, for estimating the coverage at a certain pressure. The generalized form has been calculated by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10-26 to 1013. The equations have been shown to be general for any value of the adsorption equilibrium constant.

  15. 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.

  16. [Impact of regional water chemistry on the phosphorus isothermal adsorption of the sediments in three subsidence waters of the Huainan Mine areas].

    PubMed

    Yi, Qi-Tao; Sun, Peng-Fei; Xie, Kai; Qu, Xi-Jie; Wang, Ting-Ting

    2013-10-01

    Three research sites of subsidence waters, including Panji (PJ), Guqiao (GQ) and Xieqiao (XQ) located in the Huainan "Panxie" Mine Area have been selected to address their phosphorus (P) adsorption behavior in the sediments considering the site-specific regional water chemistry. The P isothermal adsorption was measured in pure water and four different types of ion solutions, prepared through additions of sodium chloride (NaCl), calcium chloride (CaCl2), sodium bicarbonate (NaHCO3), and a mixture of sodium bicarbonate and calcium chloride (NaHCO3 + CaCI2). The first four settings were studied to analyze the individual impact of each solution on P adsorption while the last one was to study their combined effect. In general, Ca2 + could enhance P adsorption on sediment surfaces while weakly alkaline conditions caused by bicarbonates were unfavorable for its adsorption. As a comprehensive effect, the positive effect of the former was greater than the negative effect of the latter. The zero equilibrium phosphorus concentrations (EPC) in the three sites were 0. 059, 0. 032 and 0. 040 mg.L-1, respectively, showing trends of P releasing to the overlying water column. The site of PJ showed greater P releasing potential than those at the GQ and XQ sites, probably due to its higher nutrient level. Overall, P releasing risks in the researched sediments are weaker than those in eutrophic lakes, while they are very similar to lakes with lower trophic levels, because of their unique sedimentary environments from inundated agricultural soils.

  17. Thermodynamic model for swelling of unconfined coal due to adsorption of mixed gases

    NASA Astrophysics Data System (ADS)

    Liu, Jinfeng; Peach, Colin; Spiers, Christopher

    2013-04-01

    gases, the adsorbed concentrations predicted reduce to the Langmuir isotherm for mixed gases. 3) Preferential adsorption sites model. This assumes adsorption sites show selectivity towards one gas, i.e. nsα adsorption sites can be occupied by both gases (cf. 2) while only (nsα -nsβ) adsorption sites can be occupied by gas β ( cf. 1). This model can be treated as a combination of Models 1 and 2. We compared these models to experimental measurements of swelling of an Australian sub-bituminous coal exposed to CH4, CO2 and to their mixtures at pressures up to 15 MPa, performed by Day et al. (2012, IJCG, 93, 40-48). Compared to other two models, the preferential adsorption sites model describes the experimental results best. This finding complies with the conventional view that CH4 is displaced by CO2 due to both depletion of CH4 partial pressure and preferential CO2 adsorption. However, our findings contradict the proposal by Day et al., based on their experiments, that CH4 and CO2 have access to all adsorption sites and that swelling solely depends on partial pressures. Additional experiments on different rank coals and gas species are underway to evaluate our models further.

  18. Comparison of linear and non-linear models for the adsorption of fluoride onto geo-material: limonite.

    PubMed

    Sahin, Rubina; Tapadia, Kavita

    2015-01-01

    The three widely used isotherms Langmuir, Freundlich and Temkin were examined in an experiment using fluoride (F⁻) ion adsorption on a geo-material (limonite) at four different temperatures by linear and non-linear models. Comparison of linear and non-linear regression models were given in selecting the optimum isotherm for the experimental results. The coefficient of determination, r², was used to select the best theoretical isotherm. The four Langmuir linear equations (1, 2, 3, and 4) are discussed. Langmuir isotherm parameters obtained from the four Langmuir linear equations using the linear model differed but they were the same when using the nonlinear model. Langmuir-2 isotherm is one of the linear forms, and it had the highest coefficient of determination (r² = 0.99) compared to the other Langmuir linear equations (1, 3 and 4) in linear form, whereas, for non-linear, Langmuir-4 fitted best among all the isotherms because it had the highest coefficient of determination (r² = 0.99). The results showed that the non-linear model may be a better way to obtain the parameters. In the present work, the thermodynamic parameters show that the absorption of fluoride onto limonite is both spontaneous (ΔG < 0) and endothermic (ΔH > 0). Scanning electron microscope and X-ray diffraction images also confirm the adsorption of F⁻ ion onto limonite. The isotherm and kinetic study reveals that limonite can be used as an adsorbent for fluoride removal. In future we can develop new technology for fluoride removal in large scale by using limonite which is cost-effective, eco-friendly and is easily available in the study area.

  19. Comparison of linear and non-linear models for the adsorption of fluoride onto geo-material: limonite.

    PubMed

    Sahin, Rubina; Tapadia, Kavita

    2015-01-01

    The three widely used isotherms Langmuir, Freundlich and Temkin were examined in an experiment using fluoride (F⁻) ion adsorption on a geo-material (limonite) at four different temperatures by linear and non-linear models. Comparison of linear and non-linear regression models were given in selecting the optimum isotherm for the experimental results. The coefficient of determination, r², was used to select the best theoretical isotherm. The four Langmuir linear equations (1, 2, 3, and 4) are discussed. Langmuir isotherm parameters obtained from the four Langmuir linear equations using the linear model differed but they were the same when using the nonlinear model. Langmuir-2 isotherm is one of the linear forms, and it had the highest coefficient of determination (r² = 0.99) compared to the other Langmuir linear equations (1, 3 and 4) in linear form, whereas, for non-linear, Langmuir-4 fitted best among all the isotherms because it had the highest coefficient of determination (r² = 0.99). The results showed that the non-linear model may be a better way to obtain the parameters. In the present work, the thermodynamic parameters show that the absorption of fluoride onto limonite is both spontaneous (ΔG < 0) and endothermic (ΔH > 0). Scanning electron microscope and X-ray diffraction images also confirm the adsorption of F⁻ ion onto limonite. The isotherm and kinetic study reveals that limonite can be used as an adsorbent for fluoride removal. In future we can develop new technology for fluoride removal in large scale by using limonite which is cost-effective, eco-friendly and is easily available in the study area. PMID:26676015

  20. Adsorption of cesium from aqueous solution using agricultural residue--walnut shell: equilibrium, kinetic and thermodynamic modeling studies.

    PubMed

    Ding, Dahu; Zhao, Yingxin; Yang, Shengjiong; Shi, Wansheng; Zhang, Zhenya; Lei, Zhongfang; Yang, Yingnan

    2013-05-01

    A novel biosorbent derived from agricultural residue - walnut shell (WS) is reported to remove cesium from aqueous solution. Nickel hexacyanoferrate (NiHCF) was incorporated into this biosorbent, serving as a high selectivity trap agent for cesium. Field emission scanning electron microscope (FE-SEM) and thermogravimetric and differential thermal analysis (TG-DTA) were utilized for the evaluation of the developed biosorbent. Determination of kinetic parameters for adsorption was carried out using pseudo first-order, pseudo second-order kinetic models and intra-particle diffusion models. Adsorption equilibrium was examined using Langmuir, Freundlich and Dubinin-Radushkevich adsorption isotherms. A satisfactory correlation coefficient and relatively low chi-square analysis parameter χ(2) between the experimental and predicted values of the Freundlich isotherm demonstrate that cesium adsorption by NiHCF-WS is a multilayer chemical adsorption. Thermodynamic studies were conducted under different reaction temperatures and results indicate that cesium adsorption by NiHCF-WS is an endothermic (ΔH° > 0) and spontaneous (ΔG° < 0) process.

  1. Comparative evaluation of adsorption kinetics of diclofenac and isoproturon by activated carbon.

    PubMed

    Torrellas, Silvia A; Rodriguez, Araceli R; Escudero, Gabriel O; Martín, José María G; Rodriguez, Juan G

    2015-01-01

    Adsorption mechanism of diclofenac and isoproturon onto activated carbon has been proposed using Langmuir and Freundlich isotherms. Adsorption capacity and optimum adsorption isotherms were predicted by nonlinear regression method. Different kinetic equations, pseudo-first-order, pseudo-second-order, intraparticle diffusion model and Bangham kinetic model, were applied to study the adsorption kinetics of emerging contaminants on activated carbon in two aqueous matrices. PMID:26301850

  2. Synthesis of magnetic γ-Fe2O3-based nanomaterial for ultrasonic assisted dyes adsorption: Modeling and optimization.

    PubMed

    Asfaram, Arash; Ghaedi, Mehrorang; Hajati, Shaaker; Goudarzi, Alireza

    2016-09-01

    γ-Fe2O3 nanoparticles were synthesized and loaded on activated carbon. The prepared nanomaterial was characterized by field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The γ-Fe2O3 nanoparticle-loaded activated carbon (γ-Fe2O3-NPs-AC) was used as novel adsorbent for the ultrasonic-assisted removal of methylene blue (MB) and malachite green (MG). Response surface methodology and artificial neural network were applied to model and optimize the adsorption of the MB and MG in their individual and binary solutions followed by the investigation on adsorption isotherm and kinetics. The individual effects of parameters such as pH, mass of adsorbent, ultrasonication time as well as MB and MG concentrations in addition to the effects of their possible interactions on the adsorption process were investigated. The numerical optimization revealed that the optimum adsorption (>99.5% for each dye) is obtained at 0.02g, 15mgL(-1), 4min and 7.0 corresponding to the adsorbent mass, each dye concentration, sonication time and pH, respectively. The Freundlich, Langmuir, Temkin and Dubinin-Radushkevich isotherms were studied. The Langmuir was found to be most applicable isotherm which predicted maximum monolayer adsorption capacities of 195.55 and 207.04mgg(-1) for the adsorption of MB and MG, respectively. The pseudo-second order model was found to be applicable for the adsorption kinetics. Blank experiments (without any adsorbent) were run to investigate the possible degradation of the dyes studied in presence of ultrasonication. No dyes degradation was observed.

  3. Synthesis of magnetic γ-Fe2O3-based nanomaterial for ultrasonic assisted dyes adsorption: Modeling and optimization.

    PubMed

    Asfaram, Arash; Ghaedi, Mehrorang; Hajati, Shaaker; Goudarzi, Alireza

    2016-09-01

    γ-Fe2O3 nanoparticles were synthesized and loaded on activated carbon. The prepared nanomaterial was characterized by field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transforms infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The γ-Fe2O3 nanoparticle-loaded activated carbon (γ-Fe2O3-NPs-AC) was used as novel adsorbent for the ultrasonic-assisted removal of methylene blue (MB) and malachite green (MG). Response surface methodology and artificial neural network were applied to model and optimize the adsorption of the MB and MG in their individual and binary solutions followed by the investigation on adsorption isotherm and kinetics. The individual effects of parameters such as pH, mass of adsorbent, ultrasonication time as well as MB and MG concentrations in addition to the effects of their possible interactions on the adsorption process were investigated. The numerical optimization revealed that the optimum adsorption (>99.5% for each dye) is obtained at 0.02g, 15mgL(-1), 4min and 7.0 corresponding to the adsorbent mass, each dye concentration, sonication time and pH, respectively. The Freundlich, Langmuir, Temkin and Dubinin-Radushkevich isotherms were studied. The Langmuir was found to be most applicable isotherm which predicted maximum monolayer adsorption capacities of 195.55 and 207.04mgg(-1) for the adsorption of MB and MG, respectively. The pseudo-second order model was found to be applicable for the adsorption kinetics. Blank experiments (without any adsorbent) were run to investigate the possible degradation of the dyes studied in presence of ultrasonication. No dyes degradation was observed. PMID:27150788

  4. Optimizing adsorption of fluoride from water by modified banana peel dust using response surface modelling approach

    NASA Astrophysics Data System (ADS)

    Bhaumik, Ria; Mondal, Naba Kumar

    2016-06-01

    The present work highlighted the effective application of banana peel dust (BPD) for removal of fluoride (F-) from aqueous solution. The effects of operating parameters such as pH, initial concentration, adsorbent dose, contact time, agitation speed and temperature were analysed using response surface methodology. The significance of independent variables and their interactions were tested by the analysis of variance and t test statistics. Experimental results revealed that BPD has higher F- adsorption capacity (17.43, 26.31 and 39.5 mg/g). Fluoride adsorption kinetics followed pseudo-second-order model with high correlation of coefficient value (0.998). On the other hand, thermodynamic data suggest that adsorption is favoured at lower temperature, exothermic in nature and enthalpy driven. The adsorbents were characterised through scanning electron microscope, Fourier transform infrared spectroscopy and point of zero charges (pHZPC) ranges from pH 6.2-8.2. Finally, error analysis clearly demonstrates that all three adsorbents are well fitted with Langmuir isotherm compared to the other isotherm models. The reusable properties of the material support further development for commercial application purpose.

  5. Water adsorption isotherms on CH3-, OH-, and COOH-terminated organic surfaces at ambient conditions measured with PM-RAIRS.

    PubMed

    Tu, Aimee; Kwag, Hye Rin; Barnette, Anna L; Kim, Seong H

    2012-10-30

    The water adsorption isotherms on methyl (CH(3))-, hydroxyl (OH)-, and carboxylic acid (COOH)-terminated alkylthiol self-assembled monolayers (SAMs) on Au were studied at room temperature and ambient pressure with polarization modulation reflection-absorption infrared spectroscopy (PM-RAIRS). PM-RAIRS analysis showed that water does not adsorb at all on the CH(3)-SAM/Au at subsaturation humidity conditions. In a dry Ar environment, the OH-SAM/Au holds at least 2 layer thick strongly bound water molecules which exhibit a broad O-H stretch vibration peak centered at ∼3360 cm(-1). The peak position implies that the strongly bound water layer on the OH SAM is more like a liquid than an ice. The additional uptake of water in humid environments is relatively weak, and the peak position changes very little. Unlike the OH-SAM/Au, the COOH-SAM/Au does not have strongly bound water layer. This seems to be due to the strong hydrogen bonding between terminal COOH groups in dry conditions. The weak interactions between water and carboxyl groups at low relative humidity (RH) and the solvation of dissociated carboxylic groups in high RH lead to a type III isotherm behavior, based on the BET categories, for water adsorption on the COOH-SAM/Au. The water spectra on the COOH-SAM at RH > 45% are centered at ∼3430 cm(-1) and very broad, indicating that the hydrogen-bonding network of water on the COOH-SAM is much different from that on the OH-SAM.

  6. Thermodynamic Model Formulations for Inhomogeneous Solids with Application to Non-isothermal Phase Field Modelling

    NASA Astrophysics Data System (ADS)

    Gladkov, Svyatoslav; Kochmann, Julian; Reese, Stefanie; Hütter, Markus; Svendsen, Bob

    2016-04-01

    The purpose of the current work is the comparison of thermodynamic model formulations for chemically and structurally inhomogeneous solids at finite deformation based on "standard" non-equilibrium thermodynamics [SNET: e. g. S. de Groot and P. Mazur, Non-equilibrium Thermodynamics, North Holland, 1962] and the general equation for non-equilibrium reversible-irreversible coupling (GENERIC) [H. C. Öttinger, Beyond Equilibrium Thermodynamics, Wiley Interscience, 2005]. In the process, non-isothermal generalizations of standard isothermal conservative [e. g. J. W. Cahn and J. E. Hilliard, Free energy of a non-uniform system. I. Interfacial energy. J. Chem. Phys. 28 (1958), 258-267] and non-conservative [e. g. S. M. Allen and J. W. Cahn, A macroscopic theory for antiphase boundary motion and its application to antiphase domain coarsening. Acta Metall. 27 (1979), 1085-1095; A. G. Khachaturyan, Theory of Structural Transformations in Solids, Wiley, New York, 1983] diffuse interface or "phase-field" models [e. g. P. C. Hohenberg and B. I. Halperin, Theory of dynamic critical phenomena, Rev. Modern Phys. 49 (1977), 435-479; N. Provatas and K. Elder, Phase Field Methods in Material Science and Engineering, Wiley-VCH, 2010.] for solids are obtained. The current treatment is consistent with, and includes, previous works [e. g. O. Penrose and P. C. Fife, Thermodynamically consistent models of phase-field type for the kinetics of phase transitions, Phys. D 43 (1990), 44-62; O. Penrose and P. C. Fife, On the relation between the standard phase-field model and a "thermodynamically consistent" phase-field model. Phys. D 69 (1993), 107-113] on non-isothermal systems as a special case. In the context of no-flux boundary conditions, the SNET- and GENERIC-based approaches are shown to be completely consistent with each other and result in equivalent temperature evolution relations.

  7. Modeling studies: Adsorption of aniline blue by using Prosopis Juliflora carbon/Ca/alginate polymer composite beads.

    PubMed

    Kumar, M; Tamilarasan, R

    2013-02-15

    The research article describes the experimental and modeling study for the adsorptive removal of aniline blue dye (AB dye) from aqueous matrices using a Prosopis Juliflora modified carbon/Ca/alginate polymer bead as a low cost and eco-friendly adsorbent. The rate of adsorption was investigated under various experimental parameters such as contact time, adsorbent dose, dye concentration, pH and temperature. The kinetics, equilibrium and thermodynamic studies were assessed to find out the efficiency of the adsorption process. The equilibrium uptake capacity of the adsorption process was found with Freundlich and Langmuir adsorption isotherm equations and it was evaluated by dimensionless separation factor (R(L)). The dynamics of adsorption was predicted by pseudo-first order, pseudo-second order Lagergren's equation and intra particle diffusion model. Adsorption feasibility was assessed with thermodynamic parameters such as isosteric heat of adsorption (ΔH°), standard entropy (ΔS°) and Gibbs free energy (ΔG°) using VantHoff plot. The alginate bead was characterized with FTIR spectroscopy and Scanning Electron Microscopy (SEM).

  8. A study of the adsorption of the amphiphilic penicillins cloxacillin and dicloxacillin onto human serum albumin using surface tension isotherms

    NASA Astrophysics Data System (ADS)

    Barbosa, Silvia; Leis, David; Taboada, Pablo; Attwood, David; Mosquera, Victor

    The interaction of human serum albumin (HSA) with two structurally similar anionic amphiphilic penicillins, cloxacillin and dicloxacillin, at 25°C has been examined by surface tension measurements under conditions at which the HSA molecule was positively (pH 4.5) or negatively charged (pH 7.4). Measurements were at fixed HSA concentrations (0.0125 and 0.125% w/v) and at drug concentrations over a range including, where possible, the critical micelle concentration (cmc). Interaction between anionic drugs and positively charged HSA at pH 7.4 resulted in an increase of the cmc of each drug as a consequence of its removal from solution by adsorption. Limited data for cloxacillin at pH 4.5 indicated an apparent decrease of the cmc in the presence of HSA suggesting a facilitation of the aggregation by association with the protein. Changes in the surface tension-log (drug concentration) plots in the presence of HSA have been discussed in terms of the adsorption of drug at the air-solution and protein-solution interfaces. Standard free energy changes associated with the micellization of both drugs and their adsorption at the air-solution interface have been calculated and compared.

  9. Surface Adsorption in Nonpolarizable Atomic Models.

    PubMed

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-01

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

  10. APTES-modified mesoporous silicas as the carriers for poorly water-soluble drug. Modeling of diflunisal adsorption and release

    NASA Astrophysics Data System (ADS)

    Geszke-Moritz, Małgorzata; Moritz, Michał

    2016-04-01

    Four mesoporous siliceous materials such as SBA-16, SBA-15, PHTS and MCF functionalized with (3-aminopropyl)triethoxysilane were successfully prepared and applied as the carriers for poorly water-soluble drug diflunisal. Several techniques including nitrogen sorption analysis, XRD, TEM, FTIR and thermogravimetric analysis were employed to characterize mesoporous matrices. Adsorption isotherms were analyzed using Langmuir, Freundlich, Temkin and Dubinin-Radushkevich models. In order to find the best-fit isotherm for each model, both linear and nonlinear regressions were carried out. The equilibrium data were best fitted by the Langmuir isotherm model revealing maximum adsorption capacity of 217.4 mg/g for aminopropyl group-modified SBA-15. The negative values of Gibbs free energy change indicated that the adsorption of diflunisal is a spontaneous process. Weibull release model was employed to describe the dissolution profile of diflunisal. At pH 4.5 all prepared mesoporous matrices exhibited the improvement of drug dissolution kinetics as compared to the dissolution rate of pure diflunisal.

  11. Adsorption behavior of activated carbon derived from pyrolusite-modified sewage sludge: equilibrium modeling, kinetic and thermodynamic studies.

    PubMed

    Chen, Yao; Jiang, Wenju; Jiang, Li; Ji, Xiujuan

    2011-01-01

    Activated carbon was developed from sewage sludge using pyrolusite as an additive. It was demonstrated that the removal efficiency of two synthetic dyes (Tracid orange GS and Direct fast turquoise blue GL) by the produced adsorbent was up to 97.6%. The activated carbon with pyrolusite addition had 38.2% higher surface area, 43.8% larger micropore and 54.4% larger mesopore production than ordinary sludge-based activated carbons. Equilibrium adsorption isotherms and kinetics were also investigated based on dyes adsorption tests. The experimental data were analyzed by the Langmuir and Freundlich models of adsorption, and the results fitted well to the Langmuir isotherm. The kinetic data have been analyzed using pseudo-first-order, pseudo-second-order and intraparticle diffusion equation. The experimental data fitted very well with pseudo-second-order kinetic model. Activation energies for the adsorption processes ranged between 8.7 and 19.1 kJ mol 1. Thermodynamic parameters such as standard free energy (deltaG0), standard enthalpy (deltaH0) and standard entropy (deltaS0) were evaluated. The adsorption of these two dyes on the activated carbon was found to be a spontaneous and endothermic process in nature.

  12. Adsorption behavior of activated carbon derived from pyrolusite-modified sewage sludge: equilibrium modeling, kinetic and thermodynamic studies.

    PubMed

    Chen, Yao; Jiang, Wenju; Jiang, Li; Ji, Xiujuan

    2011-01-01

    Activated carbon was developed from sewage sludge using pyrolusite as an additive. It was demonstrated that the removal efficiency of two synthetic dyes (Tracid orange GS and Direct fast turquoise blue GL) by the produced adsorbent was up to 97.6%. The activated carbon with pyrolusite addition had 38.2% higher surface area, 43.8% larger micropore and 54.4% larger mesopore production than ordinary sludge-based activated carbons. Equilibrium adsorption isotherms and kinetics were also investigated based on dyes adsorption tests. The experimental data were analyzed by the Langmuir and Freundlich models of adsorption, and the results fitted well to the Langmuir isotherm. The kinetic data have been analyzed using pseudo-first-order, pseudo-second-order and intraparticle diffusion equation. The experimental data fitted very well with pseudo-second-order kinetic model. Activation energies for the adsorption processes ranged between 8.7 and 19.1 kJ mol 1. Thermodynamic parameters such as standard free energy (deltaG0), standard enthalpy (deltaH0) and standard entropy (deltaS0) were evaluated. The adsorption of these two dyes on the activated carbon was found to be a spontaneous and endothermic process in nature. PMID:22097045

  13. Application of HYDRUS 1D model for assessment of phenol-soil adsorption dynamics.

    PubMed

    Pal, Supriya; Mukherjee, Somnath; Ghosh, Sudipta

    2014-04-01

    Laboratory-scale batch, vertical, and horizontal column experiments were conducted to investigate the attenuative capacity of a fine-grained clayey soil of local origin in the surrounding of a steel plant wastewater discharge site in West Bengal, India, for removal of phenol. Linear, Langmuir, and Freundlich isotherm plots from batch experimental data revealed that Freundlich isotherm model was reasonably fitted (R (2) = 0.94). The breakthrough column experiments were also carried out with different soil bed heights (5, 10, and 15 cm) under uniform flow to study the hydraulic movements of phenol by evaluating time concentration flow behavior using bromide as a tracer. The horizontal migration test was also conducted in the laboratory using adsorptive phenol and nonreactive bromide tracer to explore the movement of solute in a horizontal distance. The hydrodynamic dispersion coefficients (D) in the vertical and horizontal directions in the soil were estimated using nonlinear least-square parameter optimization method in CXTFIT model. In addition, the equilibrium convection dispersion model in HYDRUS 1D was also examined to simulate the fate and transport of phenol in vertical and horizontal directions using Freundlich isotherm constants and estimated hydrodynamic parameters as input in the model. The model efficacy and validation were examined through statistical parameters such as the coefficient of determination (R (2)), root mean square error and design of index (d). PMID:24407784

  14. Modeling and fixed bed column adsorption of As(V) on laterite soil.

    PubMed

    Maji, Sanjoy K; Pal, Anjali; Pal, Tarasankar; Adak, Asok

    2007-09-01

    Laterite soil, an abundant locally available natural adsorbent, has been evaluated for As(V) removal from aqueous solutions in column mode operation. The column studies were conducted using columns of 10, 20, 30 cm bed depth with 2 cm internal diameter. Initial As(V) concentration was 0.5 mg/L and flow rate was 7.75 mL/min. Bohart and Adams sorption model was employed for the determination of different parameters like height of exchange zone, adsorption rate, time required for exchange zone to move, and the adsorption capacity. Effect of flow rate and initial concentration was studied. The adsorption capacity of the laterite soil for 0.5 mg/L of As(V) was found to be 62.32 mg/L, and the adsorption rate constant was 1.0911 L/mg h for the minimum bed depth of 8.47 cm. The column was designed by the BDST model. Freundlich isotherm model was used to compare the theoretical and experimental breakthrough profile in the dynamic process. The bed saturation obtained was 36-80%. Regeneration of the exhausted column was possible with 1M NaOH. PMID:17849300

  15. Modeling and fixed bed column adsorption of As(V) on laterite soil.

    PubMed

    Maji, Sanjoy K; Pal, Anjali; Pal, Tarasankar; Adak, Asok

    2007-09-01

    Laterite soil, an abundant locally available natural adsorbent, has been evaluated for As(V) removal from aqueous solutions in column mode operation. The column studies were conducted using columns of 10, 20, 30 cm bed depth with 2 cm internal diameter. Initial As(V) concentration was 0.5 mg/L and flow rate was 7.75 mL/min. Bohart and Adams sorption model was employed for the determination of different parameters like height of exchange zone, adsorption rate, time required for exchange zone to move, and the adsorption capacity. Effect of flow rate and initial concentration was studied. The adsorption capacity of the laterite soil for 0.5 mg/L of As(V) was found to be 62.32 mg/L, and the adsorption rate constant was 1.0911 L/mg h for the minimum bed depth of 8.47 cm. The column was designed by the BDST model. Freundlich isotherm model was used to compare the theoretical and experimental breakthrough profile in the dynamic process. The bed saturation obtained was 36-80%. Regeneration of the exhausted column was possible with 1M NaOH.

  16. Unified water isotherms for clayey porous materials

    NASA Astrophysics Data System (ADS)

    Revil, A.; Lu, N.

    2013-09-01

    We provide a unified model for the soil-water retention function, including the effect of bound and capillary waters for all types of soils, including clayey media. The model combines a CEC-normalized isotherm describing the sorption of the bound water (and the filling of the trapped porosity) and the van Genuchten model to describe the capillary water sorption retention but ignore capillary condensation. For the CEC-normalized isotherm, we tested both the BET and Freundlich isotherms, and we found that the Freundlich is more suitable than the BET isotherm in fitting the data. It is also easier to combine the Freundlich isotherm with the van Genuchten model. The new model accounts for (1) the different types of clay minerals, (2) the different types of ions sorbed in the Stern layer and on the basal planes of 2:1 clays, and (3) the pore size distribution. The model is validated with different data sets, including mixtures of kaolinite and bentonite. The model parameters include two exponents (the pore size exponent of the van Genuchten model and the exponent of the Freundlich isotherm), the capillary entry pressure, and two critical water contents. The first critical water content is the water content at saturation (porosity), and the second is the maximum water content associated with adsorption forces, including the trapped nonbound water.

  17. Multi-model attribution of upper-ocean temperature changes using an isothermal approach

    PubMed Central

    Weller, Evan; Min, Seung-Ki; Palmer, Matthew D.; Lee, Donghyun; Yim, Bo Young; Yeh, Sang-Wook

    2016-01-01

    Both air-sea heat exchanges and changes in ocean advection have contributed to observed upper-ocean warming most evident in the late-twentieth century. However, it is predominantly via changes in air-sea heat fluxes that human-induced climate forcings, such as increasing greenhouse gases, and other natural factors such as volcanic aerosols, have influenced global ocean heat content. The present study builds on previous work using two different indicators of upper-ocean temperature changes for the detection of both anthropogenic and natural external climate forcings. Using simulations from phase 5 of the Coupled Model Intercomparison Project, we compare mean temperatures above a fixed isotherm with the more widely adopted approach of using a fixed depth. We present the first multi-model ensemble detection and attribution analysis using the fixed isotherm approach to robustly detect both anthropogenic and natural external influences on upper-ocean temperatures. Although contributions from multidecadal natural variability cannot be fully removed, both the large multi-model ensemble size and properties of the isotherm analysis reduce internal variability of the ocean, resulting in better observation-model comparison of temperature changes since the 1950s. We further show that the high temporal resolution afforded by the isotherm analysis is required to detect natural external influences such as volcanic cooling events in the upper-ocean because the radiative effect of volcanic forcings is short-lived. PMID:27245575

  18. Multi-model attribution of upper-ocean temperature changes using an isothermal approach.

    PubMed

    Weller, Evan; Min, Seung-Ki; Palmer, Matthew D; Lee, Donghyun; Yim, Bo Young; Yeh, Sang-Wook

    2016-06-01

    Both air-sea heat exchanges and changes in ocean advection have contributed to observed upper-ocean warming most evident in the late-twentieth century. However, it is predominantly via changes in air-sea heat fluxes that human-induced climate forcings, such as increasing greenhouse gases, and other natural factors such as volcanic aerosols, have influenced global ocean heat content. The present study builds on previous work using two different indicators of upper-ocean temperature changes for the detection of both anthropogenic and natural external climate forcings. Using simulations from phase 5 of the Coupled Model Intercomparison Project, we compare mean temperatures above a fixed isotherm with the more widely adopted approach of using a fixed depth. We present the first multi-model ensemble detection and attribution analysis using the fixed isotherm approach to robustly detect both anthropogenic and natural external influences on upper-ocean temperatures. Although contributions from multidecadal natural variability cannot be fully removed, both the large multi-model ensemble size and properties of the isotherm analysis reduce internal variability of the ocean, resulting in better observation-model comparison of temperature changes since the 1950s. We further show that the high temporal resolution afforded by the isotherm analysis is required to detect natural external influences such as volcanic cooling events in the upper-ocean because the radiative effect of volcanic forcings is short-lived.

  19. Multi-model attribution of upper-ocean temperature changes using an isothermal approach

    NASA Astrophysics Data System (ADS)

    Weller, Evan; Min, Seung-Ki; Palmer, Matthew D.; Lee, Donghyun; Yim, Bo Young; Yeh, Sang-Wook

    2016-06-01

    Both air-sea heat exchanges and changes in ocean advection have contributed to observed upper-ocean warming most evident in the late-twentieth century. However, it is predominantly via changes in air-sea heat fluxes that human-induced climate forcings, such as increasing greenhouse gases, and other natural factors such as volcanic aerosols, have influenced global ocean heat content. The present study builds on previous work using two different indicators of upper-ocean temperature changes for the detection of both anthropogenic and natural external climate forcings. Using simulations from phase 5 of the Coupled Model Intercomparison Project, we compare mean temperatures above a fixed isotherm with the more widely adopted approach of using a fixed depth. We present the first multi-model ensemble detection and attribution analysis using the fixed isotherm approach to robustly detect both anthropogenic and natural external influences on upper-ocean temperatures. Although contributions from multidecadal natural variability cannot be fully removed, both the large multi-model ensemble size and properties of the isotherm analysis reduce internal variability of the ocean, resulting in better observation-model comparison of temperature changes since the 1950s. We further show that the high temporal resolution afforded by the isotherm analysis is required to detect natural external influences such as volcanic cooling events in the upper-ocean because the radiative effect of volcanic forcings is short-lived.

  20. Multi-model attribution of upper-ocean temperature changes using an isothermal approach.

    PubMed

    Weller, Evan; Min, Seung-Ki; Palmer, Matthew D; Lee, Donghyun; Yim, Bo Young; Yeh, Sang-Wook

    2016-01-01

    Both air-sea heat exchanges and changes in ocean advection have contributed to observed upper-ocean warming most evident in the late-twentieth century. However, it is predominantly via changes in air-sea heat fluxes that human-induced climate forcings, such as increasing greenhouse gases, and other natural factors such as volcanic aerosols, have influenced global ocean heat content. The present study builds on previous work using two different indicators of upper-ocean temperature changes for the detection of both anthropogenic and natural external climate forcings. Using simulations from phase 5 of the Coupled Model Intercomparison Project, we compare mean temperatures above a fixed isotherm with the more widely adopted approach of using a fixed depth. We present the first multi-model ensemble detection and attribution analysis using the fixed isotherm approach to robustly detect both anthropogenic and natural external influences on upper-ocean temperatures. Although contributions from multidecadal natural variability cannot be fully removed, both the large multi-model ensemble size and properties of the isotherm analysis reduce internal variability of the ocean, resulting in better observation-model comparison of temperature changes since the 1950s. We further show that the high temporal resolution afforded by the isotherm analysis is required to detect natural external influences such as volcanic cooling events in the upper-ocean because the radiative effect of volcanic forcings is short-lived. PMID:27245575

  1. Adsorption isotherms, kinetics, thermodynamics and desorption studies for uranium and thorium ions from aqueous solution by novel microporous composite P(HEMA-EP)

    NASA Astrophysics Data System (ADS)

    Akkaya, Recep; Akkaya, Birnur

    2013-03-01

    In this research, a novel composite, poly(2-hydroxyethylmethacrylate-expanded perlite) [P(HEMA-EP)], was synthesized and its adsorptive features were investigated. P(HEMA-EP)'s adsorptive features were evaluated for UO22+ and Th4+ ions in terms of the dependency upon the ion concentration, pH, temperature, and time. P(HEMA-EP) was able to bind UO22+ and Th4+ ions with strong chemical affinity. The adsorption results were fitted to the classical Langmuir, Freundlich, and Dubinin-Radushkevich (D-R) sorption models. P(HEMA-EP) was also used to study the removal of UO22+ and Th4+ ions from aqueous solutions in a batch system. The adsorption capacity (XL) of UO22+ and Th4+ ions was found to be 0.29 and 0.44 mol kg-1, respectively. The kinetic data corresponds well to the pseudo-second-order equation. Changes in the enthalpy and entropy values demonstrated that the overall adsorption process was spontaneous (ΔG < 0), endothermic (ΔH > 0), and had increased entropy (ΔS > 0), as expected. The reusability of the composites was confirmed for five sequential reuses.

