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Sample records for adsorption capacity calculated

  1. Gas adsorption capacity of wood pellets

    DOE PAGES

    Yazdanpanah, F.; Sokhansanj, Shahabaddine; Lim, C. Jim; Lau, A.; Bi, X. T.

    2016-02-03

    In this paper, temperature-programmed desorption (TPD) analysis was used to measure and analyze the adsorption of off-gases and oxygen by wood pellets during storage. Such information on how these gases interact with the material helps in the understanding of the purging/stripping behavior of off-gases to develop effective ventilation strategies for wood pellets. Steam-exploded pellets showed the lowest carbon dioxide (CO2) uptake compared to the regular and torrefied pellets. The high CO2 adsorption capacity of the torrefied pellets could be attributed to their porous structure and therefore greater available surface area. Quantifying the uptake of carbon monoxide by pellets was challengingmore » due to chemical adsorption, which formed a strong bond between the material and carbon monoxide. The estimated energy of desorption for CO (97.8 kJ/mol) was very high relative to that for CO2 (7.24 kJ/mol), demonstrating the mechanism of chemical adsorption and physical adsorption for CO and CO2, respectively. As for oxygen, the strong bonds that formed between the material and oxygen verified the existence of chemical adsorption and formation of an intermediate material.« less

  2. Evaluation of the potassium adsorption capacity of a potassium adsorption filter during rapid blood transfusion.

    PubMed

    Matsuura, H; Akatsuka, Y; Muramatsu, C; Isogai, S; Sugiura, Y; Arakawa, S; Murayama, M; Kurahashi, M; Takasuga, H; Oshige, T; Yuba, T; Mizuta, S; Emi, N

    2015-05-01

    The concentration of extracellular potassium in red blood cell concentrates (RCCs) increases during storage, leading to risk of hyperkalemia. A potassium adsorption filter (PAF) can eliminate the potassium at normal blood transfusion. This study aimed to investigate the potassium adsorption capacity of a PAF during rapid blood transfusion. We tested several different potassium concentrations under a rapid transfusion condition using a pressure bag. The adsorption rates of the 70-mEq/l model were 76·8%. The PAF showed good potassium adsorption capacity, suggesting that this filter may provide a convenient method to prevent hyperkalemia during rapid blood transfusion.

  3. Evaluating the Adsorptive Capacities of Chemsorb 1000 and Chemsorb 1425

    NASA Technical Reports Server (NTRS)

    Monje, Oscar Alberto Monje; Surma, Jan M.; Johnsey, Marissa N.; Melendez, Orlando

    2014-01-01

    The Air Revitalization Lab at KSC tested Chemsorb 1000 and 1425, two candidate sorbents for use in future air revitalization technologies being evaluated by the ARREM project. Chemsorb 1000 and 1425 are granular coconut-shell activated carbon sorbents produced by Molecular Products, Inc. that may be used in the TCCS. Chemsorb 1000 is a high grade activated carbon for organic vapor adsorption. In contrast, Chemsorb 1425 is a high-grade impregnated activated carbon for adsorption of airborne ammonia and amines. Chemsorb 1000 was challenged with simulated spacecraft gas streams in order to determine its adsorptive capacities for mixtures of volatile organics compounds. Chemsorb 1425 was challenged with various NH3 concentrations to determine its adsorptive capacity.

  4. High capacity adsorption media and method of producing

    DOEpatents

    Tranter, Troy J.; Mann, Nicholas R.; Todd, Terry A.; Herbst, Ronald S.

    2010-10-05

    A method of producing an adsorption medium to remove at least one constituent from a feed stream. The method comprises dissolving and/or suspending at least one metal compound in a solvent to form a metal solution, dissolving polyacrylonitrile into the metal solution to form a PAN-metal solution, and depositing the PAN-metal solution into a quenching bath to produce the adsorption medium. The at least one constituent, such as arsenic, selenium, or antimony, is removed from the feed stream by passing the feed stream through the adsorption medium. An adsorption medium having an increased metal loading and increased capacity for arresting the at least one constituent to be removed is also disclosed. The adsorption medium includes a polyacrylonitrile matrix and at least one metal hydroxide incorporated into the polyacrylonitrile matrix.

  5. High capacity adsorption media and method of producing

    DOEpatents

    Tranter, Troy J.; Herbst, R. Scott; Mann, Nicholas R.; Todd, Terry A.

    2008-05-06

    A method of producing an adsorption medium to remove at least one constituent from a feed stream. The method comprises dissolving at least one metal compound in a solvent to form a metal solution, dissolving polyacrylonitrile into the metal solution to form a PAN-metal solution, and depositing the PAN-metal solution into a quenching bath to produce the adsorption medium. The at least one constituent, such as arsenic, selenium, or antimony, is removed from the feed stream by passing the feed stream through the adsorption medium. An adsorption medium having an increased metal loading and increased capacity for arresting the at least one constituent to be removed is also disclosed. The adsorption medium includes a polyacrylonitrile matrix and at least one metal hydroxide incorporated into the polyacrylonitrile matrix.

  6. 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.

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

    PubMed

    Kurup, Lisha

    2012-01-01

    The present work is to develop potential adsorbents from waste material and employ them for the removal of a hazardous antibacterial, sulphamethoxazole, from the wastewater by the Adsorption technique. The Adsorption technique was used to impound the dangerous antibiotics from wastewater using Deoiled Soya (DOS), an agricultural waste, and Water Hyacinth (WH), a prolific colonizer. The adsorption capacity of these adsorbents was further enhanced by treating them with sodium hydroxide solution and it was seen that the adsorption capacity increases by 10 to 25%. Hence a comparative account of the adsorption studies of all the four adsorbents, i.e. DOS, Alkali-treated DOS, WH and Alkali-treated Water Hyacinth has been discussed in this paper. Different isotherms like Freundlich, Langmuir and Dubinin-Radushkevich were also deduced from the adsorption data. Isotherm studies were in turn used in estimating the thermodynamic parameters. DOS showed sorption capacity of 0.0007 mol g(-1) while Alkali-treated Deoiled Soya exhibited 0.0011 mol g(-1) of sorption capacity, which reveals that the adsorption is higher in case of alkali-treated adsorbent. The mean sorption energy (E) was obtained between 9 and 12 kJ mol, which shows that the reaction proceeds by ion exchange reaction. Kinetic study reveals that the reaction follows pseudo-second-order rate equation. Moreover, mass transfer studies performed for the ongoing processes show that the mass transfer coefficient obtained for alkali-treated moieties was higher than the parent moieties. The breakthrough curves plotted from the column studies show percentage saturation of 90-98%. About 87-97% of sulphamethoxazole was recovered from column by desorption. PMID:22508113

  8. Effect of purity on adsorption capacities of a Mars-like clay mineral at different pressures

    NASA Technical Reports Server (NTRS)

    Jenkins, Traci; Mcdoniel, Bridgett; Bustin, Roberta; Allton, Judith H.

    1992-01-01

    There has been considerable interest in adsorption of carbon dioxide on Marslike clay minerals. Some estimates of the carbon dioxide reservoir capacity of the martian regolith were calculated from the amount of carbon dioxide adsorbed on the ironrich smectite nontronite under martian conditions. The adsorption capacity of pure nontronite could place upper limits on the regolith carbon dioxide reservoir, both at present martian atmospheric pressure and at the postulated higher pressures required to permit liquid water on the surface. Adsorption of carbon dioxide on a Clay Mineral Society standard containing nontronite was studied over a wide range of pressures in the absence of water. Similar experiments were conducted on the pure nontronite extracted from the natural sample. Heating curves were obtained to help characterize and determine the purity of the clay sample.

  9. Calculation of sulfide capacities of multicomponent slags

    NASA Astrophysics Data System (ADS)

    Pelton, Arthur D.; Eriksson, Gunnar; Romero-Serrano, Antonio

    1993-10-01

    The Reddy-Blander model for the sulfide capacities of slags has been modified for the case of acid slags and to include A12O3 and TiO2 as components. The model has been extended to calculate a priori sulfide capacities of multicomponent slags, from a knowledge of the thermodynamic activities of the component oxides, with no adjustable parameters. Agreement with measurements is obtained within experimental uncertainty for binary, ternary, and quinary slags involving the components SiO2-Al2O3-TiO2-CaO-MgO-FeO-MnO over wide ranges of composition. The oxide activities used in the computations are calculated from a database of model parameters obtained by optimizing thermodynamic and phase equilibrium data for oxide systems. Sulfur has now been included in this database. A computing system with automatic access to this and other databases has been developed to permit the calculation of the sulfur content of slags in multicomponent slag/metal/gas/solid equilibria.

  10. Effect of calcium on adsorption capacity of powdered activated carbon.

    PubMed

    Li, Gang; Shang, Junteng; Wang, Ying; Li, Yansheng; Gao, Hong

    2013-12-01

    We investigated the effect of calcium ion on the adsorption of humic acid (HA) (as a target pollutant) by powered activated carbon. The HA adsorption isotherms at different pH and kinetics of two different solutions including HA alone and HA doped Ca(2+), were performed. It was showed that the adsorption capacity of powdered activated carbon (PAC) for HA was markedly enhanced when Ca(2+) was doped into HA. Also, HA and Ca(2+) taken as nitrate were tested on the uptake of each other respectively and it was showed that the adsorbed amounts of both of them were significantly promoted when HA and calcium co-existed. Furthermore, the adsorbed amount of HA slightly decreased with the increasing of Ca(2+) concentration, whereas the amount of calcium increased with the increasing of HA concentration, but all above the amounts without addition. Finally, the change of pH before and after adsorption process is studied. In the two different solutions including HA alone and HA doped Ca(2+), pH had a small rise, but the extent of pH of later solution was bigger. PMID:25078809

  11. Adsorption of Te on Ge(001): Density-functional calculations

    NASA Astrophysics Data System (ADS)

    Çakmak, M.; Srivastava, G. P.; Ellialtıoğlu, Ş.

    2003-05-01

    We present ab initio density-functional calculations for the adsorption of Te on the Ge(001) surface. Various possible adsorption geometries for the 0.5-, 0.8-, 1-, and 2-ML (monolayer) coverages of Te have been investigated. Our results for sub-monolayer coverages confirm earlier results as well as provide some new insight into the adsorption of Te. Furthermore, our results for the 2-ML coverage of Te suggest that the bonding between the overlayer and the substrate has changed significantly. This may provide useful information on possible desorption of Te in the form of strongly bonded Te2 units.

  12. Influence of the inherent properties of drinking water treatment residuals on their phosphorus adsorption capacities.

    PubMed

    Bai, Leilei; Wang, Changhui; He, Liansheng; Pei, Yuansheng

    2014-12-01

    Batch experiments were conducted to investigate the phosphorus (P) adsorption and desorption on five drinking water treatment residuals (WTRs) collected from different regions in China. The physical and chemical characteristics of the five WTRs were determined. Combined with rotated principal component analysis, multiple regression analysis was used to analyze the relationship between the inherent properties of the WTRs and their P adsorption capacities. The results showed that the maximum P adsorption capacities of the five WTRs calculated using the Langmuir isotherm ranged from 4.17 to 8.20mg/g at a pH of 7 and further increased with a decrease in pH. The statistical analysis revealed that a factor related to Al and 200 mmol/L oxalate-extractable Al (Alox) accounted for 36.5% of the variations in the P adsorption. A similar portion (28.5%) was attributed to an integrated factor related to the pH, Fe, 200 mmol/L oxalate-extractable Fe (Feox), surface area and organic matter (OM) of the WTRs. However, factors related to other properties (Ca, P and 5 mmol/L oxalate-extractable Fe and Al) were rejected. In addition, the quantity of P desorption was limited and had a significant negative correlation with the (Feox+Alox) of the WTRs (p<0.05). Overall, WTRs with high contents of Alox, Feox and OM as well as large surface areas were proposed to be the best choice for P adsorption in practical applications.

  13. Prediction of activated carbon adsorption capacities for organic vapors using quantitative structure-activity relationship methods

    SciTech Connect

    Nirmalakhandan, N.N. ); Speece, R.E. )

    1993-08-01

    Quantitative structure-activity relationship (QSAR) methods were used to develop models to estimate and predict activated carbon adsorption capacities for organic vapors. Literature isothermal data from two sources for 22 organic contaminants on six different carbons were merged to form a training set of 75 data points. Two different QSAR approaches were evaluated: the molecular connectivity approach and the linear solvation energy relationship approach. The QSAR model developed in this study using the molecular connectivity approach was able to fit the experimental data with r = 0.96 and standard error of 0.09. The utility of the model was demonstrated by using predicted k values to calculate adsorption capacities of 12 chemicals on two different carbons and comparing them with experimentally determined values. 9 refs., 1 fig., 3 tabs.

  14. Dispersion of chitosan on perlite for enhancement of copper(II) adsorption capacity.

    PubMed

    Hasan, Shameem; Ghosh, Tushar K; Viswanath, Dabir S; Boddu, Veera M

    2008-04-01

    Chitosan coated perlite beads were prepared by drop-wise addition of slurry, made of chitosan dissolved in oxalic acid and perlite, to an alkaline bath (0.7 M NaOH). The beads that contained 32% chitosan enhanced the accessibility of OH and amine groups present in chitosan for adsorption of copper ions. The experiments using Cu(II) ions were carried out in the concentration range of 50-4100 mg/L (0.78-64.1 mmol/L). Adsorption capacity for Cu(II) was pH dependent and a maximum uptake of 104 mg/g of beads (325 mg/g of chitosan) was obtained at pH 4.5 when its equilibrium concentration in the solution was 812.5 mg/L at 298 K. The XPS and TEM data suggested that copper was mainly adsorbed as Cu(II) and was attached to amine groups. The adsorption data could be fitted to one-site Langmuir adsorption model. Anions in the solution had minimal effect on Cu(II) adsorption by chitosan coated perlite beads. EDTA was used effectively for the regeneration of the bed. The diffusion coefficient of Cu(II) onto chitosan coated beads was calculated from the breakthrough curve and was found to be 2.02 x 10(-8) cm(2)/s.

  15. 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.

  16. Evaluation of Adsorption Capacity of Montmorillonite and Aluminium-pillared Clay for Pb2+, Cu2+ and Zn2.

    PubMed

    Humelnicu, Doina; Ignat, Maria; Suchea, Mirela

    2015-01-01

    Adsorption capacity of the two adsorbents was investigated as a function of contact time between adsorbent and heavy metal ions solutions, the initial heavy metals concentration of the synthetic wastewater, pH value, temperature and adsorbent mass. Preliminary experiments at different pH values between 2.0 and 7.0 were performed, and were observed that maximum adsorption occurs at pH 5 for copper (q(max) = 92.59 mg · g(–1)), 6.0 for lead (qmax = 97.08 mg · g(–1)) and 6.5 for zinc ions (q(max) = 73.52 mg · g(–1)), respectively. The sorption capacity of studied adsorbents for Pb(2+), Cu(2+) and Zn(2+) was calculated using Langmuir and Freundlich models. Thermodynamic parameters – enthalpy change (ΔH(0)), entropychange (ΔS(0)) and free energy (ΔG(0)) – were calculated for predicting the nature of adsorption. Scanning electron micrograph(SEM) revealed changes in the surface morphology of the adsorbent as a result of heavy metal ions adsorption.EDS characterization confirmed qualitatively the presence of adsorbed species in the samples. On the basis of the obtained results the adsorption it was proposed an ordered adsorption: Pb(2+), Cu(2+) and Zn(2+), on the sorbents we investigated. PMID:26680724

  17. Quantum Biological Channel Modeling and Capacity Calculation

    PubMed Central

    Djordjevic, Ivan B.

    2012-01-01

    Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general. PMID:25371271

  18. Preparation of mesoporous poly (acrylic acid)/SiO2 composite nanofiber membranes having adsorption capacity for indigo carmine dye

    NASA Astrophysics Data System (ADS)

    Xu, Ran; Jia, Min; Li, Fengting; Wang, Hongtao; Zhang, Bingru; Qiao, Junlian

    2012-03-01

    Mesoporous poly (acrylic acid)/SiO2 (PAA/SiO2) composite nanofiber membranes functionalized with mercapto groups were fabricated by a sol-gel electrospinning method, and their adsorption capacity for indigo carmine was investigated. The membranes were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, x-ray powder diffraction (XRD), and nitrogen adsorption-desorption measurement. SEM and TEM observation results showed that the PAA/SiO2 fibers had diameters between 400-800 nm and mesopores with an average pore size of 3.88 nm. The specific surface area of the mesoporous nanofiber membranes was 514.89 m2/g. The characteristic peaks for mercapto group vibration in FTIR and Raman spectra demonstrated that the mercapto groups have been incorporated into the silica skeleton. The adsorption isotherm data of indigo carmine on the membranes fit well with Redlich-Peterson model, and the maximum adsorption capacity calculated was 523.11 mg/g. It was found that the removal rate of indigo carmine by the membranes reached a maximum of 98% in 90 min and the adsorption kinetics followed a pseudo-second-order model. The high adsorption capacity of PAA/SiO2 nanofiber membrane makes it a promising adsorbent for indigo carmine removal from the wastewater.

  19. 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.

  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. PMID:26172392

  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. 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

  3. 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)

  4. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    NASA Astrophysics Data System (ADS)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon

    2014-05-01

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution ( i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested (-2°C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  5. Enhancement of the anionic dye adsorption capacity of clinoptilolite by Fe(3+)-grafting.

    PubMed

    Akgül, Murat

    2014-02-28

    In this paper, a batch system was applied to study the adsorption behavior of congo red (CR) on raw and modified clinoptilolites. Raw clinoptilolite (Raw-CL) was treated with Fe(NO3)3 in ethanol to obtain its iron-grafted form (Fe-CL). Adsorbents were characterized by X-ray diffraction (XRD), Fourier transform-infrared (FT-IR), energy dispersive X-ray spectroscopy (EDX), thermogravimetric/differential thermal analysis (TG/DTA), zeta-potential measurement and N2 gas adsorption-desorption techniques. Effects of the experimental parameters (initial pH, dye concentration, temperature and adsorption time) were investigated to find optimum conditions that result in highest adsorption capacity for CR removal. The obtained results suggest that the solution pH appears to be a key factor of the CR adsorption process. The maximum dye adsorption was achieved with Fe-CL adsorbent at pH ∼6.3 and the corresponding adsorption capacity was found to be 36.7mg/g, which is higher than that of its raw counterpart (16.9mg/g). A significant decrease in CR removal was given by Fe-CL between pH 7 and 11 opposite to Raw-CL which has nearly constant qe in the same pH range. The Fe(3+)-grafting increased the zeta potential of raw clinoptilolite, leading to a higher adsorption capacity compared to that of unfunctionalized adsorbent. Also, temperature change was found to have a significant effect on the adsorption process. PMID:24413045

  6. Ultrahigh CO2 adsorption capacity on carbon molecular sieves at room temperature.

    PubMed

    Silvestre-Albero, Joaquín; Wahby, Anass; Sepúlveda-Escribano, Antonio; Martínez-Escandell, Manuel; Kaneko, Katsumi; Rodríguez-Reinoso, Francisco

    2011-06-28

    Although metal-organic framework (MOF) materials have been postulated as superior to any other sorbent for CO(2) adsorption at room temperature, here we prove that the appropriate selection of the raw material and the synthesis conditions allows the preparation of carbon molecular sieves (CMSs) with adsorption capacity, on a volumetric basis, highly exceeding those reported in the literature for MOFs. Furthermore, the excellent sorption properties of CMSs over the whole pressure range (up to 50 bar) are fully reversible after different adsorption/desorption cycles.

  7. Correlation and prediction of adsorption capacity and affinity of aromatic compounds on carbon nanotubes.

    PubMed

    Wu, Wenhao; Yang, Kun; Chen, Wei; Wang, Wendi; Zhang, Jie; Lin, Daohui; Xing, Baoshan

    2016-01-01

    Adsorption of 22 nonpolar and polar aromatic compounds on 10 carbon nanotubes (CNTs) with various diameters, lengths and surface oxygen-containing group contents was investigated to develop predictive correlations for adsorption, using the isotherm fitting of Polanyi theory-based Dubinin-Ashtakhov (DA) model. Adsorption capacity of aromatic compounds on CNTs is negatively correlated with melting points of aromatic compounds, and surface oxygen-containing group contents and surface area ratios of mesopores to total pores of CNTs, but positively correlated with total surface area of CNTs. Adsorption affinity is positively correlated with solvatochromic parameters of aromatic compounds, independent of tube lengths and surface oxygen-containing group contents of CNTs, but negatively correlated with surface area ratios of mesopores to total pores of CNTs. The correlations of adsorption capacity and adsorption affinity with properties of both aromatic compounds and CNTs clearly have physical significance, can be used successfully with DA model to predict adsorption of aromatic compounds on CNTs from the well-known physiochemical properties of aromatic compounds (i.e., solvatochromic parameters, melting points) and CNTs (i.e., surface area and total acidic group contents), and thus can facilitate the environmental application of CNTs as sorbents and environmental risk assessment of both aromatic contaminants and CNTs.

  8. Carbon nanotube membranes with ultrahigh specific adsorption capacity for water desalination and purification.

    PubMed

    Yang, Hui Ying; Han, Zhao Jun; Yu, Siu Fung; Pey, Kin Leong; Ostrikov, Kostya; Karnik, Rohit

    2013-01-01

    Development of technologies for water desalination and purification is critical to meet the global challenges of insufficient water supply and inadequate sanitation, especially for point-of-use applications. Conventional desalination methods are energy and operationally intensive, whereas adsorption-based techniques are simple and easy to use for point-of-use water purification, yet their capacity to remove salts is limited. Here we report that plasma-modified ultralong carbon nanotubes exhibit ultrahigh specific adsorption capacity for salt (exceeding 400% by weight) that is two orders of magnitude higher than that found in the current state-of-the-art activated carbon-based water treatment systems. We exploit this adsorption capacity in ultralong carbon nanotube-based membranes that can remove salt, as well as organic and metal contaminants. These ultralong carbon nanotube-based membranes may lead to next-generation rechargeable, point-of-use potable water purification appliances with superior desalination, disinfection and filtration properties. PMID:23941894

  9. Carbon nanotube membranes with ultrahigh specific adsorption capacity for water desalination and purification.

    PubMed

    Yang, Hui Ying; Han, Zhao Jun; Yu, Siu Fung; Pey, Kin Leong; Ostrikov, Kostya; Karnik, Rohit

    2013-01-01

    Development of technologies for water desalination and purification is critical to meet the global challenges of insufficient water supply and inadequate sanitation, especially for point-of-use applications. Conventional desalination methods are energy and operationally intensive, whereas adsorption-based techniques are simple and easy to use for point-of-use water purification, yet their capacity to remove salts is limited. Here we report that plasma-modified ultralong carbon nanotubes exhibit ultrahigh specific adsorption capacity for salt (exceeding 400% by weight) that is two orders of magnitude higher than that found in the current state-of-the-art activated carbon-based water treatment systems. We exploit this adsorption capacity in ultralong carbon nanotube-based membranes that can remove salt, as well as organic and metal contaminants. These ultralong carbon nanotube-based membranes may lead to next-generation rechargeable, point-of-use potable water purification appliances with superior desalination, disinfection and filtration properties.

  10. Investigation of Morphology and Hydrogen Adsorption Capacity of Disordered Carbons

    NASA Astrophysics Data System (ADS)

    He, Lilin; Melnichenko, Yuri; Gallego, Nidia; Contescu, Cristian

    2014-03-01

    We have applied small angle neutron scattering (SANS) technique to study the morphologies and hydrogen adsorption capabilities of wood-based ultramicroporous carbon and poly(furfuryl alcohol) derived carbon. The Polydispersed Spherical model and chord length analysis of the scattering profiles were performed to obtain morphological parameters such as average pore size and pore size distribution of the dry carbons, which agreed reasonably well with the independent gas sorption measurements. The hydrogen physisorbed in these two carbons at room temperature and moderate pressures was investigated by In-situ SANS measurements. The experimental data analyzed using a modified Kalliat model for decoupling scattering contributions from pores with different sizes indicates that the molecular hydrogen condenses preferentially in narrow micropores at all measured pressures, which supports the theoretical prediction by quantum mechanical and thermodynamical models.

  11. Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles

    NASA Astrophysics Data System (ADS)

    Fair, K. M.; Cui, X. Y.; Li, L.; Shieh, C. C.; Zheng, R. K.; Liu, Z. W.; Delley, B.; Ford, M. J.; Ringer, S. P.; Stampfl, C.

    2013-01-01

    Structural stability and hydrogen adsorption capacity are two key quantities in evaluating the potential of metal-adatom decorated graphene for hydrogen storage and related devices. We have carried out extensive density functional theory calculations for the adsorption of hydrogen molecules on 12 different adatom (Ag, Au, Ca, Li, Mg, Pd, Pt, Sc, Sr, Ti, Y, and Zr) decorated graphene surfaces where the adatoms are found to be stabilized on double carbon vacancies, thus overcoming the “clustering problem” that occurs for adatoms on pristine graphene. Ca and Sr are predicted to bind the greatest number, namely six, of H2 molecules. We find an interesting correlation between the hydrogen capacity and the change of charge distribution with increasing H2 adsorption, where Ca, Li, Mg, Sc, Ti, Y, Sr, and Zr adatoms are partial electron donors and Ag, Au, Pd, and Pt are partial electron acceptors. The “18-electron rule” for predicting maximum hydrogen capacity is found not to be a reliable indicator for these systems.

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

    SciTech Connect

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

    2009-03-01

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

  13. Influence of in situ biofilm coverage on the radionuclide adsorption capacity of subsurface granite.

    PubMed

    Anderson, Craig; Jakobsson, Anna-Maria; Pedersen, Karsten

    2007-02-01

    Any migration of radionuclides from nuclear waste repositories is expected to be mitigated by adsorption to the host rocks surrounding hydraulically conductive fractures. Fluid rock interfaces are considered to be important barriers for nuclear waste disposal schemes but their adsorptive capacity can be affected by the growth of microbial biofilms. This study indicates that biofilms growing on fracture surfaces decrease the rocks adsorption capacity for migrating radionuclides except for trivalent species. Potential suppression of adsorption by biofilms should, therefore, be accounted for in performance safety assessment models. In this study, the adsorptive capacity of in situ anaerobic biofilms grown 450 m underground on either glass or granite slides was compared to the capacity of the same surfaces without biofilms. Surfaces were exposed to the radiotracers 60Co(II), 147Pm(III), 241Am(III), 234Th(IV), and 237Np(V) for a period of 660 h in a pH neutral anaerobic synthetic groundwater. Adsorption was investigated at multiple time points over the 660 h using liquid scintillation and ICP-MS. Results indicate that these surfaces adsorb between 0 and 85% of the added tracers under the conditions of the specific experiments. After 660 h, the distribution coefficients, R (ratio between what is sorbed and what is left in the aqueous phase), approached 3 x 10(4) m for 60Co, 3 x 10(5) m for 147Pm and 241Am, 1 x 10(6)m for 234Th, and 1 x 10(3) m for 237Np. The highest rate of adsorption was during the first 200 h of the adsorption experiments and started to approach equilibrium after 500 h. Adsorption to colloids and precipitates contributed to decreases of up to 20% in the available 60Co, 147Pm, 241Am, and 237Np in the adsorption systems. In the 234Th system 95% of the aqueous 234Th was removed by adsorbing to colloids. Although the range of Rvalues for each surface tested generally overlapped, the biofilms consistently demonstrated lower R values except for the trivalant

  14. Synthesis, characterisation and methyl orange adsorption capacity of ferric oxide-biochar nano-composites derived from pulp and paper sludge

    NASA Astrophysics Data System (ADS)

    Chaukura, Nhamo; Murimba, Edna C.; Gwenzi, Willis

    2016-02-01

    A Fe2O3-biochar nano-composite (Fe2O3-BC) was prepared from FeCl3-impregnated pulp and paper sludge (PPS) by pyrolysis at 750 °C. The characteristics and methyl orange (MO) adsorption capacity of Fe2O3-BC were compared to that of unactivated biochar (BC). X-ray diffraction (XRD) and scanning electron microscopy (SEM) confirmed the composite material was nano-sized. Fourier transform infrared (FTIR) spectroscopy revealed the presence of hydroxyl and aromatic groups on BC and on Fe2O3-BC, but Brunauer-Emmett-Teller (BET) surface area and Barrett-Joyner-Halenda (BJH) porosity were lower for Fe2O3-BC than BC. Despite the lower BET surface area and porosity of Fe2O3-BC, its MO adsorption capacity was 52.79 % higher than that of BC. The equilibrium adsorption data were best represented by the Freundlich model with a maximum adsorption capacity of 20.53 mg g-1 at pH 8 and 30 min contact time. MO adsorption obeyed pseudo-second-order kinetics for both BC and Fe2O3-BC with R 2 values of 0.996 and 0.999, respectively. Higher MO adsorption capacity for Fe2O3-BC was attributed to the hybrid nature of the nano-composites; adsorption occurred on both biochar matrix and Fe2O3 nanocrystals. Gibbs free energy calculations confirmed the adsorption is energetically favourable and spontaneous with a high preference for adsorption on both adsorbents. The nano-composite can be used for the efficient removal of MO (>97 %) from contaminated wastewater.

  15. [Surface characteristics of alkali modified activated carbon and the adsorption capacity of methane].

    PubMed

    Zhang, Meng-Zhu; Li, Lin; Liu, Jun-Xin; Sun, Yong-Jun; Li, Guo-Bin

    2013-01-01

    Coconut shell based activated carbon was modified by alkali with different concentrations. The surface structures of tested carbons were observed and analyzed by SEM and BET methods. Boehm's titration and SEM/EDS methods were applied to assay the functional groups and elements on the carbon surface. The adsorption of methane on tested carbons was investigated and adsorption behavior was described by the adsorption isotherms. Results showed that surface area and pore volume of modified carbon increased and surface oxygen groups decreased as the concentration of the alkali used increased, with no obvious change in pore size. When concentration of alkali was higher than 3.3 mol x L(-1), the specific surface area and pore volume of modified carbon was larger than that of original carbon. Methane adsorption capacity of alkali modified carbon increased 24%. Enlargement of surface area and pore volume, reduction of surface oxygen groups will benefit to enhance the methane adsorption ability on activated carbon. Adsorption behavior of methane followed the Langmuir isotherm and the adsorption coefficient was 163.7 m3 x mg(-1).

  16. Fugitive gas adsorption capacity of biomass and animal-manure derived biochars

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This research characterized and investigated ammonia and hydrogen sulfide gas adsorption capacities of low- and high-temperature biochars made from wood shavings and chicken litter. The biochar samples were activated with steam or phosphoric acid. The specific surface areas and pore volumes of the a...

  17. Ammonia adsorption capacity of biomass and animal-manure derived biochars

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The objective of this research was to characterize and investigate ammonia and hydrogen sulfide gas adsorption capacities of low- and high-temperature biochars made from wood shavings and chicken litter. The biochar samples were activated with steam or phosphoric acid. The specific surface areas and...

  18. Effect of surface area and chemisorbed oxygen on the SO2 adsorption capacity of activated char

    USGS Publications Warehouse

    Lizzio, A.A.; DeBarr, J.A.

    1996-01-01

    The objective of this study was to determine whether activated char produced from Illinois coal could be used effectively to remove sulfur dioxide from coal combustion flue gas. Chars were prepared from a high-volatile Illinois bituminous coal under a wide range of pyrolysis and activation conditions. A novel char preparation technique was developed to prepare chars with SO2 adsorption capacities significantly greater than that of a commercial activated carbon. In general, there was no correlation between SO2 adsorption capacity and surface area. Temperature-programmed desorption (TPD) was used to determine the nature and extent of carbon-oxygen (C-O) complexes formed on the char surface. TPD data revealed that SO2 adsorption was inversely proportional to the amount of C-O complex. The formation of a stable C-O complex during char preparation may have served only to occupy carbon sites that were otherwise reactive towards SO2 adsorption. A fleeting C(O) complex formed during SO2 adsorption is postulated to be the reaction intermediate necessary for conversion of SO2 to H2SO4. Copyright ?? 1996 Elsevier Science Ltd.

  19. Effect of carboxyethylation degree on the adsorption capacity of Cu(II) by N-(2-carboxyethyl)chitosan from squid pens.

    PubMed

    Huang, Jun; Xie, Haihua; Ye, Hui; Xie, Tian; Lin, Yuecheng; Gong, Jinyan; Jiang, Chengjun; Wu, Yuanfeng; Liu, Shiwang; Cui, Yanli; Mao, Jianwei; Mei, Lehe

    2016-03-15

    Chitosan was prepared by N-deacetylation of squid pens β-chitin, and N-carboxyethylated chitosan (N-CECS) with different degrees of substitution (DS) were synthesized. DS values of N-CECS derivatives calculated by (1)H nuclear magnetic resonance (NMR) spectroscopy were 0.60, 1.02 and 1.46, respectively. The adsorption capacity of Cu(II) by N-CECS correlated well with the DS and pH ranging from 3.2 to 5.8. The maximum Cu(II) adsorption capacity (qm) of all three N-CECS at pH 5.4 was 207.5mg g(-1), which was 1.4-fold higher than that of chitosan. The adsorption equilibrium process was better described by the Langmuir than Freundlich isotherm model. Adsorption of Cu(II) ion onto N-CECS followed a pseudo-second order mechanism with chemisorption as the rate-limiting step. In a ternary adsorption system, the adsorption capacity of Cu(II) by N-CECS also presented high values, and qm for Cu(II), Cd(II), and Pb(II) were 150.2, 28.8, and 187.9mg g(-1), respectively.

  20. Nanosheet-structured boron nitride spheres with a versatile adsorption capacity for water cleaning.

    PubMed

    Liu, Fei; Yu, Jie; Ji, Xixi; Qian, Muqi

    2015-01-28

    Here, we report the synthesis of nanosheet-structured boron nitride spheres (NSBNSs) by a catalyzing thermal evaporation method from solid B powders. The NSBNSs consist of radially oriented ultrathin nanosheets with the sheet edges oriented on the surface. Formation of this unique structure occurs only at a certain reaction temperature. The diameter from 4 μm to 700 nm and the nanosheet thickness from 9.1 to 3.1 nm of the NSBNSs can be well-controlled by appropriately changing the mass ratio of boron powders and catalyst. The NSBNSs possess versatile adsorption capacity, exhibiting excellent adsorption performance for oil, dyes, and heavy metal ions from water. The oil uptake reaches 7.8 times its own weight. The adsorption capacities for malachite green and methylene blue are 324 and 233 mg/g, while those for Cu(2+), Pb(2+), and Cd(2+) are 678.7, 536.7, and 107.0 mg/g, respectively. The adsorption capacities of the NSBNSs for Cu(2+) and Pb(2+) are higher or much higher than those of the adsorbents reported previously. These results demonstrate the great potential of NSBNSs for water treatment and cleaning. PMID:25552343

  1. Powder-based adsorbents having high adsorption capacities for recovering dissolved metals and methods thereof

    DOEpatents

    Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra

    2016-05-03

    A powder-based adsorbent and a related method of manufacture are provided. The powder-based adsorbent includes polymer powder with grafted side chains and an increased surface area per unit weight to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. A method for forming the powder-based adsorbent includes irradiating polymer powder, grafting with polymerizable reactive monomers, reacting with hydroxylamine, and conditioning with an alkaline solution. Powder-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.

  2. Foam-based adsorbents having high adsorption capacities for recovering dissolved metals and methods thereof

    DOEpatents

    Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra

    2015-06-02

    Foam-based adsorbents and a related method of manufacture are provided. The foam-based adsorbents include polymer foam with grafted side chains and an increased surface area per unit weight to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. A method for forming the foam-based adsorbents includes irradiating polymer foam, grafting with polymerizable reactive monomers, reacting with hydroxylamine, and conditioning with an alkaline solution. Foam-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.

  3. Novel biosorbent with high adsorption capacity prepared by chemical modification of white pine (Pinus durangensis) sawdust. Adsorption of Pb(II) from aqueous solutions.

    PubMed

    Salazar-Rabago, J J; Leyva-Ramos, R

    2016-03-15

    The natural sawdust (NS) from white pine (Pinus durangensis) was chemically modified by a hydrothermal procedure using citric, malonic and tartaric acids. The adsorption capacity of modified sawdust (MS) towards Pb(II) was considerably enhanced due to the introduction of carboxylic groups on the surface of MS during the modification, and the adsorption capacity was almost linearly dependent on the concentration of carboxylic sites. The NS surface was acidic, and the MS surface became more acidic after the modification. At T = 25 °C and pH = 5, the maximum adsorption capacity of the optimal MS towards Pb(II) was 304 mg/g, which is exceptionally high compared to NS and other MS reported previously. The adsorption capacity of MS was considerably reduced from 304 to 154 mg/g by decreasing the solution pH from 5 to 3 due to electrostatic interactions. The adsorption of Pb(II) on MS was reversible at pH = 2, but not at pH = 5. The contribution percentage of ion exchange to the overall adsorption capacity ranged from 70 to 99% and 10-66% at the initial pH of 3 and 5, respectively. Hence, the adsorption of Pb(II) on MS was mainly due to ion exchange at pH = 3 and to both ion exchange and electrostatic attraction at pH = 5.

  4. Radiotherapy cost-calculation and its impact on capacity planning.

    PubMed

    Lievens, Yolande; Slotman, Berend Jan

    2003-08-01

    The rapid rise in health care expenses has resulted in an increased interest in the cost of treatments from a cost-effectiveness point of view for management purposes and in a reimbursement setting. The economics of radiotherapy within the global context of health care, and more specifically of cancer therapy, are discussed in this review. Furthermore, the calculation of radiotherapy costs from an institutional perspective using activity-based costing and on capacity planning in radiotherapy - at the departmental as well as at the national level - by integrating cost, epidemiological and scientifico-technological data are focused on. PMID:19807460

  5. A Porous Aromatic Framework Constructed from Benzene Rings Has a High Adsorption Capacity for Perfluorooctane Sulfonate

    PubMed Central

    Luo, Qin; Zhao, Changwei; Liu, Guixia; Ren, Hao

    2016-01-01

    A low-cost and easily constructed porous aromatic framework (PAF-45) was successfully prepared using the Scholl reaction. PAF-45 was, for the first time, used to remove perfluorooctane sulfonate (PFOS) from aqueous solution. Systematic experiments were performed to determine the adsorption capacity of PAF-45 for PFOS and to characterize the kinetics of the adsorption process. The adsorption of PFOS onto PAF-45 reached equilibrium in 30 min, and the adsorption capacity of PAF-45 for PFOS was excellent (5847 mg g−1 at pH 3). The amount of PFOS adsorbed by PAF-45 increased significantly as the cation (Na+, Mg2+, or Fe3+) concentration increased, which probably occurred because the cations enhanced the interactions between the negatively charged PFOS molecules and the positively charged PAF-45 surface. The cations Na+, Mg2+, and Fe3+ were found to form complexes with PFOS anions in solution. Density functional theory was used to identify the interactions between PFOS and Na+, Mg2+, and Fe3+. We expect that materials of the same type as PAF-45 could be useful adsorbents for removing organic pollutants from industrial wastewater and contaminated surface water. PMID:26843015

  6. A Porous Aromatic Framework Constructed from Benzene Rings Has a High Adsorption Capacity for Perfluorooctane Sulfonate

    NASA Astrophysics Data System (ADS)

    Luo, Qin; Zhao, Changwei; Liu, Guixia; Ren, Hao

    2016-02-01

    A low-cost and easily constructed porous aromatic framework (PAF-45) was successfully prepared using the Scholl reaction. PAF-45 was, for the first time, used to remove perfluorooctane sulfonate (PFOS) from aqueous solution. Systematic experiments were performed to determine the adsorption capacity of PAF-45 for PFOS and to characterize the kinetics of the adsorption process. The adsorption of PFOS onto PAF-45 reached equilibrium in 30 min, and the adsorption capacity of PAF-45 for PFOS was excellent (5847 mg g‑1 at pH 3). The amount of PFOS adsorbed by PAF-45 increased significantly as the cation (Na+, Mg2+, or Fe3+) concentration increased, which probably occurred because the cations enhanced the interactions between the negatively charged PFOS molecules and the positively charged PAF-45 surface. The cations Na+, Mg2+, and Fe3+ were found to form complexes with PFOS anions in solution. Density functional theory was used to identify the interactions between PFOS and Na+, Mg2+, and Fe3+. We expect that materials of the same type as PAF-45 could be useful adsorbents for removing organic pollutants from industrial wastewater and contaminated surface water.

  7. A theoretical and experimental study on the P-adsorption capacity of Phoslock™

    NASA Astrophysics Data System (ADS)

    Zamparas, Miltiadis; Gavriil, Gavriil; Coutelieris, Frank A.; Zacharias, Ierotheos

    2015-04-01

    The main objective of this study is to investigate the adsorption process from both experimental and modeling point of view of phosphate onto Phoslock™, an increasingly used worldwide restoration tool to control phosphorus from natural water ecosystems. Bench-scale batch experiments were performed to examine its efficiency as a phosphate adsorbent and detailed simulations were carried out, allowing for a deep insight of the removal process. The adsorption efficiency calculated by the simulations is 87.41%, being in excellent agreement with that experimentally measured (approx. 87%). However, it is important to notice the discrepancy between experimental measures and simulation estimates. Although the agreement is perfect for T = 25 °C, it becomes more and more poor as temperature decreases, approaching approx. 10% difference for the low temperature of 10 °C. This inconsistency between experiments and model can be attributed to the internal inefficiencies of unit cell approach, which in particular overestimates the adsorption efficiency.