  2. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    NASA Astrophysics Data System (ADS)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  3. MODELING COMPETITIVE ADSORPTION IN UREA-SCR CATALYSTS FOR EFFECTIVE LOW TEMPERATURE NOX CONTROL

    SciTech Connect

    Devarakonda, Maruthi N.; Tonkyn, Russell G.; Tran, Diana N.; Lee, Jong H.; Herling, Darrell R.

    2010-09-17

    Although the SCR technology exhibits higher NOx reduction efficiency over a wider range of temperatures among the lean NOx reduction technologies, further improvement in low-temperature performance is required to meet the future emission standards and to lower the system cost. In order to improve the catalyst technologies and optimize the system performance, it is critical to understand the reaction mechanisms and catalyst behaviors with respect to operating conditions. For example, it is well known that the ammonia coverage on catalyst surface is critical for NOx reduction efficiency. However, the level of ammonia storage is influenced by competitive adsorption by other species, such as H2O and NO2. Moreover, hydrocarbon species that slip through the upstream DOC during the cold-start period can also inhibit the SCR performance, especially at low temperatures. Therefore, a one-dimensional detailed kinetic model that can account for the effects of such competitive adsorption has been developed based on steady state surface isotherm tests on a commercial Fe-zeolite catalyst. The model is developed as a C language S-function and implemented in Matlab/Simulink environment. Rate kinetics of adsorption and desorption of each of the adsorbents are determined from individual adsorption tests and validated for a set of test conditions that had all the adsorbents in the feed gas.

  4. Modeling of Non-Isothermal Cryogenic Fluid Sloshing

    NASA Technical Reports Server (NTRS)

    Agui, Juan H.; Moder, Jeffrey P.

    2015-01-01

    A computational fluid dynamic model was used to simulate the thermal destratification in an upright self-pressurized cryostat approximately half-filled with liquid nitrogen and subjected to forced sinusoidal lateral shaking. A full three-dimensional computational grid was used to model the tank dynamics, fluid flow and thermodynamics using the ANSYS Fluent code. A non-inertial grid was used which required the addition of momentum and energy source terms to account for the inertial forces, energy transfer and wall reaction forces produced by the shaken tank. The kinetics-based Schrage mass transfer model provided the interfacial mass transfer due to evaporation and condensation at the sloshing interface. The dynamic behavior of the sloshing interface, its amplitude and transition to different wave modes, provided insight into the fluid process at the interface. The tank pressure evolution and temperature profiles compared relatively well with the shaken cryostat experimental test data provided by the Centre National D'Etudes Spatiales.

  5. The Freundlich adsorption isotherm constants and prediction of phosphorus bioavailability as affected by different phosphorus sources in two Kansas soils.

    PubMed

    Shafqat, Mustafa N; Pierzynski, Gary M

    2014-03-01

    Phosphorus (P) adsorption onto soil constituents influences P bioavailability from both agronomic and environmental perspectives. In this study, the P availability from different P sources along with utility of Freundlich adsorption coefficients on the predictability of various crop growth parameters were assessed. Two soils were amended with 150mgPkg(-1) each from six different P sources comprised of manures from two types of ruminants animals, three types of monogastric animals, and inorganic P fertilizer. Corn (Zea mays) was grown and harvested seven times under greenhouse conditions to remove P from the P amended treatments. The application of all P sources reduced the value of Freundlich K and increased the value of Freundlich 1/n and equilibrium P concentration (EPC0) in both soils compared to the un-amended control before cropping. The swine (Sus scrofa) manure (HM) resulted in significant smaller values of Freundlich K and larger values of 1/n in the P deficient Eram-Lebo soil compared to other P sources while, the opposite was true for the turkey (Meleagris gallopava) litter (TL) in the Ulysses soil. The corn biomass, tissue P concentration and P uptake were significantly influenced by all P sources during the first harvest and the total P uptake during seven harvests in both soils compared to the control treatment. Both Freundlich coefficients had strong relationships with the aforementioned corn parameters in the P deficient Eram-Lebo soil while, strength of the association was weak or missing in the Ulysses soil which had optimum levels of antecedent P. PMID:24238913

  6. The Freundlich adsorption isotherm constants and prediction of phosphorus bioavailability as affected by different phosphorus sources in two Kansas soils.

    PubMed

    Shafqat, Mustafa N; Pierzynski, Gary M

    2014-03-01

    Phosphorus (P) adsorption onto soil constituents influences P bioavailability from both agronomic and environmental perspectives. In this study, the P availability from different P sources along with utility of Freundlich adsorption coefficients on the predictability of various crop growth parameters were assessed. Two soils were amended with 150mgPkg(-1) each from six different P sources comprised of manures from two types of ruminants animals, three types of monogastric animals, and inorganic P fertilizer. Corn (Zea mays) was grown and harvested seven times under greenhouse conditions to remove P from the P amended treatments. The application of all P sources reduced the value of Freundlich K and increased the value of Freundlich 1/n and equilibrium P concentration (EPC0) in both soils compared to the un-amended control before cropping. The swine (Sus scrofa) manure (HM) resulted in significant smaller values of Freundlich K and larger values of 1/n in the P deficient Eram-Lebo soil compared to other P sources while, the opposite was true for the turkey (Meleagris gallopava) litter (TL) in the Ulysses soil. The corn biomass, tissue P concentration and P uptake were significantly influenced by all P sources during the first harvest and the total P uptake during seven harvests in both soils compared to the control treatment. Both Freundlich coefficients had strong relationships with the aforementioned corn parameters in the P deficient Eram-Lebo soil while, strength of the association was weak or missing in the Ulysses soil which had optimum levels of antecedent P.

  7. Specific surface area effect on adsorption of chlorpyrifos and TCP by soils and modeling

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The adsorption of chlorpyrifos and TCP (3,5,6, trichloro-2-pyridinol) was determined in four soils (Mollisol, Inceptisol, Entisol, Alfisol) having different specific surface areas (19–84 m2/g) but rather similar organic matter content (2.4–3.5%). Adsorption isotherms were derived from batch equilibr...

  8. Kinetic and isotherm analyses for thorium (IV) adsorptive removal from aqueous solutions by modified magnetite nanoparticle using response surface methodology (RSM)

    NASA Astrophysics Data System (ADS)

    Karimi, Mohammad; Milani, Saeid Alamdar; Abolgashemi, Hossein

    2016-10-01

    In this study, the ability and the adsorption capacity of magnetite/aminopropyltriethoxysilane/glutaraldehyde (Fe3O4/APTES/GA) adsorbent were evaluated for the adsorption of thorium (IV) ions from aqueous solutions. The influence of the several variables such as pH (1-5), Th (IV) initial concentration (50-300 mg L-1) and adsorbent concentration (1-5 g L-1) on the Th (IV) adsorption were investigated by response surface methodology (RSM). The results showed that the highest absorption capacity (q) was 107.23 mg g-1 with respect to pH = 4.5, initial concentration of 250 mg L-1 and adsorbent concentration of 1 g L-1 for 90 min. Modeling equilibrium sorption data with the Langmuir, Freundlich and Dubinin-Radushkevich models pointed out that the results were in good agreement with Langmuir model. The experimental kinetic data were well fitted to pseudo-second-order equation with R2 = 0.9739. Also thermodynamic parameters (ΔGo, ΔHo, ΔSo) declared that the Th (IV) adsorption was endothermic and spontaneous.

  9. Modeling Adsorption Processes: Issues in Uncertainty, Scaling, and Prediction

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Adsorption of contaminant species to mineral surfaces is largely responsible for the retardation of radionuclides in the subsurface environment. However despite much research effort, the advancement of models that can be used to successfully calculate or predict adsorption is still somewhat limited...

  10. Adsorption in sparse networks. 2: Silica aerogels

    SciTech Connect

    Scherer, G.W.; Calas, S.; Sempere, R.

    1998-06-15

    The model developed in Part 1 is applied to nitrogen adsorption isotherms obtained for a series of silica aerogels whose densities are varied by partial sintering. The isotherms are adequately described by a cubic network model, with all of the pores falling in the mesopore range; the adsorption and desorption branches are fit by the same pore size distribution. For the least dense gels, a substantial portion of the pore volume is not detected by condensation. The model attributes this effect to the shape of the adsorbate/adsorptive interface, which can adopt zero curvature even in mesopores, because of the shape of the network.

  11. Revisiting Isotherm Analyses Using R: Comparison of Linear, Non-linear, and Bayesian Techniques

    EPA Science Inventory

    Extensive adsorption isotherm data exist for an array of chemicals of concern on a variety of engineered and natural sorbents. Several isotherm models exist that can accurately describe these data from which the resultant fitting parameters may subsequently be used in numerical ...

  12. Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces.

    PubMed

    Hoja, Johannes; Maurer, Reinhard J; Sax, Alexander F

    2014-07-31

    Reliable simulation of molecular adsorption onto cellulose surfaces is essential for the design of new cellulose nanocomposite materials. However, the applicability of classical force field methods to such systems remains relatively unexplored. In this study, we present the adsorption of glucose, cellobiose, and cellotetraose on model surfaces of crystalline cellulose Iα and Iβ. The adsorption of the two large carbohydrates was simulated with the GLYCAM06 force field. To validate this approach, quantum theoretical calculations for the adsorption of glucose were performed: Equilibrium geometries were studied with density functional theory (DFT) and dispersion-corrected DFT, whereas the adsorption energies were calculated with two standard density functional approximations and five dispersion-containing DFT approaches. We find that GLYCAM06 gives a good account of geometries and, in most cases, accurate adsorption energies when compared to dispersion-corrected DFT energies. Adsorption onto the (100) surface of cellulose Iα is, in general, stronger than onto the (100) surface of cellulose Iβ. Contrary to intuition, the adsorption energy is not directly correlated with the number of hydrogen bonds; rather, it is dominated by dispersion interactions. Especially for bigger adsorbates, a neglect of these interactions leads to a dramatic underestimation of adsorption energies.

  13. Adsorption of glucose, cellobiose, and cellotetraose onto cellulose model surfaces.

    PubMed

    Hoja, Johannes; Maurer, Reinhard J; Sax, Alexander F

    2014-07-31

    Reliable simulation of molecular adsorption onto cellulose surfaces is essential for the design of new cellulose nanocomposite materials. However, the applicability of classical force field methods to such systems remains relatively unexplored. In this study, we present the adsorption of glucose, cellobiose, and cellotetraose on model surfaces of crystalline cellulose Iα and Iβ. The adsorption of the two large carbohydrates was simulated with the GLYCAM06 force field. To validate this approach, quantum theoretical calculations for the adsorption of glucose were performed: Equilibrium geometries were studied with density functional theory (DFT) and dispersion-corrected DFT, whereas the adsorption energies were calculated with two standard density functional approximations and five dispersion-containing DFT approaches. We find that GLYCAM06 gives a good account of geometries and, in most cases, accurate adsorption energies when compared to dispersion-corrected DFT energies. Adsorption onto the (100) surface of cellulose Iα is, in general, stronger than onto the (100) surface of cellulose Iβ. Contrary to intuition, the adsorption energy is not directly correlated with the number of hydrogen bonds; rather, it is dominated by dispersion interactions. Especially for bigger adsorbates, a neglect of these interactions leads to a dramatic underestimation of adsorption energies. PMID:25036217

  14. Adsorption of Cd, Cu and Zn from aqueous solutions onto ferronickel slag under different potentially toxic metal combination.

    PubMed

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

    2016-01-01

    Adsorption characteristics of potentially toxic metals in single- and multi-metal forms onto ferronickel slag were evaluated. Competitive sorption of metals by ferronickel slag has never been reported previously. The maximum adsorption capacities of toxic metals on ferronickel were in the order of Cd (10.2 mg g(-1)) > Cu (8.4 mg g(-1)) > Zn (4.4 mg g(-1)) in the single-metal adsorption isotherm and Cu (6.1 mg g(-1)) > Cd (2.3 mg g(-1)) > Zn (0.3 mg g(-1)) in the multi-metal adsorption isotherm. In comparison with single-metal adsorption isotherm, the reduction rates of maximum toxic metal adsorption capacity in the multi-metal adsorption isotherm were in the following order of Zn (93%) > Cd (78%) > Cu (27%). The Freundlich isotherm provides a slightly better fit than the Langmuir isotherm equation using ferronickel slag for potentially toxic metal adsorption. Multi-metal adsorption behaviors differed from single-metal adsorption due to competition, based on data obtained from Freundlich and Langmuir adsorption models and three-dimensional simulation. Especially, Cd and Zn were easily exchanged and substituted by Cu during multi-metal adsorption. Further competitive adsorption studies are necessary in order to accurately estimate adsorption capacity of ferronickel slag for potentially toxic metals in natural environments. PMID:26942519

  15. Adsorption of Cd, Cu and Zn from aqueous solutions onto ferronickel slag under different potentially toxic metal combination.

    PubMed

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

    2016-01-01

    Adsorption characteristics of potentially toxic metals in single- and multi-metal forms onto ferronickel slag were evaluated. Competitive sorption of metals by ferronickel slag has never been reported previously. The maximum adsorption capacities of toxic metals on ferronickel were in the order of Cd (10.2 mg g(-1)) > Cu (8.4 mg g(-1)) > Zn (4.4 mg g(-1)) in the single-metal adsorption isotherm and Cu (6.1 mg g(-1)) > Cd (2.3 mg g(-1)) > Zn (0.3 mg g(-1)) in the multi-metal adsorption isotherm. In comparison with single-metal adsorption isotherm, the reduction rates of maximum toxic metal adsorption capacity in the multi-metal adsorption isotherm were in the following order of Zn (93%) > Cd (78%) > Cu (27%). The Freundlich isotherm provides a slightly better fit than the Langmuir isotherm equation using ferronickel slag for potentially toxic metal adsorption. Multi-metal adsorption behaviors differed from single-metal adsorption due to competition, based on data obtained from Freundlich and Langmuir adsorption models and three-dimensional simulation. Especially, Cd and Zn were easily exchanged and substituted by Cu during multi-metal adsorption. Further competitive adsorption studies are necessary in order to accurately estimate adsorption capacity of ferronickel slag for potentially toxic metals in natural environments.

  16. Lie-symmetry group and modeling in non-isothermal fluid mechanics

    NASA Astrophysics Data System (ADS)

    Razafindralandy, D.; Hamdouni, A.; Al Sayed, N.

    2012-10-01

    The symmetry group of the non-isothermal Navier-Stokes equations is used to develop physics-preserving turbulence models for the subgrid stress tensor and the subgrid heat flux. The Reynolds analogy is not used. The theoretical properties of the models are investigated. In particular, their compatibility with the scaling laws of the flow is proven. A numerical test, in the configuration of an air flow in a ventilated and differentially heated room is presented.

  17. Modeling of sorption isotherms of dried vegetable wastes from wholesale market

    SciTech Connect

    Lopez, A.; Iguaz, A.; Esnoz, A.; Virseda, P.

    2000-05-01

    The moisture sorption isotherms of dried vegetable wastes (based on green leaves and fruits) from wholesale market were determined at 25, 40, 60 and 90 C by the static gravimetric method. Experimental data were fit by using several mathematical models. The G.A.B. and the Halsey model gave the minimum mean square error. G.A.B. parameters were related with temperature by Arrhenius expressions.

  18. Modeling Nonlinear Adsorption with a Single Chemical Parameter: Predicting Chemical Median Langmuir Binding Constants.

    PubMed

    Davis, Craig Warren; Di Toro, Dominic M

    2015-07-01

    Procedures for accurately predicting linear partition coefficients onto various sorbents (e.g., organic carbon, soils, clay) are reliable and well established. However, similar procedures for the prediction of sorption parameters of nonlinear isotherm models are not. The purpose of this paper is to present a procedure for predicting nonlinear isotherm parameters, specifically the median Langmuir binding constants, K̃L, obtained utilizing the single-chemical parameter log-normal Langmuir isotherm developed in the accompanying work. A reduced poly parameter linear free energy relationship (pp-LFER) is able to predict median Langmuir binding constants for graphite, charcoal, and Darco granular activated carbon (GAC) adsorption data. For the larger F400 GAC data set, a single pp-LFER model was insufficient, as a plateau is observed for the median Langmuir binding constants of larger molecular volume sorbates. This volumetric cutoff occurs in proximity to the median pore diameter for F400 GAC. A log-linear relationship exists between the aqueous solubility of these large compounds and their median Langmuir binding constants. Using this relationship for the chemicals above the volumetric cutoff and the pp-LFER below the cutoff, the median Langmuir binding constants can be predicted with a root-mean square error for graphite (n = 13), charcoal (n = 11), Darco GAC (n = 14), and F400 GAC (n = 44) of 0.129, 0.307, 0.407, and 0.424, respectively. PMID:26035017

  19. Modeling Nonlinear Adsorption with a Single Chemical Parameter: Predicting Chemical Median Langmuir Binding Constants.

    PubMed

    Davis, Craig Warren; Di Toro, Dominic M

    2015-07-01

    Procedures for accurately predicting linear partition coefficients onto various sorbents (e.g., organic carbon, soils, clay) are reliable and well established. However, similar procedures for the prediction of sorption parameters of nonlinear isotherm models are not. The purpose of this paper is to present a procedure for predicting nonlinear isotherm parameters, specifically the median Langmuir binding constants, K̃L, obtained utilizing the single-chemical parameter log-normal Langmuir isotherm developed in the accompanying work. A reduced poly parameter linear free energy relationship (pp-LFER) is able to predict median Langmuir binding constants for graphite, charcoal, and Darco granular activated carbon (GAC) adsorption data. For the larger F400 GAC data set, a single pp-LFER model was insufficient, as a plateau is observed for the median Langmuir binding constants of larger molecular volume sorbates. This volumetric cutoff occurs in proximity to the median pore diameter for F400 GAC. A log-linear relationship exists between the aqueous solubility of these large compounds and their median Langmuir binding constants. Using this relationship for the chemicals above the volumetric cutoff and the pp-LFER below the cutoff, the median Langmuir binding constants can be predicted with a root-mean square error for graphite (n = 13), charcoal (n = 11), Darco GAC (n = 14), and F400 GAC (n = 44) of 0.129, 0.307, 0.407, and 0.424, respectively.

  20. Removal of divalent nickel from aqueous solutions using Carissa carandas and Syzygium aromaticum: isothermal studies and kinetic modelling

    NASA Astrophysics Data System (ADS)

    Sharma, Sanjay K.; Mahiya, Suresh; Lofrano, Giusy

    2015-11-01

    Biosorptive removal of divalent nickel from aqueous solution using Carissa Carandas and Syzygium aromaticum was investigated in batch mode and the observations were correlated with the pH variation, agitation time, dose of the adsorbent and initial metal ion concentration in the solution. In the course of this study Sorption efficiency of C. carandas leaf powder found higher than that of S. aromaticum under identical experimental conditions. The maximum adsorption capacities estimated for Ni(II) through Freundlich isotherm model were 3.76 and 2.96 mg/g for C. carandas and S. aromaticum, respectively. In kinetic studies the correlation coefficient (R 2 = 0.99) for the pseudo-second order kinetics modal was higher than that of pseudo-first order kinetics model and the calculated value of q e for the pseudo-second order kinetic model resulted very close to the experimental value, which indicates that it fits well with the equilibrium data for Ni(II) sorption from aqueous solutions on biosorbents.

  1. Isotherms and kinetic study of dihydrogen and hydrogen phosphate ions (H{2}PO{4}- and HPO{4}2-) adsorption onto crushed plant matter of the semi-arid zones of Morocco: Asphodelus microcarpus, Asparagus albus and Senecio anthophorbium

    NASA Astrophysics Data System (ADS)

    Chiban, M.; Benhima, H.; Saadi, B.; Nounah, A.; Sinan, F.

    2005-03-01

    In the present work H{2}PO4- and HPO42- ions adsorption onto organic matter (OM) obtained from ground dried three plants growing in arid zones of Morocco has been studied. The adsorption process is affected by various parameters such as contact time, particle size and initial concentration of phosphate solution (Ci ≤ 30 mg/l). The uptake of both ions is increased by increasing the concentration of them selves. The retention of phosphate ions by Asphodelus microcarpus, Asparagus albus are well defined by several isotherms such as the Langmuir, Temkin and Freundlich.

  2. Modeling and Experimental Studies of Mercury Oxidation and Adsorption in a Fixed-Bed and Entrained-Flow Reactor

    SciTech Connect

    Buitrago, Paula A.; Morrill, Mike; Lighty, JoAnn S.; Silcox, Geoffrey D.

    2009-06-01

    This report presents experimental and modeling mercury oxidation and adsorption data. Fixed-bed and single-particle models of mercury adsorption were developed. The experimental data were obtained with two reactors: a 300-W, methane-fired, tubular, quartz-lined reactor for studying homogeneous oxidation reactions and a fixed-bed reactor, also of quartz, for studying heterogeneous reactions. The latter was attached to the exit of the former to provide realistic combustion gases. The fixed-bed reactor contained one gram of coconut-shell carbon and remained at a temperature of 150°C. All methane, air, SO2, and halogen species were introduced through the burner to produce a radical pool representative of real combustion systems. A Tekran 2537A Analyzer coupled with a wet conditioning system provided speciated mercury concentrations. At 150°C and in the absence of HCl or HBr, the mercury uptake was about 20%. The addition of 50 ppm HCl caused complete capture of all elemental and oxidized mercury species. In the absence of halogens, SO2 increased the mercury adsorption efficiency to up to 30 percent. The extent of adsorption decreased with increasing SO2 concentration when halogens were present. Increasing the HCl concentration to 100 ppm lessened the effect of SO2. The fixed-bed model incorporates Langmuir adsorption kinetics and was developed to predict adsorption of elemental mercury and the effect of multiple flue gas components. This model neglects intraparticle diffusional resistances and is only applicable to pulverized carbon sorbents. It roughly describes experimental data from the literature. The current version includes the ability to account for competitive adsorption between mercury, SO2, and NO2. The single particle model simulates in-flight sorbent capture of elemental mercury. This model was developed to include Langmuir and Freundlich isotherms, rate equations, sorbent feed rate, and

  3. Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

    SciTech Connect

    Shen, Vincent K. Siderius, Daniel W.

    2014-06-28

    Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phase transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called “breathing” of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.

  4. Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

    NASA Astrophysics Data System (ADS)

    Salazar-Camacho, Carlos; Villalobos, Mario

    2010-04-01

    We developed a model that describes quantitatively the arsenate adsorption behavior for any goethite preparation as a function of pH and ionic strength, by using one basic surface arsenate stoichiometry, with two affinity constants. The model combines a face distribution-crystallographic site density model for goethite with tenets of the Triple Layer and CD-MUSIC surface complexation models, and is self-consistent with its adsorption behavior towards protons, electrolytes, and other ions investigated previously. Five different systems of published arsenate adsorption data were used to calibrate the model spanning a wide range of chemical conditions, which included adsorption isotherms at different pH values, and adsorption pH-edges at different As(V) loadings, both at different ionic strengths and background electrolytes. Four additional goethite-arsenate systems reported with limited characterization and adsorption data were accurately described by the model developed. The adsorption reaction proposed is: lbond2 FeOH +lbond2 SOH +AsO43-+H→lbond2 FeOAsO3[2-]…SOH+HO where lbond2 SOH is an adjacent surface site to lbond2 FeOH; with log K = 21.6 ± 0.7 when lbond2 SOH is another lbond2 FeOH, and log K = 18.75 ± 0.9, when lbond2 SOH is lbond2 Fe 2OH. An additional small contribution of a protonated complex was required to describe data at low pH and very high arsenate loadings. The model considered goethites above 80 m 2/g as ideally composed of 70% face (1 0 1) and 30% face (0 0 1), resulting in a site density for lbond2 FeOH and for lbond2 Fe 3OH of 3.125/nm 2 each. Below 80 m 2/g surface capacity increases progressively with decreasing area, which was modeled by considering a progressively increasing proportion of faces (0 1 0)/(1 0 1), because face (0 1 0) shows a much higher site density of lbond2 FeOH groups. Computation of the specific proportion of faces, and thus of the site densities for the three types of crystallographic surface groups present in

  5. Numerical modeling of non-isothermal gas flow and NAPL vapor transport in soil

    NASA Astrophysics Data System (ADS)

    Pártl, Ondřej; Beneš, Michal; Frolkovič, Peter; Illangasekare, Tissa; Smits, Kathleen

    2016-05-01

    We introduce a mathematical model for the description of non-isothermal compressible flow of gas mixtures in heterogeneous porous media and we derive an efficient semi-implicit time-stepping numerical scheme for the solution of the governing equations. We experimentally estimate the order of convergence of the scheme in spatial variables and we present several computational studies that demonstrate the ability of the numerical scheme.

  6. Adsorption of mono- and di-butyltin by a wheat charcoal: pH effects and modeling.

    PubMed

    Fang, Liping; Borggaard, Ole K; Christensen, Jan H; Holm, Peter E; Hansen, Hans Christian Bruun

    2012-10-01

    Understanding adsorption processes of butyltins (BTs) such as monobutyltin (MBT) and dibutyltin (DBT) by black carbons is important for the evaluation of BT exposure risks to organisms and humans. However, relevant knowledge is scarce. In this study, the acidity constants pK(a,1)=2.3, pK(a,2)=3.5 and pK(a,3)=5.9 for MBT and pK(a,1)=3.0 and pK(a,2)=5.1 for DBT are estimated via potentiometric titration. Additionally, adsorption isotherms of BTs to a wheat charcoal were determined. The adsorption behavior was observed to be pH-dependent due to BT speciation and the pH-dependent surface charge of the charcoal. MBT adsorption to the charcoal decreases with increasing pH from 4 to 8, while the highest adsorption occurs at pH 6 for DBT. Adsorption of the BTs is successfully described in the pH range of 3-10 by using a newly developed pH-dependent Dual Langmuir model. The model has the potential to predict the interaction of BT species with charcoal, which can contribute to the risk assessments of BTs in the environment.

  7. Modeling of thorium (IV) ions adsorption onto a novel adsorbent material silicon dioxide nano-balls using response surface methodology.

    PubMed

    Kaynar, Ümit H; Şabikoğlu, Israfil; Kaynar, Sermin Çam; Eral, Meral

    2016-09-01

    The silicon dioxide nano-balls (nano-SiO2) were prepared for the adsorption of thorium (IV) ions from aqueous solution. The synthesized silicon dioxide nano-balls were characterized by Scanning Electron Microscopy/Energy Dispersive X-ray, X-ray Diffraction, Fourier Transform Infrared and BET surface area measurement spectroscopy. The effects of pH, concentration, temperature and the solid-liquid ratio on the adsorption of thorium by nano-balls were optimized using central composite design of response surface methodology. The interaction between four variables was studied and modelled. Furthermore, the statistical analysis of the results was done. Analysis of variance revealed that all of the single effects found statistically significant on the sorption of Th(IV). Probability F-values (F=4.64-14) and correlation coefficients (R(2)=0.99 for Th(IV)) indicate that model fit the experimental data well. The ability of this material to remove Th(IV) from aqueous solution was characterized by Langmuir, Freunlinch and Temkin adsorption isotherms. The adsorption capacity of thorium (IV) achieved 188.2mgg(-1). Thermodynamic parameters were determined and discussed. The batch adsorption condition with respect to interfering ions was tested. The results indicated that silicon dioxide nano-balls were suitable as sorbent material for adsorption and recovery of Th(IV) ions from aqueous solutions. PMID:27451112

  8. Modeling of thorium (IV) ions adsorption onto a novel adsorbent material silicon dioxide nano-balls using response surface methodology.

    PubMed

    Kaynar, Ümit H; Şabikoğlu, Israfil; Kaynar, Sermin Çam; Eral, Meral

    2016-09-01

    The silicon dioxide nano-balls (nano-SiO2) were prepared for the adsorption of thorium (IV) ions from aqueous solution. The synthesized silicon dioxide nano-balls were characterized by Scanning Electron Microscopy/Energy Dispersive X-ray, X-ray Diffraction, Fourier Transform Infrared and BET surface area measurement spectroscopy. The effects of pH, concentration, temperature and the solid-liquid ratio on the adsorption of thorium by nano-balls were optimized using central composite design of response surface methodology. The interaction between four variables was studied and modelled. Furthermore, the statistical analysis of the results was done. Analysis of variance revealed that all of the single effects found statistically significant on the sorption of Th(IV). Probability F-values (F=4.64-14) and correlation coefficients (R(2)=0.99 for Th(IV)) indicate that model fit the experimental data well. The ability of this material to remove Th(IV) from aqueous solution was characterized by Langmuir, Freunlinch and Temkin adsorption isotherms. The adsorption capacity of thorium (IV) achieved 188.2mgg(-1). Thermodynamic parameters were determined and discussed. The batch adsorption condition with respect to interfering ions was tested. The results indicated that silicon dioxide nano-balls were suitable as sorbent material for adsorption and recovery of Th(IV) ions from aqueous solutions.

  9. Application of an isothermal, three-phase catalytic reactor model to predict unsteady-state fixed-bed performance.

    PubMed

    Yang, Ji; Hand, David W; Hokanson, David R; Crittenden, John C

    2003-01-15

    CatReac, a three-phase catalytic mathematical model, was developed for analysis and optimization of the volatile reactor assembly used in International Space Station water processor. This wet oxidation process is used to remove low molecular weight contaminants such as acetic acid, acetone, ethanol, 1-propanol, 2-propanol, and propionic acid, which are not removed by the other treatment processes. The Langmuir-Hinshelwood (Hinshelwood, C. N. The Kinetics of Chemical Change in Gaseous Systems, 3rd ed.; Oxford: London, 1933; pp 301-347) isothermal adsorption expression was successfully used to describe the reaction kinetics of compounds on the catalyst surface for the compounds mentioned above. Small-column experiments combined with the use of the Arrhenius equation were successfully used to predict the Langmuir-Hinshelwood parameters under different temperatures for a temperature range from 93 to 149 degrees C. Full-scale and small-column experiments were successfully used to validate the model predictions for unsteady-state fixed-bed operations. PMID:12564919

  10. 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.

  11. Adsorption of thorium from aqueous solutions by perlite.

    PubMed

    Talip, Z; Eral, M; Hiçsönmez, U

    2009-02-01

    The use of expanded perlite for the adsorption of thorium from aqueous solution by batch technique is presented. The effects of particle size, pH of the solution, initial thorium concentration, shaking time, V/m ratio and temperature were determined. It was found that the adsorption capacity increases by the increase in the pH of the suspensions. The rate of thorium adsorption on expanded perlite was observed to be fast in the first hour of the reaction time. Adsorption isotherms were expressed by Langmuir and Freundlich adsorption models and the adsorption experiments conducted at 30 +/- 1 degrees C showed that the adsorption isotherms correlated well with the Langmuir model. From the adsorption data, thermodynamic parameters such as DeltaG(o), DeltaH(o) and DeltaS(o) were calculated as a function of temperature.

  12. Fixed-bed adsorption of toluene on high silica zeolites: experiments and mathematical modelling using LDF approximation and a multisite model.

    PubMed

    Brodu, Nicolas; Sochard, Sabine; Andriantsiferana, Caroline; Pic, Jean-Stéphane; Manero, Marie-Hélène

    2015-01-01

    The adsorption of toluene (TOL) as a target volatile organic compound has been studied experimentally and modelled on various hydrophobic zeolites: Faujasite (FAU), ZSM-5 (Z) and Mordenite (MOR). The influence of the nature of the compensating cation (H+ or Na+) has also been investigated for ZSM-5 zeolite, which is known to possess three kinds of adsorption sites (sinusoidal channels, straight channels and intersections). Type I isotherms observed on FAU, Na-Z and MOR fitted well with the Langmuir model. A deviation from a type I isotherm was observed for H-Z, because of the structure of this zeolite. The Successive Langmuir Model was more successful to fit the 'bump' of the experimental curve than the Double Langmuir. Classical shapes were found for MOR, FAU and Na-Z breakthrough curves that were fitted with good accuracy using the Linear Driving Force (LDF) approximation. In the case of H-Z, a change of profile was observed during the dynamic adsorption and the differences seen between the Na-Z and H-Z behaviours were explained by the strong interactions between Na+ and adsorbed TOL at the intersection sites. The Na+ cations prevented reorientation of TOL molecules at the intersection and thereby avoided the filling of the sinusoidal channel segments. Thus, a specific model was developed for fitting the breakthrough curve of H-Z. The model developed took into account these two types of adsorption sites with the overall uptake for each site being given by an LDF approximation.

  13. Fixed-bed adsorption of toluene on high silica zeolites: experiments and mathematical modelling using LDF approximation and a multisite model.