  8. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

    PubMed

    Qin, Wu; Li, Xin; Bian, Wen-Wen; Fan, Xiu-Juan; Qi, Jing-Yao

    2010-02-01

    There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution. PMID:19880174

  9. High-capacity adsorption of dissolved hexavalent chromium using amine-functionalized magnetic corn stalk composites.

    PubMed

    Song, Wen; Gao, Baoyu; Zhang, Tengge; Xu, Xing; Huang, Xin; Yu, Huan; Yue, Qinyan

    2015-08-01

    Easily separable amine-functionalized magnetic corn stalk composites (AF-MCS) were employed for effective adsorption and reduction of toxic hexavalent chromium [Cr(VI)] to nontoxic Cr(III). The saturated magnetization of AF-MCS reached 6.2emu/g, and as a result, it could be separated from aqueous solution by a magnetic process for its superparamagnetism. The studies of various factors influencing the sorption behavior indicated that the optimum AF-MCS dosage for Cr(VI) adsorption was 1g/L, and the maximum adsorption capacity was observed at pH 3.0. The chromium adsorption perfectly fitted the Langmuir isotherm model and pseudo second order kinetic model. Furthermore, characterization of AF-MCS was investigated by means of XRD, SEM, TEM, FT-IR, BET, VSM and XPS analysis to discuss the uptake mechanism. Basically, these results demonstrated that AF-MCS prepared in this work has shown its merit in effective removal of Cr(VI) and rapid separation from effluents simultaneously.

  10. Effects of Mn, Cu doping concentration to the properties of magnetic nanoparticles and arsenic adsorption capacity in wastewater

    NASA Astrophysics Data System (ADS)

    Thi, Tran Minh; Trang, Nguyen Thi Huyen; Van Anh, Nguyen Thi

    2015-06-01

    The research results of Fe3O4 and Mn, Cu doped Fe3O4 nanomaterials synthesized by a chemical method for As(III) wastewater treatment are presented in this paper. The X-ray diffraction patterns and transmission electron microscopy images showed that samples had the cubic spinel structure with the grain sizes were varied from 9.4 nm to 18.1 nm. The results of vibrating sample magnetometer measurements at room temperature showed that saturation magnetic moments of Fe1-xCuxFe2O4 and Fe1-xMnxFe2O4 samples decreased from 65.9 emu/g to 53.2 emu/g and 65.9 emu/g to 61.5 emu/g, respectively, with the increase of Cu, Mn concentrations from 0.0 to 0.15. The nitrogen adsorption-desorption isotherm of a typical Fe3O4 sample at 77 K was studied in order to investigate the surface and porous structure of nanoparticles by BET method. The specific surface area of Fe3O4 magnetic nanoparticles was calculated about of 100.2 m2/g. The pore size distribution of about 15-20 nm calculated by the BJH (Barrett, Joyner, and Halendar) method at a relative pressure P/P0 of about 1. Although the saturation magnetic moments of samples decreased when the increase of doping concentration, but the arsenic adsorption capacity of Cu doped Fe3O4 nanoparticles is better than that of Fe3O4 and Mn doped Fe3O4 nanoparticles in a solution with pH = 7. In the solution with a pH > 14, the arsenic adsorption of magnetic nanoparticles is insignificant.

  11. A review on modification methods to cellulose-based adsorbents to improve adsorption capacity.

    PubMed

    Hokkanen, Sanna; Bhatnagar, Amit; Sillanpää, Mika

    2016-03-15

    In recent decades, increased domestic, agricultural and industrial activities worldwide have led to the release of various pollutants, such as toxic heavy metals, inorganic anions, organics, micropollutants and nutrients into the aquatic environment. The removal of these wide varieties of pollutants for better quality of water for various activities is an emerging issue and a robust and eco-friendly treatment technology is needed for the purpose. It is well known that cellulosic materials can be obtained from various natural sources and can be employed as cheap adsorbents. Their adsorption capacities for heavy metal ions and other aquatic pollutants can be significantly affected upon chemical treatment. In general, chemically modified cellulose exhibits higher adsorption capacities for various aquatic pollutants than their unmodified forms. Numerous chemicals have been used for cellulose modifications which include mineral and organic acids, bases, oxidizing agent, organic compounds, etc. This paper reviews the current state of research on the use of cellulose, a naturally occurring material, its modified forms and their efficacy as adsorbents for the removal of various pollutants from waste streams. In this review, an extensive list of various cellulose-based adsorbents from literature has been compiled and their adsorption capacities under various conditions for the removal of various pollutants, as available in the literature, are presented along with highlighting and discussing the key advancement on the preparation of cellulose-based adsorbents. It is evident from the literature survey presented herein that modified cellulose-based adsorbents exhibit good potential for the removal of various aquatic pollutants. However, still there is a need to find out the practical utility of these adsorbents on a commercial scale, leading to the improvement of pollution control. PMID:26789698

  12. Lithium adsorption on graphite from density functional theory calculations.

    PubMed

    Valencia, Felipe; Romero, Aldo H; Ancilotto, Francesco; Silvestrelli, Pier Luigi

    2006-08-01

    The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves basis, and the electron-core interactions are described using pseudopotentials. We consider a disperse phase of the adsorbate comprising one Li atom for each 16 graphite surface cells, in a slab geometry. The close contact between the Li nucleus and the graphene plane results in a relatively large binding energy (larger than 1.1 eV). A detailed analysis of the electronic charge distribution, density difference distribution, and band structures indicates that one valence electron is entirely transferred from the atom to the surface, which gives rise to a strong interaction between the resulting lithium ion and the cloud of pi electrons in the substrate. We show that it is possible to explain the differences in the binding of Li, Na, and K adatoms on graphite considering the properties of the corresponding cation/aromatic complexes. PMID:16869593

  13. Lithium adsorption on graphite from density functional theory calculations.

    PubMed

    Valencia, Felipe; Romero, Aldo H; Ancilotto, Francesco; Silvestrelli, Pier Luigi

    2006-08-01

    The structural, energetic, and electronic properties of the Li/graphite system are studied through density functional theory (DFT) calculations using both the local spin density approximation (LSDA), and the gradient-corrected Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy. The calculations were performed using plane waves basis, and the electron-core interactions are described using pseudopotentials. We consider a disperse phase of the adsorbate comprising one Li atom for each 16 graphite surface cells, in a slab geometry. The close contact between the Li nucleus and the graphene plane results in a relatively large binding energy (larger than 1.1 eV). A detailed analysis of the electronic charge distribution, density difference distribution, and band structures indicates that one valence electron is entirely transferred from the atom to the surface, which gives rise to a strong interaction between the resulting lithium ion and the cloud of pi electrons in the substrate. We show that it is possible to explain the differences in the binding of Li, Na, and K adatoms on graphite considering the properties of the corresponding cation/aromatic complexes.

  14. Adsorption capacities of activated carbons for geosmin and 2-methylisoborneol vary with activated carbon particle size: Effects of adsorbent and adsorbate characteristics.

    PubMed

    Matsui, Yoshihiko; Nakao, Soichi; Sakamoto, Asuka; Taniguchi, Takuma; Pan, Long; Matsushita, Taku; Shirasaki, Nobutaka

    2015-11-15

    The adsorption capacities of nine activated carbons for geosmin and 2-methylisoborneol (MIB) were evaluated. For some carbons, adsorption capacity substantially increased when carbon particle diameter was decreased from a few tens of micrometers to a few micrometers, whereas for other carbons, the increase of adsorption capacity was small for MIB and moderate for geosmin. An increase of adsorption capacity was observed for other hydrophobic adsorbates besides geosmin and MIB, but not for hydrophilic adsorbates. The parameter values of a shell adsorption model describing the increase of adsorption capacity were negatively correlated with the oxygen content of the carbon among other characteristics. Low oxygen content indicated low hydrophilicity. The increase of adsorption capacity was related to the hydrophobic properties of both adsorbates and activated carbons. For adsorptive removal of hydrophobic micropollutants such as geosmin, it is therefore recommended that less-hydrophilic activated carbons, such as coconut-shell-based carbons, be microground to a particle diameter of a few micrometers to enhance their equilibrium adsorption capacity. In contrast, adsorption by hydrophilic carbons or adsorption of hydrophilic adsorbates occur in the inner pores, and therefore adsorption capacity is unchanged by particle size reduction. PMID:26302219

  15. Adsorption capacities of activated carbons for geosmin and 2-methylisoborneol vary with activated carbon particle size: Effects of adsorbent and adsorbate characteristics.

    PubMed

    Matsui, Yoshihiko; Nakao, Soichi; Sakamoto, Asuka; Taniguchi, Takuma; Pan, Long; Matsushita, Taku; Shirasaki, Nobutaka

    2015-11-15

    The adsorption capacities of nine activated carbons for geosmin and 2-methylisoborneol (MIB) were evaluated. For some carbons, adsorption capacity substantially increased when carbon particle diameter was decreased from a few tens of micrometers to a few micrometers, whereas for other carbons, the increase of adsorption capacity was small for MIB and moderate for geosmin. An increase of adsorption capacity was observed for other hydrophobic adsorbates besides geosmin and MIB, but not for hydrophilic adsorbates. The parameter values of a shell adsorption model describing the increase of adsorption capacity were negatively correlated with the oxygen content of the carbon among other characteristics. Low oxygen content indicated low hydrophilicity. The increase of adsorption capacity was related to the hydrophobic properties of both adsorbates and activated carbons. For adsorptive removal of hydrophobic micropollutants such as geosmin, it is therefore recommended that less-hydrophilic activated carbons, such as coconut-shell-based carbons, be microground to a particle diameter of a few micrometers to enhance their equilibrium adsorption capacity. In contrast, adsorption by hydrophilic carbons or adsorption of hydrophilic adsorbates occur in the inner pores, and therefore adsorption capacity is unchanged by particle size reduction.

  16. Understanding the Adsorption Mechanism of Xe and Kr in a Metal-Organic Framework from X-ray Structural Analysis and First-Principles Calculations.

    PubMed

    Ghose, Sanjit K; Li, Yan; Yakovenko, Andrey; Dooryhee, Eric; Ehm, Lars; Ecker, Lynne E; Dippel, Ann-Christin; Halder, Gregory J; Strachan, Denis M; Thallapally, Praveen K

    2015-05-21

    Enhancement of adsorption capacity and separation of radioactive Xe/Kr at room temperature and above is a challenging problem. Here, we report a detailed structural refinement and analysis of the synchrotron X-ray powder diffraction data of Ni-DODBC metal organic framework with in situ Xe and Kr adsorption at room temperature and above. Our results reveal that Xe and Kr adsorb at the open metal sites, with adsorption geometries well reproduced by DFT calculations. The measured temperature-dependent adsorption capacity of Xe is substantially larger than that for Kr, indicating the selectivity of Xe over Kr and is consistent with the more negative adsorption energy (dominated by van der Waals dispersion interactions) predicted from DFT. Our results reveal critical structural and energetic information about host-guest interactions that dictate the selective adsorption mechanism of these two inert gases, providing guidance for the design and synthesis of new MOF materials for the separation of environmentally hazardous gases from nuclear reprocessing applications. PMID:26263249

  17. Understanding the Adsorption Mechanism of Xe and Kr in a Metal-Organic Framework from X-ray Structural Analysis and First- Principles Calculations

    SciTech Connect

    Ghose, Sanjit K.; Li, Yan; Yakovenko, Andrey; Dooryhee, Eric; Ehm, Lars; Ecker, Lynne E.; Dippel, Ann-Christin; Halder, Gregory J.; Strachan, Denis M.; Thallapally, Praveen K.

    2015-04-16

    Enhancement of adsorption capacity and separation of radioactive Xe/Kr at room temperature and above is a challenging problem. Here, we report a detailed structural refinement and analysis of the synchrotron X-ray powder diffraction data of Ni-DODBC metal organic framework with in situ Xe and Kr adsorption at room temperature and above. Our results reveal that Xe and Kr adsorb at the open metal sites, with adsorption geometries well reproduced by DFT calculations. The measured temperature-dependent adsorption capacity of Xe is substantially larger than that for Kr, indicating the selectivity of Xe over Kr and is consistent with the more negative adsorption energy (dominated by van der Waals dispersion interactions) predicted from DFT. Our results reveal critical structural and energetic information about host–guest interactions that dictate the selective adsorption mechanism of these two inert gases, providing guidance for the design and synthesis of new MOF materials for the separation of environmentally hazardous gases from nuclear reprocessing applications.

  18. Understanding the Adsorption Mechanism of Xe and Kr in a Metal-Organic Framework from X-ray Structural Analysis and First-Principles Calculations.

    PubMed

    Ghose, Sanjit K; Li, Yan; Yakovenko, Andrey; Dooryhee, Eric; Ehm, Lars; Ecker, Lynne E; Dippel, Ann-Christin; Halder, Gregory J; Strachan, Denis M; Thallapally, Praveen K

    2015-05-21

    Enhancement of adsorption capacity and separation of radioactive Xe/Kr at room temperature and above is a challenging problem. Here, we report a detailed structural refinement and analysis of the synchrotron X-ray powder diffraction data of Ni-DODBC metal organic framework with in situ Xe and Kr adsorption at room temperature and above. Our results reveal that Xe and Kr adsorb at the open metal sites, with adsorption geometries well reproduced by DFT calculations. The measured temperature-dependent adsorption capacity of Xe is substantially larger than that for Kr, indicating the selectivity of Xe over Kr and is consistent with the more negative adsorption energy (dominated by van der Waals dispersion interactions) predicted from DFT. Our results reveal critical structural and energetic information about host-guest interactions that dictate the selective adsorption mechanism of these two inert gases, providing guidance for the design and synthesis of new MOF materials for the separation of environmentally hazardous gases from nuclear reprocessing applications.

  19. Adsorptive capacity and evolution of the pore structure of alumina on reaction with gaseous hydrogen fluoride.

    PubMed

    McIntosh, Grant J; Agbenyegah, Gordon E K; Hyland, Margaret M; Metson, James B

    2015-05-19

    Brunauer-Emmet-Teller (BET) specific surface areas are generally used to gauge the propensity of uptake on adsorbents, with less attention paid to kinetic considerations. We explore the importance of such parameters by modeling the pore size distributions of smelter grade aluminas following HF adsorption, an industrially important process in gas cleaning at aluminum smelters. The pore size distributions of industrially fluorinated aluminas, and those contacted with HF in controlled laboratory trials, are reconstructed from the pore structure of the untreated materials when filtered through different models of adsorption. These studies demonstrate the presence of three distinct families of pores: those with uninhibited HF uptake, kinetically limited porosity, and pores that are surface blocked after negligible scrubbing. The surface areas of the inaccessible and blocked pores will overinflate estimates of the adsorption capacity of the adsorbate. We also demonstrate, contrary to conventional understanding, that porosity changes are attributed not to monolayer uptake but more reasonably to pore length attenuation. The model assumes nothing specific regarding the Al2O3-HF system and is therefore likely general to adsorbate/adsorbent phenomena.

  20. Volumetric Interpretation of Protein Adsorption: Capacity Scaling with Adsorbate Molecular Weight and Adsorbent Surface Energy

    PubMed Central

    Parhi, Purnendu; Golas, Avantika; Barnthip, Naris; Noh, Hyeran; Vogler, Erwin A.

    2009-01-01

    Silanized-glass-particle adsorbent capacities are extracted from adsorption isotherms of human serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa) for adsorbent surface energies sampling the observable range of water wettability. Adsorbent capacity expressed as either mass-or-moles per-unit-adsorbent-area increases with protein molecular weight (MW) in a manner that is quantitatively inconsistent with the idea that proteins adsorb as a monolayer at the solution-material interface in any physically-realizable configuration or state of denaturation. Capacity decreases monotonically with increasing adsorbent hydrophilicity to the limit-of-detection (LOD) near τo = 30 dyne/cm (θ~65o) for all protein/surface combinations studied (where τo≡γlvocosθ is the water adhesion tension, γlvo is the interfacial tension of pure-buffer solution, and θ is the buffer advancing contact angle). Experimental evidence thus shows that adsorbent capacity depends on both adsorbent surface energy and adsorbate size. Comparison of theory to experiment implies that proteins do not adsorb onto a two-dimensional (2D) interfacial plane as frequently depicted in the literature but rather partition from solution into a three-dimensional (3D) interphase region that separates the physical surface from bulk solution. This interphase has a finite volume related to the dimensions of hydrated protein in the adsorbed state (defining “layer” thickness). The interphase can be comprised of a number of adsorbed-protein layers depending on the solution concentration in which adsorbent is immersed, molecular volume of the adsorbing protein (proportional to MW), and adsorbent hydrophilicity. Multilayer adsorption accounts for adsorbent capacity over-and-above monolayer and is inconsistent with the idea that protein adsorbs to surfaces primarily through protein/surface interactions because proteins within second (or higher

  1. Stability and hydrogen adsorption properties of Mg/TiMn2 interface by first principles calculation

    NASA Astrophysics Data System (ADS)

    Dai, J. H.; Jiang, X. W.; Song, Y.

    2016-11-01

    First principles calculations were carried out to study the stability and hydrogen adsorption properties of Mg/TiMn2 interface. The surface stability and hydrogen adsorption of TiMn2 were explored. The Mn terminated (001) is the most stable surface among the considered surfaces of TiMn2 and TiMn2 surface shows better hydrogen adsorption ability than the pure Mg surface. Two models coupling the Mg(0001) surface and the TiMn2(001) surface with different terminations were constructed to explore the Mg/TiMn2 interface. The Mg(0001)/Mn terminated TiMn2(001) with interface is much more stable than that of Ti terminated system. These two interfaces both show good hydrogen adsorption ability, in which the Mn terminated interface shows - 1.62 eV of hydrogen adsorption energy. The electronic structures of the considered systems are evaluated. The negative adsorption energies of hydrogen on the surface and interface systems are further explained by the analysis of the density of states.

  2. Superior adsorption capacity of g-C₃N₄ for heavy metal ions from aqueous solutions.

    PubMed

    Shen, Congcong; Chen, Changlun; Wen, Tao; Zhao, Zhiwei; Wang, Xiangke; Xu, Anwu

    2015-10-15

    In this work, graphitic-C3N4 (g-C3N4) was synthesized by a simple and environmentally friendly salt melt method, and characterized by using field-emission scanning and transmission electron microscopy, X-ray diffraction, Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy and N2 adsorption-desorption analysis. The as-prepared g-C3N4 was used as an adsorbent to remove heavy metal ions from aqueous solutions. The adsorption kinetics of Pb(II) and Cu(II) followed the pseudo-second-order model. The g-C3N4 exhibited much higher adsorption capacity toward heavy metal ions (1.36 mmol/g for Pb(II), 2.09 mmol/g for Cu(II), 1.00 mmol/g for Cd(II) and 0.64 mmol/g for Ni(II)) than other adsorbents. The adsorption of Pb(II) and Cu(II) on g-C3N4 was slightly affected by ionic strength at pH<5.0 and increased with the increase of ionic strength at pH>5.0. The inner-sphere surface complexation mechanism was suitable to explain the interaction between heavy metal ions and the nitrogen- and carbon-containing functional groups of the g-C3N4. The experimental results reveal that g-C3N4 is a potential adsorbent for the removal of heavy metal ions from large volumes of aqueous solutions.

  3. Diamine-appended metal-organic frameworks: enhanced formaldehyde-vapor adsorption capacity, superior recyclability and water resistibility.

    PubMed

    Wang, Zhong; Wang, WenZhong; Jiang, Dong; Zhang, Ling; Zheng, Yali

    2016-07-28

    Capturing formaldehyde (HCHO) from indoor air with porous adsorbents still faces challenges due to their low uptake capacity, difficult regeneration, and especially, the sorption capacity reduction that is caused by the competitive adsorption of H2O when exposed to a humid atmosphere. In this work, MIL-101 is modified with ethylenediamine (ED) on its open-metal sites to substantially improve the HCHO adsorption properties. The HCHO uptake capacity of modified MIL-101 can be up to 5.49 mmol g(-1) in this study, which is among the highest-levels of various adsorbents reported thus far. Moreover, this modification both improved the material's recyclability and water resistibility, allowing for cyclic and selective tests with stable adsorption capacities, revealing the potential utility of amine-modified MOFs for indoor air purification. PMID:27338802

  4. Ultra-high adsorption capacity of zeolitic imidazole framework-67 (ZIF-67) for removal of malachite green from water.

    PubMed

    Lin, Kun-Yi Andrew; Chang, Hsuan-Ang

    2015-11-01

    Zeolitic imidazole frameworks (ZIFs), a new class of adsorbents, are proposed to adsorb Malachite Green (MG) in water. Particularly, ZIF-67 was selected owing to its stability in water and straightforward synthesis. The as-synthesized ZIF-67 was characterized and used to adsorb MG from water. Factors affecting the adsorption capacity were investigated including mixing time, temperature, the presence of salts and pH. The kinetics, adsorption isotherm and thermodynamics of the MG adsorption to ZIF-67 were also studied. The adsorption capacity of ZIF-67 for MG could be as high as 2430mgg(-1) at 20°C, which could be improved at the higher temperatures. Such an ultra-high adsorption capacity of ZIF-67 was almost 10-times of those of conventional adsorbents, including activated carbons and biopolymers. A mechanism for the high adsorption capacity was proposed and possibly attributed to the π-π stacking interaction between MG and ZIF-67. ZIF-67 also could be conveniently regenerated by washing with ethanol and the regeneration efficiency could remain 95% up to 4 cycles of the regeneration. ZIF-67 was also able to remove MG from the aquaculture wastewater, in which MG can be typically found. These features enable ZIF-67 to be one of the most effective and promising adsorbent to remove MG from water.

  5. Ultra-high adsorption capacity of zeolitic imidazole framework-67 (ZIF-67) for removal of malachite green from water.

    PubMed

    Lin, Kun-Yi Andrew; Chang, Hsuan-Ang

    2015-11-01

    Zeolitic imidazole frameworks (ZIFs), a new class of adsorbents, are proposed to adsorb Malachite Green (MG) in water. Particularly, ZIF-67 was selected owing to its stability in water and straightforward synthesis. The as-synthesized ZIF-67 was characterized and used to adsorb MG from water. Factors affecting the adsorption capacity were investigated including mixing time, temperature, the presence of salts and pH. The kinetics, adsorption isotherm and thermodynamics of the MG adsorption to ZIF-67 were also studied. The adsorption capacity of ZIF-67 for MG could be as high as 2430mgg(-1) at 20°C, which could be improved at the higher temperatures. Such an ultra-high adsorption capacity of ZIF-67 was almost 10-times of those of conventional adsorbents, including activated carbons and biopolymers. A mechanism for the high adsorption capacity was proposed and possibly attributed to the π-π stacking interaction between MG and ZIF-67. ZIF-67 also could be conveniently regenerated by washing with ethanol and the regeneration efficiency could remain 95% up to 4 cycles of the regeneration. ZIF-67 was also able to remove MG from the aquaculture wastewater, in which MG can be typically found. These features enable ZIF-67 to be one of the most effective and promising adsorbent to remove MG from water. PMID:25697373

  6. Influence of Environmental Factors on the Adsorption Capacity and Thermal Conductivity of Silica Nano-Porous Materials.

    PubMed

    Zhang, Hu; Gu, Wei; Li, Ming-Jia; Fang, Wen-Zhen; Li, Zeng-Yao; Tao, Wen-Quan

    2015-04-01

    In this work, the influence of temperature and humidity environment on the water vapor adsorption capacity and effective thermal conductivity of silica nano-porous material is conducted within a relative humidity range from 15% to 90% at 25 °C, 40 °C and 55 °C, respectively. The experiment results show that both the temperature and relative humidity have significant influence on the adsorption capacity and effective thermal conductivity of silica nano-porous materials. The adsorption capacity and effective thermal conductivity increase with humidity because of the increases of water vapor concentration. The effective thermal conductivity increases linearly with adsorption saturation capacity at constant temperature. Because adsorption process is exothermic reaction, the increasing temperature is not conducive to the adsorption. But the effective thermal conductivity increases with the increment of temperature at the same water uptake because of the increment of water thermal conductivity with temperature Geometric models and unit cell structure are adopted to predict the effective thermal conductivity and comparisons with the experimental result are made, and for the case of moist silica nano-porous materials with high porosity no quantitative agreement is found. It is believed that the adsorbed water will fill in the nano-pores and gap and form lots of short cuts, leading to a significant reduction of the thermal resistance.

  7. 30 CFR 254.44 - Calculating response equipment effective daily recovery capacities.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... recovered. You must use this calculated rate to determine if you have sufficient recovery capacity to... recovery capacities. 254.44 Section 254.44 Mineral Resources BUREAU OF SAFETY AND ENVIRONMENTAL ENFORCEMENT... equipment effective daily recovery capacities. (a) You are required by § 254.26(d)(1) to calculate...

  8. 30 CFR 254.44 - Calculating response equipment effective daily recovery capacities.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... recovered. You must use this calculated rate to determine if you have sufficient recovery capacity to... recovery capacities. 254.44 Section 254.44 Mineral Resources BUREAU OF SAFETY AND ENVIRONMENTAL ENFORCEMENT... equipment effective daily recovery capacities. (a) You are required by § 254.26(d)(1) to calculate...

  9. 30 CFR 254.44 - Calculating response equipment effective daily recovery capacities.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... must use this calculated rate to determine if you have sufficient recovery capacity to respond to your... recovery capacities. 254.44 Section 254.44 Mineral Resources MINERALS MANAGEMENT SERVICE, DEPARTMENT OF THE... recovery capacities. (a) You are required by § 254.26(d)(1) to calculate the effective daily...

  10. 30 CFR 254.44 - Calculating response equipment effective daily recovery capacities.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... recovery capacities. 254.44 Section 254.44 Mineral Resources BUREAU OF OCEAN ENERGY MANAGEMENT, REGULATION... Calculating response equipment effective daily recovery capacities. (a) You are required by § 254.26(d)(1) to calculate the effective daily recovery capacity of the response equipment identified in your response...

  11. Study on the Adsorption Capacities for Airborne Particulates of Landscape Plants in Different Polluted Regions in Beijing (China).

    PubMed

    Zhang, Wei-Kang; Wang, Bing; Niu, Xiang

    2015-08-14

    Urban landscape plants are an important component of the urban ecosystem, playing a significant role in the adsorption of airborne particulates and air purification. In this study, six common landscape plants in Beijing were chosen as research subjects, and the adsorption capacities for each different plant leaf and the effects of the leaf structures for the adsorption capacities for particulates were determined. Preliminary results show that needle-leaved tree species adsorbed more airborne particulates than broad-leaved tree species for the same leaf area. Pinus tabuliformis exhibits the highest adsorption capacity, at 3.89 ± 0.026 μg·cm(-2), almost two times as much as that of Populus tomentosa (2.00 ± 0.118 μg·cm(-2)). The adsorption capacities for PM10 of the same tree species leaves, in different polluted regions had significant differences, and the adsorption capacities for PM10 of the tree species leaf beside the Fifth Ring Road were higher than those of the tree species leaves in the Botanical Garden, although the adsorption capacities for PM2.5 of the same tree species in different polluted regions had no significant differences. By determining the soluble ion concentrations of the airborne particulates in two regions, it is suggested that the soluble ion concentrations of PM10 in the atmosphere in the Botanical Garden and beside the Fifth Ring Road have significant differences, while those of PM2.5 in the atmosphere had no significant differences. In different polluted regions there are significant adaptive changes to the leaf structures, and when compared with slightly polluted region, in the seriously polluted region the epidermis cells of the plant leaves shrinked, the surface textures of the leaves became rougher, and the stomas' frequency and the pubescence length increased. Even though the plant leaves exposed to the seriously polluted region changed significantly, these plants can still grow normally and healthily.

  12. Study on the Adsorption Capacities for Airborne Particulates of Landscape Plants in Different Polluted Regions in Beijing (China)

    PubMed Central

    Zhang, Wei-Kang; Wang, Bing; Niu, Xiang

    2015-01-01

    Urban landscape plants are an important component of the urban ecosystem, playing a significant role in the adsorption of airborne particulates and air purification. In this study, six common landscape plants in Beijing were chosen as research subjects, and the adsorption capacities for each different plant leaf and the effects of the leaf structures for the adsorption capacities for particulates were determined. Preliminary results show that needle-leaved tree species adsorbed more airborne particulates than broad-leaved tree species for the same leaf area. Pinus tabuliformis exhibits the highest adsorption capacity, at 3.89 ± 0.026 μg·cm−2, almost two times as much as that of Populus tomentosa (2.00 ± 0.118 μg·cm−2). The adsorption capacities for PM10 of the same tree species leaves, in different polluted regions had significant differences, and the adsorption capacities for PM10 of the tree species leaf beside the Fifth Ring Road were higher than those of the tree species leaves in the Botanical Garden, although the adsorption capacities for PM2.5 of the same tree species in different polluted regions had no significant differences. By determining the soluble ion concentrations of the airborne particulates in two regions, it is suggested that the soluble ion concentrations of PM10 in the atmosphere in the Botanical Garden and beside the Fifth Ring Road have significant differences, while those of PM2.5 in the atmosphere had no significant differences. In different polluted regions there are significant adaptive changes to the leaf structures, and when compared with slightly polluted region, in the seriously polluted region the epidermis cells of the plant leaves shrinked, the surface textures of the leaves became rougher, and the stomas’ frequency and the pubescence length increased. Even though the plant leaves exposed to the seriously polluted region changed significantly, these plants can still grow normally and healthily. PMID:26287227

  13. 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

  14. First-principles calculations of the OH- adsorption energy on perovskite oxide

    NASA Astrophysics Data System (ADS)

    Ohzuku, Hideo; Ikeno, Hidekazu; Yamada, Ikuya; Yagi, Shunsuke

    2016-08-01

    The oxygen evolution reaction (OER) that occurs during water oxidation is of considerable importance as an essential energy conversion reaction for rechargeable metal-air batteries and direct solar water splitting. ABO3 perovskite oxides have been extensively studied because of their high catalytic OER activity. In the present study, the OH- adsorption process on the perovskite surface about different B site cations was investigated by the first-principles calculations. We concluded that the adsorption energy of SrFeO3 surface is larger than that of SrTiO3.

  15. Reservoir capacity estimates in shale plays based on experimental adsorption data

    NASA Astrophysics Data System (ADS)

    Ngo, Tan

    from different measurement techniques using representative fluids (such as CH4 and CO2) at elevated pressures, and the adsorbed density can range anywhere between the liquid and the solid state of the adsorbate. Whether these discrepancies are associated with the inherent heterogeneity of mudrocks and/or with poor data quality requires more experiments under well-controlled conditions. Nevertheless, it has been found in this study that methane GIP estimates can vary between 10-45% and 10-30%, respectively, depending on whether the free or the total amount of gas is considered. Accordingly, CO2 storage estimates range between 30-90% and 15-50%, due to the larger adsorption capacity and gas density at similar pressure and temperature conditions. A manometric system has been designed and built that allows measuring the adsorption of supercritical fluids in microporous materials. Preliminary adsorption tests have been performed using a microporous 13X zeolite and CO 2 as an adsorbing gas at a temperature of 25oC and 35oC and at pressures up to 500 psi. Under these conditions, adsorption is quantified with a precision of +/- 3%. However, relative differences up to 15-20% have been observed with respect to data published in the literature on the same adsorbent and at similar experimental conditions. While it cannot be fully explained with uncertainty analysis, this discrepancy can be reduced by improving experiment practice, thus including the application of a higher adsorbent's regeneration temperature, of longer equilibrium times and of a careful flushing of the system between the various experimental steps. Based on the results on 13X zeolite, virtual tests have been conducted to predict the performance of the manometric system to measure adsorption on less adsorbing materials, such as mudrocks. The results show that uncertainties in the estimated adsorbed amount are much more significant in shale material and they increase with increasing pressure. In fact, relative

  16. The adsorptive capacity of vapor-phase mercury chloride onto powdered activated carbon derived from waste tires

    SciTech Connect

    Hsun-Yu Lin; Chung-Shin Yuan; Chun-Hsin Wu; Chung-Hsuang Hung

    2006-11-15

    Injection of powdered activated carbon (PAC) upstream of particulate removal devices (such as electrostatic precipitator and baghouses) has been used effectively to remove hazardous air pollutants, particularly mercury containing pollutants, emitted from combustors and incinerators. Compared with commercial PACs (CPACs), an alternative PAC derived from waste tires (WPAC) was prepared for this study. The equilibrium adsorptive capacity of mercury chloride (HgCl{sub 2}) vapor onto the WPAC was further evaluated with a self-designed bench-scale adsorption column system. The adsorption temperatures investigated in the adsorption column were controlled at 25 and 150{sup o}C. The superficial velocity and residence time of the flow were 0.01 m/sec and 4 sec, respectively. The adsorption column tests were run under nitrogen gas flow. Experimental results showed that WPAC with higher Brunauer Emmett Teller (BET) surface area could adsorb more HgCl{sub 2} at room temperature. The equilibrium adsorptive capacity of HgCl{sub 2} for WPAC measured in this study was 1.49 x 10{sup -1} mg HgCl{sub 2}/g PAC at 25{sup o}C with an initial HgCl{sub 2} concentration of 25 {mu}g/m{sup 3}. With the increase of adsorption temperature {le} 150{sup o}C, the equilibrium adsorptive capacity of HgCl{sub 2} for WPAC was decreased to 1.34 x 10{sup -1} mg HgCl{sub 2}/g PAC. Furthermore, WPAC with higher sulfur contents could adsorb even more HgCl{sub 2}. It was demonstrated that the mechanisms for adsorbing HgCl{sub 2} onto WPAC were physical adsorption and chemisorption at 25 and 150{sup o}C, respectively. 35 refs., 4 figs., 4 tabs.

  17. 75 FR 26057 - Mandatory Reliability Standards for the Calculation of Available Transfer Capability, Capacity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-11

    ... Capability, Capacity Benefit Margins, Transmission Reliability Margins, Total Transfer Capability, and... Reliability Standards for the Calculation of Available Transfer Capability, Capacity Benefit Margins, Transmission Reliability Margins, Total Transfer Capability, and Existing Transmission Commitments...

  18. Adsorption of reovirus to clay minerals: effects of cation-exchange capacity, cation saturation, and surface area.

    PubMed Central

    Lipson, S M; Stotzky, G

    1983-01-01

    The adsorption of reovirus to clay minerals has been reported by several investigators, but the mechanisms defining this association have been studied only minimally. The purpose of this investigation was to elucidate the mechanisms involved with this interaction. More reovirus type 3 was adsorbed, in both distilled and synthetic estuarine water, by low concentrations of montmorillonite than by comparable concentrations of kaolinite containing a mixed complement of cations on the exchange complex. Adsorption to the clays was essentially immediate and was correlated with the cation-exchange capacity of the clays, indicating that adsorption was primarily to negatively charged sites on the clays. Adsorption was greater with low concentrations of clays in estuarine water than in distilled water, as the higher ionic strength of the estuarine water reduced the electrokinetic potential of both clay and virus particles. The addition of cations (as chloride salts) to distilled water enhanced adsorption, with divalent cations being more effective than monovalent cations and 10(-2) M resulting in more adsorption than 10(-3) M. Potassium ions suppressed reovirus adsorption to montmorillonite, probably by collapsing the clay lattices and preventing the expression of the interlayer-derived cation-exchange capacity. More virus was adsorbed by montmorillonite made homoionic to various mono-, di-, and trivalent cations (except by montmorillonite homoionic to potassium) than by comparable concentrations of kaolinite homoionic to the same cations. The sequence of the amount of adsorption to homoionic montmorillonite was Al greater than Ca greater than Mg greater than Na greater than K; the sequence of adsorption to kaolinite was Na greater than Al greater than Ca greater than Mg greater than K. The constant partition-type adsorption isotherms obtained when the clay concentration was maintained constant and the virus concentration was varied indicated that a fixed proportion of the

  19. Reservoir capacity estimates in shale plays based on experimental adsorption data

    NASA Astrophysics Data System (ADS)

    Ngo, Tan

    from different measurement techniques using representative fluids (such as CH4 and CO2) at elevated pressures, and the adsorbed density can range anywhere between the liquid and the solid state of the adsorbate. Whether these discrepancies are associated with the inherent heterogeneity of mudrocks and/or with poor data quality requires more experiments under well-controlled conditions. Nevertheless, it has been found in this study that methane GIP estimates can vary between 10-45% and 10-30%, respectively, depending on whether the free or the total amount of gas is considered. Accordingly, CO2 storage estimates range between 30-90% and 15-50%, due to the larger adsorption capacity and gas density at similar pressure and temperature conditions. A manometric system has been designed and built that allows measuring the adsorption of supercritical fluids in microporous materials. Preliminary adsorption tests have been performed using a microporous 13X zeolite and CO 2 as an adsorbing gas at a temperature of 25oC and 35oC and at pressures up to 500 psi. Under these conditions, adsorption is quantified with a precision of +/- 3%. However, relative differences up to 15-20% have been observed with respect to data published in the literature on the same adsorbent and at similar experimental conditions. While it cannot be fully explained with uncertainty analysis, this discrepancy can be reduced by improving experiment practice, thus including the application of a higher adsorbent's regeneration temperature, of longer equilibrium times and of a careful flushing of the system between the various experimental steps. Based on the results on 13X zeolite, virtual tests have been conducted to predict the performance of the manometric system to measure adsorption on less adsorbing materials, such as mudrocks. The results show that uncertainties in the estimated adsorbed amount are much more significant in shale material and they increase with increasing pressure. In fact, relative

  20. 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.

  1. Enhancing adsorption capacity of toxic malachite green dye through chemically modified breadnut peel: equilibrium, thermodynamics, kinetics and regeneration studies.

    PubMed

    Chieng, Hei Ing; Lim, Linda B L; Priyantha, Namal

    2015-01-01

    Breadnut skin, in both its unmodified (KS) and base-modified (BM-KS) forms, was investigated for its potential use as a low-cost adsorbent for the removal of toxic dye, malachite green (MG). Characterization of the adsorbents was carried out using scanning electron microscope, X-ray fluorescence and Fourier transform infra-red spectroscopy. Batch adsorption experiments, carried out under optimized conditions, for the adsorption of MG were fitted using five isotherm models (Langmuir, Freundlich, Dubinin-Radushkevich, Temkin and Sips) and six error functions to determine the best-fit model. The adsorption capacity was greatly enhanced when breadnut skin was chemically modified with NaOH, leading to an adsorption capacity of 353.0 mg g(-1), that was far superior to most reported adsorbents for the removal of MG. Thermodynamics studies indicated that the adsorption of MG was spontaneous on KS and BM-KS, and the reactions were endothermic and exothermic, respectively. Kinetics studies showed that both followed the pseudo-second order. Regeneration experiments on BM-KS indicated that its adsorption capacity was still maintained at>90% even after five cycles. It can be concluded that NaOH-modified breadfruit skin has great potential to be utilized in real-life application as a low-cost adsorbent for the removal of MG in wastewater treatment.

  2. Enhancing adsorption capacity of toxic malachite green dye through chemically modified breadnut peel: equilibrium, thermodynamics, kinetics and regeneration studies.

    PubMed

    Chieng, Hei Ing; Lim, Linda B L; Priyantha, Namal

    2015-01-01

    Breadnut skin, in both its unmodified (KS) and base-modified (BM-KS) forms, was investigated for its potential use as a low-cost adsorbent for the removal of toxic dye, malachite green (MG). Characterization of the adsorbents was carried out using scanning electron microscope, X-ray fluorescence and Fourier transform infra-red spectroscopy. Batch adsorption experiments, carried out under optimized conditions, for the adsorption of MG were fitted using five isotherm models (Langmuir, Freundlich, Dubinin-Radushkevich, Temkin and Sips) and six error functions to determine the best-fit model. The adsorption capacity was greatly enhanced when breadnut skin was chemically modified with NaOH, leading to an adsorption capacity of 353.0 mg g(-1), that was far superior to most reported adsorbents for the removal of MG. Thermodynamics studies indicated that the adsorption of MG was spontaneous on KS and BM-KS, and the reactions were endothermic and exothermic, respectively. Kinetics studies showed that both followed the pseudo-second order. Regeneration experiments on BM-KS indicated that its adsorption capacity was still maintained at>90% even after five cycles. It can be concluded that NaOH-modified breadfruit skin has great potential to be utilized in real-life application as a low-cost adsorbent for the removal of MG in wastewater treatment. PMID:25409587

  3. Preparation of a porous clay heterostructure and study of its adsorption capacity of phenol and chlorinated phenols from aqueous solutions.

    PubMed

    Arellano-Cárdenas, Sofía; Gallardo-Velázquez, Tzayhrí; Osorio-Revilla, Guillermo; López-Cortez, Ma del Socorro

    2008-01-01

    A porous clay heterostructure (PCH) from a Mexican clay was prepared and characterized, and its aqueous phenol and dichlorophenols (DCPs) adsorption capacities were studied using a batch equilibrium technique. The PCH displayed a surface area of 305.5 m2/g, 37.2 A average porous diameter, and a basal space of 23.2 A. The adsorption capacity shown by the PCH for both phenol and DCPs from water (14.5 mg/g for phenol; 48.7 mg/g for 3,4-DCP; and 45.5 mg/g for 2,5-DCP) suggests that the PCH has both hydrophobic and hydrophilic characteristics, as a result of the presence of silanol and siloxane groups formed during the pillaring and calcination of the PCH. The values of maximal adsorption capacity for dichlorophenols were higher than those reported for aluminum pillared clays and some inorgano-organo clays and comparable with some ionic exchange resins.