    PubMed

    Brodu, Nicolas; Sochard, Sabine; Andriantsiferana, Caroline; Pic, Jean-Stéphane; Manero, Marie-Hélène

    2015-01-01

    The adsorption of toluene (TOL) as a target volatile organic compound has been studied experimentally and modelled on various hydrophobic zeolites: Faujasite (FAU), ZSM-5 (Z) and Mordenite (MOR). The influence of the nature of the compensating cation (H+ or Na+) has also been investigated for ZSM-5 zeolite, which is known to possess three kinds of adsorption sites (sinusoidal channels, straight channels and intersections). Type I isotherms observed on FAU, Na-Z and MOR fitted well with the Langmuir model. A deviation from a type I isotherm was observed for H-Z, because of the structure of this zeolite. The Successive Langmuir Model was more successful to fit the 'bump' of the experimental curve than the Double Langmuir. Classical shapes were found for MOR, FAU and Na-Z breakthrough curves that were fitted with good accuracy using the Linear Driving Force (LDF) approximation. In the case of H-Z, a change of profile was observed during the dynamic adsorption and the differences seen between the Na-Z and H-Z behaviours were explained by the strong interactions between Na+ and adsorbed TOL at the intersection sites. The Na+ cations prevented reorientation of TOL molecules at the intersection and thereby avoided the filling of the sinusoidal channel segments. Thus, a specific model was developed for fitting the breakthrough curve of H-Z. The model developed took into account these two types of adsorption sites with the overall uptake for each site being given by an LDF approximation. PMID:25624172

  14. Development of a HEX-Z Partially Homogenized Benchmark Model for the FFTF Isothermal Physics Measurements

    SciTech Connect

    John D. Bess

    2012-05-01

    A series of isothermal physics measurements were performed as part of an acceptance testing program for the Fast Flux Test Facility (FFTF). A HEX-Z partially-homogenized benchmark model of the FFTF fully-loaded core configuration was developed for evaluation of these measurements. Evaluated measurements include the critical eigenvalue of the fully-loaded core, two neutron spectra, 32 reactivity effects measurements, an isothermal temperature coefficient, and low-energy gamma and electron spectra. Dominant uncertainties in the critical configuration include the placement of radial shielding around the core, reactor core assembly pitch, composition of the stainless steel components, plutonium content in the fuel pellets, and boron content in the absorber pellets. Calculations of criticality, reactivity effects measurements, and the isothermal temperature coefficient using MCNP5 and ENDF/B-VII.0 cross sections with the benchmark model are in good agreement with the benchmark experiment measurements. There is only some correlation between calculated and measured spectral measurements; homogenization of many of the core components may have impacted computational assessment of these measurements. This benchmark evaluation has been added to the IRPhEP Handbook.

  15. Combined Yamamoto approach for simultaneous estimation of adsorption isotherm and kinetic parameters in ion-exchange chromatography.

    PubMed

    Rüdt, Matthias; Gillet, Florian; Heege, Stefanie; Hitzler, Julian; Kalbfuss, Bernd; Guélat, Bertrand

    2015-09-25

    Application of model-based design is appealing to support the development of protein chromatography in the biopharmaceutical industry. However, the required efforts for parameter estimation are frequently perceived as time-consuming and expensive. In order to speed-up this work, a new parameter estimation approach for modelling ion-exchange chromatography in linear conditions was developed. It aims at reducing the time and protein demand for the model calibration. The method combines the estimation of kinetic and thermodynamic parameters based on the simultaneous variation of the gradient slope and the residence time in a set of five linear gradient elutions. The parameters are estimated from a Yamamoto plot and a gradient-adjusted Van Deemter plot. The combined approach increases the information extracted per experiment compared to the individual methods. As a proof of concept, the combined approach was successfully applied for a monoclonal antibody on a cation-exchanger and for a Fc-fusion protein on an anion-exchange resin. The individual parameter estimations for the mAb confirmed that the new approach maintained the accuracy of the usual Yamamoto and Van Deemter plots. In the second case, offline size-exclusion chromatography was performed in order to estimate the thermodynamic parameters of an impurity (high molecular weight species) simultaneously with the main product. Finally, the parameters obtained from the combined approach were used in a lumped kinetic model to simulate the chromatography runs. The simulated chromatograms obtained for a wide range of gradient lengths and residence times showed only small deviations compared to the experimental data.

  16. Theoretical consideration of the use of a Langmuir adsorption isotherm to describe the effect of light intensity on electron transfer in photosystem II.

    PubMed

    Fragata, Mário; Viruvuru, Venkataramanaiah; Dudekula, Subhan

    2007-03-29

    Electron transport through photosystem II (PSII), measured as oxygen evolution, was investigated in isolated PSII particles and thylakoid membranes irradiated with white light of intensities (I) of 20 to about 4000 micromol of photons/(m2.s). In steady-state conditions, the evolution of oxygen varies with I according to the hyperbolic expression OEth = OEth(max)I/(L1/2 + I) (eq i) where OEth is the theoretical oxygen evolution, OEth(max) is the maximum oxygen evolution, and L1/2 is the light intensity giving OEth(max)/2. In this work, the mathematical derivation of this relationship was performed by using the Langmuir adsorption isotherm and assuming that the photon interaction with the chlorophyll (Chl) in the PSII reaction center is a heterogeneous reaction in which the light is represented as a stream of particles instead of an electromagnetic wave (see discussion in Turro, N. J. Modern Molecular Photochemistry; University Science Books: Mill Valley, CA, 1991). In accordance with this approximation, the Chl molecules (P680) were taken as the adsorption surfaces (or heterogeneous catalysts), and the incident (or exciting) photons as the substrate, or the reagent. Using these notions, we demonstrated that eq i (Langmuir equation) is a reliable interpretation of the photon-P680 interaction and the subsequent electron transfer from the excited state P680, i.e., P680*, to the oxidized pheophytin (Phe), then from Phe- to the primary quinone QA. First, eq i contains specific functional and structural information that is apparent in the definition of OEth(max) as a measure of the maximal number of PSII reaction centers open for photochemistry, and L1/2 as the equilibrium between the electron transfer from Phe- to QA and the formation of reduced Phe in the PSII reaction center by electrons in provenance from P680*. Second, a physiological control mechanism in eq i is proved by the observation that the magnitudes of OEth(max) and L1/2 are affected differently by exogenous

  17. Extended triple layer modeling of arsenate and phosphate adsorption on a goethite-based granular porous adsorbent.

    PubMed

    Kanematsu, Masakazu; Young, Thomas M; Fukushi, Keisuke; Green, Peter G; Darby, Jeannie L

    2010-05-01

    The extended triple layer model (ETLM), which is consistent with spectroscopic and theoretical molecular evidence, is first systematically tested for its capability to model adsorption of arsenate and phosphate, a strong competitor, on a common goethite-based granular porous adsorptive media (Bayoxide E33 (E33)) in water treatment systems under a wide range of solution conditions. Deprotonated bidentate-binuclear, protonated bidentate-binuclear, and deprotonated monodentate complexes are chosen as surface species for both arsenate and phosphate. The estimated values of the ETLM parameters of arsenate for the adsorbent are close to those for pure goethite minerals previously determined by others. The ETLM predictions for arsenate and phosphate adsorption basically agree with experimental results over a wide range of pH, surface coverage, and solid concentrations. High background electrolyte concentration (i.e., I = 0.1 M), however, was found to strongly impact arsenate and phosphate adsorption on E33 probably because of the porous structure of the adsorbent, which cannot be observed for pure goethite minerals and could not be completely modeled by the ETLM. Prediction of phosphate adsorption isotherms at higher pH were relatively poor, and this may suggest searching for alternative surface species for phosphate. Since adsorption equilibrium constants of major coexisting ions encountered in water treatment systems for goethite minerals have been estimated by others, the application of ETLM theory to this common goethite-based adsorptive media will enable us to understand how those coexisting ions macroscopically and thermodynamically interact with arsenate and phosphate in the environment of adsorptive water treatment system in a way consistent with molecular and spectroscopic evidence.

  18. Freundlich and dual Langmuir isotherm models for predicting 137Cs binding on Savannah River Site soils.

    PubMed

    Goto, Momoko; Rosson, Robert; Wampler, J Marion; Elliott, W Crawford; Serkiz, Steven; Kahn, Bernd

    2008-01-01

    Distribution of 137Cs and stable cesium between aqueous solution and near-surface soil samples from five locations at the Savannah River Site was measured in order to develop a predictive model for 137Cs uptake by the soils. Sorption of 137Cs in these soils appears to be mostly by hydroxy-interlayered vermiculite. Batch sorption studies with 4 d for equilibration were conducted at three cesium concentrations and at two backing electrolyte (NaNO3) concentrations. The soil-solution mixtures were pH-adjusted to evaluate the effects of pH on cesium sorption. Sorbed cesium was related to the equilibrium aqueous cesium concentrations by a Freundlich isotherm model. Model fits on logarithmic scales have a common slope of 0.60 +/- 0.03 for acidic mixtures and 0.69 +/- 0.04 for neutralized mixtures but have unique intercepts that are influenced by backing electrolyte concentration and pH. An ion-exchange model is proposed that pertains to all five soils and relates the Freundlich isotherms to the cation exchange capacity of soil and the aqueous concentrations of cesium, sodium, and a third ionic species that was hydrogen in the acidic mixtures and potassium in the neutralized mixtures. Model fits are consistent with Kd values in the entire range of 5-2,300 L kg(-1) determined for the five soil types. As an alternate model, dual Langmuir isotherms were fitted to the data. The results suggest cesium sorption by (1) relatively few interlayer-wedge sites, highly selective for cesium, and (2) much more abundant but less selective sites on internal and external planar surfaces.

  19. Three-component competitive adsorption model for flow-through PAC systems. 1. Model development and verification with a PAC/membrane system.

    PubMed

    Li, Qilin; Mariñas, Benito J; Snoeyink, Vernon L; Campos, Carlos

    2003-07-01

    Natural organic matter (NOM) interferes with the adsorption of trace organic compounds on porous adsorbents such as powdered activated carbon (PAC) by pore blockage and direct competition for adsorption sites. The competitive effect of NOM in flow-through systems in which the retention time of the PAC is greater than the hydraulic retention time of the system can be magnified because NOM from the influent water can continue to adsorb on the PAC retained in the system. As a result, the adsorption capacity and the diffusion coefficient of trace compounds can decrease as NOM from the influent water accumulates. In this study, a dynamic three-component adsorption model was developed to quantitatively describe the removal of a trace compound from water in flow-through PAC processes. The system was simplified by using p-dichlorobenzene (p-DCB) to represent the NOM fraction that competes directly with the target trace organic atrazine for adsorption sites and by using poly(styrene sulfonate) (PSS-1.8k) to represent large, pore-blocking NOM. The model was based on the homogeneous surface diffusion assumption with the adsorption capacity of atrazine being gradually adjusted using a simplified version of the ideal adsorbed solution theory model developed in this study. The surface diffusion coefficients of atrazine and p-DCB were modeled as a function of the surface concentration of the pore-blocking compound, PSS-1.8k. The model was verified experimentally with a PAC/microfiltration (MF) system. The use of single-solute adsorption parameters obtained from batch isotherm and kinetic tests resulted in good model predictions for the adsorption of atrazine and the two model compounds under operating conditions typical of PAC/MF systems. The model will be applied to study various operating conditions and other system parameters of PAC/membrane systems in part 2 of this study. PMID:12875406

  20. Kinetics and isotherm analysis of 2,4-dichlorophenoxyl acetic acid adsorption onto soil components under oxic and anoxic conditions.

    PubMed

    Ololade, Isaac A; Alomaja, Folasade; Oladoja, Nurudeen A; Ololade, Oluwaranti O; Oloye, Femi F

    2015-01-01

    2,4-dichlorophenoxyl acetic acid (2,4-D, pKa = 2.8) is used extensively as a herbicide in agricultural practices. Its sorption behavior on both untreated and soils treated to significantly remove specific components (organic and iron and manganese [Fe-Mn] oxides and hydroxides phases) was investigated under oxic and anoxic conditions. The chemical and structural heterogeneity of the soil components were characterized by elemental analysis and X-ray diffraction (XRD). The coexistence of the various components seems to either mask sorption sites on the untreated soil surfaces or inhibit interlayer diffusion of 2,4-D. All sorption data conform to the Freundlich description and a pseudo-second-order kinetic model. There was a strong positive correlation between sorption capacity K(d), and surface area (r(2) ≤ 0.704), but a negative correlation was uncovered with both pH and organic carbon (r(2) ≤ -0.860). The results indicate that 2,4-D is preferably sorbed under oxic rather than anoxic conditions and it is greater on soils containing a high Fe content. There was incomplete 2,4-D sorption reversibility, with desorption occurring more rapidly under anoxic conditions. The study suggests that stimulation of Fe III reduction could be used for the bioremediation of a 2,4-D-contaminated site. PMID:25996813

  1. Modeling Interfacial Adsorption of Polymer-Grafted Nanoparticles

    NASA Astrophysics Data System (ADS)

    Yong, Xin

    2014-11-01

    Numerous natural and industrial processes demand advances in our fundamental understanding of colloidal adsorption at liquid interfaces. Using dissipative particle dynamics (DPD), we model the interfacial adsorption of core-shell nanoparticles at the water-oil interface. The solid core of the nanoparticle encompasses beads arranged in an fcc lattice structure and its surface is uniformly grafted with polymer chains. The nanoparticles bind to the interface from either phase to minimize total surface energy. With a single nanoparticle, we demonstrate detailed kinetics of different stages in the adsorption process. Prominent effect of grafted polymer chains is characterized by varying molecular weight and polydispersity of the chains. We also preload nanoparticles straddling the interface to reveal the influence of nanoparticle surface density on further adsorption. Importantly, these studies show how surface-grafted polymer chains can alter the interfacial behavior of colloidal particles and provide guidelines for designing on-demand Pickering emulsion.

  2. Adsorption of methylene blue from aqueous solution by graphene.

    PubMed

    Liu, Tonghao; Li, Yanhui; Du, Qiuju; Sun, Jiankun; Jiao, Yuqin; Yang, Guangming; Wang, Zonghua; Xia, Yanzhi; Zhang, Wei; Wang, Kunlin; Zhu, Hongwei; Wu, Dehai

    2012-02-01

    Graphene was prepared using a modified Hummers' method. The physico-chemical properties of graphene were characterized by TEM, BET specific surface area, FTIR, Raman and XRD measurements. The effect factors including pH, contact time, temperature and dosage on the adsorption properties of methylene blue onto graphene were investigated. The experimental data of isotherm followed the Langmuir isotherm model better than the Freundlich model. The maximum adsorption capacity obtained from Langmuir isotherm equation at 293 K was 153.85 mg/g, indicating graphene is a good adsorbent for the adsorption of MB. The kinetic study illustrated that the adsorption of methylene blue onto graphene fit the pseudo second-order model. The thermodynamic parameters indicated that the adsorption of methylene blue onto graphene was an endothermic and spontaneous process.

  3. Desorption isotherms and mathematical modeling of thin layer drying kinetics of tomato

    NASA Astrophysics Data System (ADS)

    Belghith, Amira; Azzouz, Soufien; ElCafsi, Afif

    2016-03-01

    In recent years, there is an increased demand on the international market of dried fruits and vegetables with significant added value. Due to its important production, consumption and nutrient intake, drying of tomato has become a subject of extended and varied research works. The present work is focused on the drying behavior of thin-layer tomato and its mathematical modeling in order to optimize the drying processes. The moisture desorption isotherms of raw tomato were determined at four temperature levels namely 45, 50, 60 and 65 °C using the static gravimetric method. The experimental data obtained were modeled by five equations and the (GAB) model was found to be the best-describing these isotherms. The drying kinetics were experimentally investigated at 45, 55 and 65 °C and performed at air velocities of 0.5 and 2 m/s. In order to investigate the effect of the exchange surface on drying time, samples were dried into two different shapes: tomato halves and tomato quarters. The impact of various drying parameters was also studied (temperature, air velocity and air humidity). The drying curves showed only the preheating period and the falling drying rate period. In this study, attention was paid to the modeling of experimental thin-layer drying kinetics. The experimental results were fitted with four different models.

  4. 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.

  5. Hyper-parallel tempering Monte Carlo simulations of Ar adsorption in new models of microporous non-graphitizing activated carbon: effect of microporosity

    NASA Astrophysics Data System (ADS)

    Terzyk, Artur P.; Furmaniak, Sylwester; Gauden, Piotr A.; Harris, Peter J. F.; Wloch, Jerzy; Kowalczyk, Piotr

    2007-10-01

    The adsorption of gases on microporous carbons is still poorly understood, partly because the structure of these carbons is not well known. Here, a model of microporous carbons based on fullerene-like fragments is used as the basis for a theoretical study of Ar adsorption on carbon. First, a simulation box was constructed, containing a plausible arrangement of carbon fragments. Next, using a new Monte Carlo simulation algorithm, two types of carbon fragments were gradually placed into the initial structure to increase its microporosity. Thirty six different microporous carbon structures were generated in this way. Using the method proposed recently by Bhattacharya and Gubbins (BG), the micropore size distributions of the obtained carbon models and the average micropore diameters were calculated. For ten chosen structures, Ar adsorption isotherms (87 K) were simulated via the hyper-parallel tempering Monte Carlo simulation method. The isotherms obtained in this way were described by widely applied methods of microporous carbon characterisation, i.e. Nguyen and Do, Horvath-Kawazoe, high-resolution αs plots, adsorption potential distributions and the Dubinin-Astakhov (DA) equation. From simulated isotherms described by the DA equation, the average micropore diameters were calculated using empirical relationships proposed by different authors and they were compared with those from the BG method.

  6. Proton Adsorption onto Alumina: Extension of Multisite Complexation (MUSIC) Theory.

    PubMed

    Nagashima; Blum

    1999-09-01

    The adsorption isotherm of protons onto a commercial gamma-alumina sample was determined in aqueous nitric acid with sodium nitrate as a background electrolyte. Three discrete regions could be discerned in the log-log plots of the proton isotherm determined at the solution pH 5 to 2. The multisite complexation (MUSIC) model was modified to analyze the simultaneous adsorption of protons onto various kinds of surface species. Copyright 1999 Academic Press. PMID:10441408

  7. Proton adsorption onto alumina: extension of multisite complexation (MUSIC) theory

    SciTech Connect

    Nagashima, K.; Blum, F.D.

    1999-09-01

    The adsorption isotherm of protons onto a commercial {gamma}-alumina sample was determined in aqueous nitric acid with sodium nitrate as a background electrolyte. Three discrete regions could be discerned in the log-log plots of the proton isotherm determined at the solution pH 5 to 2. The multisite complexation (MUSIC) model was modified to analyze the simultaneous adsorption of protons onto various kinds of surface species.

  8. Proton Adsorption onto Alumina: Extension of Multisite Complexation (MUSIC) Theory.

    PubMed

    Nagashima; Blum

    1999-09-01

    The adsorption isotherm of protons onto a commercial gamma-alumina sample was determined in aqueous nitric acid with sodium nitrate as a background electrolyte. Three discrete regions could be discerned in the log-log plots of the proton isotherm determined at the solution pH 5 to 2. The multisite complexation (MUSIC) model was modified to analyze the simultaneous adsorption of protons onto various kinds of surface species. Copyright 1999 Academic Press.

  9. Structural characterization and dehydration kinetics of Kirka inderite mineral: Application of non-isothermal models

    SciTech Connect

    Figen, Aysel Kantuerk; Yilmaz, Muege Sari; Piskin, Sabriye

    2010-06-15

    Coats-Redfern, Arrhenius, Ozawa, Kissinger, and Doyle non-isothermal kinetic models were used to calculate the dynamic kinetic parameters for dehydration reaction of Mg-borate mineral, inderite (Kirka - Turkey) based on thermogravimetric analysis, derivative thermogravimetric analysis and differential thermal analysis. Dehydration experiments were carried out at different heating rates of 2, 5, 10, 15, and 20 deg. C/min in a pure nitrogen atmosphere. Structural and morphological properties have been characterized by X-Ray diffraction, Fourier transform-infrared spectroscopy, Scanning electron microscopy-energy dispersive spectroscopy, and Inductively coupled plasma-optical emission spectroscopy techniques.

  10. A quantitative kinetic model for the fast and isothermal hydrothermal liquefaction of Nannochloropsis sp.

    PubMed

    Hietala, David C; Faeth, Julia L; Savage, Phillip E

    2016-08-01

    Hydrothermal liquefaction (HTL) is a technology for converting algal biomass into biocrude oil and high-value products. To elucidate the underlying kinetics for this process, we conducted isothermal and non-isothermal reactions over a broad range of holding times (10s-60min), temperatures (100-400°C), and average heating rates (110-350°Cmin(-1)). Biocrude reached high yields (⩾37wt%) within 2min for heat-source set-point temperatures of 350°C or higher. We developed a microalgal HTL kinetic model valid from 10s to 60min, including significantly shorter timescales (10s-10min) than any previous model. The model predicts that up to 46wt% biocrude yields are achievable at 400°C and 1min, reaffirming the utility of short holding times and "fast" HTL. We highlight potential trade-offs between maximizing biocrude quantity and facilitating aqueous phase recovery, which may improve biocrude quality. PMID:27128195

  11. A quantitative kinetic model for the fast and isothermal hydrothermal liquefaction of Nannochloropsis sp.

    PubMed

    Hietala, David C; Faeth, Julia L; Savage, Phillip E

    2016-08-01

    Hydrothermal liquefaction (HTL) is a technology for converting algal biomass into biocrude oil and high-value products. To elucidate the underlying kinetics for this process, we conducted isothermal and non-isothermal reactions over a broad range of holding times (10s-60min), temperatures (100-400°C), and average heating rates (110-350°Cmin(-1)). Biocrude reached high yields (⩾37wt%) within 2min for heat-source set-point temperatures of 350°C or higher. We developed a microalgal HTL kinetic model valid from 10s to 60min, including significantly shorter timescales (10s-10min) than any previous model. The model predicts that up to 46wt% biocrude yields are achievable at 400°C and 1min, reaffirming the utility of short holding times and "fast" HTL. We highlight potential trade-offs between maximizing biocrude quantity and facilitating aqueous phase recovery, which may improve biocrude quality.

  12. Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading.

    PubMed

    Do, D D; Do, H D

    2004-12-01

    Adsorption of ethylene and ethane on graphitized thermal carbon black and in slit pores whose walls are composed of graphene layers is studied in detail to investigate the packing efficiency, the two-dimensional critical temperature, and the variation of the isosteric heat of adsorption with loading and temperature. Here we used a Monte Carlo simulation method with a grand canonical Monte Carlo ensemble. A number of two-center Lennard-Jones (LJ) potential models are investigated to study the impact of the choice of potential models in the description of adsorption behavior. We chose two 2C-LJ potential models in our investigation of the (i) UA-TraPPE-LJ model of Martin and Siepmann for ethane and Wick et al. for ethylene and (ii) AUA4-LJ model of Ungerer et al. for ethane and Bourasseau et al. for ethylene. These models are used to study the adsorption of ethane and ethylene on graphitized thermal carbon black. It is found that the solid-fluid binary interaction parameter is a function of adsorbate and temperature, and the adsorption isotherms and heat of adsorption are well described by both the UA-TraPPE and AUA models, although the UA-TraPPE model performs slightly better. However, the local distributions predicted by these two models are slightly different. These two models are used to explore the two-dimensional condensation for the graphitized thermal carbon black, and these values are 110 K for ethylene and 120 K for ethane.

  13. An isothermal model of a hybrid Stirling/reverse-Brayton cryocooler

    NASA Astrophysics Data System (ADS)

    Nellis, G. F.; Maddocks, J. R.

    2003-01-01

    This paper presents a model of a cryogenic refrigerator that integrates a reverse-Brayton lower temperature stage with a 2-piston Stirling upper temperature stage using a rectification system of check valves and buffer volumes. The numerical model extends the isothermal Schmidt analysis of the Stirling cycle by deriving the additional dimensionless governing equations that characterize the recuperative system. Numerical errors are quantified and the results are verified against analytical solutions in the appropriate limits. The model is used to explore the effect of the rectification system's characteristics on the overall cycle's behavior. Finally, the model is used to optimize the hybrid system's design by varying the swept volume ratio and phase angle in order to maximize the refrigeration per unit of heat transfer in the recuperator and regenerator.

  14. Model of elongation of short DNA sequence by thermophilic DNA polymerase under isothermal conditions.

    PubMed

    Kato, Tomohiro; Liang, Xingguo; Asanuma, Hiroyuki

    2012-10-01

    Short DNA sequences, especially those that are repetitive or palindromic, can be used as the seeds for synthesis of long DNA by some DNA polymerases in an unusual manner. Although several elongation mechanisms have been proposed, there is no well-established model that explains highly efficient elongation under isothermal conditions. In the present study, we analyzed the elongation of nonrepetitive sequences with distinct hairpins at each end. These DNAs were elongated efficiently under isothermal conditions by thermophilic Vent (exo(-)) DNA polymerase, and the products were longer than 10 kb within 10 min of the reaction. A 20-nucleotide DNA with only one hairpin was also elongated. Sequence analysis revealed that the long products are mainly tandem repeats of the short seed sequences. The thermal melting temperatures of the products were much higher than the reaction temperature, indicating that most DNAs form duplexes during the reaction. Accordingly, a terminal hairpin formation and self-priming extension model was proposed in detail, and the efficient elongation was explained. Formation of the hairpin at the 5' end plays an important role during the elongation.

  15. 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

  16. Phosphate adsorption on lanthanum loaded biochar.

    PubMed

    Wang, Zhanghong; Shen, Dekui; Shen, Fei; Li, Tianyu

    2016-05-01

    To attain a low-cost and high-efficient phosphate adsorbent, lanthanum (La) loaded biochar (La-BC) prepared by a chemical precipitation method was developed. La-BC and its pristine biochar (CK-BC) were comparatively characterized using zeta potential, BET surface area, scanning electron microscopy/energy dispersive spectrometer (SEM-EDS), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FT-IR). The adsorption ability and the mechanisms during adsorption process for the La-BC samples were also investigated. La loaded on the surface of biochar can be termed as La-composites (such as LaOOH, LaONO3 and La(OH)3), leading to the decrease of negative charge and surface area of biochar. La-BC exhibited the high adsorption capacity to phosphate compared to CK-BC. Adsorption isotherm and adsorption kinetic studies showed that the Langmuir isotherm and second order model could well describe the adsorption process of La-BC, indicating that the adsorption was dominated by a homogeneous and chemical process. The calculated maximum adsorption capacity was as high as 46.37 mg g(-1) (computed in P). Thermodynamic analysis revealed that the adsorption was spontaneous and endothermic. SEM, XRD, XPS and FT-IR analysis suggested that the multi-adsorption mechanisms including precipitation, ligand exchange and complexation interactions can be evidenced during the phosphate adsorption process by La-composites in La-BC. PMID:26871732

  17. Adsorption of organic chemicals in soils.

    PubMed

    Calvet, R

    1989-11-01

    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.

  18. Finite Element Modeling of a Non-Isothermal Superplastic-Like Forming Process

    NASA Astrophysics Data System (ADS)

    Liu, Jun; Tan, Ming-Jen; Castagne, Sylvie; Aue-u-lan, Yingyot; Jarfors, Anders E. W.; Fong, Kai-Soon; Bayraktar, Emin

    2011-01-01

    Conventional superplastic forming (SPF) has been modified to increase the productivity and reduce some of the drawbacks, such as high forming temperature and high percentage thinning, to suit the automotive industries. One of the modifications was to combine between the conventional SPF and the use of a mechanical preformed blank to form the non-superplastic grade aluminum alloy (AA5083-O). The requirement of high temperature usually results in microstructural defects during forming process. In this paper, finite element modeling was adopted to investigate the superplastic-like forming process using the non-isothermal heating system. In the simulation, two phases (mechanical pre-forming and gas blow for ming) of the process were conducted under different temperatures, where the material was mechanically drawn into the die cavity at 200° C in the first phase, and it formed with gas pressure applied at a global temperature increasing from 400° C to 500° C. Because of the non-isothermal heating of material, it was found that it had enough ductility to flow more easily in the specific zones (die corners and radius). Additionally, FEM results showed that a better formed part can be obtained by the increasing temperature forming, compared to the stable temperature phase.

  19. CO{sub 2} adsorption: Experimental investigation with kinetics verification and CFD reactor model validation

    SciTech Connect

    Breault, Ronald W,; Huckaby, Ernest D.; Shadle, Lawrence J; Spenik, James L.

    2013-01-01

    The National Energy Technology Laboratory is investigating a new process for CO{sub 2} capture from large sources such as utility power generation facilities as an alternative to liquid amine based absorption processes. Many, but not all of these advanced dry processes are based upon sorbents composed of supported polyamines. In this analysis, experiments have been conducted in a small facility at different temperatures and compared to CFD reactor predictions using kinetics obtained from TGA tests. This particular investigation compares the predicted performance and the experimental performance of one of these new class of sorbents in a fluidized bed reactor. In the experiment, the sorbent absorbs CO{sub 2} from simulated flue gas in a riser reactor, separates the carbonated particles from the de-carbonated flue gas in a cyclone and then regenerates the sorbent, creating a concentrated stream of pure CO{sub 2} for sequestration. In this work, experimental measurements of adsorption are compared to predictions from a 3-dimensional non-isothermal reacting multiphase flow model. The effects of the gas flow rate and reactor temperature are explored. It is shown that the time duration for CO{sub 2} adsorption decreased for an increase in the gas flow. The details of the experimental facility and the model as well as the comparative analysis between the data and the simulation results are discussed.

  20. Combination of computational methods, adsorption isotherms and selectivity tests for the conception of a mixed non-covalent-semi-covalent molecularly imprinted polymer of vanillin.

    PubMed

    Puzio, Kinga; Delépée, Raphaël; Vidal, Richard; Agrofoglio, Luigi A

    2013-08-01

    A novel molecularly imprinted polymer (MIP) for vanillin was prepared by photo initiated polymerization in dichloromethane using a mixed semi-covalent and non-covalent imprinting strategy. Taking polymerisable syringaldehyde as "dummy" template, acrylamide was chosen as functional monomer on B3LYP/6-31+G(d,p) density functional theory computational method basis with counterpoise. The binding parameters for the recognition of vanillin on imprinted polymers were studied with three different isotherm models (Langmuir, bi-Langmuir and Langmuir-Freundlich) and compared. The results indicate an heterogeneity of binding sites. It was found and proved by DFT calculations that the specific binding of vanillin in the cavities is due to non-covalent interactions of the template with the hydroxyphenyl- and the amide-moieties. The binding geometry of vanillin in the MIP cavity was also modelled. The obtained MIP is highly specific for vanillin (with an imprinting factor of 7.4) and was successfully applied to the extraction of vanillin from vanilla pods, red wine spike with vanillin, natural and artificial vanilla sugar with a recovery of 80%.

  1. A physically based model for the isothermal martensitic transformation in a maraging steel

    NASA Astrophysics Data System (ADS)

    Kruijver, S. O.; Blaauw, H. S.; Beyer, J.; Post, J.

    2003-10-01

    Isothermal transformation from austenite to martensite in steel products during or after the production process often show residual stresses which can create unacceptable dimensional changes in the final product. Tn order to gain more insight in the effects infiuencing the isothermai transformation, the overall kinetics in a low Carbon-Nickel maraging steel is investigated. The influence of the austenitizing température, time and quenching rate on the transformation is measured magnetically and yields information about the transformation rate and final amount of transformation. A physically based model describing the nucleation and growth of martensite is used to explain the observed effects. The results show a very good fit of the experimental values and the model description of the transformation, within the limitations of the inhomogeneities (carbides and intermetallics, size and distribution in the material and stress state) and experimental conditions.

  2. Solvation and electrostatic model for specific electrolyte adsorption

    SciTech Connect

    Sahai, N.; Sverjensky, D.A.

    1997-07-01

    A salvation and electrostatic model has been developed for estimating electrolyte adsorption from physical and chemical properties of the system, consistent with the triple-layer model. The model is calibrated on experimental surface titration data for ten oxides and hydroxides in ten electrolytes over a range of ionic strengths from 0.001 M-2.9 M. 77 refs., 7 figs., 4 tabs.

  3. Adsorption of phenolic compound by aged-refuse.

    PubMed

    Xiaoli, Chai; Youcai, Zhao

    2006-09-01

    The adsorption of phenol, 2-chlorophenol, 4-chlorophenol and 2,4-dichlorophenol by aged-refuse has been studied. Adsorption isotherms have been determined for phenol, 2-chlorophenol, 4-chlorophenol and 2,4-dichlorophenol and the data fits well to the Freundlich equation. The chlorinated phenols are absorbed more strongly than the phenol and the adsorption capacity has an oblivious relationship with the numbers and the position of chlorine subsistent. The experiment data suggests that both the partition function and the chemical adsorption involve in the adsorption process. Pseudo-first-order and pseudo-second-order model were applied to investigate the kinetics of the adsorption and the results show that it fit the pseudo-second-order model. More than one step involves in the adsorption process and the overall rate of the adsorption process appears to be controlled by the chemical reaction. The thermodynamic analysis indicates that the adsorption is spontaneous and endothermic.

  4. Adsorption of phenol on wood surfaces

    NASA Astrophysics Data System (ADS)

    Mamleeva, N. A.; Lunin, V. V.

    2016-03-01

    Adsorption of phenol on aspen and pine wood is investigated. It is shown that adsorption isotherms are described by the Langmuir model. The woods' specific surface areas and adsorption interaction constants are determined. It is found that the sorption of phenol on surfaces of aspen and pine is due to Van der Waals interactions ( S sp = 45 m2/godw for aspen and 85 m2/godw for pine). The difference between the adsorption characteristics is explained by properties of the wood samples' microstructures.

  5. Adsorption of basic dyes from aqueous solution onto pumice powder.

    PubMed

    Akbal, Feryal

    2005-06-15

    The adsorption of methylene blue and crystal violet on pumice powder samples of varying compositions was investigated using a batch adsorption technique. The effects of various experimental parameters, such as adsorbent dosage, initial dye concentration, and contact time, were also investigated. The extent of dye removal increased with decreased initial concentration of the dye and also increased with increased contact time and amount of adsorbent used. Adsorption data were modeled using the Freundlich adsorption isotherm. The adsorption kinetic of methylene blue and crystal violet could be described by the pseudo-second-order reaction model.