  4. Estimating prion adsorption capacity of soil by BioAssay of Subtracted Infectivity from Complex Solutions (BASICS).

    PubMed

    Wyckoff, A Christy; Lockwood, Krista L; Meyerett-Reid, Crystal; Michel, Brady A; Bender, Heather; VerCauteren, Kurt C; Zabel, Mark D

    2013-01-01

    Prions, the infectious agent of scrapie, chronic wasting disease and other transmissible spongiform encephalopathies, are misfolded proteins that are highly stable and resistant to degradation. Prions are known to associate with clay and other soil components, enhancing their persistence and surprisingly, transmissibility. Currently, few detection and quantification methods exist for prions in soil, hindering an understanding of prion persistence and infectivity in the environment. Variability in apparent infectious titers of prions when bound to soil has complicated attempts to quantify the binding capacity of soil for prion infectivity. Here, we quantify the prion adsorption capacity of whole, sandy loam soil (SLS) typically found in CWD endemic areas in Colorado; and purified montmorillonite clay (Mte), previously shown to bind prions, by BioAssay of Subtracted Infectivity in Complex Solutions (BASICS). We incubated prion positive 10% brain homogenate from terminally sick mice infected with the Rocky Mountain Lab strain of mouse-adapted prions (RML) with 10% SLS or Mte. After 24 hours samples were centrifuged five minutes at 200 × g and soil-free supernatant was intracerebrally inoculated into prion susceptible indicator mice. We used the number of days post inoculation to clinical disease to calculate the infectious titer remaining in the supernatant, which we subtracted from the starting titer to determine the infectious prion binding capacity of SLS and Mte. BASICS indicated SLS bound and removed ≥ 95% of infectivity. Mte bound and removed lethal doses (99.98%) of prions from inocula, effectively preventing disease in the mice. Our data reveal significant prion-binding capacity of soil and the utility of BASICS to estimate prion loads and investigate persistence and decomposition in the environment. Additionally, since Mte successfully rescued the mice from prion disease, Mte might be used for remediation and decontamination protocols.

  5. Metal and proton adsorption capacities of natural and cloned Sphagnum mosses.

    PubMed

    Gonzalez, Aridane G; Pokrovsky, Oleg S; Beike, Anna K; Reski, Ralf; Di Palma, Anna; Adamo, Paola; Giordano, Simonetta; Fernandez, J Angel

    2016-01-01

    Terrestrial mosses are commonly used as bioindicators of atmospheric pollution. However, there is a lack of standardization of the biomonitoring preparation technique and the efficiency of metal adsorption by various moss species is poorly known. This is especially true for in vitro-cultivated moss clones, which are promising candidates for a standardized moss-bag technique. We studied the adsorption of copper and zinc on naturally grown Sphagnum peat moss in comparison with in vitro-cultivated Sphagnum palustre samples in order to provide their physico-chemical characterization and to test the possibility of using cloned peat mosses as bioindicators within the protocol of moss-bag technique. We demonstrate that in vitro-grown clones of S. palustre exhibit acid-base properties similar to those of naturally grown Sphagnum samples, whereas the zinc adsorption capacity of the clones is approx. twice higher than that of the samples from the field. At the same time, the field samples adsorbed 30-50% higher amount of Cu(2+) compared to that of the clones. This contrast may be related to fine differences in the bulk chemical composition, specific surface area, morphological features, type and abundance of binding sites at the cell surfaces and in the aqueous solution of natural and cloned Sphagnum. The clones exhibited much lower concentration of most metal pollutants in their tissues relative to the natural samples thus making the former better indicators of low metal loading. Overall, in vitro-produced clones of S. palustre can be considered as an adequate, environmentally benign substitution for protected natural Sphagnum sp. samples to be used in moss-bags for atmospheric monitoring. PMID:26407060

  6. Comparative study on the adsorption capacity of raw and modified litchi pericarp for removing Cu(II) from solutions.

    PubMed

    Kong, Zhenglei; Li, Xiaochen; Tian, Jiyu; Yang, Jili; Sun, Shujuan

    2014-02-15

    The adsorption of Cu(II) onto raw litchi pericarp (LP) and modified litchi pericarp (MLP) as a function of pH, adsorbent dose and contact time, were investigated. Adsorption equilibrium isotherms, kinetics, and thermodynamics were studied to characterize the adsorption process. Leaching assays were also conducted to evaluate the potential contamination risk of LP and MLP to aqueous systems. The maximum adsorption of Cu(II) onto MLP was occurred at the pH of 6.0, adsorbent dose of 10.0 g/L, and contact time of 60 min, respectively. The adsorption process of Cu(II) onto LP and MLP were described well by both Langmuir and Freundlich isotherms, and the adsorption kinetics of Cu(II) on MLP was pseudo-second-order. Cu(II) adsorption onto LP and MLP are both exothermic, while it is spontaneous for MLP, and non-spontaneous for LP. The maximum adsorption capacity of Cu(II) onto MLP was 23.70 mg/g, which was about 2.7 times higher than that of LP. Additionally, as compared to LP, the leaching amounts of TOC, TN, and TP from MLP were significantly reduced by a percentage of 27.0%, 90.3%, and 35.3%, respectively. PMID:24473344

  7. Fiber-based adsorbents having high adsorption capacities for recovering dissolved metals and methods thereof

    DOEpatents

    Janke, Christopher J; Dai, Sheng; Oyola, Yatsandra

    2014-05-13

    A fiber-based adsorbent and a related method of manufacture are provided. The fiber-based adsorbent includes polymer fibers with grafted side chains and an increased surface area per unit weight over known fibers to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. The polymer fibers include a circular morphology in some embodiments, having a mean diameter of less than 15 microns, optionally less than about 1 micron. In other embodiments, the polymer fibers include a non-circular morphology, optionally defining multiple gear-shaped, winged-shaped or lobe-shaped projections along the length of the polymer fibers. A method for forming the fiber-based adsorbents includes irradiating high surface area polymer fibers, grafting with polymerizable reactive monomers, reacting the grafted fibers with hydroxylamine, and conditioning with an alkaline solution. High surface area fiber-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.

  8. Fiber-based adsorbents having high adsorption capacities for recovering dissolved metals and methods thereof

    DOEpatents

    Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra

    2016-09-06

    A fiber-based adsorbent and a related method of manufacture are provided. The fiber-based adsorbent includes polymer fibers with grafted side chains and an increased surface area per unit weight over known fibers to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. The polymer fibers include a circular morphology in some embodiments, having a mean diameter of less than 15 microns, optionally less than about 1 micron. In other embodiments, the polymer fibers include a non-circular morphology, optionally defining multiple gear-shaped, winged-shaped or lobe-shaped projections along the length of the polymer fibers. A method for forming the fiber-based adsorbents includes irradiating high surface area polymer fibers, grafting with polymerizable reactive monomers, reacting the grafted fibers with hydroxylamine, and conditioning with an alkaline solution. High surface area fiber-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.

  9. Porphyrin-Alkaline Earth MOFs with the Highest Adsorption Capacity for Methylene Blue.

    PubMed

    Hou, Yuxia; Sun, Junshan; Zhang, Daopeng; Qi, Dongdong; Jiang, Jianzhuang

    2016-04-25

    A series of four porphyrin-alkaline earth metal- organic frameworks [Mg(HDCPP)2 (DMF)2 ]n ⋅(H2 O)7 n (1), [Ca(HDCPP)2 (H2 O)2 ]n (DMF)1.5 n (2), [Sr(DCPP)(H2 O)(DMA)]n (3), and [Ba(DCPP)(H2 O)(DMA)]n (4) was isolated for the first time from solvothermal reaction between metal-free 5,15-di(4- carboxyphenyl)porphyrin (H2 DCPP) and alkaline earth ions. Single-crystal X-ray diffraction analysis reveals the 2D and 3D supramolecular network with periodic nanosized porosity for 1/2 and 3/4, respectively. The whole series of MOFs, in particular, compounds 1 and 2 with intrinsic low molecular formula weight, exhibit superior adsorption performance for methylene blue (MB) with excellent capture capacity as represented by the thus far highest adsorption amount of 952 mg g(-1) for 2 and good selectivity, opening a new way for the potential application of the main group metal-based MOFs. PMID:27002679

  10. Copper Accumulation, Availability and Adsorption Capacity in Sandy Soils of Vineyards with Different Cultivation Duration

    NASA Astrophysics Data System (ADS)

    Mallmann, F. J. K.; Miotto, A.; Bender, M. A.; Gubiani, E.; Rheinheimer, D. D. S.; Kaminski, J.; Ceretta, C. A.; Šimůnek, J.

    2015-12-01

    Bordeaux mixture is a copper-based (Cu) fungicide and bactericide applied in vineyards to control plant diseases. Since it is applied several times per year, it accumulates in large quantities on plants and in soil. This study evaluates the Cu accumulation in, and desorption kinetics and adsorption capability of a sandy Ultisol in a natural field and in 3 vineyards for 5 (V1), 11 (V2), and 31 (V3) years in South of Brazil. Soil samples were collected in 8 depths (0-60 cm) of all four soil profiles, which all displayed similar soil properties. The following soil properties were measured: pH, organic matter (OM), soil bulk density, Cu total concentration, and Cu desorption and adsorption curves. A two first-order reactions model and the Langmuir isotherm were fitted to the desorption and adsorption curves, respectively. An increase in the total mass of Cu in the vineyards followed a linear regression curve, with an average annual increase of 7.15 kg ha-1. Cu accumulated down to a depth of 5, 20, and 30 cm in V1, V2 and V3, respectively, with the highest Cu content reaching 138.4 mg kg-1 in the 0-5 cm soil layer of V3. Cu desorption parameters showed a high correlation with its total concentration. Approximately 57 and 19% of total Cu were immediately and slowly available, respectively, indicating a high potential for plant absorption and/or downward movement. Cu concentrations extracted by EDTA from soil layers not affected by anthropogenic Cu inputs were very low. The maximum Cu adsorption capacity of the 0-5 and 5-10 cm soil layers increased with the vineyard age, reaching concentrations higher than 900 mg kg-1. This increase was highly related to OM and pH, which both increased with cultivation duration. Despite of low clay content of these soils, there is low risk of groundwater Cu contamination for actual conditions. However, high Cu concentrations in the surface layer of the long-term vineyards could cause toxicity problems for this and for companion crops.

  11. Dissociative adsorption of water on Au/MgO/Ag(001) from first principles calculations

    NASA Astrophysics Data System (ADS)

    Nevalaita, J.; Häkkinen, H.; Honkala, K.

    2015-10-01

    The molecular and dissociative adsorption of water on a Ag-supported 1 ML, 2 ML and 3 ML-a six atomic layer-thick MgO films with a single Au adatom is investigated using density functional theory calculations. The obtained results are compared to a bulk MgO(001) surface with an Au atom. On thin films the negatively charged Au strengthens the binding of the polar water molecule due to the attractive Au-H interaction. The adsorption energy trends of OH and H with respect to the film thickness depend on an adsorption site. In the case OH or H binds atop Au on MgO/Ag(001), the adsorption becomes more exothermic with the increasing film thickness, while the reverse trend is seen when the adsorption takes place on bare MgO/Ag(001). This behavior can be explained by different bonding mechanisms identified with the Bader analysis. Interestingly, we find that the rumpling of the MgO film and the MgO-Ag interface distance correlate with the charge transfer over the thin film and the interface charge, respectively. Moreover, we employ a modified Born-Haber-cycle to analyze the effect of film thickness to the adsorption energy of isolated Au and OH species on MgO/Ag(001). The analysis shows that the attractive Coulomb interaction between the negatively charged adsorbate and the positive MgO-Ag-interface does not completely account for the weaker binding with increasing film thickness. The redox energy associated with the charge transfer from the interface to the adsorbate is more exothermic with the increasing film thickness and partly compensates the decrease in the attractive Coulomb interaction.

  12. Volumetric Interpretation of Protein Adsorption: Ion-Exchange Adsorbent Capacity, Protein pI, and Interaction Energetics

    PubMed Central

    Noh, Hyeran; Yohe, Stefan; Vogler, Erwin A.

    2008-01-01

    Adsorption of lysozyme (Lys), human serum albumin (HSA), and immunoglobulin G (IgG) to anion- and cation-exchange resins is dominated by electrostatic interactions between protein and adsorbent. The solution-depletion method of measuring adsorption shows, however, that these proteins do not irreversibly adsorb to ion-exchange surfaces, even when the charge disparity between adsorbent and protein inferred from protein pI is large. Net-positively-charged Lys (pI = 11) and net-negatively-charged HSA (pI = 5.5) adsorb so strongly to sulfopropyl sepharose (SP; a negatively-charged, strong cation exchange resin, −0.22 mmol/mL exchange capacity) that both resist displacement by net-neutral IgG (pI = 7.0) in simultaneous adsorption-competition experiments. By contrast, IgG readily displaces both Lys and HSA adsorbed either to quarternary-ammonium sepharose (Q; a positively-charged, strong anion exchanger, + 0.22 mmol/mL exchange capacity) or octadecyl sepharose (ODS, a neutral hydrophobic resin, 0 mmol/mL exchange capacity). Thus it is concluded that adsorption results do not sensibly correlate with protein pI and that pI is actually a rather poor predictor of affinity for ion-exchange surfaces. Adsorption of Lys, HSA, and IgG to ion-exchange resins from stagnant solution leads to adsorbed multi-layers, into-or-onto which IgG adsorbs in adsorption-competition experiments. Comparison of adsorption to ion-exchange resins and neutral ODS leads to the conclusion that the apparent standard free-energy-of-adsorption ΔGadso of Lys, HSA, and IgG is not large in comparison to thermal energy due to energy-compensating interactions between water, protein, and ion-exchange surfaces that leaves a small net ΔGadso. Thus water is found to control protein adsorption to a full range of substratum types spanning hydrophobic (poorly water wettable) surfaces, hydrophilic surfaces bearing relatively-weak Lewis acid/base functionalities that wet with (hydrogen bond to) water but do not

  13. Cu(II) and Zn(II) adsorption capacity of three different clay liner materials.

    PubMed

    Musso, T B; Parolo, M E; Pettinari, G; Francisca, F M

    2014-12-15

    Sorption of Cu(II) and Zn(II) on three natural clays meeting the international requirements for use as liners was evaluated by means of batch tests. The purpose of this research was to determine the retention capacities of the clays for metal cations commonly present in urban solid waste leachates. The pH and ionic strength conditions were set at values frequently found in real leachates. The changes observed in the XRD patterns and FTIR spectra upon adsorption can be considered an evidence of clay-metal electrostatic interaction. The Langmuir model was found to best describe the sorption processes, offering maximum sorption capacities from 8.16 to 56.89 mg/g for Cu(II) and from 49.59 to 103.83 mg/g for Zn(II). All samples remove more Zn(II) than Cu(II), which may be related to the different geometry of the hydrated Cu(II) cation. The total amount of metal sorption was strongly influenced by the total specific surface area, the presence of carbonates and the smectite content of the clays. In addition to their known quality as physical barriers, the adsorbed amounts obtained indicate the suitability of the tested clays to contribute to the retardation of Cu(II) and Zn(II) transport through clay liners.

  14. Synthesis, characterisation and adsorption properties of a porous copper(II) 3D coordination polymer exhibiting strong binding enthalpy and adsorption capacity for carbon dioxide.

    PubMed

    Eckold, Pierre; Gee, William J; Hill, Matthew R; Batten, Stuart R

    2012-11-21

    The synthesis and characterisation of microporous coordination polymers containing copper(II) or cobalt(II) and 2-(pyridin-4-yl)malonaldehyde (Hpma) is described and the gas adsorption properties evaluated. Single-crystal X-ray structure determinations identified the structures as [M(pma)(2)]·2X (M = Cu, 1; Co, 2; X = MeOH, MeCN), which contain 3D networks with rutile topology and continuous 1D rectangular channels with diameters ranging from 3 to 4 Å. The materials exhibit low BET surface areas of 143 m(2) g(-1), but possess large capacities for carbon dioxide capture of 14.1 wt%. The small pore channels are shown to account for this, delivering a particularly strong binding enthalpy to adsorbed CO(2) of 38 kJ mol(-1), and a very large adsorption capacity relative to the low surface area.

  15. Surface-Energetic Heterogeneity of Nanoporous Solids for CO2 and CO Adsorption: The Key to an Adsorption Capacity and Selectivity at Low Pressures.

    PubMed

    Kim, Moon Hyeon; Cho, Il Hum; Choi, Sang Ok; Lee, In Soo

    2016-05-01

    This study has been focused on surface energetic heterogeneity of zeolite (H-mordenite, "HM"), activated carbon ("RB2") and metal-organic framework family ("Z1200") materials and their isotherm features in adsorption of CO2 and CO at 25 degrees C and low pressures ≤ 850 Torr. The nanoporous solids showed not only distinctive shape of adsorption isotherms for CO2 with relatively high polarizability and quadrupole moment but also different capacities in the CO2 adsorption. These differences between the adsorbents could be well correlated with their surface nonuniformity. The most heterogeneous surfaces were found with the HM that gave the highest CO2 uptake at all pressures allowed, while the Z1200 consisted of completely homogeneous surfaces and even CO2 adsorption linearly increased with pressure. An intermediate character was indicated on the surface of RB2 and thus this sorbent possessed isotherm features between the HM and Z1200 in CO2 adsorption. Such different surface energetics was fairly consistent with changes in CO2/CO selectivity on the nanoporous adsorbents up to equilibrated pressures near 850 Torr. PMID:27483776

  16. EFFECT OF HEAT ON THE ADSORPTION CAPACITY OF AN ACTIVATED CARBON FOR DECOLORIZING/DEODORIZING YELLOW ZEIN

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The Freundlich model was evaluated for use to assess the effect of heat on the adsorption capacity of an activated carbon for decolorizing/deodorizing corn zein. Because zein protein and its color/odor components are all adsorbed by activated carbon, a method to monitor their removal was needed. Y...

  17. EFFECT OF MOLECULAR OXYGEN ON ADSORPTIVE CAPACITY AND EXTRACTION EFFICIENCY OF GRANULATED ACTIVATED CARBON FOR THREE ORTHO-SUBSTITUTED PHENOLS

    EPA Science Inventory

    Adsorptive capacity of activated carbon for several organic compounds was found to be strongly influenced by the presence of molecular oxygen. This influence is manifested by the polymerization of adsorbate on the surface of activated carbon. As a result, GAC exhibits much high...

  18. Efficient Removal of Co2+ from Aqueous Solution by 3-Aminopropyltriethoxysilane Functionalized Montmorillonite with Enhanced Adsorption Capacity.

    PubMed

    Huang, Zhujian; Wu, Pingxiao; Gong, Beini; Dai, Yaping; Chiang, Pen-Chi; Lai, Xiaolin; Yu, Guangwei

    2016-01-01

    To achieve a satisfactory removal efficiency of heavy metal ions from wastewater, silane-functionalized montmorillonite with abundant ligand-binding sites (-NH2) was synthesized as an efficient adsorbent. Ca-montmorillonite (Ca-Mt) was functionalized with 3-aminopropyl triethoxysilane (APTES) to obtain the APTES-Mt products (APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt, APTES4.0CEC-Mt) with enhanced adsorption capacity for Co2+. The physico-chemical properties of the synthesized adsorbents were characterized by spectroscopic and microscopic methods, and the results demonstrated that APTES was successfully intercalated into the gallery of Ca-Mt or grafted onto the surface of Ca-Mt through Si-O bonds. The effect of solution pH, ionic strength, temperature, initial concentrations and contact time on adsorption of Co2+ by APTES-Mt was evaluated. The results indicated that adsorption of Co2+ onto Ca-Mt, APTES1.0CEC-Mt and APTES2.0CEC-Mt can be considered to be a pseudo-second-order process. In contrast, adsorption of Co2+ onto APTES3.0CEC-Mt and APTES4.0CEC-Mt fitted well with the pseudo-first-order kinetics. The adsorption isotherms were described by the Langmuir model, and the maximum adsorption capacities of APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt and APTES4.0CEC-Mt were 25.1, 33.8, 61.6, and 61.9 mg·g-1, respectively. In addition, reaction temperature had no impact on the adsorption capacity, while both the pH and ionic strength significantly affected the adsorption process. A synergistic effect of ion exchange and coordination interactions on adsorption was observed, thereby leading to a significant enhancement of Co2+ adsorption by the composites. Thus, APTES-Mt could be a cost-effective and environmental-friendly adsorbent, with potential for treating Co2+-rich wastewater. PMID:27448094

  19. Efficient Removal of Co2+ from Aqueous Solution by 3-Aminopropyltriethoxysilane Functionalized Montmorillonite with Enhanced Adsorption Capacity.

    PubMed

    Huang, Zhujian; Wu, Pingxiao; Gong, Beini; Dai, Yaping; Chiang, Pen-Chi; Lai, Xiaolin; Yu, Guangwei

    2016-01-01

    To achieve a satisfactory removal efficiency of heavy metal ions from wastewater, silane-functionalized montmorillonite with abundant ligand-binding sites (-NH2) was synthesized as an efficient adsorbent. Ca-montmorillonite (Ca-Mt) was functionalized with 3-aminopropyl triethoxysilane (APTES) to obtain the APTES-Mt products (APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt, APTES4.0CEC-Mt) with enhanced adsorption capacity for Co2+. The physico-chemical properties of the synthesized adsorbents were characterized by spectroscopic and microscopic methods, and the results demonstrated that APTES was successfully intercalated into the gallery of Ca-Mt or grafted onto the surface of Ca-Mt through Si-O bonds. The effect of solution pH, ionic strength, temperature, initial concentrations and contact time on adsorption of Co2+ by APTES-Mt was evaluated. The results indicated that adsorption of Co2+ onto Ca-Mt, APTES1.0CEC-Mt and APTES2.0CEC-Mt can be considered to be a pseudo-second-order process. In contrast, adsorption of Co2+ onto APTES3.0CEC-Mt and APTES4.0CEC-Mt fitted well with the pseudo-first-order kinetics. The adsorption isotherms were described by the Langmuir model, and the maximum adsorption capacities of APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt and APTES4.0CEC-Mt were 25.1, 33.8, 61.6, and 61.9 mg·g-1, respectively. In addition, reaction temperature had no impact on the adsorption capacity, while both the pH and ionic strength significantly affected the adsorption process. A synergistic effect of ion exchange and coordination interactions on adsorption was observed, thereby leading to a significant enhancement of Co2+ adsorption by the composites. Thus, APTES-Mt could be a cost-effective and environmental-friendly adsorbent, with potential for treating Co2+-rich wastewater.