  6. Biosorption of strontium from simulated nuclear wastewater by Scenedesmus spinosus under culture conditions: adsorption and bioaccumulation processes and models.

    PubMed

    Liu, Mingxue; Dong, Faqin; Kang, Wu; Sun, Shiyong; Wei, Hongfu; Zhang, Wei; Nie, Xiaoqin; Guo, Yuting; Huang, Ting; Liu, Yuanyuan

    2014-06-01

    Algae biosorption is an ideal wastewater treatment method when coupled with algae growth and biosorption. The adsorption and bioaccumulation of strontium from simulated nuclear wastewater by Scenedesmus spinosus were investigated in this research. One hundred mL of cultured S. spinosus cells with a dry weight of 1.0 mg in simulated nuclear wastewater were used to analyze the effects on S. spinosus cell growth as well as the adsorption and bioaccumulation characters under conditions of 25 ± 1 °C with approximately 3,000 lux illumination. The results showed that S. spinosus had a highly selective biosorption capacity for strontium, with a maximum bioremoval ratio of 76%. The adsorbed strontium ion on cell walls was approximately 90% of the total adsorbed amount; the bioaccumulation in the cytoplasm varied by approximately 10%. The adsorption quantity could be described with an equilibrium isotherm. The pseudo-second-order kinetic model suggested that adsorption was the rate-limiting step of the biosorption process. A new bioaccumulation model with three parameters was proposed and could give a good fit with the experiment data. The results suggested that S. spinosus may be a potential biosorbent for the treatment of nuclear wastewater in culture conditions.

  7. Hysteresis phenomena in shape memory alloys by non-isothermal Ginzburg-Landau models

    NASA Astrophysics Data System (ADS)

    Dhote, R. P.; Fabrizio, M.; Melnik, R. N. V.; Zu, J.

    2013-09-01

    In this paper, we propose the new one- and three- dimensional models for the description of hysteretic phenomena in shape memory alloys (SMAs). These thermodynamic models are non-isothermal and allow to account for the thermo-mechanical material properties of both austenite and martensite phases based on the local phase value of the order parameter. They are based on the Ginzburg-Landau free energy and the phase field theory. The core of the models is a phase evolution governed by the time dependent Ginzburg-Landau (TDGL) equation and the conservation balance laws with nonlinear coupling between stress, strain and the phase order parameter. The models account for the gradient energy and have been tested in the study of material properties evolution under harmonic stress loading for all important practical cases. The representative numerical simulations have been carried out here without the gradient energy term. The developed models account for the phase dependent properties based on the compliance tensor as a function of the order parameter and stress. We also compared the results obtained with these models and observed differences in homogeneous and inhomogeneous situations due to the change in compliance. In this way, the description of quasiplastic and pseudoelastic behaviors in SMA specimens is improved and becomes in an agreement with existing experiments.

  8. Modeling two-rate adsorption kinetics: Two-site, two-species, bilayer and rearrangement adsorption processes.

    PubMed

    Tripathi, Sumit; Tabor, Rico F

    2016-08-15

    The adsorption kinetics of many systems show apparent two-rate processes, where there appears to be resolved fast and slow adsorption steps. Such non-standard adsorption processes cannot be accounted for by conventional modeling methods, motivating new approaches. In this work, we present four different models that can account for two-rate adsorption and are based upon physically realistic processes - two adsorbing species, two surface sites having different energies, bilayer formation and molecular rearrangement modes. Each model is tested using a range of conditions, and the characteristic behavior is explored and compared. In these models, the effects of mass transport and bulk concentration are also accounted for, making them applicable in systems which are transport-limited or attachment-limited, or intermediate between the two. The applicability of these models is demonstrated by fitting exemplar experimental data for each of the four models, selecting the model on the basis of the known physical behavior of the adsorption kinetics. These models can be applied in a wide range of systems, from stagnant adsorption in large volume water treatment to highly dynamic flow conditions relevant to printing, coating and processing applications. PMID:27209397

  9. Analysis of isothermal and cooling rate dependent immersion freezing by a unifying stochastic ice nucleation model

    NASA Astrophysics Data System (ADS)

    Alpert, P. A.; Knopf, D. A.

    2015-05-01

    Immersion freezing is an important ice nucleation pathway involved in the formation of cirrus and mixed-phase clouds. Laboratory immersion freezing experiments are necessary to determine the range in temperature (T) and relative humidity (RH) at which ice nucleation occurs and to quantify the associated nucleation kinetics. Typically, isothermal (applying a constant temperature) and cooling rate dependent immersion freezing experiments are conducted. In these experiments it is usually assumed that the droplets containing ice nuclei (IN) all have the same IN surface area (ISA), however the validity of this assumption or the impact it may have on analysis and interpretation of the experimental data is rarely questioned. A stochastic immersion freezing model based on first principles of statistics is presented, which accounts for variable ISA per droplet and uses physically observable parameters including the total number of droplets (Ntot) and the heterogeneous ice nucleation rate coefficient, Jhet(T). This model is applied to address if (i) a time and ISA dependent stochastic immersion freezing process can explain laboratory immersion freezing data for different experimental methods and (ii) the assumption that all droplets contain identical ISA is a valid conjecture with subsequent consequences for analysis and interpretation of immersion freezing. The simple stochastic model can reproduce the observed time and surface area dependence in immersion freezing experiments for a variety of methods such as: droplets on a cold-stage exposed to air or surrounded by an oil matrix, wind and acoustically levitated droplets, droplets in a continuous flow diffusion chamber (CFDC), the Leipzig aerosol cloud interaction simulator (LACIS), and the aerosol interaction and dynamics in the atmosphere (AIDA) cloud chamber. Observed time dependent isothermal frozen fractions exhibiting non-exponential behavior with time can be readily explained by this model considering varying ISA. An

  10. Arsenic(III, V) adsorption on a goethite-based adsorbent in the presence of major co-existing ions: Modeling competitive adsorption consistent with spectroscopic and molecular evidence

    NASA Astrophysics Data System (ADS)

    Kanematsu, Masakazu; Young, Thomas M.; Fukushi, Keisuke; Green, Peter G.; Darby, Jeannie L.

    2013-04-01

    Adsorption of the two oxyanions, arsenate (As(V)) and arsenite (As(III)), on a common goethite-based granular porous adsorbent is studied in the presence of major co-existing ions in groundwater (i.e., phosphate, silicic acid, sulfate, carbonate, magnesium, and calcium) and predicted using the extended triple layer model (ETLM), a dipole modified single-site triple layer surface complexation model consistent with spectroscopic and molecular evidence. Surface species of all ions were selected according to the previous ETLM studies and published experimental spectroscopic/theoretical molecular information. The adsorption equilibrium constants for all ions were determined using adsorption data obtained in single-solute systems. The adsorption equilibrium constants referenced to the site-occupancy standard state (indicated by Kθ) were compared with those for goethite in the literature if available. The values of these constants for the goethite-based adsorbent are found to be close to the values for goethite previously studied. These "constrained" adsorption equilibrium constants determined in single-solute systems were used in the ETLM to predict the competitive interactions of As(III, V) with the co-existing ions in binary-solute systems. The ETLM is capable of predicting As(III, V) adsorption in the presence of oxyanions (phosphate, silicic acid, sulfate, and carbonate). This study presents the first successful and systematic prediction of the competitive interactions of As(III, V) with these oxyanions using the ETLM. The ETLM prediction of surface (and aqueous) speciation also provides insights into the distinct adsorption behavior of As(III, V) in the presence of the oxyanions. Magnesium and calcium significantly enhanced As(V) adsorption at higher pH values, while they had little effect on As(III) adsorption. The enhanced adsorption of As(V), however, could not be predicted by the ETLM using the surface species proposed in previous ETLM studies. Further studies

  11. Measuring and modeling the competitive adsorption of CO2, CH4, and N2 on a dry coal.

    PubMed

    Ottiger, Stefan; Pini, Ronny; Storti, Giuseppe; Mazzotti, Marco

    2008-09-01

    Data on the adsorption behavior of CO 2, CH 4, and N 2 on coal are needed to develop enhanced coalbed methane (ECBM) recovery processes, a technology where the recovery of CH 4 is enhanced by injection of a gas stream consisting of either pure CO 2, pure N 2, or a mixture of both. The pure, binary, and ternary adsorption of these gases on a dry coal from the Sulcis Coal Province in Italy has been measured at pressures up to 180 bar and temperatures of 45 and 70 degrees C for the pure gases and of 45 degrees C for the mixtures. The experiments were performed in a system consisting of a magnetic suspension balance using a gravimetric-chromatographic technique. The excess adsorption isotherms are successfully described using a lattice density functional theory model based on the Ono-Kondo equations exploiting information about the structure of the coal, the adsorbed gases, and the interaction between them. The results clearly show preferential adsorption of CO 2 over CH 4 and N 2, which therefore indicate that ECBM may be a viable option for the permanent storage of CO 2. PMID:18680385

  12. An adsorption model of the heterogeneous nucleation of solidification

    SciTech Connect

    Kim, W.T.; Cantor, B. . Oxford Centre for Advanced Materials and Composites)

    1994-09-01

    An adsorption model has been developed to describe the heterogeneous nucleation of solidification in an A-B eutectic or monotectic alloy system. The interface between A-rich [alpha] solid and B-rich liquid is treated as a mixture of A solid, B solid, A liquid and B liquid atoms, randomly distributed as a monolayer between the two phases. The interfacial energy is calculated by summing pairwise bonding energies, and is then minimized to determine the equilibrium interface solid fraction and composition. With decreasing temperature, the interface monolayer changes sharply from liquid to solid, with a composition close to pure B. This sharp onset of interface adsorption of solid B atoms corresponds to [alpha] acting as a catalyst for the heterogeneous nucleation of B-rich [beta] solid. Adsorption close to the eutectic temperature and therefore efficient nucleation catalysis is promoted by a large difference between the melting points of A and B, and a small difference between the solid and liquid immiscibilities of A and B. Predicted undercoolings for the onset of adsorption and nucleation catalysis can be obtained directly from simple phase diagram data, and give good agreement with previous measurements in the Ag-Pb and Al-Sn alloy systems.

  13. Surface area and pore size characteristics of nanoporous gold subjected to thermal, mechanical, or surface modification studied using gas adsorption isotherms, cyclic voltammetry, thermogravimetric analysis, and scanning electron microscopy

    PubMed Central

    Tan, Yih Horng; Davis, Jason A.; Fujikawa, Kohki; Ganesh, N. Vijaya; Demchenko, Alexei V.

    2012-01-01

    Nitrogen adsorption/desorption isotherms are used to investigate the Brunauer, Emmett, and Teller (BET) surface area and Barrett-Joyner-Halenda (BJH) pore size distribution of physically modified, thermally annealed, and octadecanethiol functionalized np-Au monoliths. We present the full adsorption-desorption isotherms for N2 gas on np-Au, and observe type IV isotherms and type H1 hysteresis loops. The evolution of the np-Au under various thermal annealing treatments was examined using scanning electron microscopy (SEM). The images of both the exterior and interior of the thermally annealed np-Au show that the porosity of all free standing np-Au structures decreases as the heat treatment temperature increases. The modification of the np-Au surface with a self-assembled monolayer (SAM) of C18-SH (coverage of 2.94 × 1014 molecules cm−2 based from the decomposition of the C18-SH using thermogravimetric analysis (TGA)), was found to reduce the strength of the interaction of nitrogen gas with the np-Au surface, as reflected by a decrease in the ‘C’ parameter of the BET equation. From cyclic voltammetry studies, we found that the surface area of the np-Au monoliths annealed at elevated temperatures followed the same trend with annealing temperature as found in the BET surface area study and SEM morphology characterization. The study highlights the ability to control free-standing nanoporous gold monoliths with high surface area, and well-defined, tunable pore morphology. PMID:22822294

  14. Modeling of breakthrough curves of single and quaternary mixtures of ethanol, glucose, glycerol and acetic acid adsorption onto a microporous hyper-cross-linked resin.

    PubMed

    Zhou, Jingwei; Wu, Jinglan; Liu, Yanan; Zou, Fengxia; Wu, Jian; Li, Kechun; Chen, Yong; Xie, Jingjing; Ying, Hanjie

    2013-09-01

    The adsorption of quaternary mixtures of ethanol/glycerol/glucose/acetic acid onto a microporous hyper-cross-linked resin HD-01 was studied in fixed beds. A mass transport model based on film solid linear driving force and the competitive Langmuir isotherm equation for the equilibrium relationship was used to develop theoretical fixed bed breakthrough curves. It was observed that the outlet concentration of glucose and glycerol exceeded the inlet concentration (c/c0>1), which is an evidence of competitive adsorption. This phenomenon can be explained by the displacement of glucose and glycerol by ethanol molecules, owing to more intensive interactions with the resin surface. The model proposed was validated using experimental data and can be capable of foresee reasonably the breakthrough curve of specific component under different operating conditions. The results show that HD-01 is a promising adsorbent for recovery of ethanol from the fermentation broth due to its large capacity, high selectivity, and rapid adsorption rate.

  15. Isothermal Calorimeter

    NASA Technical Reports Server (NTRS)

    Rowlette, John J.

    1990-01-01

    Pressure-feedback signal indicates rate of heating. Improved isothermal calorimeter measures rate of heating in object under test. Called "isothermal" because chamber holding object and its environment maintained at or near constant temperature to minimize spurious tranfers of heat introducing errors into measurements. When item under test generates heat, rate of boiling and pressure in inner chamber increase. Servo-valve opens wider to maintain preset differential pressure. Valve-control voltage used as measure of rate of heating.

  16. A k-{\\varepsilon} turbulence closure model of an isothermal dry granular dense matter

    NASA Astrophysics Data System (ADS)

    Fang, Chung

    2016-07-01

    The turbulent flow characteristics of an isothermal dry granular dense matter with incompressible grains are investigated by the proposed first-order k-{\\varepsilon} turbulence closure model. Reynolds-filter process is applied to obtain the balance equations of the mean fields with two kinematic equations describing the time evolutions of the turbulent kinetic energy and dissipation. The first and second laws of thermodynamics are used to derive the equilibrium closure relations satisfying turbulence realizability conditions, with the dynamic responses postulated by a quasi-linear theory. The established closure model is applied to analyses of a gravity-driven stationary flow down an inclined moving plane. While the mean velocity decreases monotonically from its value on the moving plane toward the free surface, the mean porosity increases exponentially; the turbulent kinetic energy and dissipation evolve, respectively, from their minimum and maximum values on the plane toward their maximum and minimum values on the free surface. The evaluated mean velocity and porosity correspond to the experimental outcomes, while the turbulent dissipation distribution demonstrates a similarity to that of Newtonian fluids in turbulent shear flows. When compared to the zero-order model, the turbulent eddy evolution tends to enhance the transfer of the turbulent kinetic energy and plane shearing across the flow layer, resulting in more intensive turbulent fluctuation in the upper part of the flow. Solid boundary as energy source and sink of the turbulent kinetic energy becomes more apparent in the established first-order model.

  17. Study on the methylene blue adsorption from wastewaters by pore-expanded calcium fluoride sludge adsorbent.

    PubMed

    Hong, Junming; Lin, Bing; Hong, Gui-Bing; Chang, Chang-Tang

    2014-04-01

    The adsorption of methylene blue (MB) onto pore-expanded calcium fluoride sludge (ECF) by the batch adsorption technique was investigated. The results showed that the adsorption capacity increased with increasing MB concentration but decreased as pH was increased. In order to investigate the adsorption mechanisms, three simplified isotherm models and kinetic models were used in this study. The best-fit adsorption isotherm was achieved with the Temkin model. Furthermore, the pseudo-second-order kinetic model agreed very well with the dynamical behavior for the adsorption of MB onto ECF. Thermodynamic studies revealed that the adsorption process of MB onto ECF was spontaneous and exothermic. The results indicated that ECF adsorbed MB efficiently and could be used as a waste adsorbent for the removal of cationic dyes in wastewater treatment.

  18. Reduced-Order Model for Dynamic Optimization of Pressure Swing Adsorption

    SciTech Connect

    Agarwal, Anshul; Biegler, L.T.; Zitney, S.E.

    2007-11-01

    The last few decades have seen a considerable increase in the applications of adsorptive gas separation technologies, such as pressure swing adsorption (PSA). From an economic and environmental point of view, hydrogen separation and carbon dioxide capture from flue gas streams are the most promising applications of PSA. With extensive industrial applications, there is a significant interest for an efficient modeling, simulation, and optimization strategy. However, the design and optimization of the PSA processes have largely remained an experimental effort because of the complex nature of the mathematical models describing practical PSA processes. The separation processes are based on solid-gas equilibrium and operate under periodic transient conditions. Models for PSA processes are therefore multiple instances of partial differential equations (PDEs) in time and space with periodic boundary conditions that link the processing steps together and high nonlinearities arising from non-isothermal effects. The computational effort required to solve such systems is usually quite expensive and prohibitively time consuming. Besides this, stringent product specifications, required by many industrial processes, often lead to convergence failures of the optimizers. The solution of this coupled stiff PDE system is governed by steep concentrations and temperature fronts moving with time. As a result, the optimization of such systems for either design or operation represents a significant computational challenge to current differential algebraic equation (DAE) optimization techniques and nonlinear programming algorithms. Sophisticated optimization strategies have been developed and applied to PSA systems with significant improvement in the performance of the process. However, most of these approaches have been quite time consuming. This gives a strong motivation to develop cost-efficient and robust optimization strategies for PSA processes. Moreover, in case of flowsheet

  19. Study of Methylene Blue adsorption on keratin nanofibrous membranes.

    PubMed

    Aluigi, A; Rombaldoni, F; Tonetti, C; Jannoke, L

    2014-03-15

    In this work, keratin nanofibrous membranes (mean diameter of about 220nm) were prepared by electrospinning and tested as adsorbents for Methylene Blue through batch adsorption tests. The adsorption capacity of the membranes was evaluated as a function of initial dye concentration, pH, adsorbent dosage, time and temperature. The adsorption capacity increased with increasing the initial dye concentration and pH, while it decreased with increasing the adsorbent dosage and temperature, indicating an exothermic process. The adsorption results indicated that the Langmuir isotherm fitted the experimental data better than the Freundlich and Temkin isotherm models. A mean free energy evaluated through the Dubinin-Radushkevich model of about 16kJmol(-1), indicated a chemisorption process which occurred by ion exchange. The kinetic data were found to fit the pseudo-second-order model better than the pseudo-first-order model. The obtained results suggest that keratin nanofibrous membranes could be promising candidates as dye adsorption filters.

  20. Adsorptive removal of PPCPs by biomorphic HAP templated from cotton.

    PubMed

    Huang, Bin; Xiong, Dan; Zhao, Tingting; He, Huan; Pan, Xuejun

    2016-01-01

    Biomorphic nano-hydroxyapatite (HAP) was fabricated by a co-precipitation method using cotton as bio-templates and employed in adsorptive removal of ofloxacin (OFL) and triclosan (TCS) that are two representative pharmaceuticals and personal care products (PPCPs). The surface area and porosity, crystal phase, functional group, morphology and micro-structure of the synthesized HAP were characterized by Brunauer-Emmett-Teller isotherm, X-ray powder diffraction, Fourier transform infrared spectroscopy, scanning electron macroscopic and transmission electron microscopy. The effects of initial pH, ionic strength, initial concentration, contact time and temperature on the removal of PPCPs were studied in a batch experiment. The adsorption of OFL and TCS was rapid and almost accomplished within 50 min. Kinetic studies indicated that the adsorption process of OFL and TCS followed the pseudo-first-order and pseudo-second-order models, respectively. The Freundlich isotherm described the OFL adsorption process well but the adsorption of TCS fitted the Langmuir isotherm better. Thermodynamics and isotherm parameters suggested that both OFL and TCS adsorption were feasible and spontaneous. Hydrogen bond and Lewis acid-base reaction may be the dominating adsorption mechanism of OFL and TCS, respectively. Compared to other adsorbents, biomorphic HAP is environmentally friendly and has the advantages of high adsorption capacity, exhibiting potential application for PPCPs removal. PMID:27387006

  1. Uranium adsorption on weathered schist - Intercomparison of modeling approaches

    USGS Publications Warehouse

    Payne, T.E.; Davis, J.A.; Ochs, M.; Olin, M.; Tweed, C.J.

    2004-01-01

    Experimental data for uranium adsorption on a complex weathered rock were simulated by twelve modelling teams from eight countries using surface complexation (SC) models. This intercomparison was part of an international project to evaluate the present capabilities and limitations of SC models in representing sorption by geologic materials. The models were assessed in terms of their predictive ability, data requirements, number of optimised parameters, ability to simulate diverse chemical conditions and transferability to other substrates. A particular aim was to compare the generalised composite (GC) and component additivity (CA) approaches for modelling sorption by complex substrates. Both types of SC models showed a promising capability to simulate sorption data obtained across a range of chemical conditions. However, the models incorporated a wide variety of assumptions, particularly in terms of input parameters such as site densities and surface site types. Furthermore, the methods used to extrapolate the model simulations to different weathered rock samples collected at the same field site tended to be unsatisfactory. The outcome of this modelling exercise provides an overview of the present status of adsorption modelling in the context of radionuclide migration as practised in a number of countries worldwide.

  2. A kinetic model for corrosion and precipitation in non-isothermal LBE flow loop

    NASA Astrophysics Data System (ADS)

    He, By Xiaoyi; Li, Ning; Mineev, Mark

    2001-08-01

    A kinetic model was developed to estimate the corrosion/precipitation rate in a non-isothermal liquid lead-bismuth eutectic (LBE) flow loop. The model was based on solving the mass transport equation with the assumptions that convective transport dominates in the longitudinal flow direction and diffusion dominates in the transverse direction. The species concentration at wall is assumed to be determined either by the solubility of species in LBE in the absence of oxygen or by the reduction reaction of the protective oxide film when active oxygen control is applied. Analyses show that the corrosion/precipitation rate depends on the flow velocity, the species diffusion rate, the oxygen concentration in LBE, as well as the temperature distribution along a loop. Active oxygen control can significantly reduce the corrosion/precipitation of the structural materials. It is shown that the highest corrosion/precipitation does not necessarily locate at places with the highest/lowest temperature. For a material testing loop being constructed at the Los Alamos National Laboratory (LANL), the highest corrosion occurs at the end of the heater zone, while the highest precipitation occurs in the return flow in the recuperator.

  3. Studies on Thorium Adsorption Characteristics upon Activated Titanium Hydroxide Prepared from Rosetta Ilmenite Concentrate

    SciTech Connect

    Gado, M Zaki, S

    2016-01-01

    The titanium hydroxide prepared from Rosetta ilmenite concentrate has been applied for Th (IV) adsorption from its acid aqueous solutions. The prepared hydroxide is first characterized by both Fourier transform infrared (FT-IR) spectrum and thermogravimetric analysis. The relevant factors affecting the adsorption process have been studied. The obtained equilibrium data fits well with the Langmuir isotherm rather than Freundlich isotherm, while the adsorption kinetic data follow the pseudo-second order model. The different thermodynamic parameters have also been calculated and indicate that the adsorption process is spontaneous.

  4. Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity

    NASA Astrophysics Data System (ADS)

    Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein

    2016-06-01

    In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim]+, [C4mim]+, [C7mim]+, [C8mim]+, [C3mpy]+, [C3mpip]+, [C3mpyr]+ or [C4mpyr]+, and one of the IL anions [BF4]-, [C(CN)3]-, [CF3SO4]- or [NTf2]-. The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ɛ eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature.

  5. Adsorption of U(VI) on sericite in the presence of Bacillus subtilis: A combined batch, EXAFS and modeling techniques

    NASA Astrophysics Data System (ADS)

    Sun, Yubing; Zhang, Rui; Ding, Congcong; Wang, Xiangxue; Cheng, Wencai; Chen, Changlun; Wang, Xiangke

    2016-05-01

    The effect of Bacillus subtilis (B. subtilis) on the adsorption of U(VI) onto sericite was investigated using batch, EXAFS and modeling techniques. The batch adsorption indicated that the increased adsorption of U(VI) on sericite + B. subtilis systems at pH < 5.0 was predominantly attributed to the formation of inner-sphere complexes between U(VI) and surface functional groups of B. subtilis, whereas the inhibited adsorption was observed at pH > 6.0 due to the combination of deprotonated carboxyl groups of B. subtilis with the hydroxyl of sericite. The slightly enhanced adsorption of U(VI) on sericite + B. subtilis with increasing CO2 contents at pH < 6.0 was ascribed to the electrostatic attraction between positively charged U(VI) species (UO22+ species) and negatively charged surface of sericite + B. subtilis, whereas the U(VI) adsorption sharply decreased at pH > 7.0 owing to electrostatic repulsion between negatively charged sericite + B. subtilis and negatively charged U(VI) species such as UO2(OH)3- or UO2(CO3)22- species. According to EXAFS analysis, the increased adsorption mechanism of U(VI) on sericite + B. subtilis at pH 4.0 was attributed to the formation of U-P shell, whereas the bidentate inner-sphere surface complexes was also observed at pH 7.0 due to the formation of U-C shell (2.92 Å) and/or U-Si/Al (3.18 Å) shell. Under the range of allowable error, the pH-dependent and isothermal adsorption of U(VI) on sericite + B. subtilis can be fitted by surface complexation modeling using ion exchange and surface complexation reaction by using equilibrium parameters obtained from each binary systems. These findings are important to understand the fate and transport of U(VI) on the mineral-bacteria ternary systems in the near-surface environment.

  6. Modeling non-isothermal multiphase multi-species reactive chemical transport in geologic media

    SciTech Connect

    Tianfu Xu; Gerard, F.; Pruess, K.; Brimhall, G.

    1997-07-01

    The assessment of mineral deposits, the analysis of hydrothermal convection systems, the performance of radioactive, urban and industrial waste disposal, the study of groundwater pollution, and the understanding of natural groundwater quality patterns all require modeling tools that can consider both the transport of dissolved species as well as their interactions with solid (or other) phases in geologic media and engineered barriers. Here, a general multi-species reactive transport formulation has been developed, which is applicable to homogeneous and/or heterogeneous reactions that can proceed either subject to local equilibrium conditions or kinetic rates under non-isothermal multiphase flow conditions. Two numerical solution methods, the direct substitution approach (DSA) and sequential iteration approach (SIA) for solving the coupled complex subsurface thermo-physical-chemical processes, are described. An efficient sequential iteration approach, which solves transport of solutes and chemical reactions sequentially and iteratively, is proposed for the current reactive chemical transport computer code development. The coupled flow (water, vapor, air and heat) and solute transport equations are also solved sequentially. The existing multiphase flow code TOUGH2 and geochemical code EQ3/6 are used to implement this SIA. The flow chart of the coupled code TOUGH2-EQ3/6, required modifications of the existing codes and additional subroutines needed are presented.

  7. Modeling, kinetic, and equilibrium characterization of paraquat adsorption onto polyurethane foam using the ion-pairing technique.

    PubMed

    Vinhal, Jonas O; Lage, Mateus R; Carneiro, José Walkimar M; Lima, Claudio F; Cassella, Ricardo J

    2015-06-01

    We studied the adsorption of paraquat onto polyurethane foam (PUF) when it was in a medium containing sodium dodecylsulfate (SDS). The adsorption efficiency was dependent on the concentration of SDS in solution, because the formation of an ion-associate between the cationic paraquat and the dodecylsulfate anion was found to be a fundamental step in the process. A computational study was carried out to identify the possible structure of the ion-associate in aqueous medium. The obtained data demonstrated that the structure is probably formed from four units of dodecylsulfate bonded to one paraquat moiety. The results showed that 94% of the paraquat present in 45 mL of a solution containing 3.90 × 10(-5) mol L(-1) could be retained by 300 mg of PUF, resulting in the removal of 2.20 mg of paraquat. The experimental data were reasonably adjusted to the Freundlich isotherm and to the pseudo-second-order kinetic model. Also, the application of Morris-Weber and Reichenberg models indicated that both film-diffusion and intraparticle-diffusion processes were active during the control of the adsorption kinetics.

  8. Protein Adsorption on Surfaces with Grafted Polymers

    PubMed Central

    Szleifer, I.

    1997-01-01

    A general theoretical framework for studying the adsorption of protein molecules on surfaces with grafted polymers is presented. The approach is a generalization of the single-chain mean-field theory, in which the grafted polymer-protein-solvent layer is assumed to be inhomogeneous in the direction perpendicular to the grafting surface. The theory enables the calculation of the adsorption isotherms of the protein as a function of the surface coverage of grafted polymers, concentration of protein in bulk, and type of solvent molecules. The potentials of mean force of the protein with the surface are calculated as a function of polymer surface coverage and amount of protein adsorbed. The theory is applied to model lysozyme on surfaces with grafted polyethylene oxide. The protein is modeled as spherical in solution, and it is assumed that the protein-polymer, protein-solvent, and polymer-solvent attractive interactions are all equal. Therefore, the interactions determining the structure of the layer (beyond the bare polymer-surface and protein-surface interactions) are purely repulsive. The bare surface-protein interaction is taken from atomistic calculations by Lee and Park. For surfaces that do not have preferential attractions with the grafted polymer segments, the adsorption isotherms of lysozyme are independent of the polymer length for chains with more than 50 ethylene oxide units. However, the potentials of mean force show strong variations with grafted polymer molecular weight. The competition between different conformations of the adsorbed protein is studied in detail. The adsorption isotherms change qualitatively for surfaces with attractive interactions with ethylene oxide monomers. The protein adsorption is a function of chain length—the longer the polymer the more effective it is in preventing protein adsorption. The structure of the layer and its deformation upon protein adsorption are very important in determining the adsorption isotherms and the

  9. Application of surface complexation models to anion adsorption by natural materials

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Various chemical models of ion adsorption will be presented and discussed. Chemical models, such as surface complexation models, provide a molecular description of anion adsorption reactions using an equilibrium approach. Two such models, the constant capacitance model and the triple layer model w...

  10. Comparison of kinetic models for isothermal CO2 gasification of coal char-biomass char blended char

    NASA Astrophysics Data System (ADS)

    Zuo, Hai-bin; Geng, Wei-wei; Zhang, Jian-liang; Wang, Guang-wei

    2015-04-01

    This study investigated the isothermal gasification reactivity of biomass char (BC) and coal char (CC) blended at mass ratios of 1:3, 1:1, and 3:1 via isothermal thermogravimetric analysis (TGA) at 900, 950, and 1000°C under CO2. With an increase in BC blending ratio, there were an increase in gasification rate and a shortening of gasification time. This could be attributed to the high specific surface area of BC and the high uniformity of carbon structures in CC when compared to those in BC. Three representative gas-solid kinetic models, namely, the volumetric model (VM), grain model (GM), and random pore model (RPM), were applied to describe the reaction behavior of the char. Among them, the RPM model was considered the best model to describe the reactivity of the char gasification reaction. The activation energy of BC and CC isothermal gasification as determined using the RPM model was found to be 126.7 kJ/mol and 210.2 kJ/mol, respectively. The activation energy was minimum (123.1 kJ/mol) for the BC blending ratio of 75%. Synergistic effect manifested at all mass ratios of the blended char, which increased with the gasification temperature.

  11. Principal component analysis- adaptive neuro-fuzzy inference system modeling and genetic algorithm optimization of adsorption of methylene blue by activated carbon derived from Pistacia khinjuk.

    PubMed

    Ghaedi, M; Ghaedi, A M; Abdi, F; Roosta, M; Vafaei, A; Asghari, A

    2013-10-01

    In the present study, activated carbon (AC) simply derived from Pistacia khinjuk and characterized using different techniques such as SEM and BET analysis. This new adsorbent was used for methylene blue (MB) adsorption. Fitting the experimental equilibrium data to various isotherm models shows the suitability and applicability of the Langmuir model. The adsorption mechanism and rate of processes was investigated by analyzing time dependency data to conventional kinetic models and it was found that adsorption follow the pseudo-second-order kinetic model. Principle component analysis (PCA) has been used for preprocessing of input data and genetic algorithm optimization have been used for prediction of adsorption of methylene blue using activated carbon derived from P. khinjuk. In our laboratory various activated carbon as sole adsorbent or loaded with various nanoparticles was used for removal of many pollutants (Ghaedi et al., 2012). These results indicate that the small amount of proposed adsorbent (1.0g) is applicable for successful removal of MB (RE>98%) in short time (45min) with high adsorption capacity (48-185mgg(-1)).

  12. Characteristics of PAHs adsorption on inorganic particles and activated sludge in domestic wastewater treatment.

    PubMed

    Liu, J J; Wang, X C; Fan, B

    2011-05-01

    The occurrence of polycyclic aromatic hydrocarbons (PAHs) in a domestic wastewater treatment plant (WWTP) was investigated in a 1 year period. In order to understand how PAHs were removed at different stages of the treatment process, adsorption experiments were conducted using quartz sand, kaolinite, and natural clay as inorganic adsorbents and activated sludge as organic adsorbent for adsorbing naphthalene, phenanthrene, and pyrene. As a result, the adsorption of PAHs by the inorganic adsorbents well followed the Langmuir isotherm while that by the activated sludge well followed the Freundlich isotherm. By bridging equilibrium partitioning coefficient with the parameters of adsorption isotherm, a set of mathematical models were developed. Under an assumption that in the primary settler PAHs removal was by adsorption onto inorganic particles and in the biological treatment unit it was by adsorption onto activated sludge, the model calculation results fairly reflected the practical condition in the WWTP.

  13. Methylene blue adsorption from aqueous solution by activated carbon: effect of acidic and alkaline solution treatments.

    PubMed

    Ijagbemi, Christianah O; Chun, Ji I; Han, Da H; Cho, Hye Y; O, Se J; Kim, Dong S

    2010-01-01

    The removal of Methylene Blue (MB) from aqueous solution using activated carbon (AC) has been investigated. Adsorption experiments were conducted and the maximum adsorption capacity was determined. The effect of experimental parameters such as pH, dye concentration and temperature were studied on the adsorption process. Equilibrium data were mathematically modeled using the Langmuir and Freundlich adsorption models to describe the equilibrium isotherms at different dye concentrations and temperature. Parameters of best-fit model were calculated and discussed. To understand the mechanism of adsorption, kinetic models were employed to follow the adsorption processes; the pseudo-first-order best described the adsorption of MB onto AC. It was found that pH plays a major role in the adsorption process; adsorption capacity was influenced by the physical and surface chemical properties of carbon and the pH of the solution. 99.0% MB removal was achieved at equilibrium.

  14. Molecular structure-adsorption study on current textile dyes.

    PubMed

    Örücü, E; Tugcu, G; Saçan, M T

    2014-01-01

    This study was performed to investigate the adsorption of a diverse set of textile dyes onto granulated activated carbon (GAC). The adsorption experiments were carried out in a batch system. The Langmuir and Freundlich isotherm models were applied to experimental data and the isotherm constants were calculated for 33 anthraquinone and azo dyes. The adsorption equilibrium data fitted more adequately to the Langmuir isotherm model than the Freundlich isotherm model. Added to a qualitative analysis of experimental results, multiple linear regression (MLR), support vector regression (SVR) and back propagation neural network (BPNN) methods were used to develop quantitative structure-property relationship (QSPR) models with the novel adsorption data. The data were divided randomly into training and test sets. The predictive ability of all models was evaluated using the test set. Descriptors were selected with a genetic algorithm (GA) using QSARINS software. Results related to QSPR models on the adsorption capacity of GAC showed that molecular structure of dyes was represented by ionization potential based on two-dimensional topological distances, chromophoric features and a property filter index. Comparison of the performance of the models demonstrated the superiority of the BPNN over GA-MLR and SVR models. PMID:25529487

  15. A generalized adsorption-phase transition model to describe adsorption rates in flexible metal organic framework RPM3-Zn.

    PubMed

    Lueking, Angela D; Wang, Cheng-Yu; Sircar, Sarmishtha; Malencia, Christopher; Wang, Hao; Li, Jing

    2016-03-14

    Flexible gate-opening metal organic frameworks (GO-MOFs) expand or contract to minimize the overall free energy of the system upon accommodation of an adsorbate. The thermodynamics of the GO process are well described by a number of models, but the kinetics of the process are relatively unexplored. A flexible GO-MOF, RPM3-Zn, exhibits a significant induction period for opening by N2 and Ar at low temperatures, both above and below the GO pressure. A similar induction period is not observed for H2 or O2 at comparable pressures and temperatures, suggesting the rate of opening is strongly influenced by the gas-surface interaction rather than an external stress. The induction period leads to severe mass transfer limitations for adsorption and over-prediction of the gate-opening pressure. After review of a number of existing adsorption rate models, we find that none adequately describe the experimental rate data and similar timescales for diffusion and opening invalidate prior reaction-diffusion models. Statistically, the rate data are best described by a compressed exponential function. The resulting fitted parameters exceed the expectations for adsorption but fall within those expected for phase transition. By treating adsorption as a phase transition, we generalize the Avrami theory of phase transition kinetics to describe adsorption in both rigid and flexible hosts. The generalized theory is consistent with observed experimental trends relating to induction period, temperature, pressure, and gas-substrate interaction.

  16. Thiol-functionalized polysilsesquioxane as efficient adsorbent for adsorption of Hg(II) and Mn(II) from aqueous solution

    SciTech Connect

    Niu, Yuzhong Qu, Rongjun; Liu, Xiguang; Mu, Lei; Bu, Baihui; Sun, Yuting; Chen, Hou; Meng, Yangfeng; Meng, Lina; Cheng, Lin

    2014-04-01

    Highlights: • PMPSQ was promising adsorbent for the removal of Hg(II) and Mn(II). • The adsorption kinetics followed the pseudo-second-order model. • The adsorption isotherms can be described by the monolayer Langmuir model. • The adsorption was controlled by film diffusion and chemical ion-exchange mechanism. - Abstract: Thiol-functionalized polysilsesquioxane was synthesized and used for the adsorption of Hg(II) and Mn(II) from aqueous solution. Results showed that the optimal pH was about 6 and 5 for Hg(II) and Mn(II), respectively. Adsorption kinetics showed that the adsorption equilibriums were established within 100 min and followed pseudo-second-order model. Adsorption isotherms revealed that the adsorption capacities increased with the increasing of temperature. The adsorption was found to be well described by the monolayer Langmuir isotherm model and took place by chemical ion-exchange mechanism. The thermodynamic properties indicated the adsorption processes were spontaneous and endothermic nature. Selectively adsorption showed that PMPSQ can selectively adsorb Hg(II) from binary ion systems in the presence of the coexistent ions Mn(II), Cu(II), Pb(II), Co(II), and Ni(II). Based on the results, it is concluded that PMPSQ had comparable high adsorption efficiency and could be potentially used for the removal of Hg(II) and Mn(II) from aqueous solution.

  17. Selective adsorption and separation of organic dyes from aqueous solution on polydopamine microspheres.

    PubMed

    Fu, Jianwei; Xin, Qianqian; Wu, Xuechen; Chen, Zhonghui; Yan, Ya; Liu, Shujun; Wang, Minghuan; Xu, Qun

    2016-01-01

    Polydopamine (PDA) microspheres, synthesized by a facile oxidation polymerization route, were evaluated as a potential adsorbent for selective adsorption and separation of organic dyes. The adsorption processes towards nine water-soluble dyes (anionic dyes: methyl orange (MO), eosin-Y (EY), eosin-B (EB), acid chrome blue K (ACBK), neutral dye: neutral red (NR), and cationic dyes: rhodamine B (RhB), malachite green (MG), methylene blue (MB), safranine T (ST)) were thoroughly investigated. The adsorption selectivity of organic dyes onto PDA microspheres was successfully applied for the separation of dyes mixtures. Various influential factors such as solution pH, temperature, and contact time were employed to ascertain the optimal condition for adsorption of representative organic dyes including MB, MG and NR. The pseudo-first-order and pseudo-second-order kinetics models were used to fit the adsorption kinetics process. Five isothermal adsorption models (Langmuir, Dubnin-Radushkevich, Temkin, Freundlich and Harkins-Jura) were used to investigate the adsorption thermodynamics properties. The results showed that the PDA microspheres owned good selective adsorption ability towards cationic dyes. The adsorption kinetics process conformed to the pseudo-second-order kinetics model and the Langmuir isotherm model was more appropriate for tracing the adsorption behavior than other isotherm models. Thus, we can conclude PDA microspheres may be a high-efficiency selective adsorbent towards some cationic dyes.

  18. Selective adsorption and separation of organic dyes from aqueous solution on polydopamine microspheres.

    PubMed

    Fu, Jianwei; Xin, Qianqian; Wu, Xuechen; Chen, Zhonghui; Yan, Ya; Liu, Shujun; Wang, Minghuan; Xu, Qun

    2016-01-01

    Polydopamine (PDA) microspheres, synthesized by a facile oxidation polymerization route, were evaluated as a potential adsorbent for selective adsorption and separation of organic dyes. The adsorption processes towards nine water-soluble dyes (anionic dyes: methyl orange (MO), eosin-Y (EY), eosin-B (EB), acid chrome blue K (ACBK), neutral dye: neutral red (NR), and cationic dyes: rhodamine B (RhB), malachite green (MG), methylene blue (MB), safranine T (ST)) were thoroughly investigated. The adsorption selectivity of organic dyes onto PDA microspheres was successfully applied for the separation of dyes mixtures. Various influential factors such as solution pH, temperature, and contact time were employed to ascertain the optimal condition for adsorption of representative organic dyes including MB, MG and NR. The pseudo-first-order and pseudo-second-order kinetics models were used to fit the adsorption kinetics process. Five isothermal adsorption models (Langmuir, Dubnin-Radushkevich, Temkin, Freundlich and Harkins-Jura) were used to investigate the adsorption thermodynamics properties. The results showed that the PDA microspheres owned good selective adsorption ability towards cationic dyes. The adsorption kinetics process conformed to the pseudo-second-order kinetics model and the Langmuir isotherm model was more appropriate for tracing the adsorption behavior than other isotherm models. Thus, we can conclude PDA microspheres may be a high-efficiency selective adsorbent towards some cationic dyes. PMID:26407057

  19. Determination of Equilibrium and Kinetic Parameters of the Adsorption of Cr(III) and Cr(VI) from Aqueous Solutions to Agave Lechuguilla Biomass

    PubMed Central

    Romero-González, Jaime; Peralta-Videa, José R.; Rodríguez, Elena

    2005-01-01

    This investigation reveals the capability of Agave lechuguilla for trivalent and hexavalent chromium removal from aqueous solutions. Experimentation included pH profile, time dependence, adsorption capacity (KF and QL), adsorption intensity (n and RL) and saturation capacity (q s) studies. Batch experiments were conducted at 22∘C to characterize and model the adsorption equilibrium as well as biomass adsorption rates. pH 4 was the optimum for Cr(III) binding, while Cr(VI) optimum binding was at pH 2. Time profile experiments indicated that the adsorption of Cr(VI) by lechuguilla biomass was time-dependent and that of Cr(III) was not. Kinetic models demonstrated that a pseudo-second order reaction model best described the kinetic data for Cr(VI). The adsorption isotherms showed that the binding pattern for Cr(VI) followed the Freundlich isotherm model, while that for Cr(III) followed the Langmuir isotherm. PMID:18365089

  20. Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity.

    PubMed

    Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein

    2016-06-15

    In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim](+), [C4mim](+), [C7mim](+), [C8mim](+), [C3mpy](+), [C3mpip](+), [C3mpyr](+) or [C4mpyr](+), and one of the IL anions [BF4](-), [C(CN)3](-), [CF3SO4](-) or [NTf2](-). The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ε eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature. PMID:27157142

  1. Molecular thermodynamic modeling of ionic liquids using the perturbation-based linear Yukawa isotherm regularity

    NASA Astrophysics Data System (ADS)

    Sohrabi Mahboub, Mahdi; Farrokhpour, Hossein

    2016-06-01

    In this paper, we present the results of an extensive study on a novel approach to the molecular modeling of pure ionic liquids (ILs) that incorporates the perturbed thermodynamic linear Yukawa isotherm regularity (LYIR), which is derived based on an effective nearest neighboring pair attractive interaction of the Yukawa potential. The LYIR was used to model the densities of ILs up to high pressures (35 MPa) and in the temperature range 293.15 to 393.15 K. To use the LYIR for ILs, a simple molecular model was proposed to describe their molecular structure, in which they were considered as a liquid consisting of the ion pairs moving together in the fluid, and each ion pair was assumed to be a one-center spherical united atom. The ILs under consideration contained one of the IL cations [C2mim]+, [C4mim]+, [C7mim]+, [C8mim]+, [C3mpy]+, [C3mpip]+, [C3mpyr]+ or [C4mpyr]+, and one of the IL anions [BF4]‑, [C(CN)3]‑, [CF3SO4]‑ or [NTf2]‑. The reliability and physical significance of the parameters as well as the proposed molecular model were tested by calculating the densities of pure imidazolium-, pyridinium-, piperidinium- and pyrrolidimium-based ILs. The results showed that the LYIR can be used to predict and reproduce the density of ILs in good agreement with the experimental data. In addition, the LYIR enabled us to determine the physical quantities, such as an effective Yukawa screening length, λ eff, the product of the effective energy well depth and the effective coordination number, (ε eff/k)z eff, the contribution of the non-reference thermal pressure and also the influence of the anionic and cationic structure on the λ eff parameter. The standard deviation of the IL densities predicted in this work is lower than those calculated by the one other important equation of state reported in the literature.

  2. 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.

  3. Characteristics and model studies for fluoride and arsenic adsorption on goethite.

    PubMed

    Tang, Yulin; Wang, Jianmin; Gao, Naiyun

    2010-01-01

    Fluoride and arsenic are major anionic elements of concern in drinking water treatment. The effects of contact time, pH, surface loading and ionic strength on adsorption of fluoride and As(V) were investigated using batch methods. Adsorption of fluoride and As(V) onto goethite obeyed a pseudo second-order rate law. Through experimental data and adsorption kinetic analysis, the affinity of As(V) onto goethite was stronger than fluoride. Fluoride and As(V) uptake by goethite all decreased with pH increasing at the same surface loading; however, ionic strength had slight influence on their adsorption. A surface sites-species model was used to quantify the adsorption of fluoride and As(V) onto goethite as function of pH and surface loading. This model can satisfactorily predict their adsorption characteristics with several adsorption constants. PMID:21235155

  4. Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons.

    PubMed

    Herdes, Carmelo; Prosenjak, Claudia; Román, Silvia; Müller, Erich A

    2013-06-11

    Methyl iodide capture from a water vapor stream using 1,4-diazabicyclo[2.2.2]octane (DABCO)-impregnated activated carbons is, for the first time, fundamentally described here on the atomic level by means of both molecular dynamics and grand canonical Monte Carlo simulations. A molecular dynamics annealing strategy was adopted to mimic the DABCO experimental impregnation procedure in a selected slitlike carbon pore. Predictions, restricted to the micropore region, are made about the adsorption isotherms of methyl iodide, water, and nitrogen on both impregnated and bare activated carbon models. Experimental and simulated nitrogen adsorption isotherms are compared for the validation of the impregnation strategy. Selectivity analyses of the preferential adsorption toward methyl iodide over water are also reported. These simulated adsorption isotherms sum up to previous experimental studies to provide an enhanced picture for this adsorption system of widespread use at nuclear plant HVAC facilities for the capture of radioactive iodine compounds. PMID:23679202

  5. Equilibrium and kinetic data and process design for adsorption of Congo Red onto bentonite.

    PubMed

    Bulut, Emrah; Ozacar, Mahmut; Sengil, I Ayhan

    2008-06-15

    The adsorption of Congo Red onto bentonite in a batch adsorber has been studied. Four kinetic models, the pseudo first- and second-order equations, the Elovich equation and the intraparticle diffusion equation, were selected to follow the adsorption process. Kinetic parameters; rate constants, equilibrium adsorption capacities and correlation coefficients, for each kinetic equation were calculated and discussed. It was shown that the adsorption of Congo Red onto bentonite could be described by the pseudo second-order equation. The experimental isotherm data were analyzed using the Langmuir, Freundlich and Temkin equations. Adsorption of Congo Red onto bentonite followed the Langmuir isotherm. A single stage batch adsorber was designed for different adsorbent mass/treated effluent volume ratios using the Langmuir isotherm. PMID:18055111

  6. Effects of Humidity Swings on Adsorption Columns for Air Revitalization: Modeling and Experiments

    NASA Technical Reports Server (NTRS)

    LeVan, M. Douglas; Finn, John E.

    1997-01-01

    Air purification systems are necessary to provide clean air in the closed environments aboard spacecraft. Trace contaminants are removed using adsorption. One major factor concerning the removal of trace contaminants is relative humidity. Water can reduce adsorption capacity and, due to constant fluctuations, its presence is difficult to incorporate into adsorption column designs. The purpose of the research was to allow for better design techniques in trace contaminant adsorption systems, especially for feeds with water present. Experiments and mathematical modeling research on effects of humidity swings on adsorption columns for air revitalization were carried out.

  7. A cellular automaton model of the steady-state free'' growth of a non-isothermal dendrite

    SciTech Connect

    Brown, S.G.R.; Williams, T.; Spittle, J.A. . Dept. of Materials Engineering)

    1994-08-01

    A 2D cellular automaton model has been developed to study the steady-state free'' growth of a non-isothermal dendrite. The model incorporates rules to account for heat diffusion, the influence of curvature on the equilibrium freezing temperature and latent heat evolution. The model predicts a V [proportional to] [Delta]T[sup b] growth rate-undercooling relationship for the various dendrite tip growth temperatures selected. The prediction of the values of b accords reasonably with analytical models and reported experimental observations.

  8. Adsorption efficiency of natural materials for low-concentration cesium in solution.

    PubMed

    Miura, A; Kubota, T; Hamada, K; Hitomi, T

    2016-01-01

    In this study, several natural materials were investigated in order to clarify their potential use as cesium (Cs) adsorbents in situ. Four materials--carbonized rice hull, beech sawdust, oak sawdust, and charcoal (Japanese cedar)--which were previously shown to have Cs adsorption capabilities, were examined. Cs adsorption experiments were conducted using different initial Cs and adsorbent concentrations. The physical properties, adsorption isotherms, and adsorption processes were then examined, so as to exploit the Cs adsorption characteristics in the field. Based on these findings, carbonized rice hull and beech sawdust were selected as effective Cs adsorbents. It was found that these materials show continuous and stable Cs adsorption rates for different initial Cs concentrations. The adsorption efficiency of these two adsorption materials in combination was considered, and it was shown that the adsorption isotherms for carbonized rice hull and beech sawdust follow the Freundlich model. Furthermore, the beech sawdust adsorption process exhibited better agreement with the calculated values obtained via the adsorption rate model and the adsorption kinetics model than did the carbonized rice hull adsorption.

  9. Adsorption efficiency of natural materials for low-concentration cesium in solution.

    PubMed

    Miura, A; Kubota, T; Hamada, K; Hitomi, T

    2016-01-01

    In this study, several natural materials were investigated in order to clarify their potential use as cesium (Cs) adsorbents in situ. Four materials--carbonized rice hull, beech sawdust, oak sawdust, and charcoal (Japanese cedar)--which were previously shown to have Cs adsorption capabilities, were examined. Cs adsorption experiments were conducted using different initial Cs and adsorbent concentrations. The physical properties, adsorption isotherms, and adsorption processes were then examined, so as to exploit the Cs adsorption characteristics in the field. Based on these findings, carbonized rice hull and beech sawdust were selected as effective Cs adsorbents. It was found that these materials show continuous and stable Cs adsorption rates for different initial Cs concentrations. The adsorption efficiency of these two adsorption materials in combination was considered, and it was shown that the adsorption isotherms for carbonized rice hull and beech sawdust follow the Freundlich model. Furthermore, the beech sawdust adsorption process exhibited better agreement with the calculated values obtained via the adsorption rate model and the adsorption kinetics model than did the carbonized rice hull adsorption. PMID:27191567

  10. Removal of Cu²⁺ from aqueous solutions by the novel modified bagasse pulp cellulose: Kinetics, isotherm and mechanism.

    PubMed

    Zhu, Hong-Xiang; Cao, Xue-Juan; He, Yu-Cai; Kong, Qiao-Ping; He, Hui; Wang, Jin

    2015-09-20

    This study designed and synthesized a novel cellulose-based heavy metal adsorption material. One kind of bagasse pulp cellulose was pretreated under microwave 200 W for 3 min before the epoxidation, amination and ultrasonic enhancement sulfonation reaction. Heavy metal adsorption groups N and S were grafted onto the bagasse pulp cellulose. Furthermore, the effects of solution pH, adsorption temperature, adsorbent dosage, Cu(2+) concentration, and adsorbent recycling on adsorption capacity were investigated. Under the optimum condition, the adsorption amount of Cu(2+) was 35.2mg/g adsorbent. Compared with other cellulose-based adsorbents, this kind of adsorbent could be easily prepared and effectively recycled. Except for the normal fitting of adsorption process with the Langmuir isotherm adsorption model, Freundlich isotherm adsorption model and secondary adsorption kinetics model, the solid-liquid phase adsorption mechanism was also introduced to explain the Cu(2+) adsorption process. Three consecutive stages were deeply discussed and verified, where the surface diffusion and particle internal diffusion process were the primary along with a quick adsorption of the adsorbate onto the in-hole surface of the cellulose-based adsorbent.

  11. Modification of porous starch for the adsorption of heavy metal ions from aqueous solution.

    PubMed

    Ma, Xiaofei; Liu, Xueyuan; Anderson, Debbie P; Chang, Peter R

    2015-08-15

    Porous starch xanthate (PSX) and porous starch citrate (PSC) were prepared in anticipation of the attached xanthate and carboxylate groups respectively forming chelation and electrostatic interactions with heavy metal ions in the subsequent adsorption process. The lead(II) ion was selected as the model metal and its adsorption by PSX and PSC was characterized. The adsorption capacity was highly dependent on the carbon disulfide/starch and citric acid/starch mole ratios used during preparation. The adsorption behaviors of lead(II) ion on PSXs and PSCs fit both the pseudo-second-order kinetic model and the Langmuir isotherm model. The maximum adsorption capacity from the Langmuir isotherm equation reached 109.1 and 57.6 mg/g for PSX and PSC when preparation conditions were optimized, and the adsorption times were just 20 and 60 min, respectively. PSX and PSC may be used as effective adsorbents for removal of heavy metals from contaminated liquid. PMID:25794731

  12. Modification of porous starch for the adsorption of heavy metal ions from aqueous solution.

    PubMed

    Ma, Xiaofei; Liu, Xueyuan; Anderson, Debbie P; Chang, Peter R

    2015-08-15

    Porous starch xanthate (PSX) and porous starch citrate (PSC) were prepared in anticipation of the attached xanthate and carboxylate groups respectively forming chelation and electrostatic interactions with heavy metal ions in the subsequent adsorption process. The lead(II) ion was selected as the model metal and its adsorption by PSX and PSC was characterized. The adsorption capacity was highly dependent on the carbon disulfide/starch and citric acid/starch mole ratios used during preparation. The adsorption behaviors of lead(II) ion on PSXs and PSCs fit both the pseudo-second-order kinetic model and the Langmuir isotherm model. The maximum adsorption capacity from the Langmuir isotherm equation reached 109.1 and 57.6 mg/g for PSX and PSC when preparation conditions were optimized, and the adsorption times were just 20 and 60 min, respectively. PSX and PSC may be used as effective adsorbents for removal of heavy metals from contaminated liquid.

  13. Design, construction, and calibration of an isothermal titration calorimeter and its application in the study of the adsorption of phenolic compounds

    NASA Astrophysics Data System (ADS)

    Moreno-Piraján, Juan Carlos; Giraldo, Liliana

    2012-01-01

    An isothermal calorimetric titration was designed and built, and some of the results obtained are presented here. For this purpose, a Calvet heat-conducting microcalorimeter was developed and connected to a titration unit built for this experiment to record titration thermograms. The microcalorimeter was electrically calibrated to establish its sensitivity and reproducibility, obtaining K = 13.56 ± 0.21 W V-1. Additionally, the equipment was tested using the heat of neutralisation for the tris-hydroxymethyl-aminomethane-HCl (THAM-HCl) system, obtaining ΔH = -30.92 ± 0.03 kJ mol-1. The unit was assembled to obtain titration heats and the corresponding thermodynamic variables (ΔH, ΔG, ΔS, and Ke) with a system of phenolic derivatives-activated carbon (synthesised from potato peel).

  14. Design, construction, and calibration of an isothermal titration calorimeter and its application in the study of the adsorption of phenolic compounds.

    PubMed

    Moreno-Piraján, Juan Carlos; Giraldo, Liliana

    2012-01-01

    An isothermal calorimetric titration was designed and built, and some of the results obtained are presented here. For this purpose, a Calvet heat-conducting microcalorimeter was developed and connected to a titration unit built for this experiment to record titration thermograms. The microcalorimeter was electrically calibrated to establish its sensitivity and reproducibility, obtaining K = 13.56 ± 0.21 W V(-1). Additionally, the equipment was tested using the heat of neutralisation for the tris-hydroxymethyl-aminomethane-HCl (THAM-HCl) system, obtaining ΔH = -30.92 ± 0.03 kJ mol(-1). The unit was assembled to obtain titration heats and the corresponding thermodynamic variables (ΔH, ΔG, ΔS, and K(e)) with a system of phenolic derivatives-activated carbon (synthesised from potato peel).

  15. Application of isothermal titration calorimetry for characterizing thermodynamic parameters of biomolecular interactions: peptide self-assembly and protein adsorption case studies.

    PubMed

    Kabiri, Maryam; Unsworth, Larry D

    2014-10-13

    The complex nature of macromolecular interactions usually makes it very hard to identify the molecular-level mechanisms that ultimately dictate the result of these interactions. This is especially evident in the case of biological systems, where the complex interaction of molecules in various situations may be responsible for driving biomolecular interactions themselves but also has a broader effect at the cell and/or tissue level. This review will endeavor to further the understanding of biomolecular interactions utilizing the isothermal titration calorimetry (ITC) technique for thermodynamic characterization of two extremely important biomaterial systems, viz., peptide self-assembly and nonfouling polymer-modified surfaces. The advantages and shortcomings of this technique will be presented along with a thorough review of the recent application of ITC to these two areas. Furthermore, the controversies associated with the enthalpy-entropy compensation effect as well as thermodynamic equilibrium state for such interactions will be discussed.

  16. Sulfate adsorption on goethite

    SciTech Connect

    Rietra, R.P.J.J.; Hiemstra, T.; Riemsdijk, W.H. van

    1999-10-15

    Recent spectroscopic work has suggested that only one surface species of sulfate is dominant on hematite. Sulfate is therefore a very suitable anion to test and develop adsorption models for variable charge minerals. The authors have studied sulfate adsorption on goethite covering a large range of sulfate concentrations, surface coverages, pH values, and electrolyte concentrations. Four different techniques were used to cover the entire range of conditions. For characterization at low sulfate concentrations, below the detection limit of sulfate with ICP-AES, the authors used proton-sulfate titrations at constant pH. Adsorption isotherms were studied for the intermediate sulfate concentration range. Acid-base titrations in sodium sulfate and electromobility were used for high sulfate concentrations. All the data can be modeled with one adsorbed species if it is assumed that the charge of adsorbed sulfate is spatially distributed in the interface. The charge distribution of sulfate follows directly from modeling the proton-sulfate adsorption stoichoimemtry sine this stoichiometry is independent of the intrinsic affinity constant of sulfate. The charge distribution can be related to the structure of the surface complex by use of the Pauling bond valence concept and is in accordance with the microscopic structure found by spectroscopy. The intrinsic affinity constant follows from the other measurements. Modeling of the proton-ion stoichoimetry with the commonly used 2-pK models, where adsorbed ions are treated as point charges, is possible only if at least two surface species for sulfate are used.

  17. Amination of activated carbon for enhancing phenol adsorption: Effect of nitrogen-containing functional groups

    NASA Astrophysics Data System (ADS)

    Yang, Guo; Chen, Honglin; Qin, Hangdao; Feng, Yujun

    2014-02-01

    To study the contribution of different nitrogen-containing functional groups to enhancement of phenol adsorption, the aminated activated carbons (AC) were characterized by N2 adsorption/desorption, XPS, Boehm titration, and pH drift method and tested for adsorption behaviors of phenol. Adsorption isotherm fitting revealed that the Langmuir model was preferred for the aminated ACs. The adsorption capacity per unit surface area (qm/SSABET) was linearly correlated with the amount of pyridinic and pyrrolic N, which suggested that these two functional groups played a critical role in phenol adsorption. The enhancement of adsorption capacity was attributed to the strengthened π-π dispersion between phenol and basal plane of AC by pyridinic, pyrrolic N. The adsorption kinetics was found to follow the pseudo-second-order kinetic model, and intraparticle diffusion was one of the rate-controlling steps in the adsorption process.

  18. Quaternized dimethylaminoethyl methacrylate strong base anion exchange fibers for As(V) adsorption

    NASA Astrophysics Data System (ADS)

    Kavaklı, Cengiz; Akkaş Kavaklı, Pınar; Turan, Burcu Dila; Hamurcu, Aslı; Güven, Olgun

    2014-09-01

    N,N-Dimethylaminoethyl methacrylate (DMAEMA) grafted polyethylene/polypropylene (PE/PP) nonwoven fibers (DMAEMA-g-PE/PP) was prepared by radiation-induced graft polymerization. DMAEMA graft chains on nonwoven fibers were quaternized with dimethyl sulfate solution for the preparation of strong base anion exchange fibers (QDMAEMA-g-PE/PP). Fiber structures were characterized by FTIR, XPS and SEM techniques. The effect of solution pH, contact time, initial As(V) ion concentration and coexisting ions on the As(V) adsorption capacity of the QDMAEMA-g-PE/PP fibers were investigated by performing batch adsorption experiments. The adsorption of As(V) by QDMAEMA-g-PE/PP fibers was found to be independent on solution pH in the range 4.00-10.00. Kinetic experiments show that the As(V) adsorption rate was rapid and As(V) adsorption follows pseudo second-order kinetic model. As(V) adsorption equilibrium data were analyzed using Langmuir and Freundlich adsorption isotherm model equations. Langmuir and Freundlich adsorption isotherm models fitted the experimental data well. The maximum adsorption capacity (qmax) calculated from Langmuir isotherm was found to be 83.33 mg As(V)/g polymer at pH 7.00. The adsorbent was used for three cycles without significant loss of adsorption capacity. The adsorbed As(V) ions were desorbed effectively by a 0.1 M NaOH solution.

  19. Modeling trapping mechanism for PCB adsorption on activated carbon

    NASA Astrophysics Data System (ADS)

    Jensen, Bjørnar; Kvamme, Bjørn; Kuznetsova, Tatyana; Oterhals, A.˚ge

    2012-12-01

    The levels of polychlorinated dibenzo-p-dioxin, polychlorinated dibenzofuran (PCDD/F) and dioxin-like polychlorinated biphenyl (DL-PCB) in fishmeal and fish oil produced for use in feed for salmon is above present European legislation levels in some regions of the world and different decontamination approaches have been proposed [1]. One of these is adsorption on activated carbon. This approach appears to be efficient for adsorption of PCDD/F but less efficient for DL-PCB [2]. Activated carbon consists of slit pores with average sizes of 20 - 50 Ångstroms. One hypothesis [2] for the mechanism of trapping DL-PCB is reduced ability for intramolecular movements of the PCB molecules inside the slit pores. In order to investigate this hypothesis we have used quantum mechanics [3] to characterize two DL-PCB congeners, respectively congener 77 (3,3',4,4'-Tetrachlorobiphenyl) and congener 118 (2,3',4,4',5-Pentachlorobiphenyl) and Triolein (18:1) [4] as a major constituent of the solvent fish oil. A model for activated carbon was constructed using a crystal structure of graphite from the American Mineralogist Crystal Structure Database [5]. The crystal structure used was originally from Wyckoff [6]. A small program had to be written to generate the desired graphite structure as it contains no less than 31232 Carbon atoms. Partial atomic charges were estimated using QM with DFT/B3LYP/6-311+g** and SM6 [7].

  20. Mono-component versus binary isotherm models for Cu(II) and Pb(II) sorption from binary metal solution by the green alga Pithophora oedogonia.

    PubMed

    Kumar, Dhananjay; Singh, Alpana; Gaur, J P

    2008-11-01

    The sorption of Cu(II) and Pb(II) by Pithophora markedly decreased as the concentration of the secondary metal ion, Cu(II) or Pb(II), increased in the binary metal solution. However, the test alga showed a greater affinity to sorb Cu(II) than Pb(II) from the binary metal solution. Mono-component Freundlich, Langmuir, Redlich-Peterson and Sips isotherms successfully predicted the sorption of Cu(II) and Pb(II) from both single and binary metal solutions. None of the tested binary sorption isotherms could realistically predict Cu(II) and Pb(II) sorption capacity and affinity of the test alga for the binary metal solutions of varying composition, which mono-component isotherms could very well accomplish. Hence, mono-component isotherm modeling at different concentrations of the secondary metal ion seems to be a better option than binary isotherms for metal sorption from binary metal solution.

  1. Fitting two- and three-site binding models to isothermal titration calorimetric data

    PubMed Central

    Brautigam, Chad A.

    2014-01-01

    As isothermal titration calorimetry (ITC) gains popularity for the characterization of enthalpies and equilibrium association constants of simple 1:1 biomolecular interactions, its use for more complex systems is growing. The method is increasingly used to study interactions in which a single binding partner (molecule “A”) interacts with multiple copies of a second partner (“B”); thus examinations of ABB and ABBB interactions are not uncommon. The structure of ITC data (commonly formatted as isotherms) has a strong bearing on the ability of the researcher to extract the necessary parameters from them. Usually, only 10-30 injections are recorded in a single ITC experiment. Even if replicates are performed, the data must support the extraction of up to twelve parameters from an ABBB system conducted in triplicate. Further, the refinement of some of the parameters is largely driven by only a subset of the data. The ability of ITC data to guide the deterministic estimation of these parameters may therefore be questioned. This work assesses the ability of both empirical and simulated ITC data of ABB and ABBB systems to support the simultaneous estimation of the desired thermodynamic parameters. The results demonstrate that multiphasic isotherms tend to (but do not always) support the estimation of multiple parameters. On the other hand, uniphasic data obtained from multi-site binding systems are more problematic. In all cases, a thorough exploration of how precisely the estimated parameters are specified by the data is justified. PMID:25484338

  2. Adsorption kinetics of herbicide paraquat from aqueous solution onto activated bleaching earth.

    PubMed

    Tsai, W T; Lai, C W; Hsien, K J

    2004-05-01

    In the present study, the activated bleaching earth was used as adsorbent for the herbicide paraquat adsorption in a batch adsorber. The rate of adsorption has been investigated under the controlled process parameters like agitation speed, initial paraquat concentration, adsorbent dosage and temperature. A batch kinetic model, based on the assumption of a pseudo-second order mechanism, has been tested to predict the rate constant of adsorption, equilibrium adsorption capacity, time of half-adsorption, and equilibrium concentration by the fittings of the experimental data. The results of the kinetic studies show that the adsorption process can be well described with the pseudo-second order equation. Based on the isotherm data obtained from the fittings of the adsorption kinetics, Freundlich model appears to fit the adsorption better than Langmuir model. In addition, the effective diffusion coefficient has also been estimated based on the restrictive diffusion model.