  20. Efficient Removal of Co2+ from Aqueous Solution by 3-Aminopropyltriethoxysilane Functionalized Montmorillonite with Enhanced Adsorption Capacity

    PubMed Central

    Huang, Zhujian; Gong, Beini; Dai, Yaping; Chiang, Pen-Chi; Lai, Xiaolin; Yu, Guangwei

    2016-01-01

    To achieve a satisfactory removal efficiency of heavy metal ions from wastewater, silane-functionalized montmorillonite with abundant ligand-binding sites (-NH2) was synthesized as an efficient adsorbent. Ca-montmorillonite (Ca-Mt) was functionalized with 3-aminopropyl triethoxysilane (APTES) to obtain the APTES-Mt products (APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt, APTES4.0CEC-Mt) with enhanced adsorption capacity for Co2+. The physico-chemical properties of the synthesized adsorbents were characterized by spectroscopic and microscopic methods, and the results demonstrated that APTES was successfully intercalated into the gallery of Ca-Mt or grafted onto the surface of Ca-Mt through Si-O bonds. The effect of solution pH, ionic strength, temperature, initial concentrations and contact time on adsorption of Co2+ by APTES-Mt was evaluated. The results indicated that adsorption of Co2+ onto Ca-Mt, APTES1.0CEC-Mt and APTES2.0CEC-Mt can be considered to be a pseudo-second-order process. In contrast, adsorption of Co2+ onto APTES3.0CEC-Mt and APTES4.0CEC-Mt fitted well with the pseudo-first-order kinetics. The adsorption isotherms were described by the Langmuir model, and the maximum adsorption capacities of APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt and APTES4.0CEC-Mt were 25.1, 33.8, 61.6, and 61.9 mg·g-1, respectively. In addition, reaction temperature had no impact on the adsorption capacity, while both the pH and ionic strength significantly affected the adsorption process. A synergistic effect of ion exchange and coordination interactions on adsorption was observed, thereby leading to a significant enhancement of Co2+ adsorption by the composites. Thus, APTES-Mt could be a cost-effective and environmental-friendly adsorbent, with potential for treating Co2+-rich wastewater. PMID:27448094

  1. Understanding the Adsorption of PFOA on MIL-101(Cr)-Based Anionic-Exchange Metal-Organic Frameworks: Comparing DFT Calculations with Aqueous Sorption Experiments.

    PubMed

    Liu, Kai; Zhang, Siyu; Hu, Xiyue; Zhang, Kunyang; Roy, Ajay; Yu, Gang

    2015-07-21

    To examine the effects of different functionalization methods on adsorption behavior, anionic-exchange MIL-101(Cr) metal-organic frameworks (MOFs) were synthesized using preassembled modification (PAM) and postsynthetic modification (PSM) methods. Perfluorooctanoic acid (PFOA) adsorption results indicated that the maximum PFOA adsorption capacity was 1.19 and 1.89 mmol g(-1) for anionic-exchange MIL-101(Cr) prepared by PAM and PSM, respectively. The sorption equilibrium was rapidly reached within 60 min. Our results indicated that PSM is a better modification technique for introducing functional groups onto MOFs for adsorptive removal because PAM places functional groups onto the aperture of the nanopore, which hinders the entrance of organic contaminants. Our experimental results and the results of complementary density functional theory calculations revealed that in addition to the anion-exchange mechanism, the major PFOA adsorption mechanism is a combination of Lewis acid/base complexation between PFOA and Cr(III) and electrostatic interaction between PFOA and the protonated carboxyl groups of the bdc (terephthalic acid) linker. PMID:26066631

  2. Understanding the Adsorption of PFOA on MIL-101(Cr)-Based Anionic-Exchange Metal-Organic Frameworks: Comparing DFT Calculations with Aqueous Sorption Experiments.

    PubMed

    Liu, Kai; Zhang, Siyu; Hu, Xiyue; Zhang, Kunyang; Roy, Ajay; Yu, Gang

    2015-07-21

    To examine the effects of different functionalization methods on adsorption behavior, anionic-exchange MIL-101(Cr) metal-organic frameworks (MOFs) were synthesized using preassembled modification (PAM) and postsynthetic modification (PSM) methods. Perfluorooctanoic acid (PFOA) adsorption results indicated that the maximum PFOA adsorption capacity was 1.19 and 1.89 mmol g(-1) for anionic-exchange MIL-101(Cr) prepared by PAM and PSM, respectively. The sorption equilibrium was rapidly reached within 60 min. Our results indicated that PSM is a better modification technique for introducing functional groups onto MOFs for adsorptive removal because PAM places functional groups onto the aperture of the nanopore, which hinders the entrance of organic contaminants. Our experimental results and the results of complementary density functional theory calculations revealed that in addition to the anion-exchange mechanism, the major PFOA adsorption mechanism is a combination of Lewis acid/base complexation between PFOA and Cr(III) and electrostatic interaction between PFOA and the protonated carboxyl groups of the bdc (terephthalic acid) linker.

  3. First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

    NASA Astrophysics Data System (ADS)

    Sánchez-Ochoa, F.; Cocoletzi, Gregorio H.; Canto, Gabriel I.; Takeuchi, Noboru

    2014-06-01

    We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that the encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital-lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.

  4. First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

    SciTech Connect

    Sánchez-Ochoa, F. Cocoletzi, Gregorio H.; Canto, Gabriel I.; Takeuchi, Noboru

    2014-06-07

    We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that the encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital–lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.

  5. Protein adsorption to poly(ethylenimine)-modified Sepharose FF: I. a critical ionic capacity for drastically enhanced capacity and uptake kinetics.

    PubMed

    Yu, Lin-Ling; Tao, Shi-Peng; Dong, Xiao-Yan; Sun, Yan

    2013-08-30

    To explore the details of protein uptake to polymer-grafted ion exchangers, Sepharose FF was modified with poly(ethylenimine) (PEI) to prepare anion exchanger of 10 different ionic capacities (ICs, 100-1220mmol/L). Adsorption equilibria and kinetics of bovine serum albumin (BSA) were then studied. It is found that ionic capacity, i.e., the coupling density of PEI, had significant effect on both adsorption capacity (qm) and effective protein diffusivity (De). With increasing ionic capacity, the qm value increased rapidly at IC<260mmol/L and then increased slowly till reaching a plateau at IC=600mmol/L. In the IC range of 100-600mmol/L, however, the De values kept at a low level (De/D0<0.07); it first decreased from 0.05±0.01 at IC=100mmol/L to 0.01±0.01 at IC=260mmol/L and then increased to 0.06±0.01 at IC=600mmol/L. Thereafter, sharp increases of the qm and De values [36% (from 201 to 273mg/mL) and 670% (from 0.06±0.01 to 0.49±0.04), respectively] were observed in the narrow range of IC from 600 to 740mmol/L. Finally, at IC>740mmol/L, the qm value decreased significantly while the De value increased moderately with increasing the IC. The results indicate that PEI chains played an important role in protein adsorption and transport. In brief, there was a critical IC (cIC) or PEI chain density, above which protein adsorption and transport behaviors changed drastically. The cIC was identified to be about 600mmol/L. Estimation of PEI grafting-layer thickness suggests that PEI chains formed an extended three-dimensional grafting-layer at IC>cIC, which provided high flexibility as well as accessibility of the chains for protein binding. Therefore, at IC>cIC, the adjacent PEI chains became close and flexible enough, leading to facilitated transport of adsorbed protein molecules by the interactions of neighboring chains mediated by the bound molecules. It is regarded as "chain delivery" effect. At the same time, improved accessibility of binding sites led the

  6. Effect of different carbon nanotubes on cadmium toxicity to Daphnia magna: The role of catalyst impurities and adsorption capacity.

    PubMed

    Wang, Xinghao; Qu, Ruijuan; Liu, Jiaoqin; Wei, Zhongbo; Wang, Liansheng; Yang, Shaogui; Huang, Qingguo; Wang, Zunyao

    2016-01-01

    Experiments were conducted to investigate the effect of four different carbon nanotubes single- and multi-walled carbon nanotubes (SWCNTs and MWCNTs) and hydroxylated and carboxylated multi-walled carbon nanotubes (OH-MWCNTs and COOH-MWCNTs) on Cd toxicity to the aquatic organism Daphnia magna. The acute toxicity results indicated that all CNTs could enhance the toxicity of Cd to D. magna. Furthermore, the filtrate toxicity and adsorption tests showed that the toxicity-increasing effect of SWCNTs and MWCNTs in the overall system was mainly caused by catalysts impurities from the pristine CNTs, whereas the greater adsorption of Cd onto OH-MWCNTs (30.52 mg/g) and COOH-MWCNTs (24.93 mg/g) was the key factor contributing to the enhanced toxicity. This result raised a concern that the metal catalyst impurities, adsorption capacities, and accumulation of waterborne CNTs were responsible for the toxicity of Cd to aquatic organism.

  7. Characterization of the cation-binding capacity of a potassium-adsorption filter used in red blood cell transfusion.

    PubMed

    Suzuki, Takao; Muto, Shigeaki; Miyata, Yukio; Maeda, Takao; Odate, Takayuki; Shimanaka, Kimio; Kusano, Eiji

    2015-06-01

    A K(+) -adsorption filter was developed to exchange K(+) in the supernatant of stored irradiated red blood cells with Na(+) . To date, however, the filter's adsorption capacity for K(+) has not been fully evaluated. Therefore, we characterized the cation-binding capacity of this filter. Artificial solutions containing various cations were continuously passed through the filter in 30 mL of sodium polystyrene sulfonate at 10 mL/min using an infusion pump at room temperature. The cation concentrations were measured before and during filtration. When a single solution containing K(+) , Li(+) , H(+) , Mg(2+) , Ca(2+) , or Al(3+) was continuously passed through the filter, the filter adsorbed K(+) and the other cations in exchange for Na(+) in direct proportion to the valence number. The order of affinity for cation adsorption to the filter was Ca(2+) >Mg(2+) >K(+) >H(+) >Li(+) . In K(+) -saturated conditions, the filter also adsorbed Na(+) . After complete adsorption of these cations on the filter, their concentration in the effluent increased in a sigmoidal manner over time. Cations that were bound to the filter were released if a second cation was passed through the filter, despite the different affinities of the two cations. The ability of the filter to bind cations, especially K(+) , should be helpful when it is used for red blood cell transfusion at the bedside. The filter may also be useful to gain a better understanding of the pharmacological properties of sodium polystyrene sulfonate.

  8. Water adsorption on O(2x2)/Ru(0001) from STM experiments andfirst-principles calculations

    SciTech Connect

    Cabrera-Sanfelix, P.; Sanchez-Portal, D.; Mugarza, A.; Shimizu,T.K.; Salmeron, M.; Arnau, A.

    2007-10-15

    We present a combined theoretical and experimental study of water adsorption on Ru(0001) pre-covered with 0.25 monolayers (ML) of oxygen forming a (2 x 2) structure. Several structures were analyzed by means of Density Functional Theory calculations for which STM simulations were performed and compared with experimental data. Up to 0.25 monolayers the molecules bind to the exposed Ru atoms of the 2 x 2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing towards the chemisorbed O atoms of the 2 x 2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is {approx}220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.

  9. Methane and carbon dioxide adsorption capacity of bituminous coals from the Ostrava-Karvina Coal District, Upper Silesian Basin, Czech Republic

    NASA Astrophysics Data System (ADS)

    Weniger, P.; Busch, A.; Krooss, B. M.; Francu, J.; Francu, E.

    2009-04-01

    In the context of a joint Czech-German project, experimental and analytical methods are being applied to improve the understanding of compositional variation of coal-related gas in the SW part of the Upper Silesian Basin (Czech Republic). According to present understanding, the gas composition is controlled by generation (thermal vs. microbial), migration and adsorption/desorption processes. In particular the effects of the sorption processes on the chemical and isotopic composition of coal gases are only poorly explored. During the first stage of this project, the gas adsorption capacity has been determined for coal samples representing the paralic Ostrava Formation (Namurian A) and the limnic Karviná Formation (Namurian B-C). For this purpose, high pressure adsorption isotherms have been measured for methane and carbon dioxide on medium and low volatile bituminous coal (VRr 1.2-1.8%) from the production face of two collieries in the study area. Adsorption isotherms have been measured for pressures up to 25 MPa for CO2 and up to 17 MPa for methane at 20˚ C and 45˚ C. Isotherms were measured on dry, moisture-equilibrated and "as received" samples (moisture content: 0.5-1.7%, mineral-matter-free) using a manometric method. Sorption capacities for CH4 at 45˚ C ranged from 18 to 27 Std. cm3/g (0.7 to 1.1 mmol/g) coal, dry ash-free (daf), showing an increase of sorption capacity with increasing coal rank. For CO2, sorption capacities were generally higher than for methane, ranging from 35-40 Std. cm3/g (1.4-1.7 mmol/g) coal (daf). Equilibrium moisture contents, determined by a modified ASTM method, were significantly higher than the "as received" moisture. Sorption capacities measured on moisture-equilibrated samples were generally lower than those measured on dry or "as received" samples. Methane excess sorption isotherms show a type I Langmuir form and could be approximated using the Langmuir function. Excess sorption isotherms for CO2 show a decrease in

  10. Novel hollow microspheres of hierarchical zinc-aluminum layered double hydroxides and their enhanced adsorption capacity for phosphate in water.

    PubMed

    Zhou, Jiabin; Yang, Siliang; Yu, Jiaguo; Shu, Zhan

    2011-09-15

    Hollow microspheres of hierarchical Zn-Al layered double hydroxides (LDHs) were synthesized by a simple hydrothermal method using urea as precipitating agent. The morphology and microstructure of the as-prepared samples were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), nitrogen adsorption-desorption isotherms and fourier transform infrared (FTIR) spectroscopy. It was found that the morphology of hierarchical Zn-Al LDHs can be tuned from irregular platelets to hollow microspheres by simply varying concentrations of urea. The effects of initial phosphate concentration and contact time on phosphate adsorption using various Zn-Al LDHs and their calcined products (LDOs) were investigated from batch tests. Our results indicate that the equilibrium adsorption data were best fitted by Langmuir isothermal model, with the maximum adsorption capacity of 54.1-232 mg/g; adsorption kinetics follows the pseudo-second-order kinetic equation and intra-particle diffusion model. In addition, Zn-Al LDOs are shown to be effective adsorbents for removing phosphate from aqueous solutions due to their hierarchical porous structures and high specific surface areas.

  11. 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.

  12. 40 CFR Appendix D to Part 72 - Calculation of Potential Electric Output Capacity

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 17 2013-07-01 2013-07-01 false Calculation of Potential Electric Output Capacity D Appendix D to Part 72 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Pt. 72, App. D Appendix D to Part 72—Calculation...

  13. 40 CFR Appendix D to Part 72 - Calculation of Potential Electric Output Capacity

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Calculation of Potential Electric Output Capacity D Appendix D to Part 72 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) PERMITS REGULATION Pt. 72, App. D Appendix D to Part 72—Calculation...

  14. Adsorption orientation and STM imaging of meta-benzyne resolved by scanning tunnelling microscopy and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Simic-Milosevic, Violeta; Bocquet, Marie-Laure; Morgenstern, Karina

    2009-08-01

    Dissociative adsorption of doubly substituted benzene molecules leads to a molecule with two missing hydrogen atoms. We use scanning tunnelling microscopy at 5 K and density functional theory to investigate these benzyne molecules on Cu(1 1 1). Benzyne is either imaged as a depression, as a ring-shaped protrusion, or as a circular protrusion at different tunnelling parameters. Submolecular resolution and ab initio calculations give information on the adsorption properties about the in-situ formed biradical species.

  15. 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.

  16. Adsorption and growth morphology of rare-earth metals on graphene studied by ab initio calculations and scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Liu, Xiaojie; Wang, C. Z.; Hupalo, M.; Yao, Y. X.; Tringides, M. C.; Lu, W. C.; Ho, K. M.

    2010-12-01

    Adsorption of rare-earth (RE) adatoms (Nd, Gd, Eu, and Yb) on graphene was studied by first-principles calculations based on the density-functional theory. The calculations show that the hollow site of graphene is the energetically favorable adsorption site for all the RE adatoms studied. The adsorption energies and diffusion barriers of Nd and Gd on graphene are found to be larger than those of Eu and Yb. Comparison with scanning tunneling microscopy experiments for Gd and Eu epitaxially grown on graphene confirms these calculated adsorption and barrier differences, since fractal-like islands are observed for Gd and flat-topped crystalline islands for Eu. The formation of flat Eu islands on graphene can be attributed to its low diffusion barrier and relatively larger ratio of adsorption energy to its bulk cohesive energy. The interactions between the Nd and Gd adatoms and graphene cause noticeable in-plane lattice distortions in the graphene layer. Adsorption of the RE adatoms on graphene also induces significant electric dipole and magnetic moments.

  17. Effects of Igneous Intrusion on Microporosity and Gas Adsorption Capacity of Coals in the Haizi Mine, China

    PubMed Central

    2014-01-01

    This paper describes the effects of igneous intrusions on pore structure and adsorption capacity of the Permian coals in the Huaibei Coalfield, China. Twelve coal samples were obtained at different distances from a ~120 m extremely thick sill. Comparisons were made between unaltered and heat-affected coals using geochemical data, pore-fracture characteristics, and adsorption properties. Thermal alteration occurs down to ~1.3 × sill thickness. Approaching the sill, the vitrinite reflectance (Ro) increased from 2.30% to 2.78%, forming devolatilization vacuoles and a fine mosaic texture. Volatile matter (VM) decreased from 17.6% to 10.0% and the moisture decreased from 3.0% to 1.6%. With decreasing distance to the sill, the micropore volumes initially increased from 0.0054 cm3/g to a maximum of 0.0146 cm3/g and then decreased to 0.0079 cm3/g. The results show that the thermal evolution of the sill obviously changed the coal geochemistry and increased the micropore volume and adsorption capacity of heat-affected coal (60–160 m from the sill) compared with the unaltered coals. The trap effect of the sill prevented the high-pressure gas from being released, forming gas pocket. Mining activities near the sill created a low pressure zone leading to the rapid accumulation of methane and gas outbursts in the Haizi Mine. PMID:24723841

  18. Effects of igneous intrusion on microporosity and gas adsorption capacity of coals in the Haizi Mine, China.

    PubMed

    Jiang, Jingyu; Cheng, Yuanping

    2014-01-01

    This paper describes the effects of igneous intrusions on pore structure and adsorption capacity of the Permian coals in the Huaibei Coalfield, China. Twelve coal samples were obtained at different distances from a ~120 m extremely thick sill. Comparisons were made between unaltered and heat-affected coals using geochemical data, pore-fracture characteristics, and adsorption properties. Thermal alteration occurs down to ~1.3 × sill thickness. Approaching the sill, the vitrinite reflectance (R(o)) increased from 2.30% to 2.78%, forming devolatilization vacuoles and a fine mosaic texture. Volatile matter (VM) decreased from 17.6% to 10.0% and the moisture decreased from 3.0% to 1.6%. With decreasing distance to the sill, the micropore volumes initially increased from 0.0054 cm(3)/g to a maximum of 0.0146 cm(3)/g and then decreased to 0.0079 cm(3)/g. The results show that the thermal evolution of the sill obviously changed the coal geochemistry and increased the micropore volume and adsorption capacity of heat-affected coal (60-160 m from the sill) compared with the unaltered coals. The trap effect of the sill prevented the high-pressure gas from being released, forming gas pocket. Mining activities near the sill created a low pressure zone leading to the rapid accumulation of methane and gas outbursts in the Haizi Mine.

  19. Effects of igneous intrusion on microporosity and gas adsorption capacity of coals in the Haizi Mine, China.

    PubMed

    Jiang, Jingyu; Cheng, Yuanping

    2014-01-01

    This paper describes the effects of igneous intrusions on pore structure and adsorption capacity of the Permian coals in the Huaibei Coalfield, China. Twelve coal samples were obtained at different distances from a ~120 m extremely thick sill. Comparisons were made between unaltered and heat-affected coals using geochemical data, pore-fracture characteristics, and adsorption properties. Thermal alteration occurs down to ~1.3 × sill thickness. Approaching the sill, the vitrinite reflectance (R(o)) increased from 2.30% to 2.78%, forming devolatilization vacuoles and a fine mosaic texture. Volatile matter (VM) decreased from 17.6% to 10.0% and the moisture decreased from 3.0% to 1.6%. With decreasing distance to the sill, the micropore volumes initially increased from 0.0054 cm(3)/g to a maximum of 0.0146 cm(3)/g and then decreased to 0.0079 cm(3)/g. The results show that the thermal evolution of the sill obviously changed the coal geochemistry and increased the micropore volume and adsorption capacity of heat-affected coal (60-160 m from the sill) compared with the unaltered coals. The trap effect of the sill prevented the high-pressure gas from being released, forming gas pocket. Mining activities near the sill created a low pressure zone leading to the rapid accumulation of methane and gas outbursts in the Haizi Mine. PMID:24723841

  20. [Ecological footprint calculation and development capacity analysis of China in 1999].