  3. Adsorption of methylene blue onto bamboo-based activated carbon: kinetics and equilibrium studies.

    PubMed

    Hameed, B H; Din, A T M; Ahmad, A L

    2007-03-22

    Bamboo, an abundant and inexpensive natural resource in Malaysia was used to prepare activated carbon by physiochemical activation with potassium hydroxide (KOH) and carbon dioxide (CO(2)) as the activating agents at 850 degrees C for 2h. The adsorption equilibrium and kinetics of methylene blue dye on such carbon were then examined at 30 degrees C. Adsorption isotherm of the methylene blue (MB) on the activated carbon was determined and correlated with common isotherm equations. The equilibrium data for methylene blue adsorption well fitted to the Langmuir equation, with maximum monolayer adsorption capacity of 454.2mg/g. Two simplified kinetic models including pseudo-first-order and pseudo-second-order equation were selected to follow the adsorption processes. The adsorption of methylene blue could be best described by the pseudo-second-order equation. The kinetic parameters of this best-fit model were calculated and discussed.

  4. Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

    SciTech Connect

    Martin, RL; Shahrak, MN; Swisher, JA; Simon, CM; Sculley, JP; Zhou, HC; Smit, B; Haranczyk, M

    2013-10-03

    Porous polymer networks (PPNs) are a class of porous materials of particular interest in a variety of energy-related applications because of their stability, high surface areas, and gas uptake capacities. Computationally derived structures for five recently synthesized PPN frameworks, PPN-2, -3, -4, -5, and -6, were generated for various topologies, optimized using semiempirical electronic structure methods, and evaluated using classical grand canonical Monte Carlo simulations. We show that a key factor in modeling the methane uptake performance of these materials is whether, and how, these material frameworks interpenetrate and demonstrate a computational approach for predicting the presence, degree, and nature of interpenetration in PPNs that enables the reproduction of experimental adsorption data.

  5. Adsorption of ethanol onto activated carbon: Modeling and consequent interpretations based on statistical physics treatment

    NASA Astrophysics Data System (ADS)

    Bouzid, Mohamed; Sellaoui, Lotfi; Khalfaoui, Mohamed; Belmabrouk, Hafedh; Lamine, Abdelmottaleb Ben

    2016-02-01

    In this work, we studied the adsorption of ethanol on three types of activated carbon, namely parent Maxsorb III and two chemically modified activated carbons (H2-Maxsorb III and KOH-H2-Maxsorb III). This investigation has been conducted on the basis of the grand canonical formalism in statistical physics and on simplified assumptions. This led to three parameter equations describing the adsorption of ethanol onto the three types of activated carbon. There was a good correlation between experimental data and results obtained by the new proposed equation. The parameters characterizing the adsorption isotherm were the number of adsorbed molecules (s) per site n, the density of the receptor sites per unit mass of the adsorbent Nm, and the energetic parameter p1/2. They were estimated for the studied systems by a non linear least square regression. The results show that the ethanol molecules were adsorbed in perpendicular (or non parallel) position to the adsorbent surface. The magnitude of the calculated adsorption energies reveals that ethanol is physisorbed onto activated carbon. Both van der Waals and hydrogen interactions were involved in the adsorption process. The calculated values of the specific surface AS, proved that the three types of activated carbon have a highly microporous surface.

  6. Adsorption of cadmium from aqueous solutions by perlite.

    PubMed

    Mathialagan, T; Viraraghavan, T

    2002-10-14

    The present study examined the use of perlite for the removal of cadmium from aqueous solutions. The effects of pH and contact time on the adsorption process were examined. The optimum pH for adsorption was found to be 6.0. Residual cadmium concentration reached equilibrium in 6h and the rate of cadmium adsorption by perlite was rapid in the first hour of the reaction time. Ho's pseudo-second-order model best described the kinetics of the reaction. Batch adsorption experiments conducted at room temperature (22+/-1 degrees C) showed that the adsorption pattern followed the Freundlich isotherm model. The maximum removal of cadmium obtained from batch studies was 55%. Thomas model was used to describe the adsorption data from column studies. The results generally showed that perlite could be considered as a potential adsorbent for cadmium removal from aqueous solutions.

  7. Adsorption characteristics of Cu(II) and Pb(II) onto expanded perlite from aqueous solution.

    PubMed

    Sari, Ahmet; Tuzen, Mustafa; Citak, Demirhan; Soylak, Mustafa

    2007-09-01

    The adsorption characteristics of Cu(II) and Pb(II) onto expanded perlite (EP) from aqueous solution were investigated with respect to the changes in pH of solution, adsorbent dosage, contact time and temperature of solution. For the adsorption of both metal ions, the Langmuir isotherm model fitted to equilibrium data better than the Freundlich isotherm model. Using the Langmuir model equation, the monolayer adsorption capacity of EP was found to be 8.62 and 13.39 mg/g for Cu(II) and Pb(II) ions, respectively. Dubinin-Radushkevich (D-R) isotherm model was also applied to the equilibrium data and the mean free energies of adsorption were found as 10.82 kJ/mol for Cu(II) and 9.12 kJ/mol for Pb(II) indicating that the adsorption of both metal ions onto EP was taken place by chemical ion-exchange. Thermodynamic functions, the change of free energy (DeltaG degrees ), enthalpy (DeltaH degrees ) and entropy (DeltaS degrees ) of adsorption were also calculated for each metal ions. These parameters showed that the adsorption of Cu(II) and Pb(II) ions onto EP was feasible, spontaneous and exothermic at 20-50 degrees C. Experimental data were also evaluated in terms of kinetic characteristics of adsorption and it was found that adsorption process for both metal ions followed well pseudo-second-order kinetics.

  8. Preparation and properties of ion-imprinted hollow particles for the selective adsorption of silver ions.

    PubMed

    Hou, Hongbin; Yu, Demei; Hu, Guohe

    2015-02-01

    Four kinds of silver ion-imprinted particles (Ag-IIPs) with different morphologies were prepared by the surface ion-imprinting technology (SIIT) and were used for the selective removal and concentration of silver ions from wastewater. The favorable adsorptivity and selectivity of Ag-IIPs for Ag(+) were confirmed by a series of adsorption experiments at a suitable pH value. The adsorption mechanism was elucidated by analyzing the adsorption isotherms, adsorption thermodynamics, and adsorption kinetics systematically. The Ag(+) adsorption onto the Ag-IIPs was well-described by the Langmuir isotherm model, and it was likely to be a monolayer chemical adsorption. This conclusion was also confirmed by the thermodynamic parameters. Moreover, the adsorption kinetics indicated that the adsorption rate would be controlled jointly by the intraparticle diffusion and the inner surface adsorption process, and the latter process was generally associated with the formation and breaking of chemical bonds. Finally, the effects of different morphologies of the Ag-IIPs for Ag(+) adsorption were also investigated. In aqueous solution, the adsorptivity of the Ag(+) ion-imprinting single-hole hollow particles (Ag-IISHPs) for Ag(+) was highest (80.5 mg g(-1)) because of a specific morphology that features a single hole in the shell. In an oil-water mixture, Ag(+) in the water phase could be adsorbed efficiently by the Ag(+) ion-imprinting Janus hollow particles (Ag-IIJHPs), with emulsifiability originating from the Janus structure.

  9. Novel sandwich structure adsorptive membranes for removal of 4-nitrotoluene from water.

    PubMed

    Guo, Yuexin; Jia, Zhiqian

    2016-11-01

    Novel sandwich PES-SPES/PS-PDVB/PTFE adsorptive membranes were prepared by a filtration/immersion precipitation method and employed for the removal of 4-nitrotoluene from water. The static adsorption thermodynamics, kinetics, dynamic adsorption/desorption and membrane reusability were investigated. The results showed that the Freundlich model describes the adsorption isotherm satisfactorily. With increased PS-PDVB content, the maximum static adsorption capacity, partition coefficient, apparent adsorption rate constant, and dynamic adsorption capacity all significantly increased. The sandwich membranes showed much higher removal efficiency and adsorption capacity than those of mixed matrix membranes. With respect to dynamics adsorption/desorption, the sandwich membranes exhibited excellent reusability, with a removal efficiency greater than 95% even after five recycles. PMID:27322899

  10. Studies of gas adsorption in flexible Metal-Organic frameworks

    NASA Astrophysics Data System (ADS)

    Sircar, Sarmishtha

    Flexible Metal-Organic frameworks that exhibit a gate-opening (GO) adsorption mechanism have potential for gas separations and gas storage. The GO phenomenon occurs when molecular gates in the structure expand/contract in response to the activation/de-activation of a system variable e.g. temperature, pressure or gas. Sharp discontinuities in the isotherm leading to S-shapes and large adsorption-desorption hysteresis are typical of this phenomenon. This study investigates the kinetics and thermodynamics of the GO behavior by combining adsorption measurements and analytical modeling of adsorption kinetics and capacity as a function of adsorbate, GO pressure, and temperature. Basic understanding of GO mechanism will help harness GO-MOF's as adsorbents for gas separations and storage. Experiments were performed on two precharacterized MOFs with verified GO behavior. These are (1) Zn2(bpdc)2(bpee), which expands from a relative amorphous to crystalline structure and (2) Cu[(dhbc) 2(4,4f-bpy)]H2O, a mutually interdigitated 2-D structure (bpdc = biphenyldicarboxylate, bpee = 1,2]bipyridylethene; DMF = N,N-dimethyl formamide, dhbc= 2,5-dihydroxybenzoic acid, bpy=bipyridine). Both sub- and super-critical adsorption data were collected using three adsorption units: a standard low-pressure volumetric adsorption unit, a commercial high-pressure gravimetric analyzer and a custom-built high-pressure differential volumetric unit. Collected laboratory data were combined with published adsorption rate and isotherm data for analysis to broaden the range of data collection. The accuracy of the high-pressure differential unit was improved by over 300-fold by changing analytical methods of processing data to establish a reliable null correction. A pronounced effect of the allowed experimental time was found at cryogenic temperatures on (1). Tightening the stability criteria used by the adsorption equipment to determine equilibration increased the experimental time from the order of

  11. A mean field model of the decrease of the specific surface area of dry snow during isothermal metamorphism

    NASA Astrophysics Data System (ADS)

    Legagneux, LoïC.; Domine, Florent

    2005-12-01

    The surface area of snow that is accessible to gases is an essential parameter for quantifying the exchange of trace gases between the snowpack and the atmosphere and is called the specific surface area (SSA). Snow SSA decreases during metamorphism, but this is not described in current snow models owing to the complexity of the physics and geometry of snow. In this paper, we test whether it is possible to model snow SSA changes during isothermal metamorphism without accounting for all the complexity of the three-dimensional (3-D) structure of real snow. We have developed a mean field model of snow metamorphism under isothermal conditions, grounded in the theoretical framework of transient Ostwald ripening and representing snow as a distribution of spherical particles. Analytical expressions of the growth rates of these spheres are obtained, and the evolution of two measurable parameters that characterize snow geometry, the SSA and the distribution of radii of curvature (DRC), are simulated and compared to experimental data obtained by X-ray tomography. The qualitative effects of temperature, snow density, and the condensation coefficient on the rate of SSA decrease are examined. The model predicts very well the rate of evolution of the particle size distribution, which validates our physical description of isothermal metamorphism. In particular, we find that vapor phase diffusion is rate limiting. However, the calculation of the SSA from the DRC appears delicate and evidences too crude approximations in our description of the 3-D geometry of snow. Finally, it is stressed that the initial DRC can greatly influence the rate of SSA decrease, while experimental measurements of the rate of SSA decrease suggest that all snow types evolve in a similar way. It is thus proposed that most natural fresh snows have similar DRCs.

  12. Adsorption of proteins at the aqueous solution/alkane interface: Co-adsorption of protein and alkane.

    PubMed

    Miller, R; Aksenenko, E V; Zinkovych, I I; Fainerman, V B

    2015-08-01

    The equations of state, adsorption isotherms and functions of the distribution of protein molecules in liquid interfacial layers with respect to molar area and the equations for their viscoelastic behavior are presented. This theory was used to determine the adsorption characteristics of β-casein and β-lactoglobulin at water/oil interfaces. The experimental results are shown to be describable quite adequately by the proposed theory with consistent model parameters. The data analysis demonstrated that the β-casein molecule adsorbed at equilibrium conditions is more unfolded as compared with dynamic conditions, and this fact causes the significant increase of the adsorption equilibrium constant. The theory assumes the adsorption of protein molecules from the aqueous solution and a competitive adsorption of alkane molecules from the alkane phase. The comparison of the experimental equilibrium interfacial tension isotherms for β-lactoglobulin at the solution/hexane interface with data calculated using the proposed theoretical model demonstrates that the assumption of a competitive adsorption is essential, and the influence of the hexane molecules on the shape of the adsorption isotherm does in fact exist.

  13. Adsorption of 2,4-Dichlorophenoxyacetic Acid from an Aqueous Solution on Fly Ash.

    PubMed

    Kuśmierek, Krzysztof; Świątkowski, Andrzej

    2016-03-01

    The adsorption of 2,4-dichlorophenoxyacetic acid (2,4-D) on fly ash was studied. The effects of adsorbent dose, contact time, pH, ionic strength, and temperature on the adsorption were investigated. Adsorption kinetic data were analyzed using pseudo-first and pseudo-second order models, and results showed that adsorption kinetics were better represented by the pseudo-second order model. Adsorption isotherms of 2,4-D on fly ash were analyzed using the Freundlich and Langmuir models. Thermodynamic parameters (ΔG°, ΔH°, and ΔS°) indicated that the adsorption process was spontaneous and endothermic. The negative values of ΔG° and the positive value of ΔH° indicate the spontaneous nature of 2,4-D adsorption on fly ash, and that the adsorption process was endothermic. Results showed that fly ash is an efficient, low-cost adsorbent for removal of 2,4-D from water.

  14. Cd adsorption onto Anoxybacillus flavithermus: Surface complexation modeling and spectroscopic investigations

    SciTech Connect

    Burnett, Peta-Gaye; Daughney, Christopher J.; Peak, Derek

    2008-06-09

    Several recent studies have applied surface complexation theory to model metal adsorption behaviour onto mesophilic bacteria. However, no investigations have used this approach to characterise metal adsorption by thermophilic bacteria. In this study, we perform batch adsorption experiments to quantify cadmium adsorption onto the thermophile Anoxybacillus flavithermus. Surface complexation models (incorporating the Donnan electrostatic model) are developed to determine stability constants corresponding to specific adsorption reactions. Adsorption reactions and stoichiometries are constrained using spectroscopic techniques (XANES, EXAFS, and ATR-FTIR). The results indicate that the Cd adsorption behaviour of A. flavithermus is similar to that of other mesophilic bacteria. At high bacteria-to-Cd ratios, Cd adsorption occurs by formation of a 1:1 complex with deprotonated cell wall carboxyl functional groups. At lower bacteria-to-Cd ratios, a second adsorption mechanism occurs at pH > 7, which may correspond to the formation of a Cd-phosphoryl, CdOH-carboxyl, or CdOH-phosphoryl surface complex. X-ray absorption spectroscopic investigations confirm the formation of the 1:1 Cd-carboxyl surface complex, but due to the bacteria-to-Cd ratio used in these experiments, other complexation mechanism(s) could not be unequivocally resolved by the spectroscopic data.

  15. Application of surface complexation models to anion adsorption by natural materials.

    PubMed

    Goldberg, Sabine

    2014-10-01

    Various chemical models of ion adsorption are presented and discussed. Chemical models, such as surface complexation models, provide a molecular description of anion adsorption reactions using an equilibrium approach. Two such models, the constant capacitance model and the triple layer model, are described in the present study. Characteristics common to all the surface complexation models are equilibrium constant expressions, mass and charge balances, and surface activity coefficient electrostatic potential terms. Methods for determining parameter values for surface site density, capacitances, and surface complexation constants also are discussed. Spectroscopic experimental methods of establishing ion adsorption mechanisms include vibrational spectroscopy, nuclear magnetic resonance spectroscopy, electron spin resonance spectroscopy, X-ray absorption spectroscopy, and X-ray reflectivity. Experimental determinations of point of zero charge shifts and ionic strength dependence of adsorption results and molecular modeling calculations also can be used to deduce adsorption mechanisms. Applications of the surface complexation models to heterogeneous natural materials, such as soils, using the component additivity and the generalized composite approaches are described. Emphasis is on the generalized composite approach for predicting anion adsorption by soils. Continuing research is needed to develop consistent and realistic protocols for describing ion adsorption reactions on soil minerals and soils. The availability of standardized model parameter databases for use in chemical speciation-transport models is critical. PMID:24619924

  16. Ethane adsorption on aggregates of dahlia-like nanohorns: experiments and computer simulations.

    PubMed

    Russell, Brice A; Migone, Aldo D; Petucci, Justin; Mercedes Calbi, M; Yudasaka, Masako; Iijima, Sumio

    2016-06-01

    This is a report on a study of the adsorption characteristics of ethane on aggregates of unopened dahlia-like carbon nanohorns. This sorbent presents two main groups of adsorption sites: the outside surface of individual nanohorns and deep, interstitial spaces between neighbouring nanohorns towards the interior of the aggregates. We have explored the equilibrium properties of the adsorbed ethane films by determining the adsorption isotherms and isosteric heat of adsorption. Computer simulations performed on different model structures indicate that the majority of ethane adsorption occurs on the outer region of the aggregates, near the ends of the nanohorns. We have also measured the kinetics of adsorption of ethane on this sorbent. The measurements and simulations were conducted along several isotherms spanning the range between 120 K and 220 K. PMID:27218414

  17. 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…

  18. [Adsorption of Cr (VI) on magnetic graphene from aqueous solution].

    PubMed

    Liu, Wei; Yang, Qi; Li, Bo; Chen, Hai; Nie, Lan-Yu

    2015-02-01

    Chemical deposition method was applied to prepare magnetic graphene composites using graphite oxide and ferric salt (FeCl2 - 4H2O and FeCl3 x 6H2O) as starting materials. The static experiments were performed to study kinetics, thermodynamic, adsorption isotherm and effects of various parameters, such as pH, temperature and time on Cr(VI) adsorption. The results showed that adsorption kinetics followed the pseudo-second-order model. Compared with Freundlich isotherm, Langmuir isotherm could better describe the adsorption process. The parameters of thermodynamics were ΔHθ = 33.89 kJ x mol(-1), ΔSθ = 120.15 J x (mol x K)(-1), ΔGθ = -2.51 kJ x mol(-1) (303 K), it demonstrated that the adsorption was a spontaneously endothermic process. It also indicated that the optimal pH was 2. Higher temperature and extension of time were in favor of adsorption. When used repeatedly for three times, the adsorption capacity decreased from 3.9 mg x g(-1) to 2.1 mg x g(-1) with an initial concentration of 5 mg x L(-1). By using a permanent magnet, the recycling process of adsorbent was easy to be operated and adsorbent could be regenerated by sodium hydrate solution. Hence, the composites is a promising adsorbent for efficient removal of Cr(VI) from wastewater. PMID:26031080

  19. Biosorptive uptake of Fe(2+), Cu(2+) and As(5+) by activated biochar derived from Colocasia esculenta: Isotherm, kinetics, thermodynamics, and cost estimation.

    PubMed

    Banerjee, Soumya; Mukherjee, Shraboni; LaminKa-Ot, Augustine; Joshi, S R; Mandal, Tamal; Halder, Gopinath

    2016-09-01

    The adsorptive capability of superheated steam activated biochar (SSAB) produced from Colocasia esculenta was investigated for removal of Cu(2+), Fe(2+) and As(5+) from simulated coal mine wastewater. SSAB was characterized by scanning electron microscopy, Fourier transform infrared spectroscopy and Brunauer-Emmett-Teller analyser. Adsorption isotherm indicated monolayer adsorption which fitted best in Langmuir isotherm model. Thermodynamic study suggested the removal process to be exothermic, feasible and spontaneous in nature. Adsorption of Fe(2+), Cu(2+) and As(5+) on to SSAB was found to be governed by pseudo-second order kinetic model. Efficacy of SSAB in terms of metal desorption, regeneration and reusability for multiple cycles was studied. Regeneration of metal desorbed SSAB with 1 N sodium hydroxide maintained its effectiveness towards multiple metal adsorption cycles. Cost estimation of SSAB production substantiated its cost effectiveness as compared to commercially available activated carbon. Hence, SSAB could be a promising adsorbent for metal ions removal from aqueous solution.

  20. Interaction of cement model systems with superplasticizers investigated by atomic force microscopy, zeta potential, and adsorption measurements.

    PubMed

    Ferrari, Lucia; Kaufmann, Josef; Winnefeld, Frank; Plank, Johann

    2010-07-01

    Polyelectrolyte-based dispersants are commonly used in a wide range of industrial applications to provide specific workability to colloidal suspensions. Their working mechanism is based on adsorption onto the surfaces of the suspended particles. The adsorbed polymer layer can exercise an electrostatic and/or a steric effect which is responsible for achieving dispersion. This study is focused on the dispersion forces induced by polycarboxylate ether-based superplasticizers (PCEs) commonly used in concrete. They are investigated by atomic force microscopy (AFM) applying standard silicon nitride tips exposed to solutions with different ionic compositions in a wet cell. Adsorption isotherms and zeta potential analysis were performed to characterize polymer displacement in the AFM system on nonreactive model substrates (quartz, mica, calcite, and magnesium oxide) in order to avoid the complexity of cement hydration products. The results show that PCE is strongly adsorbed by positively charged materials. This fact reveals that, being silicon nitride naturally positively charged, in most cases the superplasticizer adsorbs preferably on the silicon nitride tip than on the AFM substrate. However, the force-distance curves displayed repulsive interactions between tip and substrates even when polymer was poorly adsorbed on both. These observations allow us to conclude that the dispersion due to PCE strongly depends on the particle charge. It differs between colloids adsorbing and not adsorbing PCE, and leads to different forces acting between the particles.

  1. Insights into tetracycline adsorption onto kaolinite and montmorillonite: experiments and modeling.

    PubMed

    Zhao, Yanping; Gu, Xueyuan; Li, Shiyin; Han, Ruiming; Wang, Guoxiang

    2015-11-01

    Adsorption of tetracycline (TC) on kaolinite and montmorillonite was investigated using batch adsorption experiments with different pH, ionic strength, and surface coverage. As a result, pH and ionic strength-dependent adsorption of TC was observed for the two clay minerals. The adsorption of TC decreased with the increase of pH and ionic strength, and high initial TC concentration had high adsorption. In addition, a triple-layer model was used to predict the adsorption and surface speciation of TC on the two minerals. As a result, four complex species on kaolinite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), ≡SOH(0)∙H2TC(±), and ≡SOH(0)∙HTC(-)) and three species on montmorillonite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), and ≡SOH(0)∙HTC(-)) were structurally constrained by spectroscopy, and these species were also successfully fitted to the adsorption edges of TC. Three functional groups of TC were involved in these adsorption reactions, including the positively charged dimethylamino group, the C=O amide I group, and the C=O group at the C ring. Combining adsorption experiments and model in this study, the adsorption of TC on kaolinite and montmorillonite was mainly attributed to cation exchange on the surface sites (≡X(-)) compared to surface complexation on the edge sites (≡SOH) at natural soil pH condition. Moreover, the surface adsorption species, the corresponding adsorption modes, and the binding constants for the surface reactions were also estimated.

  2. Insights into tetracycline adsorption onto kaolinite and montmorillonite: experiments and modeling.

    PubMed

    Zhao, Yanping; Gu, Xueyuan; Li, Shiyin; Han, Ruiming; Wang, Guoxiang

    2015-11-01

    Adsorption of tetracycline (TC) on kaolinite and montmorillonite was investigated using batch adsorption experiments with different pH, ionic strength, and surface coverage. As a result, pH and ionic strength-dependent adsorption of TC was observed for the two clay minerals. The adsorption of TC decreased with the increase of pH and ionic strength, and high initial TC concentration had high adsorption. In addition, a triple-layer model was used to predict the adsorption and surface speciation of TC on the two minerals. As a result, four complex species on kaolinite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), ≡SOH(0)∙H2TC(±), and ≡SOH(0)∙HTC(-)) and three species on montmorillonite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), and ≡SOH(0)∙HTC(-)) were structurally constrained by spectroscopy, and these species were also successfully fitted to the adsorption edges of TC. Three functional groups of TC were involved in these adsorption reactions, including the positively charged dimethylamino group, the C=O amide I group, and the C=O group at the C ring. Combining adsorption experiments and model in this study, the adsorption of TC on kaolinite and montmorillonite was mainly attributed to cation exchange on the surface sites (≡X(-)) compared to surface complexation on the edge sites (≡SOH) at natural soil pH condition. Moreover, the surface adsorption species, the corresponding adsorption modes, and the binding constants for the surface reactions were also estimated. PMID:26122570

  3. Quantification of the effects of organic and carbonate buffers on arsenate and phosphate adsorption on a goethite-based granular porous adsorbent.

    PubMed

    Kanematsu, Masakazu; Young, Thomas M; Fukushi, Keisuke; Sverjensky, Dimitri A; Green, Peter G; Darby, Jeannie L

    2011-01-15

    Interest in the development of oxide-based materials for arsenate removal has led to a variety of experimental methods and conditions for determining arsenate adsorption isotherms, which hinders comparative evaluation of their adsorptive capacities. Here, we systematically investigate the effects of buffer (HEPES or carbonate), adsorbent dose, and solution pH on arsenate and phosphate adsorption isotherms for a previously well characterized goethite-based adsorbent (Bayoxide E33 (E33)). All adsorption isotherms obtained at different adsorbate/adsorbent concentrations were identical when 1 mM of HEPES (96 mg C/L) was used as a buffer. At low aqueous arsenate and phosphate concentration (∼1.3 μM), however, adsorption isotherms obtained using 10 mM of NaHCO(3) buffer, which is a reasonable carbonate concentration in groundwater, are significantly different from those obtained without buffer or with HEPES. The carbonate competitive effects were analyzed using the extended triple layer model (ETLM) with the adsorption equilibrium constant of carbonate calibrated using independent published carbonate adsorption data for pure goethite taking into consideration the different surface properties. The successful ETLM calculations of arsenate adsorption isotherms for E33 under various conditions allowed quantitative comparison of the arsenate adsorption capacity between E33 and other major adsorbents initially tested under varied experimental conditions in the literature.

  4. A computational study of electrolyte adsorption in a simple model for intercalated clays

    NASA Astrophysics Data System (ADS)

    Lomba, E.; Weis, J.-J.

    2010-03-01

    A pillared interlayered clay is represented by a two-dimensional quenched charged disordered medium, in which the pillar configuration is produced by the quench of a two-dimensional electrolyte and the subsequent removal of the anions (that act as a template). The cation charge is counterbalanced by a neutralizing background that is an ideal representation of the layer's negative charge in the experimental system. In this paper we investigate the adsorption of electrolyte particles in this charged disordered medium resorting both to the use of the replica Ornstein-Zernike equation in the hypernetted chain approximation and grand canonical Monte Carlo simulations. The theoretical approach qualitatively reproduces the simulated behavior of the adsorbed fluids. Theoretical estimates of the material porosities obtained for various types of pillar distributions are in good agreement with the simulation. We investigate the influence of the matrix on correlation functions and adsorption isotherms.

  5. Preparation of adsorbent with magnesium sulfate and straw pulp black liquor and its phenol adsorption properties

    NASA Astrophysics Data System (ADS)

    Guo, Lugang; Wang, Haizeng

    2009-09-01

    A magnesia adsorbent was prepared from straw pulp black liquor and magnesium sulfate for the first time, and its adsorption of phenol from aqueous solution was examined. The characteristics of the adsorbent were tested through chemical analysis, surface analysis, X-ray diffraction and FT-IR spectroscopy. The effects of various factors, such as dose, adsorption time and adsorption temperature, on phenol adsorption behavior were studied. The results show that the adsorption processes can be fitted to the isotherm Langmuir model very well. It was found that the adsorption process was strongly influenced by temperature and the optimal temperature for phenol removal was 40 °C. The optimum adsorption time was 10 min, and desorption would happen afterwards. Between the models of Langmuir and Freundlich, the adsorption process of phenol onto magnesia fitted the Langmuir equation better.

  6. On the use of the dual-process Langmuir model for correlating unary equilibria and predicting mixed-gas adsorption equilibria.

    PubMed

    Ritter, James A; Bhadra, Shubhra J; Ebner, Armin D

    2011-04-19

    A new model has been developed for predicting mixed-gas adsorption equilibria from multicomponent gas mixtures based on the dual-process Langmuir (DPL) formulation. It predicts ideal, nonideal, and azeotropic adsorbed solution behavior from a knowledge of only single-component adsorption isotherms and the assertion that each binary pair in the gas mixture correlates in either a perfect positive (PP) or perfect negative (PN) fashion on each of the two Langmuir sites. The strictly PP and strictly PN formulations thus provide a simple means for determining distinct and absolute bounds of the behavior of each binary pair, and the PP or PN behavior can be confirmed by comparing predictions to binary experimental adsorption equilibria or from intuitive knowledge of binary pairwise adsorbate-adsorbent interactions. The extension to ternary and higher-order systems is straightforward on the basis of the pairwise additivity of the binary adsorbent-adsorbate interactions and two rules that logically restrict the combinations of PP and PN behaviors between binary pairs in a multicomponent system. Many ideal and nonideal binary systems and two ternary systems were tested against the DPL model. Each binary adsorbate-adsorbent pair exhibited either PP or PN behavior but nothing in between. This binary information was used successfully to predict ternary adsorption equilibria based on binary pairwise additivity. Overall, predictions from the DPL model were comparable to or significantly better than those from other models in the literature, revealing that its correlative and predictive powers are universally applicable. Because it is loading-explicit, simple to use, and also accurate, the DPL model may be one of the best equilibrium models to use in gas-phase adsorption process simulation.

  7. The adsorption of copper in a packed-bed of chitosan beads: modeling, multiple adsorption and regeneration.

    PubMed

    Osifo, Peter O; Neomagus, Hein W J P; Everson, Raymond C; Webster, Athena; vd Gun, Marius A

    2009-08-15

    In this study, exoskeletons of Cape rock lobsters were used as raw material in the preparation of chitin that was successively deacetylated to chitosan flakes. The chitosan flakes were modified into chitosan beads and the beads were cross-linked with glutaraldehyde in order to study copper adsorption and regeneration in a packed-bed column. Five consecutive adsorption and desorption cycles were carried out and a chitosan mass loss of 25% was observed, after the last cycle. Despite the loss of chitosan material, an improved efficiency in the second and third cycles was observed with the adsorbent utilizing 97 and 74% of its adsorbent capacity in the second and third cycles, respectively. The fourth and fifth cycles, however, showed a decreased efficiency, and breakage of the beads was observed after the fifth cycle. In the desorption experiments, 91-99% of the adsorbed copper was regenerated in the first three cycles. It was also observed that the copper can be regenerated at a concentration of about a thousand fold the initial concentration. The first cycle of adsorption could be accurately described with a shrinking core particle model combined with a plug flow column model. The input parameters for this model were determined by batch characterization methods, with as only fitting parameter, the effective diffusion coefficient of copper in the bead.

  8. The adsorption of copper in a packed-bed of chitosan beads: modeling, multiple adsorption and regeneration.

    PubMed

    Osifo, Peter O; Neomagus, Hein W J P; Everson, Raymond C; Webster, Athena; vd Gun, Marius A

    2009-08-15

    In this study, exoskeletons of Cape rock lobsters were used as raw material in the preparation of chitin that was successively deacetylated to chitosan flakes. The chitosan flakes were modified into chitosan beads and the beads were cross-linked with glutaraldehyde in order to study copper adsorption and regeneration in a packed-bed column. Five consecutive adsorption and desorption cycles were carried out and a chitosan mass loss of 25% was observed, after the last cycle. Despite the loss of chitosan material, an improved efficiency in the second and third cycles was observed with the adsorbent utilizing 97 and 74% of its adsorbent capacity in the second and third cycles, respectively. The fourth and fifth cycles, however, showed a decreased efficiency, and breakage of the beads was observed after the fifth cycle. In the desorption experiments, 91-99% of the adsorbed copper was regenerated in the first three cycles. It was also observed that the copper can be regenerated at a concentration of about a thousand fold the initial concentration. The first cycle of adsorption could be accurately described with a shrinking core particle model combined with a plug flow column model. The input parameters for this model were determined by batch characterization methods, with as only fitting parameter, the effective diffusion coefficient of copper in the bead. PMID:19321260

  9. Moisture sorption isotherms and thermodynamic properties of mexican mennonite-style cheese.

    PubMed

    Martinez-Monteagudo, Sergio I; Salais-Fierro, Fabiola

    2014-10-01

    Moisture adsorption isotherms of fresh and ripened Mexican Mennonite-style cheese were investigated using the static gravimetric method at 4, 8, and 12 °C in a water activity range (aw) of 0.08-0.96. These isotherms were modeled using GAB, BET, Oswin and Halsey equations through weighed non-linear regression. All isotherms were sigmoid in shape, showing a type II BET isotherm, and the data were best described by GAB model. GAB model coefficients revealed that water adsorption by cheese matrix is a multilayer process characterized by molecules that are strongly bound in the monolayer and molecules that are slightly structured in a multilayer. Using the GAB model, it was possible to estimate thermodynamic functions (net isosteric heat, differential entropy, integral enthalpy and entropy, and enthalpy-entropy compensation) as function of moisture content. For both samples, the isosteric heat and differential entropy decreased with moisture content in exponential fashion. The integral enthalpy gradually decreased with increasing moisture content after reached a maximum value, while the integral entropy decreased with increasing moisture content after reached a minimum value. A linear compensation was found between integral enthalpy and entropy suggesting enthalpy controlled adsorption. Determination of moisture content and aw relationship yields to important information of controlling the ripening, drying and storage operations as well as understanding of the water state within a cheese matrix. PMID:25328178

  10. Moisture sorption isotherms and thermodynamic properties of mexican mennonite-style cheese.

    PubMed

    Martinez-Monteagudo, Sergio I; Salais-Fierro, Fabiola

    2014-10-01

    Moisture adsorption isotherms of fresh and ripened Mexican Mennonite-style cheese were investigated using the static gravimetric method at 4, 8, and 12 °C in a water activity range (aw) of 0.08-0.96. These isotherms were modeled using GAB, BET, Oswin and Halsey equations through weighed non-linear regression. All isotherms were sigmoid in shape, showing a type II BET isotherm, and the data were best described by GAB model. GAB model coefficients revealed that water adsorption by cheese matrix is a multilayer process characterized by molecules that are strongly bound in the monolayer and molecules that are slightly structured in a multilayer. Using the GAB model, it was possible to estimate thermodynamic functions (net isosteric heat, differential entropy, integral enthalpy and entropy, and enthalpy-entropy compensation) as function of moisture content. For both samples, the isosteric heat and differential entropy decreased with moisture content in exponential fashion. The integral enthalpy gradually decreased with increasing moisture content after reached a maximum value, while the integral entropy decreased with increasing moisture content after reached a minimum value. A linear compensation was found between integral enthalpy and entropy suggesting enthalpy controlled adsorption. Determination of moisture content and aw relationship yields to important information of controlling the ripening, drying and storage operations as well as understanding of the water state within a cheese matrix.

  11. Adsorption of diethyl phthalate ester to clay minerals.

    PubMed

    Wu, Yanhua; Si, Youbin; Zhou, Dongmei; Gao, Juan

    2015-01-01

    Phthalate esters are a group of plasticizers, which have been widely detected in China's agricultural and industrial soils. In this study, batch adsorption experiments were conducted to investigate the environmental effects on the adsorption of diethyl phthalate ester (DEP) to clay minerals. The results showed that DEP adsorption isotherms were well fitted with the Freundlich model; the interlayer spacing of K(+) saturated montmorillonite (K-mont) was the most important adsorption area for DEP, and di-n-butyl ester (DnBP) was limited to intercalate into the interlayer of K-mont due to the bigger molecular size; there was no significant effect of pH and ionic strength on DEP adsorption to K-mont/Ca-mont, but to Na-mont clay. The adsorption to kaolinite was very limited. Data of X-ray diffraction and FTIR spectra further proved that DEP molecules could intercalate into K-/Ca-mont interlayer, and might interact with clay through H-bonding between carbonyl groups and clay adsorbed water. Coated humic acid on clay surface would enhance DEP adsorption at low concentration, but not at high concentration (eg. Ce>0.26 mM). The calculated adsorption enthalpy (ΔHobs) and adsorption isotherms at varied temperatures showed that DEP could be adsorbed easier as more adsorbed. This study implied that clay type, compound structure, exchangeable cation, soil organic matter and temperature played important roles in phthalate ester's transport in soil.

  12. Adsorption characteristics of methylene blue onto agricultural wastes lotus leaf in bath and column modes.

    PubMed

    Han, Xiuli; Wang, Wei; Ma, Xiaojian

    2011-01-01

    The adsorption potential of lotus leaf to remove methylene blue (MB) from aqueous solution was investigated in batch and fixed-bed column experiments. Langmuir, Freundlich, Temkin and Koble-Corrigan isotherm models were employed to discuss the adsorption behavior. The results of analysis indicated that the equilibrium data were perfectly represented by Temkin isotherm and the Langmuir saturation adsorption capacity of lotus leaf was found to be 239.6 mg g(-1) at 303 K. In fixed-bed column experiments, the effects of flow rate, influent concentration and bed height on the breakthrough characteristics of adsorption were discussed. The Thomas and the bed-depth/service time (BDST) models were applied to the column experimental data to determine the characteristic parameters of the column adsorption. The two models were found to be suitable to describe the dynamic behavior of MB adsorbed onto the lotus leaf powder column.

  13. Adsorption/electrosorption of catechol and resorcinol onto high area activated carbon cloth.

    PubMed

    Bayram, Edip; Hoda, Numan; Ayranci, Erol

    2009-09-15

    Removal of catechol and resorcinol from aqueous solutions by adsorption and electrosorption onto high area activated carbon cloth (ACC) was investigated. Kinetics of both adsorption and electrosorption were followed by in-situ UV-spectroscopic method and the data were treated according to pseudo-first-order, pseudo-second-order and intraparticle diffusion models. It was found that the adsorption and electrosorption of these compounds onto ACC follows pseudo-second-order model. pH changes during adsorption and electrosorption were followed and discussed with regard to the interaction between ACC and adsorbate molecules, utilizing the pH(pzc) value of ACC. An electrodesorption experiment was conducted to explore the possibility of regeneration of ACC. Adsorption isotherms were derived at 25 degrees C on the basis of batch analysis. The fits of experimental isotherm data to the well-known Freundlich, Langmuir and Tempkin models were examined. PMID:19345487

  14. Adsorption thermodynamics of Methylene Blue onto bentonite.

    PubMed

    Hong, Song; Wen, Cheng; He, Jing; Gan, Fuxing; Ho, Yuh-Shan

    2009-08-15

    The effect of temperature on the equilibrium adsorption of Methylene Blue dye from aqueous solution using bentonite was investigated. The equilibrium adsorption data were analyzed using three widely applied isotherms: Langmuir, Freundlich, and Redlich-Peterson. A non-linear method was used for comparing the best fit of the isotherms. Best fit was found to be Redlich-Peterson isotherm. Thermodynamic parameters, such as DeltaG degrees, DeltaH degrees, and DeltaS degrees were calculated using adsorption equilibrium constant obtained from the Langmuir isotherm. Results suggested that the Methylene Blue adsorption on bentonite was a spontaneous and endothermic process.

  15. Chemical modeling of boron adsorption by humic materials using the constant capacitance model

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The constant capacitance surface complexation model was used to describe B adsorption behavior on reference Aldrich humic acid, humic acids from various soil environments, and dissolved organic matter extracted from sewage effluents. The reactive surface functional groups on the humic materials wer...

  16. Phase-field modeling of isothermal quasi-incompressible multicomponent liquids

    NASA Astrophysics Data System (ADS)

    Tóth, Gyula I.

    2016-09-01

    In this paper general dynamic equations describing the time evolution of isothermal quasi-incompressible multicomponent liquids are derived in the framework of the classical Ginzburg-Landau theory of first order phase transformations. Based on the fundamental equations of continuum mechanics, a general convection-diffusion dynamics is set up first for compressible liquids. The constitutive relations for the diffusion fluxes and the capillary stress are determined in the framework of gradient theories. Next the general definition of incompressibility is given, which is taken into account in the derivation by using the Lagrange multiplier method. To validate the theory, the dynamic equations are solved numerically for the quaternary quasi-incompressible Cahn-Hilliard system. It is demonstrated that variable density (i) has no effect on equilibrium (in case of a suitably constructed free energy functional) and (ii) can influence nonequilibrium pattern formation significantly.

  17. Adsorption equilibrium of organic vapors on single-walled carbon nanotubes

    USGS Publications Warehouse

    Agnihotri, S.; Rood, M.J.; Rostam-Abadi, M.

    2005-01-01

    Gravimetric techniques were employed to determine the adsorption capacities of commercially available purified electric arc and HiPco single-walled carbon nanotubes (SWNTs) for organic compounds (toluene, methyl ethyl ketone (MEK), hexane and cyclohexane) at relative pressures, p/p0, ranging from 1 ?? 10-4 to 0.95 and at isothermal conditions of 25, 37 and 50 ??C. The isotherms displayed both type I and type II characteristics. Adsorption isotherm modeling showed that SWNTs are heterogeneous adsorbents, and the Freundlich equation best describes the interaction between organic molecules and SWNTs. The heats of adsorption were 1-4 times the heats of vaporization, which is typical for physical adsorption of organic vapors on porous carbons. ?? 2005 Elsevier Ltd. All rights reserved.

  18. Modeling adsorption and reactions of organic molecules at metal surfaces.

    PubMed

    Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-11-18

    CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic

  19. Modeling adsorption and reactions of organic molecules at metal surfaces.

    PubMed

    Liu, Wei; Tkatchenko, Alexandre; Scheffler, Matthias

    2014-11-18

    CONSPECTUS: The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdW(surf) method that accurately accounts for the collective electronic

  20. Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

    PubMed Central

    2014-01-01

    Conspectus The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdWsurf method that accurately accounts for the collective electronic

  1. Soft computing modelling of moisture sorption isotherms of milk-foxtail millet powder and determination of thermodynamic properties.

    PubMed

    Simha, H V Vikram; Pushpadass, Heartwin A; Franklin, Magdaline Eljeeva Emerald; Kumar, P Arun; Manimala, K

    2016-06-01

    Moisture sorption isotherms of spray-dried milk-foxtail millet powder were determined at 10, 25 and 40 °C. Sorption data was fitted using classical and soft-computing approaches. The isotherms were of type II, and equilibrium moisture content (EMC) was temperature dependent. The BET monolayer moisture content decreased from 3.30 to 2.67 % as temperature increased from 10 to 40 °C. Amongst the classical models, Ferro-Fontan gave the best fit of EMC-aw data. However, the Sugeno-type adaptive neuro-fuzzy inference system (ANFIS) with generalized bell-shaped membership function performed better than artificial neural network and classical models with RMSE as low as 0.0099. The isosteric heat of sorption decreased from 150.32 kJ mol(-1) at 1 % moisture content to 44.11 kJ mol(-1) at 15 % moisture. The enthalpy-entropy compensation theory was validated, and the isokinetic and harmonic mean temperatures were determined as 333.1 and 297.5 K, respectively. PMID:27478226

  2. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    SciTech Connect

    Park, Sang-Won; Leckie, J.O.; Siegel, M.D.

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption.

  3. Mechanisms and modeling of halogenated aliphatic contaminant adsorption by carbon nanotubes.

    PubMed

    Apul, Onur Guven; Zhou, Yang; Karanfil, Tanju

    2015-09-15

    This paper examines the adsorption of environmentally relevant halogenated aliphatic compounds using single-walled (SWCNT) and multi-walled carbon nanotubes (MWCNT), and the development of linear solvation-energy relationships (LSER) to examine those adsorption mechanisms. The poly-parameter LSER model was also compared to those previously generated for the adsorption of aromatic compounds by CNTs. The adsorption affinity of aliphatic compounds was greater on the SWCNT than MWCNT with similar oxygen contents. This was attributed to the pore-filling mechanism that was enhanced by higher micropore volume of the SWCNT bundles over the MWCNT bundles. LSER models showed that, at higher concentrations, B (the hydrogen bond accepting ability) was the most influential descriptor for both SWCNT and MWCNT. Other important descriptors were V followed by P, both of which exhibited a positive correlation with adsorption, indicating that their size and polarizability favors adsorption. The contribution of these descriptors to overall adsorption was 2-3 times less than the B. In comparison, V was the most important descriptor in the aromatic compound LSER models. This difference indicates that adsorbate hydrophobicity greatly affects the adsorption of aromatic compounds by CNTs, whereas, aliphatic compounds are affected by both the hydrophobic driving force and other interactions.

  4. A hybrid model of support vector regression with genetic algorithm for forecasting adsorption of malachite green onto multi-walled carbon nanotubes: central composite design optimization.

    PubMed

    Ghaedi, M; Dashtian, K; Ghaedi, A M; Dehghanian, N

    2016-05-11

    The aim of this work is the study of the predictive ability of a hybrid model of support vector regression with genetic algorithm optimization (GA-SVR) for the adsorption of malachite green (MG) onto multi-walled carbon nanotubes (MWCNTs). Various factors were investigated by central composite design and optimum conditions was set as: pH 8, 0.018 g MWCNTs, 8 mg L(-1) dye mixed with 50 mL solution thoroughly for 10 min. The Langmuir, Freundlich, Temkin and D-R isothermal models are applied to fitting the experimental data, and the data was well explained by the Langmuir model with a maximum adsorption capacity of 62.11-80.64 mg g(-1) in a short time at 25 °C. Kinetic studies at various adsorbent dosages and the initial MG concentration show that maximum MG removal was achieved within 10 min of the start of every experiment under most conditions. The adsorption obeys the pseudo-second-order rate equation in addition to the intraparticle diffusion model. The optimal parameters (C of 0.2509, σ(2) of 0.1288 and ε of 0.2018) for the SVR model were obtained based on the GA. For the testing data set, MSE values of 0.0034 and the coefficient of determination (R(2)) values of 0.9195 were achieved.

  5. A hybrid model of support vector regression with genetic algorithm for forecasting adsorption of malachite green onto multi-walled carbon nanotubes: central composite design optimization.

    PubMed

    Ghaedi, M; Dashtian, K; Ghaedi, A M; Dehghanian, N

    2016-05-11

    The aim of this work is the study of the predictive ability of a hybrid model of support vector regression with genetic algorithm optimization (GA-SVR) for the adsorption of malachite green (MG) onto multi-walled carbon nanotubes (MWCNTs). Various factors were investigated by central composite design and optimum conditions was set as: pH 8, 0.018 g MWCNTs, 8 mg L(-1) dye mixed with 50 mL solution thoroughly for 10 min. The Langmuir, Freundlich, Temkin and D-R isothermal models are applied to fitting the experimental data, and the data was well explained by the Langmuir model with a maximum adsorption capacity of 62.11-80.64 mg g(-1) in a short time at 25 °C. Kinetic studies at various adsorbent dosages and the initial MG concentration show that maximum MG removal was achieved within 10 min of the start of every experiment under most conditions. The adsorption obeys the pseudo-second-order rate equation in addition to the intraparticle diffusion model. The optimal parameters (C of 0.2509, σ(2) of 0.1288 and ε of 0.2018) for the SVR model were obtained based on the GA. For the testing data set, MSE values of 0.0034 and the coefficient of determination (R(2)) values of 0.9195 were achieved. PMID:27119755

  6. Measuring and modeling the competitive adsorption of CO{sub 2}, CH{sub 4}, and N{sub 2} on a dry coal

    SciTech Connect

    Ottiger, S.; Pini, R.; Storti, G.; Mazzotti, M.

    2008-09-15

    Data on the adsorption behavior of CO{sub 2}, CH{sub 4}, and N{sub 2} on coal are needed to develop enhanced coalbed methane (ECBM) recovery processes, a technology where the recovery of CH{sub 4} is enhanced by injection of a gas stream consisting of either pure CO{sub 2}, pure N{sub 2}, or a mixture of both. The pure, binary, and ternary adsorption of these gases on a dry coal from the Sulcis Coal Province in Italy has been measured at pressures up to 180 bar and temperatures of 45 and 70{sup o}C for the pure gases and of 45{sup o}C for the mixtures. The experiments were performed in a system consisting of a magnetic suspension balance using a gravimetric-chromatographic technique. The excess adsorption isotherms are successfully described using a lattice density functional theory model based on the Ono-Kondo equations exploiting information about the structure of the coal, the adsorbed gases, and the interaction between them. The results clearly show preferential adsorption of CO{sub 2} over CH{sub 4} and N{sub 2}, which therefore indicate that ECBM may be a viable option for the permanent storage of CO{sub 2}.

  7. Non-isothermal effects on SO2 absorption by water droplets. I - Model development. II - Results and discussion

    NASA Technical Reports Server (NTRS)

    Reda, M.; Carmichael, G. R.

    1982-01-01

    An analytic model of SO2 absorption in a falling water droplet is developed and a simulation of SO2 washout is performed. Nonisothermic effects on drop growth, droplet physical parameters, reaction rates, and multicomponent diffusion are treated in the model. The gas-liquid interface is assumed to be at equilibrium, and interfacial resistance is negligible. Raindrops are simulated as falling from a 2 km height through an atmospheric region containing SO2. The droplets decrease in size from evaporation and cooling, and their slightly basic pH aids SO2 absorption. The simulation indicates higher SO2 absorption at higher altitudes, and desorption may occur at ground level. Isothermal effects are concluded to be significant, and quantification of effects will depend on further modelling.

  8. Adsorption of methylene blue from aqueous solution on pyrolyzed petrified sediment.

    PubMed

    Aroguz, Ayse Z; Gulen, J; Evers, R H

    2008-04-01

    The adsorption kinetics of methylene blue on pyrolyzed petrified sediment (PPS) has been performed using a batch-adsorption technique. The effects of various experimental parameters, such as initial dye concentration, contact time, and temperature were investigated. The pseudo-first-order and pseudo-second-order kinetic models were used to describe the kinetic data. The best correlation coefficient was obtained using the pseudo first-order kinetic model, which shows that the adsorption of methylene blue followed the pseudo-first-order rate expression and the rate constants were evaluated. The Langmuir and Freundlich adsorption isotherm models were applied to describe the equilibrium isotherms and the isotherm constants were determined. It was found that the data fitted well to Langmuir and Freundlich models. The activation energy of adsorption was also evaluated for the adsorption of methylene blue onto pyrolyzed sediment. It was found about 8.5 kJ mol(-1). Thermodynamics parameters DeltaG(o), DeltaH(o), DeltaS(o) were calculated, indicating that this process can be spontaneous and endothermic. The adsorption enthalpy and entropy were found as 14-18.5 kJ mol(-1) and 52.8-67 J mol(-1) K(-1), respectively. The results obtained from the adsorption process using PPS as adsorbent was subjected to student's t-test.

  9. Fruit waste adsorbent for ammonia nitrogen removal from synthetic solution: Isotherms and kinetics

    NASA Astrophysics Data System (ADS)

    Zahrim, AY; Lija, Y.; Ricky, L. N. S.; Azreen, I.

    2016-06-01

    In this study, four types of watermelon rind (WR) adsorbents; fresh WR, modified WR with sodium hydroxide (NaOH), potassium hydroxide (KOH) and sulphuric acid (H2SO4) were used as a potential low-cost adsorbent to remove NH3-N from solution. The adsorption data were fitted with the adsorption isotherm and kinetic models to predict the mechanisms and kinetic characteristics of the adsorption process. The equilibrium data agreed well with Langmuir isotherm model with highest correlation (R2=1.00). As for kinetic modelling, the adsorption process follows pseudo-second order for all four types of adsorbents which has R2 value of 1.0 and calculated adsorption capacity, Qe of 1.2148mg/g. The calculated Qe for pseudo-second order has the smallest difference with the experimental Qe and thus suggest that this adsorption process is mainly governed by chemical process involving cations sharing or exchange between WR adsorbent and NH3-N in the solution.

  10. A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals

    SciTech Connect

    Montemore, Matthew M.; Medlin, James W.

    2013-01-18

    A simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related surfaces is presented. The model makes predictions based on a few simple attributes of the adsorbate and surface, including the d-shell filling and the matrix coupling element, as well as the adsorption energy of methyl in the top sites. We use the model to screen surfaces for alkyl chain-growth properties and to explain trends in alkyl adsorption strength, site preference, and vibrational softening.

  11. Surface Structural Ion Adsorption Modeling of Competitive Binding of Oxyanions by Metal (Hydr)oxides.

    PubMed

    Hiemstra; Van Riemsdijk WH

    1999-02-01

    Spectroscopy has provided a progressive flow of information concerning the binding mechanism(s) of ions and their surface-complex structure. An important challenge in surface complexation models (SCM) is to connect the molecular microscopic reality to macroscopic adsorption phenomena. This is important because SCM alone provide insufficient insight in the binding mechanisms, and moreover, it is a priori not obvious that SCM, which describe the pH dependent adsorption correctly in simple systems, will predict the ion interaction under multicomponent conditions. This study elucidates the primary factor controlling the adsorption process by analysing the adsorption and competition of PO4, AsO4, and SeO3. We show that the structure of the surface-complex acting in the dominant electrostatic field can be ascertained as the primary controlling adsorption factor. The surface species of arsenate are identical with those of phosphate and the adsorption behavior is very similar. On the basis of the selenite adsorption, we show that the commonly used 2pK models are incapable to incorporate in the adsorption modeling the correct bidentate binding mechanism found by spectroscopy. The use of the bidentate mechanism leads to a proton-oxyanion ratio and corresponding pH dependency that are too large. The inappropriate intrinsic charge attribution to the primary surface groups and the condensation of the inner sphere surface complex to a point charge are responsible for this behavior of commonly used 2pK models. Both key factors are differently defined in the charge distributed multi site complexation (CD-MUSIC) model and are based in this model on a surface structural approach. The CD-MUSIC model can successfully describe the macroscopic adsorption phenomena using the surface speciation and binding mechanisms as found by spectroscopy. The model is also able to predict the anion competition well. The charge distribution in the interface is in agreement with the observed structure

  12. Predictions of adsorption equilibria of nonpolar hydrocarbons onto activated carbon

    SciTech Connect

    Do, D.D.; Wang, K.

    1998-12-08

    This paper presents a new approach to analyze the adsorption equilibria of nonpolar hydrocarbons onto activated carbon. The kinetic theory of gases and the 10-4-3 potential energy were employed to describe the adsorption process inside micropores. On the basis of this theory, a general isotherm model was proposed which possesses the potential capability of predicting the adsorption equilibria of an adsorbent by using the knowledge of its microporous structure and molecular properties of adsorbates. Experimental data of gases and vapors on Ajax activated carbon were employed to examine the model. Adsorption equilibria of binary mixtures were also investigated with the model, and it is shown that the model is capable of simulating the nonideal, or azeotropic, adsorption behaviors resulting from the structural heterogeneity of the adsorbent.

  13. Application of novel Polypyrrole/thiol-functionalized zeolite Beta/MCM-41 type mesoporous silica nanocomposite for adsorption of Hg2+ from aqueous solution and industrial wastewater: Kinetic, isotherm and thermodynamic studies

    NASA Astrophysics Data System (ADS)

    Javadian, Hamedreza; Taghavi, Mehdi

    2014-01-01

    Hierarchical zeolite consists of both microporous and unordered mesoporous structures. A composite of Polypyrrole/thiol-functionalized Beta/MCM-41 (PPy/SH-Beta/MCM-41) was prepared, characterized by FE-SEM, FT-IR, XRD, TGA and BET analysis and applied in the investigation of its adsorption characteristics for the removal of Hg2+ ions from aqueous solutions. Thiol-functionalized Beta/MCM-41 (SH-Beta/MCM-41) was prepared by 3-mercaptopropyltrimethoxysilane (MPTMS) in the presence of aerosil-200 as a silica source by two-step hydrothermal crystallization procedure. Batch mode experiments were conducted and three kinetic models were used to describe the adsorption process. The experimental data fitted very well with the Pseudo-second-order kinetic model. The calculated thermodynamic parameters (ΔH, ΔS and ΔG) revealed that the adsorption of Hg2+ onto PPy/SH-Beta/MCM-41 is an endothermic and spontaneous process. It was found that temperature has a positive effect on the removal efficiency and that PPy/SH-Beta/MCM-41 is potentially able to remove Hg2+ ions from aqueous solutions at even high concentrations (400 mg L-1). The recovery of Hg2+ from the PPy/SH-Beta/MCM-41 adsorbent was found to be more than 90% using 0.5 M H2SO4, and the ability of the absorbent to be reused for removal of Hg2+ was investigated.

  14. Co-adsorption of Trichloroethylene and Arsenate by Iron-Impregnated Granular Activated Carbon.

    PubMed

    Deng, Baolin; Kim, Eun-Sik

    2016-05-01

    Co-adsorption of trichloroethylene (TCE) and arsenate [As(V)] was investigated using modified granular activated carbons (GAC): untreated, sodium hypochlorite-treated (NaClO-GAC), and NaClO with iron-treated GAC (NaClO/Fe-GAC). Batch experiments of single- [TCE or As(V)] and binary- [TCE and As(V)] components solutions are evaluated through Langmuir and Freundlich isotherm models and adsorption kinetic tests. In the single-component system, the adsorption capacity of As(V) was increased by the NaClO-GAC and the NaClO/Fe-GAC. The untreated GAC showed a low adsorption capacity for As(V). Adsorption of TCE by the NaClO/Fe-GAC was maximized, with an increased Freundlich constant. Removal of TCE in the binary-component system was decreased 15% by the untreated GAC, and NaClO- and NaClO/Fe-GAC showed similar efficiency to the single-component system because of the different chemical status of the GAC surfaces. Results of the adsorption isotherms of As(V) in the binary-component system were similar to adsorption isotherms of the single-component system. The adsorption affinities of single- and binary-component systems corresponded with electron transfer, competitive adsorption, and physicochemical properties.

  15. Co-adsorption of Trichloroethylene and Arsenate by Iron-Impregnated Granular Activated Carbon.

    PubMed

    Deng, Baolin; Kim, Eun-Sik

    2016-05-01

    Co-adsorption of trichloroethylene (TCE) and arsenate [As(V)] was investigated using modified granular activated carbons (GAC): untreated, sodium hypochlorite-treated (NaClO-GAC), and NaClO with iron-treated GAC (NaClO/Fe-GAC). Batch experiments of single- [TCE or As(V)] and binary- [TCE and As(V)] components solutions are evaluated through Langmuir and Freundlich isotherm models and adsorption kinetic tests. In the single-component system, the adsorption capacity of As(V) was increased by the NaClO-GAC and the NaClO/Fe-GAC. The untreated GAC showed a low adsorption capacity for As(V). Adsorption of TCE by the NaClO/Fe-GAC was maximized, with an increased Freundlich constant. Removal of TCE in the binary-component system was decreased 15% by the untreated GAC, and NaClO- and NaClO/Fe-GAC showed similar efficiency to the single-component system because of the different chemical status of the GAC surfaces. Results of the adsorption isotherms of As(V) in the binary-component system were similar to adsorption isotherms of the single-component system. The adsorption affinities of single- and binary-component systems corresponded with electron transfer, competitive adsorption, and physicochemical properties. PMID:27131303

  16. 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.

  17. A simple one-dimensional isothermal and vertical vadose zone steady-state infiltration/evaporation model

    SciTech Connect

    Lindstrom, F.T.; Cawlfield, D.E.; Daffern, D.D.; Emer, D.F.

    1991-09-01

    A simple one-dimensional isothermal and vertical vadose zone steady-state infiltration or evaporation model is proposed. The model is built on the principle of the balance of liquid water and water vapor flux. The mechanical movement of air in the soil is assumed negligible. The user may select from one of four van Genuchten water release forms; I=0, I=1, I=2, and I=3. The most often used form corresponds to I=0. The water vapor movement portion has been adapted from D. A. Rose. The nonlinear steady-state distribution of moisture tension is obtained via a Newtonian iterative method for either a given positive infiltration or a negative evaporation value. Several realistic simulations are discussed. 21 refs., 10 figs., 7 tabs.

  18. Adsorption kinetics and thermodynamics of acid Bordeaux B from aqueous solution by graphene oxide/PAMAMs.

    PubMed

    Zhang, Fan; He, Shengfu; Zhang, Chen; Peng, Zhiyuan

    2015-01-01

    Graphene oxide/polyamidoamines dendrimers (GO/PAMAMs) composites were synthesized via modifying GO with 2.0 G PAMAM. The adsorption behavior of the GO/PAMAMs for acid Bordeaux B (ABB) was studied and the effects of media pH, adsorption time and initial ABB concentration on adsorption capacity of the adsorbent were investigated. The optimum pH value of the adsorption of ABB onto GO/PAMAMs was 2.5. The maximum adsorption capacity increased from 325.78 to 520.83 mg/g with the increase in temperature from 298 to 328 K. The equilibrium data followed the Langmuir isotherm model better than the Freundlich model. The kinetic study illustrated that the adsorption of ABB onto GO/PAMAMs fit the pseudo-second-order model. The thermodynamic parameters indicated that the adsorption process was physisorption, and also an endothermic and spontaneous process. PMID:26398038

  19. Characterization of biochars derived from agriculture wastes and their adsorptive removal of atrazine from aqueous solution: A comparative study.

    PubMed

    Liu, Na; Charrua, Alberto Bento; Weng, Chih-Huang; Yuan, Xiaoling; Ding, Feng

    2015-12-01

    The physicochemical properties of biochars produced from soybeans (SBB), corn stalks (CSB), rice stalks (RSB), poultry manure (PMB), cattle manure (CMB), and pig manure (PgMB) and their adsorption characteristics of atrazine were investigated. The adsorption capacity increased with the increase of temperature and initial atrazine concentration. More atrazine was removed from basic solutions than acidic solutions, due to the effects of adsorption and hydrolysis. The Freundlich isotherm adsorption parameters indicated that the adsorption capacity decreased in the order SBB>RSB>CMB>CSB>PMB>PgMB, which is associated to the pore volume of biochars. The total pore volume and biochar pH were concluded to play important roles in determining the adsorption capacity, and they may have contributed to physical adsorption mechanisms dominating the overall adsorption process (the low activation energy for all of the biochars). Modified Freundlich and intraparticle diffusion models were used to describe the kinetics of the adsorption process.

  20. Biosorption of cadmium by the protonated macroalga Sargassum muticum: binding analysis with a nonideal, competitive, and thermodynamically consistent adsorption (NICCA) model.

    PubMed

    Lodeiro, P; Rey-Castro, C; Barriada, J L; Sastre de Vicente, M E; Herrero, R

    2005-09-15

    Protonated biomass of the seaweed Sargassum muticum was investigated for its ability to remove cadmium(II) from aqueous solutions. In this work, a nonideal, semiempirical, thermodynamically consistent (NICCA) isotherm was proposed to fit the experimental ion binding data obtained in NaNO3 0.05 mol L(-1). This model describes the competition between protons and metal ions satisfactorily. Moreover, it reflects the complexity of the macromolecular systems that take part in biosorption considering the heterogeneity of the sorbent. It was demonstrated in this work that the NICCA isotherm constitutes a great improvement with respect to a simpler Langmuir competitive equation, which was not able to describe all the experimental data satisfactorily. Potentiometric acid-base titrations in the absence of cadmium were made to estimate the maximum amount of acid functional groups (2.61 mmol g(-1)) and the conditional proton binding parameters, logK (H) (3.8) and m(H) (0.54). The values of the binding parameters for the cadmium ion were chosen to provide the best simultaneous description of the isotherm at pH 4.5, as well as the dependence of cadmium adsorption on pH. Values of logK (Cd) (3.1), n(Cd) (1.8), and p (0.19) in the case of the NICCA isotherm or logK(Cd) (2.94-3.4) for Langmuir competitive models were obtained. Kinetic experiments were performed at two different pH values (3.0 and 4.5), establishing the time dependence that represents the sorption of cadmium with a pseudo-second-order kinetic model. It was observed that 4 h is enough to ensure that the equilibrium uptake was reached. PMID:15922351

  1. Adsorption of pharmaceutical compounds and an endocrine disruptor from aqueous solutions by carbon materials.

    PubMed

    Sotelo, José L; Rodríguez, Araceli R; Mateos, María M; Hernández, Sergio D; Torrellas, Silvia A; Rodríguez, Juan G

    2012-01-01

    Adsorption has been used to study the removal of atenolol, caffeine, diclofenac and isoproturon, pharmaceutical compounds as emerging contaminants and an endocrine disruptor from ultrapure water and a municipal wastewater treatment plant effluent with three carbonaceous materials: activated carbon, multiwalled carbon nanotubes and carbon nanofibers. The adsorption capacities were studied in the temperature range of 25-65°C and pH range from 3 to 9. Several model isotherms were used to model the adsorption equilibrium data. Also, the competitive adsorption was evaluated.

  2. A New FE Modeling Method for Isothermal Local Loading Process of Large-scale Complex Titanium Alloy Components Based on DEFORM-3D

    SciTech Connect

    Zhang Dawei; Yang He; Sun Zhichao; Fan Xiaoguang

    2010-06-15

    Isothermal local loading process provides a new way to form large-scale complex titanium alloy components. The forming process is characterized by an extreme size (large scale in global and compared small size in regional), multi-parameter effects, and complicated loading path. To establish a reasonable finite element model is one of the key problems urgently to be solved in the research and development of isothermal local loading forming process of large-scale complex titanium alloy components. In this paper, a new finite element model of the isothermal local loading process is developed under the DEFORM-3D environment based on the solution of some key techniques. The modeling method has the following features: (1) different meshing techniques are used in different loading areas and the number of meshed elements is determined according to the deformation characteristic in different local loading steps in order to improve computational efficiency; (2) the accurate magnitude of the friction factor under titanium alloy hot forming (isothermal forming) condition is adopted instead of the typical value for lubricated hot forming processes; (3) different FEM solvers are chosen at different stages according to the loading characteristic and the contact state; (4) in contrast to the local component model, a full 3D component is modeled to simulate the process. The 3D-FE model is validated by experimental data of a large-scale bulkhead forming under isothermal local loading. The model can describe the quantitative relationships between the forming conditions and the forming results. The results of the present study may provide a basis for studying the local deformation mechanism, selecting the reasonable parameters, optimizing the die design and the process control in isothermal local loading process of large-scale complex titanium alloy components.

  3. A New FE Modeling Method for Isothermal Local Loading Process of Large-scale Complex Titanium Alloy Components Based on DEFORM-3D

    NASA Astrophysics Data System (ADS)

    Zhang, Dawei; Yang, He; Sun, Zhichao; Fan, Xiaoguang

    2010-06-01

    Isothermal local loading process provides a new way to form large-scale complex titanium alloy components. The forming process is characterized by an extreme size (large scale in global and compared small size in regional), multi-parameter effects, and complicated loading path. To establish a reasonable finite element model is one of the key problems urgently to be solved in the research and development of isothermal local loading forming process of large-scale complex titanium alloy components. In this paper, a new finite element model of the isothermal local loading process is developed under the DEFORM-3D environment based on the solution of some key techniques. The modeling method has the following features: (1) different meshing techniques are used in different loading areas and the number of meshed elements is determined according to the deformation characteristic in different local loading steps in order to improve computational efficiency; (2) the accurate magnitude of the friction factor under titanium alloy hot forming (isothermal forming) condition is adopted instead of the typical value for lubricated hot forming processes; (3) different FEM solvers are chosen at different stages according to the loading characteristic and the contact state; (4) in contrast to the local component model, a full 3D component is modeled to simulate the process. The 3D-FE model is validated by experimental data of a large-scale bulkhead forming under isothermal local loading. The model can describe the quantitative relationships between the forming conditions and the forming results. The results of the present study may provide a basis for studying the local deformation mechanism, selecting the reasonable parameters, optimizing the die design and the process control in isothermal local loading process of large-scale complex titanium alloy components.