    PubMed

    Xu, Zhongmin; Zhang, Zhiqiang; Cheng, Guodong; Chen, Dongjing

    2003-02-01

    The ecological footprint method put forward and improved by William Rees and Mathis Wackernagel presents a methodologically simple but integrated framework for national natural capital accounting, which is capable of measuring the impact of Human's consumption on ecosystem. Based on the ecological footprint theory and calculation method, a flow network analysis method was introduced to illuminate the structure of complex ecological economic system, and the relationship among ecological footprint, diversity and development capacity was analyzed. In this paper, the ecological footprints of China and its provinces was calculated and compared with the national and local ecological carrying capacity. The results showed that the ecological footprints of China and most of its provinces were beyond the available ecological capacity, and China and its most provinces run 'national or regional ecological deficit'. In case of China, the national ecological deficit was 0.645 hm2 per cap in 1999. Secondly, we introduced a flow network analysis method, taking various ecological productive area as note, and adopted Ulanowicz's development capacity formula to analyze the relationship among ecological footprint diversity, development capacity and output. The results demonstrated that Ulanowicz's development capacity was a good predictor of economic system output. At the same time, two distinct ways to change development capacity were produced. Increasing ecological footprint or increasing ecological footprint's diversity would both increase development capacity. Due to the fact that the ecological footprints had already been beyond bio-capacities, the only way to increase development capacity was to increase ecological footprint's diversity. The positive relationship between ecological footprint diversity and resources utilization efficiency demonstrated that there was no conflict between increasing ecological footprint's diversity and reducing footprints while not comprising our

  1. [Ecological footprint calculation and development capacity analysis of China in 1999].

    PubMed

    Xu, Zhongmin; Zhang, Zhiqiang; Cheng, Guodong; Chen, Dongjing

    2003-02-01

    The ecological footprint method put forward and improved by William Rees and Mathis Wackernagel presents a methodologically simple but integrated framework for national natural capital accounting, which is capable of measuring the impact of Human's consumption on ecosystem. Based on the ecological footprint theory and calculation method, a flow network analysis method was introduced to illuminate the structure of complex ecological economic system, and the relationship among ecological footprint, diversity and development capacity was analyzed. In this paper, the ecological footprints of China and its provinces was calculated and compared with the national and local ecological carrying capacity. The results showed that the ecological footprints of China and most of its provinces were beyond the available ecological capacity, and China and its most provinces run 'national or regional ecological deficit'. In case of China, the national ecological deficit was 0.645 hm2 per cap in 1999. Secondly, we introduced a flow network analysis method, taking various ecological productive area as note, and adopted Ulanowicz's development capacity formula to analyze the relationship among ecological footprint diversity, development capacity and output. The results demonstrated that Ulanowicz's development capacity was a good predictor of economic system output. At the same time, two distinct ways to change development capacity were produced. Increasing ecological footprint or increasing ecological footprint's diversity would both increase development capacity. Due to the fact that the ecological footprints had already been beyond bio-capacities, the only way to increase development capacity was to increase ecological footprint's diversity. The positive relationship between ecological footprint diversity and resources utilization efficiency demonstrated that there was no conflict between increasing ecological footprint's diversity and reducing footprints while not comprising our

  2. Age-dependent degradation of the protein adsorption capacity of titanium.

    PubMed

    Hori, N; Att, W; Ueno, T; Sato, N; Yamada, M; Saruwatari, L; Suzuki, T; Ogawa, T

    2009-07-01

    Reported bone-implant contact percentages are far below the ideal 100%. We tested a hypothesis that the protein adsorption capability of titanium, which is critical to the process of osseointegration, changes over time before its use. Machined, acid-etched, and sandblasted surfaces were prepared and stored under dark ambient conditions for 3 days, 1 week, or 4 weeks. For all surfaces, protein adsorption decreased as the storage time increased, and their decreasing rates were dependent on titanium topography. After 4 weeks, the amounts of albumin and fibronectin adsorbed by the acid-etched surface were only 20% and 35%, respectively, of that adsorbed by the fresh surface after 2 hours of incubation, and remained substantially low even after 24 hours. This time-dependent degradation in protein adsorption of titanium correlated with its naturally decreasing hydrophilicity, which was not observed for the nickel and chromium surfaces, indicating a titanium-specific biological aging.

  3. 2,4-D adsorption to biochars: effect of preparation conditions on equilibrium adsorption capacity and comparison with commercial activated carbon literature data.

    PubMed

    Kearns, J P; Wellborn, L S; Summers, R S; Knappe, D R U

    2014-10-01

    Batch isotherm experiments were conducted with chars to study adsorption of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D). Chars generated from corncobs, bamboo and wood chips in a laboratory pyrolyzer at 400-700 °C were compared with traditional kiln charcoals collected from villages in S/SE Asia and with activated carbons (ACs). 2,4-D uptake by laboratory chars obtained from bamboo and wood chips after 14 h of pyrolysis at 700 °C, from wood chips after 96 h of pyrolysis at 600 °C, and one of the field-collected chars (basudha) was comparable to ACs. H:C and O:C ratios declined with pyrolysis temperature and duration while surface area increased to >500 m(2)/g. Increasing pyrolysis intensity by increasing temperature and/or duration of heating was found to positively influence adsorption capacity yield (mg(2,4-D/g(feedstock))) over the range of conditions studied. Economic analysis showed that high temperature chars can be a cost-effective alternative to ACs for water treatment applications.

  4. 2,4-D adsorption to biochars: effect of preparation conditions on equilibrium adsorption capacity and comparison with commercial activated carbon literature data.

    PubMed

    Kearns, J P; Wellborn, L S; Summers, R S; Knappe, D R U

    2014-10-01

    Batch isotherm experiments were conducted with chars to study adsorption of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D). Chars generated from corncobs, bamboo and wood chips in a laboratory pyrolyzer at 400-700 °C were compared with traditional kiln charcoals collected from villages in S/SE Asia and with activated carbons (ACs). 2,4-D uptake by laboratory chars obtained from bamboo and wood chips after 14 h of pyrolysis at 700 °C, from wood chips after 96 h of pyrolysis at 600 °C, and one of the field-collected chars (basudha) was comparable to ACs. H:C and O:C ratios declined with pyrolysis temperature and duration while surface area increased to >500 m(2)/g. Increasing pyrolysis intensity by increasing temperature and/or duration of heating was found to positively influence adsorption capacity yield (mg(2,4-D/g(feedstock))) over the range of conditions studied. Economic analysis showed that high temperature chars can be a cost-effective alternative to ACs for water treatment applications. PMID:24934321

  5. Preparation of porous diatomite-templated carbons with large adsorption capacity and mesoporous zeolite K-H as a byproduct.

    PubMed

    Liu, Dong; Yuan, Weiwei; Deng, Liangliang; Yu, Wenbin; Sun, Hongjuan; Yuan, Peng

    2014-06-15

    In this study, KOH activation was performed to enhance the porosity of the diatomite-templated carbon and to increase its adsorption capacity of methylene blue (MB). In addition to serving as the activation agent, KOH was also used as the etchant to remove the diatomite templates. Zeolite K-H was synthesized as a byproduct via utilization of the resultant silicon- and potassium-containing solutions created from the KOH etching of the diatomite templates. The obtained diatomite-based carbons were composed of macroporous carbon pillars and tubes, which were derived from the replication of the diatomite templates and were well preserved after KOH activation. The abundant micropores in the walls of the carbon pillars and tubes were derived from the break and reconfiguration of carbon films during both the removal of the diatomite templates and KOH activation. Compared with the original diatomite-templated carbons and CO2-activated carbons, the KOH-activated carbons had much higher specific surface areas (988 m(2)/g) and pore volumes (0.675 cm(3)/g). Moreover, the KOH-activated carbons possessed larger MB adsorption capacity (the maximum Langmuir adsorption capacity: 645.2 mg/g) than those of the original carbons and CO2-activated carbons. These results showed that KOH activation was a high effective activation method. The zeolite K-H byproduct was obtained by utilizing the silicon- and potassium-containing solution as the silicon and potassium sources. The zeolite exhibited a stick-like morphology and possessed nanosized particles with a mesopore-predominant porous structure which was observed by TEM for the first time.

  6. PREDICTING THE ADSORPTION CAPACITY OF ACTIVATED CARBON FOR ORGANIC CONTAMINANTS FROM ADSORBENT AND ADSORBATE PROPERTIES

    EPA Science Inventory

    A quantitative structure-property relationship (QSPR) was developed and combined with the Polanyi-Dubinin-Manes model to predict adsorption isotherms of emerging contaminants on activated carbons with a wide range of physico-chemical properties. Affinity coefficients (βl

  7. Comparison between the loading capacities of columns packed with partially and totally porous fine particles. What is the effective surface area available for adsorption?

    PubMed

    Gritti, Fabrice; Guiochon, Georges

    2007-12-28

    The adsorption isotherms of phenol, caffeine, insulin, and lysozyme were measured on two C(18)-bonded silica columns. The first one was packed with classical totally porous particles (3 microm Luna(2)-C(18)from Phenomenex, Torrance, CA, USA), the second one with shell particles (2.7 microm Halo-C(18) from Advanced Materials Technology, Wilmington, DE, USA). The measurements were made at room temperature (T=295+/-1K), using mainly frontal analysis (FA) and also elution by characteristic points (FACP) when necessary. The adsorption energy distributions (AEDs) were estimated by the iterative numerical expectation-maximization (EM) procedure and served to justify the choice of the best adsorption isotherm model for each compound. The best isotherm parameters were derived from either the best fit of the experimental data to a multi-Langmuir isotherm model (MLRA) or from the AED results (equilibrium constants and saturation capacities), when the convergence of the EM program was achieved. The experiments show than the loading capacity of the Luna column is more than twice that of the Halo column for low-molecular-weight compounds. This result was expected; it is in good agreement with the values of the accessible surface area of these two materials, which were calculated from the pore size volume distributions. The pore size volume distributions are validated by the excellent agreement between the calculated and measured exclusion volumes of polystyrene standards by inverse size exclusion chromatography (ISEC). In contrast, the loading capacity ratio of the two columns is 1.5 or less with insulin and lysozyme. This is due to a significant exclusion of these two proteins from the internal pore volumes of the two packing materials. This result raises the problem of the determination of the effective surface area of the packing material, particularly in the case of proteins. This area is about 40 and 30% of the total surface area for insulin and for lysozyme, respectively

  8. Surface heterogeneity of C{sub 60} as studied by infrared spectroscopy of adsorbed CO and adsorption potential calculations

    SciTech Connect

    Folman, M.; Fastow, M.; Kozirovski, Y.

    1997-03-05

    In our recent investigation of the IR spectrum of CO physically adsorbed on C{sub 60} films, two well-resolved absorption bands at 2135 and 2128 cm{sup -1} were found, suggesting that the molecule is adsorbed on two different sites. To determine the nature of these adsorption sites, calculations of adsorption potentials and spectral shifts for the CO/C{sub 60} system were performed. The calculations were done for the fcc (100), fcc (111) hcp (001), and hcp (111) surface planes. In the calculations the 6-exponential and the Lennard-Jones potentials were used. A number of adsorption sites were chosen. These included the void space between four, three, and two neighboring C{sub 60} molecules and the center of the hexagon and the pentagon on the C{sub 60} surface. The calculated potentials and spectral shifts clearly indicate that adsorption sites in the voids between the C{sub 60} molecules are energetically preferred over sites on top of single C{sub 60} molecules. Comparison is made between results obtained with the two potentials and with results obtained previously with the two other carbon allotropes: graphite and diamond. 11 refs., 4 figs., 3 tabs.

  9. Evaluation of phosphorus adsorption capacity of sesame straw biochar on aqueous solution: influence of activation methods and pyrolysis temperatures.

    PubMed

    Park, J H; Ok, Y S; Kim, S H; Cho, J S; Heo, J S; Delaune, R D; Seo, D C

    2015-12-01

    The phosphorus (P) adsorption characteristic of sesame straw biochar prepared with different activation agents and pyrolysis temperatures was evaluated. Between 0.109 and 0.300 mg L(-1) in the form of inorganic phosphate was released from raw sesame straw biochar in the first 1 h. The release of phosphate was significantly enhanced from 62.6 to 168.2 mg g(-1) as the pyrolysis temperature increased. Therefore, sesame straw biochar cannot be used as an adsorbent for P removal without change in the physicochemical characteristics. To increase the P adsorption of biochar in aqueous solution, various activation agents and pyrolysis temperatures were applied. The amount of P adsorbed from aqueous solution by biochar activated using different activation agents appeared in the order ZnCl2 (9.675 mg g(-1)) > MgO (8.669 mg g(-1)) ⋙ 0.1N-HCl > 0.1N-H2SO4 > K2SO4 ≥ KOH ≥ 0.1N-H3PO4, showing ZnCl2 to be the optimum activation agent. Higher P was adsorbed by the biochar activated using ZnCl2 under different pyrolysis temperatures in the order 600 °C > 500 °C > 400 °C > 300 °C. Finally, the amount of adsorbed P by activated biochar at different ratios of biochar to ZnCl2 appeared in the order 1:3 ≒ 1:1 > 3:1. As a result, the optimum ratio of biochar to ZnCl2 and pyrolysis temperature were found to be 1:1 and 600 °C for P adsorption, respectively. The maximum P adsorption capacity by activated biochar using ZnCl2 (15,460 mg kg(-1)) was higher than that of typical biochar, as determined by the Langmuir adsorption isotherm. Therefore, the ZnCl2 activation of sesame straw biochar was suitable for the preparation of activated biochar for P adsorption.

  10. Effects of sulfur impregnation temperature on the properties and mercury adsorption capacities of activated carbon fibers (ACFs).

    PubMed

    Hsi, H C; Rood, M J; Rostam-Abadi, M; Chen, S; Chang, R

    2001-07-01

    Laboratory studies were conducted to determine the role of sulfur functional groups and micropore surface area of carbon-based adsorbents on the adsorption of Hg0 from simulated coal combustion flue gases. In this study, raw activated carbon fibers that are microporous (ACF-20) were impregnated with elemental sulfur between 250 and 650 degrees C. The resulting samples were saturated with respect to sulfur content. Total sulfur content of the sulfur impregnated ACF samples decreased with increasing impregnation temperatures from 250 and 500 degrees C and then remained constant to 650 degrees C. Results from sulfur K-edge X-ray absorption near-edge structure (S-XANES) spectroscopy showed that sulfur impregnated on the ACF samples was in both elemental and organic forms. As sulfur impregnation temperature increased, however, the relative amounts of elemental sulfur decreased with a concomitant increase in the amount of organic sulfur. Thermal analyses and mass spectrometry revealed that sulfur functional groups formed at higher impregnation temperatures were more thermally stable. In general, sulfur impregnation decreased surface area and increased equilibrium Hg0 adsorption capacity when compared to the raw ACF sample. The ACF sample treated with sulfur at 400 degrees C had a surface area of only 94 m2/g compared to the raw ACF sample's surface area of 1971 m2/g, but at least 86% of this sample's surface area existed as micropores and it had the largest equilibrium Hg0 adsorption capacities (2211-11,343 micrograms/g). Such a result indicates that 400 degrees C is potentially an optimal sulfur impregnation temperature for this ACF. Sulfur impregnated on the ACF that was treated at 400 degrees C was in both elemental and organic forms. Thermal analyses and CS2 extraction tests suggested that elemental sulfur was the main form of sulfur affecting the Hg0 adsorption capacity. These findings indicate that both the presence of elemental sulfur on the adsorbent and a

  11. Effects of sulfur impregnation temperature on the properties and mercury adsorption capacities of activated carbon fibers (ACFs)

    USGS Publications Warehouse

    Hsi, H.-C.; Rood, M.J.; Rostam-Abadi, M.; Chen, S.; Chang, R.

    2001-01-01

    Laboratory studies were conducted to determine the role of sulfur functional groups and micropore surface area of carbon-based adsorbents on the adsorption of Hg0 from simulated coal combustion flue gases. In this study, raw activated carbon fibers that are microporous (ACF-20) were impregnated with elemental sulfur between 250 and 650 ??C. The resulting samples were saturated with respect to sulfur content. Total sulfur content of the sulfur impregnated ACF samples decreased with increasing impregnation temperatures from 250 and 500 ??C and then remained constant to 650 ??C. Results from sulfur K-edge X-ray absorption near-edge structure (S-XANES) spectroscopy showed that sulfur impregnated on the ACF samples was in both elemental and organic forms. As sulfur impregnation temperature increased, however, the relative amounts of elemental sulfur decreased with a concomitant increase in the amount of organic sulfur. Thermal analyses and mass spectrometry revealed that sulfur functional groups formed at higher impregnation temperatures were more thermally stable. In general, sulfur impregnation decreased surface area and increased equilibrium Hg0 adsorption capacity when compared to the raw ACF sample. The ACF sample treated with sulfur at 400 ??C had a surface area of only 94 m2/g compared to the raw ACF sample's surface area of 1971 m2/g, but at least 86% of this sample's surface area existed as micropores and it had the largest equilibrium Hg0adsorption capacities (2211-11343 ??g/g). Such a result indicates that 400 ??C is potentially an optimal sulfur impregnation temperature for this ACF. Sulfur impregnated on the ACF that was treated at 400 ??C was in both elemental and organic forms. Thermal analyses and CS2extraction tests suggested that elemental sulfur was the main form of sulfur affecting the Hg0 adsorption capacity. These findings indicate that both the presence of elemental sulfur on the adsorbent and a microporous structure are important properties for

  12. Determination of coalbed methane potential and gas adsorption capacity in Western Kentucky coals

    USGS Publications Warehouse

    Mardon, S.M.; Takacs, K.G.; Hower, J.C.; Eble, C.F.; Mastalerz, Maria

    2006-01-01

    The Illinois Basin has not been developed for Coalbed Methane (CBM) production. It is imperative to determine both gas content and other parameters for the Kentucky portion of the Illinois Basin if exploration is to progress and production is to occur in this area. This research is part of a larger project being conducted by the Kentucky Geological Survey to evaluate the CBM production of Pennsylvanian-age western Kentucky coals in Ohio, Webster, and Union counties using methane adsorption isotherms, direct gas desorption measurements, and chemical analyses of coal and gas. This research will investigate relationships between CBM potential and petrographic, surface area, pore size, and gas adsorption isotherm analyses of the coals. Maceral and reflectance analyses are being conducted at the Center for Applied Energy Research. At the Indiana Geological Survey, the surface area and pore size of the coals will be analyzed using a Micrometrics ASAP 2020, and the CO2 isotherm analyses will be conducted using a volumetric adsorption apparatus in a water temperature bath. The aforementioned analyses will be used to determine site specific correlations for the Kentucky part of the Illinois Basin. The data collected will be compared with previous work in the Illinois Basin and will be correlated with data and structural features in the basin. Gas composition and carbon and hydrogen isotopic data suggest mostly thermogenic origin of coalbed gas in coals from Webster and Union Counties, Kentucky, in contrast to the dominantly biogenic character of coalbed gas in Ohio County, Kentucky.

  13. Synthesis of bilayer MoS{sub 2} nanosheets by a facile hydrothermal method and their methyl orange adsorption capacity

    SciTech Connect

    Ye, Lijuan; Xu, Haiyan; Zhang, Dingke; Chen, Shijian

    2014-07-01

    Highlights: • Hexagonal phase of MoS{sub 2} nanosheets was synthesized by a facile hydrothermal method. • FE-SEM and TEM images show the sheets-like morphology of MoS{sub 2}. • Bilayer MoS{sub 2} can be grown under the optimized mole ratio of 2:1 of S:Mo at 180 °C for 50 h. • The MoS{sub 2} nanosheets possess high methyl orange adsorption capacity due to the large surface area. - Abstract: Molybdenum disulfide (MoS{sub 2}) nanosheets have received significant attention recently due to the potential applications for exciting physics and technology. Here we show that MoS{sub 2} nanosheets can be prepared by a facile hydrothermal method. The study of the properties of the MoS{sub 2} nanosheets prepared at different conditions suggests that the mole ratio of precursors and hydrothermal time significantly influences the purity, crystalline quality and thermal stability of MoS{sub 2}. X-ray diffraction, Raman spectra and transmission electron microscopy results indicate that bilayer MoS{sub 2} can be grown under an optimized mole ratio of 2:1 of S:Mo at 180 °C for 50 h. Moreover, such ultrathin nanosheets exhibit a prominent photoluminescence and possess high methyl orange adsorption capacity due to the large surface area, which can be potentially used in photodevice and photochemical catalyst.

  14. Zeolite Y Adsorbents with High Vapor Uptake Capacity and Robust Cycling Stability for Potential Applications in Advanced Adsorption Heat Pumps.