  4. Adsorption of methylene blue onto sonicated sepiolite from aqueous solutions.

    PubMed

    Küncek, Ilknur; Sener, Savaş

    2010-01-01

    The aim of the present study is to enhance the methylene blue (MB) adsorption of sepiolite by ultrasonic treatment. The natural sepiolite was pretreated by sonication to improve the surface characteristics and enhance the dye uptake capacity. Sonication process resulted in a significant increase in the specific surface area (SSA) of sepiolite. The FTIR spectrum of the sonicated sepiolite indicates that the tetrahedral sheet is probably distorted after sonication process. The effect of various parameters such as sonication, pH, initial dye concentration and temperature on dye adsorption has been investigated. The adsorbed amount of MB on sepiolite increased after sonication as well as with increasing pH and temperature. The experimental data were evaluated by applying the pseudo-first- and second-order, and the intraparticle diffusion adsorption kinetic models. Adsorption process of MB onto sepiolite followed the pseudo-second-order rate expression. The experimental data were analyzed by Langmuir and Freundlich isotherms, and found that the isotherm data were reasonably well correlated by Langmuir isotherm. Maximum monolayer adsorption capacity of sepiolite for MB increased from 79.37 to 128.21 mg/g after the sonication. Various thermodynamic parameters, such as Delta G(0), Delta H(0) and DeltaS(0) were calculated. The thermodynamics of MB/sepiolite system indicated spontaneous and endothermic nature of the process. Adsorption measurements showed that the process was very fast and physical in nature.

  5. Modeling of levofloxacin adsorption to goethite and the competition with phosphate.

    PubMed

    Qin, Xiaopeng; Liu, Fei; Wang, Guangcai; Li, Lu; Wang, Yang; Weng, Liping

    2014-09-01

    Interaction between various compounds in natural systems may influence the adsorption of these species and their environmental fate. In this work, we studied the interactions between a widely used antibiotic levofloxacin (LEV) and phosphate at the surface of goethite (α-FeOOH), which was important to better understand the competitive adsorption of antibiotics and oxyanions in natural systems. The presence of phosphate decreased LEV adsorption to goethite significantly over the whole pH range. The other way around, LEV had a little influence on phosphate adsorption. Eight types of LEV-goethite complexes were proposed and modeled in our study. Electrostatic competition was the main reason for the competition of binary components (LEV and phosphate) to goethite surface. Adsorption of single component (LEV or phosphate) to goethite was well predicted using the CD-MUSIC (Charge Distribution Multi-Site Complexation) model. In competition experiments, phosphate adsorption was still predicted well, but LEV adsorption was overestimated in model calculations. This is because less negative charge of LEV is located at outer electrostatic plane in our study, which decreases their electrostatic competition to goethite surface.

  6. Surface structural ion adsorption modeling of competitive binding of oxyanions by metal (hydr)oxides

    SciTech Connect

    Hiemstra, T.; Riemsdijk, W.H. van

    1999-02-01

    An important challenge in surface complexation models (SCM) is to connect the molecular microscopic reality to macroscopic adsorption phenomena. This study elucidates the primary factor controlling the adsorption process by analyzing the adsorption and competition of PO{sub 4}, AsO{sub 4}, and SeO{sub 3}. The authors show that the structure of the surface-complex acting in the dominant electrostatic field can be ascertained as the primary controlling adsorption factor. The surface species of arsenate are identical with those of phosphate and the adsorption behavior is very similar. On the basis of the selenite adsorption, The authors show that the commonly used 1pK models are incapable to incorporate in the adsorption modeling the correct bidentate binding mechanism found by spectroscopy. The use of the bidentate mechanism leads to a proton-oxyanion ratio and corresponding pH dependence that are too large. The inappropriate intrinsic charge attribution to the primary surface groups and the condensation of the inner sphere surface complex to a point charge are responsible for this behavior of commonly used 2pK models. Both key factors are differently defined in the charge distributed multi-site complexation (CD-MUSIC) model and are based in this model on a surface structural approach. The CD-MUSIC model can successfully describe the macroscopic adsorption phenomena using the surface speciation and binding mechanisms as found by spectroscopy. The model is also able to predict the anion competition well. The charge distribution in the interface is in agreement with the observed structure of surface complexes.

  7. Branched pore kinetic model analysis of geosmin adsorption on super-powdered activated carbon.

    PubMed

    Matsui, Yoshihiko; Ando, Naoya; Sasaki, Hiroshi; Matsushita, Taku; Ohno, Koichi

    2009-07-01

    Super-powdered activated carbon (S-PAC) is activated carbon of much finer particle size than powdered activated carbon (PAC). Geosmin is a naturally occurring taste and odor compound that impairs aesthetic quality in drinking water. Experiments on geosmin adsorption on S-PAC and PAC were conducted, and the results using adsorption kinetic models were analyzed. PAC pulverization, which produced the S-PAC, did not change geosmin adsorption capacity, and geosmin adsorption capacities did not differ between S-PAC and PAC. Geosmin adsorption kinetics, however, were much higher on S-PAC than on PAC. A solution to the branched pore kinetic model (BPKM) was developed, and experimental adsorption kinetic data were analyzed by BPKM and by a homogeneous surface diffusion model (HSDM). The HSDM describing the adsorption behavior of geosmin required different surface diffusivity values for S-PAC and PAC, which indicated a decrease in surface diffusivity apparently associated with activated carbon particle size. The BPKM, consisting of macropore diffusion followed by mass transfer from macropore to micropore, successfully described the batch adsorption kinetics on S-PAC and PAC with the same set of model parameter values, including surface diffusivity. The BPKM simulation clearly showed geosmin removal was improved as activated carbon particle size decreased. The simulation also implied that the rate-determining step in overall mass transfer shifted from intraparticle radial diffusion in macropores to local mass transfer from macropore to micropore. Sensitivity analysis showed that adsorptive removal of geosmin improved with decrease in activated carbon particle size down to 1microm, but further particle size reduction produced little improvement.

  8. Effect of aniline on cadmium adsorption by sulfanilic acid-grafted magnetic graphene oxide sheets.

    PubMed

    Hu, Xin-jiang; Liu, Yun-guo; Zeng, Guang-ming; Wang, Hui; Hu, Xi; Chen, An-wei; Wang, Ya-qin; Guo, Yi-Mming; Li, Ting-ting; Zhou, Lu; Liu, Shao-heng; Zeng, Xiao-xia

    2014-07-15

    Cd(II) has posed severe health risks worldwide. To remove this contaminant from aqueous solution, the sulfanilic acid-grafted magnetic graphene oxide sheets (MGOs/SA) were prepared and characterized. The mutual effects of Cd(II) and aniline adsorption on MGOs/SA were studied. The effects of operating parameters such as pH, ionic strength, contact time and temperature on the Cd(II) enrichment, as well as the adsorption kinetics and isotherm were also investigated. The results demonstrated that MGOs/SA could effectively remove Cd(II) and aniline from the aqueous solution and the two adsorption processes were strongly dependent on solution pH. The Cd(II) adsorption was reduced by the presence of aniline at pH<5.4 but was improved at pH>5.4. The presence of Cd(II) diminished the adsorption capacity for aniline at pH<7.8 but enhanced the aniline adsorption at pH>7.8. The decontamination of Cd(II) by MGOs/SA was influenced by ionic strength. Besides, the adsorption process could be well described by pseudo-second-order kinetic model. The intraparticle diffusion study revealed that the intraparticle diffusion was not the only rate-limiting step for the adsorption process. Moreover, the experimental data of isotherm followed the Freundlich isotherm model.

  9. Adsorption and Gas Separation of Molecules by Carbon Nanohorns.

    PubMed

    Gatica, Silvina M; Nekhai, Anton; Scrivener, Adam

    2016-05-19

    In this paper, we report the results of Monte Carlo simulations of the adsorption of neon, argon, methane and carbon dioxide in carbon nanohorns. We model the nanohorns as an array of carbon cones and obtained adsorption isotherms and isosteric heats. The main sites of adsorption are inside the cones and in the interstices between three cones. We also calculated the selectivity of carbon dioxide/methane, finding that nanohorns are a suitable substrate for gas separation. Our simulations are compared to available experimental data.

  10. Adsorption and Gas Separation of Molecules by Carbon Nanohorns.

    PubMed

    Gatica, Silvina M; Nekhai, Anton; Scrivener, Adam

    2016-01-01

    In this paper, we report the results of Monte Carlo simulations of the adsorption of neon, argon, methane and carbon dioxide in carbon nanohorns. We model the nanohorns as an array of carbon cones and obtained adsorption isotherms and isosteric heats. The main sites of adsorption are inside the cones and in the interstices between three cones. We also calculated the selectivity of carbon dioxide/methane, finding that nanohorns are a suitable substrate for gas separation. Our simulations are compared to available experimental data. PMID:27213313

  11. Water vapor adsorption on activated carbon preadsorbed with naphtalene.

    PubMed

    Zimny, T; Finqueneisel, G; Cossarutto, L; Weber, J V

    2005-05-01

    The adsorption of water vapor on a microporous activated carbon derived from the carbonization of coconut shell has been studied. Preadsorption of naphthalene was used as a tool to determine the location and the influence of the primary adsorbing centers within the porous structure of active carbon. The adsorption was studied in the pressure range p/p0=0-0.95 in a static water vapor system, allowing the investigation of both kinetic and equilibrium experimental data. Modeling of the isotherms using the modified equation of Do and Do was applied to determine the effect of preadsorption on the mechanism of adsorption. PMID:15797395

  12. Adsorption-desorption behavior of thiram onto humic acid.

    PubMed

    Filipe, O M S; Vidal, M M; Duarte, A C; Santos, E B H

    2009-06-10

    The adsorption/desorption behavior of pure thiram (Thi-P) and formulated thiram (Thi-F) onto commercial humic acids (HA) was studied using a batch equilibration procedure. Results of adsorption kinetic experiments showed that thiram adsorption is a fast process since 85% of the equilibrium concentration is reached within two hours. Experimental K(D) values between 0.110 to 0.210 L g(-1) were obtained for the adsorption of both Thi-P and Thi-F onto HA, suggesting that thiram is strongly sorbed by humic acids. In general, for both Thi-P and Thi-F, the lower the initial thiram concentration, the stronger is its adsorption (higher K(D) and percentage adsorption values). The adsorption isotherms were found to match the BET model. The results show that thiram adsorption onto condensed humic acids cannot be explained only in terms of specific interactions, such as those identified in studies of adsorption of thiram with humic acids in solution. The comparison of sorption and desorption results allowed the observation of hysteresis phenomena. Desorption K(D) values were consistently higher than those for adsorption at the same equilibrium concentration. Hysteresis was lower for the formulated thiram suggesting that adsorption is more reversible in the presence of the formulation components turning the pesticide more susceptible to be leached.

  13. Adsorption of the enantiomers of 3-chloro-1-phenyl-propanol on silica-bonded chiral quinidine carbamate

    SciTech Connect

    Asnin, Leonid; Kaczmarski, Krzysztof; Felinger, Attila; Gritti, Fabrice; Guiochon, Georges A

    2005-10-01

    The interactions of 3-chloro-1-phenyl-propanol with a quinidine carbamate-bonded chiral stationary phase under NPLC conditions were studied by measuring the adsorption isotherm data of its enantiomers by frontal analysis, modeling these data with a suitable isotherm model, and comparing the experimental overloaded elution band profiles with those calculated with this isotherm and the equilibrium dispersive model of liquid chromatography. The affinity energy distribution was calculated from the adsorption isotherm data. The results show that the surface of the adsorbent is heterogeneous and exhibits a bimodal adsorption energy distribution. This fact is interpreted in terms of the presence of two different types of adsorption sites on the stationary phase, nonselective and enantioselective sites. Albeit the bi-Langmuir isotherm model successfully accounts for the single-component data corresponding to both enantiomers, the competitive bi-Langmuir isotherm model does not allow an accurate prediction of the overloaded band profiles of the racemic mixture. Thermodynamic data are drawn for explanation. Some aspects of the retention mechanism are discussed in the light of the data obtained.

  14. Removal of Cr(VI) from aqueous solution by adsorption onto activated carbon.

    PubMed

    Selvi, K; Pattabhi, S; Kadirvelu, K

    2001-10-01

    Activated carbon (AC) prepared from coconut tree sawdust was used as an adsorbent for the removal of Cr(VI) from aqueous solution. Batch mode adsorption studies were carried out by varying agitation time, initial Cr(VI) concentration, carbon concentration and pH. Langmuir and Freundlich adsorption isotherms were applied to model the adsorption data. Adsorption capacity was calculated from the Langmuir isotherm and was 3.46 mg/g at an initial pH of 3.0 for the particle size 125-250 microm. The adsorption of Cr(VI) was pH dependent and maximum removal was observed in the acidic pH range. Desorption studies were carried out using 0.01-1 M NaOH solutions.

  15. Adsorption behavior of methylene blue on carbon nanotubes.

    PubMed

    Yao, Yunjin; Xu, Feifei; Chen, Ming; Xu, Zhongxiao; Zhu, Zhiwen

    2010-05-01

    The effect of temperature on the equilibrium adsorption of methylene blue dye from aqueous solution using carbon nanotubes was investigated. The equilibrium adsorption data were analyzed using two widely applied isotherms: Langmuir and Freundlich. The results revealed that Langmuir isotherm fit the experimental results well. Kinetic analyses were conducted using pseudo-first and second-order models and the intraparticle diffusion model. The regression results showed that the adsorption kinetics were more accurately represented by pseudo-second-order model. The activation energy of system (Ea) was calculated as 18.54 kJ/mol. Standard free energy changes (DeltaG(0)), standard enthalpy change (DeltaH(0)), and standard entropy change (DeltaS(0)) were calculated using adsorption equilibrium constants obtained from the Langmuir isotherm at different temperatures. All DeltaG(0) values were negative; the DeltaH(0) values and DeltaS(0) values of CNTs were 7.29 kJ/mol and 64.6 J/mol K, respectively. Results suggested that the methylene blue adsorption on CNTs was a spontaneous and endothermic process.

  16. Adsorption and kinetic studies of seven different organic dyes onto magnetite nanoparticles loaded tea waste and removal of them from wastewater samples

    NASA Astrophysics Data System (ADS)

    Madrakian, Tayyebeh; Afkhami, Abbas; Ahmadi, Mazaher

    2012-12-01

    Adsorption of seven different organic dyes from aqueous solutions onto magnetite nanoparticles loaded tea waste (MNLTW) was studied. MNLTW was prepared via a simple method and was fully characterized. The properties of this magnetic adsorbent were characterized by scanning electron microscopy and X-ray diffraction. Adsorption characteristics of the MNLTW adsorbent was examined using Janus green, methylene blue, thionine, crystal violet, Congo red, neutral red and reactive blue 19 as adsorbates. Dyes adsorption process was thoroughly studied from both kinetic and equilibrium points of view for all adsorbents. The experimental isotherm data were analyzed using Langmuir, Freundlich, Sips, Redlich-Peterson, Brouers-Sotolongo and Temkin isotherms. The results from Langmuir isotherm indicated that the capacity of MNLTW for the adsorption of cationic dyes was higher than that for anionic dyes. The adsorption kinetics was tested for the pseudo-first order and pseudo-second order kinetic models at different experimental conditions.

  17. Adsorption and kinetic studies of seven different organic dyes onto magnetite nanoparticles loaded tea waste and removal of them from wastewater samples.

    PubMed

    Madrakian, Tayyebeh; Afkhami, Abbas; Ahmadi, Mazaher

    2012-12-01

    Adsorption of seven different organic dyes from aqueous solutions onto magnetite nanoparticles loaded tea waste (MNLTW) was studied. MNLTW was prepared via a simple method and was fully characterized. The properties of this magnetic adsorbent were characterized by scanning electron microscopy and X-ray diffraction. Adsorption characteristics of the MNLTW adsorbent was examined using Janus green, methylene blue, thionine, crystal violet, Congo red, neutral red and reactive blue 19 as adsorbates. Dyes adsorption process was thoroughly studied from both kinetic and equilibrium points of view for all adsorbents. The experimental isotherm data were analyzed using Langmuir, Freundlich, Sips, Redlich-Peterson, Brouers-Sotolongo and Temkin isotherms. The results from Langmuir isotherm indicated that the capacity of MNLTW for the adsorption of cationic dyes was higher than that for anionic dyes. The adsorption kinetics was tested for the pseudo-first order and pseudo-second order kinetic models at different experimental conditions. PMID:23058993

  18. Fractional statistical theory of adsorption applied to protein adsorption.

    PubMed

    Quiroga, E; Centres, P M; Ochoa, N A; Ramirez-Pastor, A J

    2013-01-15

    Experimental adsorption isotherms of bovine serum albumin (BSA) adsorbed on sulfonated microspheres were described by means of two analytical models: the first is the well-known Langmuir-Freundlich model (LF), and the second, called fractional statistical theory of adsorption (FSTA), is a statistical thermodynamics model developed recently by Ramirez-Pastor et al. [Phys. Rev. Lett. 93 (2004) 186101]. The experimental data, obtained by Hu et al. [Biochem. Eng. J. 23 (2005) 259] for different concentrations of sulfonate group on the surface of the microspheres, were correlated by using a fitting algorithm based on least-squares statistics. The combination of LF and FSTA models, along with the choice of an adequate fitting procedure, allowed us to obtain several conclusions: (i) as previously reported in the literature, the maximum amount adsorbed increases as the amount of sulfonate group increases; (ii) the equilibrium constant does not appear as a sensitive parameter to the amount of sulfonate group on the surface of the microspheres; and (iii) the values of the fitting parameters obtained from FSTA may be indicative of a mismatch between the equilibrium separation of the intermolecular interaction and the distance between the adsorption sites. The exhaustive study presented here has shown that FSTA model is a good one considering the complexity of the physical situation, which is intended to be described and could be more useful in interpreting experimental data of adsorption of molecules with different sizes and shapes. PMID:23084559

  19. Enhanced adsorptive removal of toxic dyes using SiO2 nanofibers

    NASA Astrophysics Data System (ADS)

    Batool, S. S.; Imran, Z.; Hassan, Safia; Rasool, Kamran; Ahmad, Mushtaq; Rafiq, M. A.

    2016-05-01

    Electrospinning method was used to synthesize porous SiO2 nanofibers. The adsorption of Methyl Orange and Safranin O by porous SiO2 nanofibers was carried out by varying the parameters such as pH, contact time, adsorbent dose, dye concentration, and temperature. Equilibrium adsorption data followed Langmuir isotherms. Kinetic adsorption followed second-order rate kinetics model. The maximum adsorption capacity for Methyl Orange and Safranin O was found to be 730.9 mg/g and 960.4 mg/g, respectively. Acidic pH was favorable for the adsorption of Methyl Orange while basic pH was favorable for the adsorptions of Safranin O. Modeling study suggested the major mode of adsorption, while thermodynamic study showed the endothermic reactions. This effort has pronounced impact on environmental applications of SiO2 nanofibers as auspicious adsorbent nanofibers for organic material from aqueous solution.

  20. High-capacity adsorption of aniline using surface modification of lignocellulose-biomass jute fibers.

    PubMed

    Gao, Da-Wen; Hu, Qi; Pan, Hongyu; Jiang, Jiping; Wang, Peng

    2015-10-01

    Pyromellitic dianhydride (PMDA) modified jute fiber (MJF) were prepared with microwave treatment to generate a biosorbent for aniline removal. The characterization of the biosorbent was investigated by SEM, BET and FT-IR analysis to discuss the adsorption mechanism. The studies of various factors influencing the adsorption behavior indicated that the optimum dosage for aniline adsorption was 3g/L, the maximum adsorption capacity was observed at pH 7.0 and the adsorption process is spontaneous and endothermic. The aniline adsorption follows the pseudo second order kinetic model and Langmuir isotherm model. Moreover, the biosorbent could be regenerated through the desorption of aniline by using 0.5M HCl solution, and the adsorption capacity after regeneration is even higher than that of virgin MJF. All these results prove MJF is a promising adsorbent for aniline removal in wastewater.

  1. High-capacity adsorption of aniline using surface modification of lignocellulose-biomass jute fibers.

    PubMed

    Gao, Da-Wen; Hu, Qi; Pan, Hongyu; Jiang, Jiping; Wang, Peng

    2015-10-01

    Pyromellitic dianhydride (PMDA) modified jute fiber (MJF) were prepared with microwave treatment to generate a biosorbent for aniline removal. The characterization of the biosorbent was investigated by SEM, BET and FT-IR analysis to discuss the adsorption mechanism. The studies of various factors influencing the adsorption behavior indicated that the optimum dosage for aniline adsorption was 3g/L, the maximum adsorption capacity was observed at pH 7.0 and the adsorption process is spontaneous and endothermic. The aniline adsorption follows the pseudo second order kinetic model and Langmuir isotherm model. Moreover, the biosorbent could be regenerated through the desorption of aniline by using 0.5M HCl solution, and the adsorption capacity after regeneration is even higher than that of virgin MJF. All these results prove MJF is a promising adsorbent for aniline removal in wastewater. PMID:26172392

  2. Enhanced adsorptive removal of toxic dyes using SiO2 nanofibers

    NASA Astrophysics Data System (ADS)

    Batool, S. S.; Imran, Z.; Hassan, Safia; Rasool, Kamran; Ahmad, Mushtaq; Rafiq, M. A.

    2016-05-01

    Electrospinning method was used to synthesize porous SiO2 nanofibers. The adsorption of Methyl Orange and Safranin O by porous SiO2 nanofibers was carried out by varying the parameters such as pH, contact time, adsorbent dose, dye concentration, and temperature. Equilibrium adsorption data followed Langmuir isotherms. Kinetic adsorption followed second-order rate kinetics model. The maximum adsorption capacity for Methyl Orange and Safranin O was found to be 730.9 mg/g and 960.4 mg/g, respectively. Acidic pH was favorable for the adsorption of Methyl Orange while basic pH was favorable for the adsorptions of Safranin O. Modeling study suggested the major mode of adsorption, while thermodynamic study showed the endothermic reactions. This effort has pronounced impact on environmental applications of SiO2 nanofibers as auspicious adsorbent nanofibers for organic material from aqueous solution.

  3. Adsorption of ammonium dinitramide (ADN) from aqueous solutions. 1. Adsorption on powdered activated charcoal.

    PubMed

    Santhosh, G; Venkatachalam, S; Ninan, K N; Sadhana, R; Alwan, S; Abarna, V; Joseph, M A

    2003-03-17

    Investigations on the adsorption of ammonium dinitramide (NH(4)N(NO(2))(2)) (ADN) from aqueous solutions on powdered activated charcoal (PAC) were carried out in order to find out an effective and easier method of separating ADN from aqueous solutions. The effectiveness of PAC in the selective adsorption of ADN from aqueous solutions of ADN (ADN-F) and ADN in presence of sulfate (SO(4)(2-)) and nitrate (NO(3)(-)) ions (ADN-PS) was examined and compared using batch and column methods. The adsorption process follows both Langmuir and Freundlich adsorption isotherms and the isotherm parameters for the models were determined. The observed data favor the formation of monolayer adsorption. The adsorption capacities were found to be 63.3, 119, 105.3 and 82 mg of ADN per g of PAC for ADN-F (batch), ADN-PS (batch), ADN-F (column) and ADN-PS (column), respectively. Break-through curves for ADN-F and ADN-PS were obtained for the optimization of separation of ADN from aqueous solutions. Elution curves were generated for the desorption of ADN from PAC using hot water as eluent.

  4. 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.

  5. Characteristics of simultaneous ammonium and phosphate adsorption from hydrolysis urine onto natural loess.

    PubMed

    Jiang, Shanqing; Wang, Xiaochang; Yang, Shengjiong; Shi, Honglei

    2016-02-01

    Nutrient recovery from human urine is a promising pretreatment of domestic wastewater and provides a sustainable recyclability of N and P. In this study, batch experiments were conducted to identify the characteristics of natural loess (NL) for the adsorption and recovery of ammonium and phosphate from hydrolysis urine (HU). The adsorption mechanisms, the adsorption kinetics and isotherms, as well as the major influencing factors, such as pH and temperature, were investigated. Results revealed that adsorption of ammonium occurred by means of ion exchange and molecule adsorption with the ≡ Si-OH groups, while phosphate adsorption was based on the calcium phosphate precipitation reaction and formation of inner-sphere complexes with ≡ M-OH groups. The adsorption processes of ammonium and phosphate were well described by the pseudo-second-order kinetic model and the Freundlich isotherm model. Adsorption of phosphate was endothermic, while ammonium adsorption was exothermic. Furthermore, the maximum ammonium and phosphate adsorption capacities of NL was 23.24 mg N g(-1) and 4.01 mg P g(-1) at an initial pH of 9 and 10, respectively. Results demonstrated that nutrient-adsorbed NL used as compound fertilizer or conventional fertilizer superaddition was feasible for its high contents of N and P as well as its environmental friendliness. PMID:26432267

  6. Characteristics of simultaneous ammonium and phosphate adsorption from hydrolysis urine onto natural loess.

    PubMed

    Jiang, Shanqing; Wang, Xiaochang; Yang, Shengjiong; Shi, Honglei

    2016-02-01

    Nutrient recovery from human urine is a promising pretreatment of domestic wastewater and provides a sustainable recyclability of N and P. In this study, batch experiments were conducted to identify the characteristics of natural loess (NL) for the adsorption and recovery of ammonium and phosphate from hydrolysis urine (HU). The adsorption mechanisms, the adsorption kinetics and isotherms, as well as the major influencing factors, such as pH and temperature, were investigated. Results revealed that adsorption of ammonium occurred by means of ion exchange and molecule adsorption with the ≡ Si-OH groups, while phosphate adsorption was based on the calcium phosphate precipitation reaction and formation of inner-sphere complexes with ≡ M-OH groups. The adsorption processes of ammonium and phosphate were well described by the pseudo-second-order kinetic model and the Freundlich isotherm model. Adsorption of phosphate was endothermic, while ammonium adsorption was exothermic. Furthermore, the maximum ammonium and phosphate adsorption capacities of NL was 23.24 mg N g(-1) and 4.01 mg P g(-1) at an initial pH of 9 and 10, respectively. Results demonstrated that nutrient-adsorbed NL used as compound fertilizer or conventional fertilizer superaddition was feasible for its high contents of N and P as well as its environmental friendliness.

  7. Application of nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, UV-Visible spectroscopy and kinetic modeling for elucidation of adsorption chemistry in uptake of tetracycline by zeolite beta.

    PubMed

    Kang, Jin; Liu, Huijuan; Zheng, Yu-Ming; Qu, Jiuhui; Chen, J Paul

    2011-02-01

    Extensive usage of tetracycline has resulted in its contamination in surface water and groundwater. The adsorption of tetracycline on zeolite beta was systematically investigated for the decontamination of the antibiotic polluted water in this study. Ninety percent of uptake by the zeolite beta occured in 0.25h, and the adsorption equilibrium was obtained within 3h, which was well described by an intraparticle diffusion model. The adsorption generally increased when pH was increased from 4.0 to 5.0, and then decreased significantly as the pH was further increased, which was caused by the pH-dependent speciation of tetracycline and surface charge of zeolite beta. Both Freundlich and Langmuir equations well described the adsorption isotherm. A thermodynamic analysis showed that the sorption process was spontaneous and endothermic. Aluminum atoms in the zeolite played a crucial role in the uptake; the adsorption increased with the increasing aluminum content in zeolite. The UV-Visible spectroscopy study showed that the spectra of tetracycline changed upon the interaction with zeolite beta, which could be ascribed to the formation of complexes of tetracycline and aluminum atoms in the zeolite surface. Nuclear magnetic resonance spectroscopy study further confirmed the participation of Al in the tetracycline adsorption. Fourier transform infrared spectroscopy studies showed that the amino functional groups in tetracycline were involved in the complexation with the zeolite surface.

  8. Analysis of isothermal and cooling-rate-dependent immersion freezing by a unifying stochastic ice nucleation model

    DOE PAGES

    Alpert, Peter A.; Knopf, Daniel A.

    2016-02-24

    Immersion freezing is an important ice nucleation pathway involved in the formation of cirrus and mixed-phase clouds. Laboratory immersion freezing experiments are necessary to determine the range in temperature, T, and relative humidity, RH, at which ice nucleation occurs and to quantify the associated nucleation kinetics. Typically, isothermal (applying a constant temperature) and cooling-rate-dependent immersion freezing experiments are conducted. In these experiments it is usually assumed that the droplets containing ice nucleating particles (INPs) all have the same INP surface area (ISA); however, the validity of this assumption or the impact it may have on analysis and interpretation of the experimentalmore » data is rarely questioned. Descriptions of ice active sites and variability of contact angles have been successfully formulated to describe ice nucleation experimental data in previous research; however, we consider the ability of a stochastic freezing model founded on classical nucleation theory to reproduce previous results and to explain experimental uncertainties and data scatter. A stochastic immersion freezing model based on first principles of statistics is presented, which accounts for variable ISA per droplet and uses parameters including the total number of droplets, Ntot, and the heterogeneous ice nucleation rate coefficient, Jhet(T). This model is applied to address if (i) a time and ISA-dependent stochastic immersion freezing process can explain laboratory immersion freezing data for different experimental methods and (ii) the assumption that all droplets contain identical ISA is a valid conjecture with subsequent consequences for analysis and interpretation of immersion freezing. The simple stochastic model can reproduce the observed time and surface area dependence in immersion freezing experiments for a variety of methods such as: droplets on a cold-stage exposed to air or surrounded by an oil matrix, wind and acoustically

  9. Analysis of isothermal and cooling-rate-dependent immersion freezing by a unifying stochastic ice nucleation model

    NASA Astrophysics Data System (ADS)

    Alpert, Peter A.; Knopf, Daniel A.

    2016-02-01

    Immersion freezing is an important ice nucleation pathway involved in the formation of cirrus and mixed-phase clouds. Laboratory immersion freezing experiments are necessary to determine the range in temperature, T, and relative humidity, RH, at which ice nucleation occurs and to quantify the associated nucleation kinetics. Typically, isothermal (applying a constant temperature) and cooling-rate-dependent immersion freezing experiments are conducted. In these experiments it is usually assumed that the droplets containing ice nucleating particles (INPs) all have the same INP surface area (ISA); however, the validity of this assumption or the impact it may have on analysis and interpretation of the experimental data is rarely questioned. Descriptions of ice active sites and variability of contact angles have been successfully formulated to describe ice nucleation experimental data in previous research; however, we consider the ability of a stochastic freezing model founded on classical nucleation theory to reproduce previous results and to explain experimental uncertainties and data scatter. A stochastic immersion freezing model based on first principles of statistics is presented, which accounts for variable ISA per droplet and uses parameters including the total number of droplets, Ntot, and the heterogeneous ice nucleation rate coefficient, Jhet(T). This model is applied to address if (i) a time and ISA-dependent stochastic immersion freezing process can explain laboratory immersion freezing data for different experimental methods and (ii) the assumption that all droplets contain identical ISA is a valid conjecture with subsequent consequences for analysis and interpretation of immersion freezing. The simple stochastic model can reproduce the observed time and surface area dependence in immersion freezing experiments for a variety of methods such as: droplets on a cold-stage exposed to air or surrounded by an oil matrix, wind and acoustically levitated droplets

  10. Removal of methylene blue from aqueous solution with magnetite loaded multi-wall carbon nanotube: kinetic, isotherm and mechanism analysis.

    PubMed

    Ai, Lunhong; Zhang, Chunying; Liao, Fang; Wang, Yao; Li, Ming; Meng, Lanying; Jiang, Jing

    2011-12-30

    In this study, we have demonstrated the efficient removal of cationic dye, methylene blue (MB), from aqueous solution with the one-pot solvothermal synthesized magnetite-loaded multi-walled carbon nanotubes (M-MWCNTs). The as-prepared M-MWCNTs were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy. The effects of contact time, initial dye concentration, and solution pH on the adsorption of MB onto M-MWCNTs were systematically studied. It was shown that the MB adsorption was pH-dependent. Adsorption kinetics was best described by the pseudo-second-order model. Equilibrium data were well fitted to the Langmuir isotherm model, yielding maximum monolayer adsorption capacity of 48.06 mg g(-1). FTIR analysis suggested that the adsorption mechanism was possibly attributed to the electrostatic attraction and π-π stacking interactions between MWCNTs and MB.

  11. Kinetics of salicylic acid adsorption on activated carbon.

    PubMed

    Polakovic, Milan; Gorner, Tatiana; Villiéras, Frédéric; de Donato, Philippe; Bersillon, Jean Luc

    2005-03-29

    The adsorption and desorption of salicylic acid from water solutions was investigated in HPLC microcolumns packed with activated carbon. The adsorption isotherm was obtained by the step-up frontal analysis method in a concentration range of 0-400 mg/L and was well fitted with the Langmuir equation. The investigation of rate aspects of salicylic acid adsorption was based on adsorption/desorption column experiments where different inlet concentrations of salicylic acid were applied in the adsorption phase and desorption was conducted with pure water. The concentration profiles of individual adsorption/desorption cycles data were fitted using several single-parameter models of the fixed-bed adsorption to assess the influence of different phenomena on the column behavior. It was f