    PubMed

    Li, Xiansen; Narayanan, Shankar; Michaelis, Vladimir K; Ong, Ta-Chung; Keeler, Eric G; Kim, Hyunho; McKay, Ian S; Griffin, Robert G; Wang, Evelyn N

    2015-01-01

    Modular and compact adsorption heat pumps (AHPs) promise an energy-efficient alternative to conventional vapor compression based heating, ventilation and air conditioning systems. A key element in the advancement of AHPs is the development of adsorbents with high uptake capacity, fast intracrystalline diffusivity and durable hydrothermal stability. Herein, the ion exchange of NaY zeolites with ingoing Mg(2+) ions is systematically studied to maximize the ion exchange degree (IED) for improved sorption performance. It is found that beyond an ion exchange threshold of 64.1%, deeper ion exchange does not benefit water uptake capacity or characteristic adsorption energy, but does enhance the vapor diffusivity. In addition to using water as an adsorbate, the uptake properties of Mg,Na-Y zeolites were investigated using 20 wt.% MeOH aqueous solution as a novel anti-freeze adsorbate, revealing that the MeOH additive has an insignificant influence on the overall sorption performance. We also demonstrated that the labscale synthetic scalability is robust, and that the tailored zeolites scarcely suffer from hydrothermal stability even after successive 108-fold adsorption/desorption cycles. The samples were analyzed using N2 sorption, (27)Al/(29)Si MAS NMR spectroscopy, ICP-AES, dynamic vapor sorption, SEM, Fick's 2(nd) law and D-R equation regressions. Among these, close examination of sorption isotherms for H2O and N2 adsorbates allows us to decouple and extract some insightful information underlying the complex water uptake phenomena. This work shows the promising performance of our modified zeolites that can be integrated into various AHP designs for buildings, electronics, and transportation applications.

  15. Zeolite Y Adsorbents with High Vapor Uptake Capacity and Robust Cycling Stability for Potential Applications in Advanced Adsorption Heat Pumps.

    PubMed

    Li, Xiansen; Narayanan, Shankar; Michaelis, Vladimir K; Ong, Ta-Chung; Keeler, Eric G; Kim, Hyunho; McKay, Ian S; Griffin, Robert G; Wang, Evelyn N

    2015-01-01

    Modular and compact adsorption heat pumps (AHPs) promise an energy-efficient alternative to conventional vapor compression based heating, ventilation and air conditioning systems. A key element in the advancement of AHPs is the development of adsorbents with high uptake capacity, fast intracrystalline diffusivity and durable hydrothermal stability. Herein, the ion exchange of NaY zeolites with ingoing Mg(2+) ions is systematically studied to maximize the ion exchange degree (IED) for improved sorption performance. It is found that beyond an ion exchange threshold of 64.1%, deeper ion exchange does not benefit water uptake capacity or characteristic adsorption energy, but does enhance the vapor diffusivity. In addition to using water as an adsorbate, the uptake properties of Mg,Na-Y zeolites were investigated using 20 wt.% MeOH aqueous solution as a novel anti-freeze adsorbate, revealing that the MeOH additive has an insignificant influence on the overall sorption performance. We also demonstrated that the labscale synthetic scalability is robust, and that the tailored zeolites scarcely suffer from hydrothermal stability even after successive 108-fold adsorption/desorption cycles. The samples were analyzed using N2 sorption, (27)Al/(29)Si MAS NMR spectroscopy, ICP-AES, dynamic vapor sorption, SEM, Fick's 2(nd) law and D-R equation regressions. Among these, close examination of sorption isotherms for H2O and N2 adsorbates allows us to decouple and extract some insightful information underlying the complex water uptake phenomena. This work shows the promising performance of our modified zeolites that can be integrated into various AHP designs for buildings, electronics, and transportation applications. PMID:25395877

  16. Zeolite Y adsorbents with high vapor uptake capacity and robust cycling stability for potential applications in advanced adsorption heat pumps

    SciTech Connect

    Li, XS; Narayanan, S; Michaelis, VK; Ong, TC; Keeler, EG; Kim, H; Mckay, IS; Griffin, RG; Wang, EN

    2015-01-01

    Modular and compact adsorption heat pumps (AHPs) promise an energy-efficient alternative to conventional vapor compression based heating, ventilation and air conditioning systems. A key element in the advancement of AHPs is the development of adsorbents with high uptake capacity, fast intracrystalline diffusivity and durable hydrothermal stability. Herein, the ion exchange of NaY zeolites with ingoing Mg2+ ions is systematically studied to maximize the ion exchange degree (IED) for improved sorption performance. It is found that beyond an ion exchange threshold of 64.1%, deeper ion exchange does not benefit water uptake capacity or characteristic adsorption energy, but does enhance the vapor diffusivity. In addition to using water as an adsorbate, the uptake properties of Mg, Na-Y zeolites were investigated using 20 wt.% MeOH aqueous solution as a novel anti-freeze adsorbate, revealing that the MeOH additive has an insignificant influence on the overall sorption performance. We also demonstrated that the lab-scale synthetic scalability is robust, and that the tailored zeolites scarcely suffer from hydrothermal stability even after successive 108-fold adsorption/desorption cycles. The samples were analyzed using N-2 sorption, Al-27/Si-29 MAS NMR spectroscopy, ICP-AES, dynamic vapor sorption, SEM, Fick's 2nd law and D-R equation regressions. Among these, close examination of sorption isotherms for H2O and N-2 adsorbates allows us to decouple and extract some insightful information underlying the complex water uptake phenomena. This work shows the promising performance of our modified zeolites that can be integrated into various AHP designs for buildings, electronics, and transportation applications. (C) 2014 Elsevier Inc. All rights reserved.

  17. Zeolite Y Adsorbents with High Vapor Uptake Capacity and Robust Cycling Stability for Potential Applications in Advanced Adsorption Heat Pumps

    PubMed Central

    Li, Xiansen; Narayanan, Shankar; Michaelis, Vladimir K.; Ong, Ta-Chung; Keeler, Eric G.; Kim, Hyunho; McKay, Ian S.; Griffin, Robert G.; Wang, Evelyn N.

    2014-01-01

    Modular and compact adsorption heat pumps (AHPs) promise an energy-efficient alternative to conventional vapor compression based heating, ventilation and air conditioning systems. A key element in the advancement of AHPs is the development of adsorbents with high uptake capacity, fast intracrystalline diffusivity and durable hydrothermal stability. Herein, the ion exchange of NaY zeolites with ingoing Mg2+ ions is systematically studied to maximize the ion exchange degree (IED) for improved sorption performance. It is found that beyond an ion exchange threshold of 64.1%, deeper ion exchange does not benefit water uptake capacity or characteristic adsorption energy, but does enhance the vapor diffusivity. In addition to using water as an adsorbate, the uptake properties of Mg,Na-Y zeolites were investigated using 20 wt.% MeOH aqueous solution as a novel anti-freeze adsorbate, revealing that the MeOH additive has an insignificant influence on the overall sorption performance. We also demonstrated that the labscale synthetic scalability is robust, and that the tailored zeolites scarcely suffer from hydrothermal stability even after successive 108-fold adsorption/desorption cycles. The samples were analyzed using N2 sorption, 27Al/29Si MAS NMR spectroscopy, ICP-AES, dynamic vapor sorption, SEM, Fick’s 2nd law and D-R equation regressions. Among these, close examination of sorption isotherms for H2O and N2 adsorbates allows us to decouple and extract some insightful information underlying the complex water uptake phenomena. This work shows the promising performance of our modified zeolites that can be integrated into various AHP designs for buildings, electronics, and transportation applications. PMID:25395877

  18. Gas Adsorption and Selectivity in Zeolitic Imidazolate Frameworks from First Principles Calculations

    NASA Astrophysics Data System (ADS)

    Ray, Keith; Olmsted, David; He, Ning; Houndonougbo, Yao; Laird, Brian; Asta, Mark

    2012-02-01

    Zeolitic Imidazolate Framework (ZIFs) are excellent candidate materials for carbon capture and gas separation. Here we employ the van der Waals density functional (vdW-DF) [1] in an analysis of the binding energetics for CO2, CH4 and N2 molecules in a set of ZIFs featuring different chemical functionalizations. We investigate multiple low-energy binding sites, which differ in their positions relative to functional groups on the imidazole linkers. In all cases an accurate treatment of van der Waals forces appears essential to provide reasonable binding energy magnitudes. We report results obtained from different parameterizations of the vdW-DF, providing comparisons between calculations and experimental values of the heat of adsorption [2]. This research is supported by the Energy Frontier Research Center ``Molecularly Engineered Energy Materials,'' funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001342. [1] M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, B. I. Lundqvist, Phys. Rev. Let. 92, 246401 (2004) [2] W. Morris, B. Leung, H. Furukawa, O. K. Yaghi, N. He, H. Hayashi, Y. Houndonougbo, M. Asta, B. B. Laird, O. M. Yaghi, J. AM. CHEM. SOC. 2010, 132, 11006-11008

  19. Virial expansion of the second layer in physical adsorption - An ab initio calculation for helium on argon crystal

    NASA Technical Reports Server (NTRS)

    Oh, B. K.; Kim, S. K.

    1974-01-01

    A model of helium adsorption on an argon crystal is built up from the premise that local adsorption predominates in the first layer and nonlocal adsorption in the second. Application of the virial expansion theorem to the second layer gives a series in which the first term represents the motion of a single molecule in the external potential field and the second a two-body interaction under this field. The thermodynamic functions of the adsorbed phase are calculated ab initio, the gas-solid interaction potential being derived from lattice summation and the partition function from an appropriate choice of a site-spacing polynomial to describe the periodic potential. The mutual interaction of adsorbed molecules is calculated with a two-dimensional Lennard-Jones potential. The second virial coefficient is calculated and its dependence on temperature and choice of potential is studied. It is found that the second virial coefficient is very well approximated by a two-dimensional gas in free space. The adsorption isotherm, isosteric heat, and specific heat are obtained and compared with the results of Ross and Steele, giving excellent agreement.

  20. Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.

    PubMed

    Kocman, Mikuláš; Jurečka, Petr; Dubecký, Matúš; Otyepka, Michal; Cho, Yeonchoo; Kim, Kwang S

    2015-03-01

    Hydrogen storage in carbonaceous materials and their derivatives is currently a widely investigated topic. The rational design of novel adsorptive materials is often attempted with the help of computational chemistry tools, in particular density functional theory (DFT). However, different exchange-correlation functionals provide a very wide range of hydrogen binding energies. The aim of this article is to offer high level QM reference data based on coupled-cluster singles and doubles calculations with perturbative triple excitations, CCSD(T), and a complete basis set limit estimate that can be used to assess the accuracy of various DFT-based predictions. For one complex, the CCSD(T) result is verified against diffusion quantum Monte Carlo calculations. Reference binding curves are calculated for two model compounds representing weak and strong hydrogen adsorption: coronene (-4.7 kJ mol(-1) per H2), and coronene modified with boron and lithium (-14.3 kJ mol(-1)). The reference data are compared to results obtained with widely used density functionals including pure DFT, M06, DFT-D3, PBE-TS, PBE + MBD, optB88-vdW, vdW-DF, vdW-DF2 and VV10. We find that whereas DFT-D3 shows excellent results for weak hydrogen adsorption on coronene, most of the less empirical density based dispersion functionals except VV10 overestimate this interaction. On the other hand, some of the less empirical density based dispersion functionals better describe stronger binding in the more polar coroB2Li22H2 complex which is one of realistic models for high-capacity hydrogen storage materials. Our results may serve as a guide for choosing suitable DFT methods for quickly evaluating hydrogen binding potential and as a reference for assessing the accuracy of the previously published DFT results.

  1. Periodic density-functional calculations on work-function change induced by adsorption of halogens on Cu(111).

    PubMed

    Roman, Tanglaw; Groß, Axel

    2013-04-12

    Using periodic density-functional theory calculations, we address the work-function change induced by the adsorption of chlorine and iodine on Cu(111) which are shown to change the work function in opposite ways, contrary to what one may expect for these two electron acceptors. In contrast to previous studies, we demonstrate that substrate effects play only a minor role in work-function changes brought about by halogen adsorption on metals. Instead, polarization on the adsorbate not only explains the sign of the work-function change as a contributor to a positive surface dipole moment, but it is also the decisive factor in the dependence of adsorption-induced work-function changes on the coverage of halogens on metal surfaces.

  2. Potential of mean force calculation of the free energy of adsorption of Type I winter flounder antifreeze protein on ice

    NASA Astrophysics Data System (ADS)

    Battle, Keith; Alan Salter, E.; Wesley Edmunds, R.; Wierzbicki, Andrzej

    2010-04-01

    Antifreeze proteins (AFPs) are a unique class of proteins that inhibit ice growth without changing the melting point of ice. In this work, we study the detailed molecular mechanism of interactions between the hydrophobic side of the winter flounder (WF) AFP and two mutants, AAAA and SSSS, in which threonine residues are substituted by serines and alanines, respectively. Umbrella sampling molecular dynamics simulations of the separation of the proteins from the (2 0 1) surface in an explicit water box is carried out to calculate the potential of mean force free energies of adsorption using AMBER10i. We estimate wild-type WF's free energy of adsorption to ice to be about -12.0 kcal/mol. Gas-phase pseudopotential plane-wave calculations of methane adsorption onto select surfaces of ice are also carried out under periodic boundary conditions to address the possible enthalpic role of WF's methyl groups in binding. The contributions of hydrophobic residues to the free energy of adsorption are discussed.

  3. High surface-area amidoxime-based polymer fibers co-grafted with various acid monomers yielding increased adsorption capacity for the extraction of uranium from seawater.

    PubMed

    Oyola, Yatsandra; Dai, Sheng

    2016-06-01

    Uranium is dissolved in the ocean at a uniform concentration of 3.34 ppb, which translates to approximately 4-5 billion tons of uranium. The development of adsorbents that can extract uranium from seawater has been a long term goal, but the extremely dilute uranium concentration along with the competition of other metal salts (which are at higher concentrations) has hindered the development of an economical adsorption process. Several acid monomers were co-grafted with acrylonitrile (AN) to help increase the hydrophilicity of the adsorbent to improve access to the metal adsorption sites. Grafting various acid monomers on PE fibers was found to significantly affect the uranium adsorption in simulated seawater in the following order: acrylic acid (AA) < vinyl sulfonic acid (VSA) < methacrylic acid (MAA) < itaconic acid (ITA) < vinyl phosphonic acid (VPA). Interestingly, the uranium adsorption capacity significantly increased when Mohr's salt was added with acrylic acid, most likely due to the reduction of co-polymerization of the monomers. When testing under more realistic conditions, the acid-grafted PE fiber adsorbents were exposed to natural seawater (more dilute uranium), the uranium adsorption capacity increased in the following order: MAA < AA (Mohr's salt) < VSA < ITA (Mohr's salt) < ITA < VPA, which agreed well with the simulated seawater results. Characterization of the adsorbents indicated that the increase in uranium adsorption capacity with each acid monomer was related to higher grafting of AN and therefore a higher conversion to amidoxime (AO). PMID:27145863

  4. Predicting enzyme adsorption to lignin films by calculating enzyme surface hydrophobicity.

    PubMed

    Sammond, Deanne W; Yarbrough, John M; Mansfield, Elisabeth; Bomble, Yannick J; Hobdey, Sarah E; Decker, Stephen R; Taylor, Larry E; Resch, Michael G; Bozell, Joseph J; Himmel, Michael E; Vinzant, Todd B; Crowley, Michael F

    2014-07-25

    The inhibitory action of lignin on cellulase cocktails is a major challenge to the biological saccharification of plant cell wall polysaccharides. Although the mechanism remains unclear, hydrophobic interactions between enzymes and lignin are hypothesized to drive adsorption. Here we evaluate the role of hydrophobic interactions in enzyme-lignin binding. The hydrophobicity of the enzyme surface was quantified using an estimation of the clustering of nonpolar atoms, identifying potential interaction sites. The adsorption of enzymes to lignin surfaces, measured using the quartz crystal microbalance, correlates to the hydrophobic cluster scores. Further, these results suggest a minimum hydrophobic cluster size for a protein to preferentially adsorb to lignin. The impact of electrostatic contribution was ruled out by comparing the isoelectric point (pI) values to the adsorption of proteins to lignin surfaces. These results demonstrate the ability to predict enzyme-lignin adsorption and could potentially be used to design improved cellulase cocktails, thus lowering the overall cost of biofuel production. PMID:24876380

  5. Predicting Enzyme Adsorption to Lignin Films by Calculating Enzyme Surface Hydrophobicity*

    PubMed Central

    Sammond, Deanne W.; Yarbrough, John M.; Mansfield, Elisabeth; Bomble, Yannick J.; Hobdey, Sarah E.; Decker, Stephen R.; Taylor, Larry E.; Resch, Michael G.; Bozell, Joseph J.; Himmel, Michael E.; Vinzant, Todd B.; Crowley, Michael F.

    2014-01-01

    The inhibitory action of lignin on cellulase cocktails is a major challenge to the biological saccharification of plant cell wall polysaccharides. Although the mechanism remains unclear, hydrophobic interactions between enzymes and lignin are hypothesized to drive adsorption. Here we evaluate the role of hydrophobic interactions in enzyme-lignin binding. The hydrophobicity of the enzyme surface was quantified using an estimation of the clustering of nonpolar atoms, identifying potential interaction sites. The adsorption of enzymes to lignin surfaces, measured using the quartz crystal microbalance, correlates to the hydrophobic cluster scores. Further, these results suggest a minimum hydrophobic cluster size for a protein to preferentially adsorb to lignin. The impact of electrostatic contribution was ruled out by comparing the isoelectric point (pI) values to the adsorption of proteins to lignin surfaces. These results demonstrate the ability to predict enzyme-lignin adsorption and could potentially be used to design improved cellulase cocktails, thus lowering the overall cost of biofuel production. PMID:24876380

  6. SO 2 adsorption capacity of K 2CO 3-impregnated activated carbon as a function of K 2CO 3 content loaded by soaking and incipient wetness

    NASA Astrophysics Data System (ADS)

    Fortier, H.; Zelenietz, C.; Dahn, T. R.; Westreich, P.; Stevens, D. A.; Dahn, J. R.

    2007-01-01

    The SO 2 adsorption capacity of K 2CO 3-impregnated activated carbons, prepared by soaking carbon in large volumes of K 2CO 3 in solution of various concentrations, varies linearly with respect to the loading of K 2CO 3 on the carbon up to about 12% K 2CO 3 by weight. Above 12%, the capacity for SO 2 levels out and then decreases. This suggests that at high loadings the K 2CO 3 either aggregates and/or blocks pores of the activated carbon. In contrast, the adsorption capacity of carbons prepared by repeatedly (maximum of three times total) loading K 2CO 3 via incipient wetness is much larger than that of the soaked samples, up to 70% more, when the loading of K 2CO 3 is greater than 12%. Static and dynamic adsorption, DSC, SEM, EDX and incipient wetness studies of the samples show that the impregnant aggregates but does not block carbon pores.

  7. Long-Life and High-Areal-Capacity Li-S Batteries Enabled by a Light-Weight Polar Host with Intrinsic Polysulfide Adsorption.

    PubMed

    Pang, Quan; Nazar, Linda F

    2016-04-26

    Lithium-sulfur batteries are attractive electrochemical energy storage systems due to their high theoretical energy density and very high natural abundance of sulfur. However, practically, Li-S batteries suffer from short cycling life and low sulfur utilization, particularly in the case of high-sulfur-loaded cathodes. Here, we report on a light-weight nanoporous graphitic carbon nitride (high-surface-area g-C3N4) that enables a sulfur electrode with an ultralow long-term capacity fade rate of 0.04% per cycle over 1500 cycles at a practical C/2 rate. More importantly, it exhibits good high-sulfur-loading areal capacity (up to 3.5 mAh cm(-2)) with stable cell performance. We demonstrate the strong chemical interaction of g-C3N4 with polysulfides using a combination of spectroscopic experimental studies and first-principles calculations. The 53.5% concentration of accessible pyridinic nitrogen polysulfide adsorption sites is shown to be key for the greatly improved cycling performance compared to that of N-doped carbons. PMID:26841116

  8. MOF-derived ZnO and ZnO@C composites with high photocatalytic activity and adsorption capacity.

    PubMed

    Yang, Seung Jae; Im, Ji Hyuk; Kim, Taehoon; Lee, Kunsil; Park, Chong Rae

    2011-02-15

    Nanostructured ZnO materials have unique and highly attractive properties and have inspired interest in their research and development. This paper presents a facile method for the preparation of novel ZnO-based nanostructured architectures using a metal organic framework (MOF) as a precursor. In this approach, ZnO nanoparticles and ZnO@C hybrid composites were produced under several heating and atmospheric (air or nitrogen) conditions. The resultant ZnO nanoparticles formed hierarchical aggregates with a three-dimensional cubic morphology, whereas ZnO@C hybrid composites consisted of faceted ZnO crystals embedded within a highly porous carbonaceous species, as determined by several characterization methods. The newly synthesized nanomaterials showed relatively high photocatalytic decomposition activity and significantly enhanced adsorption capacities for organic pollutants.

  9. Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

    NASA Astrophysics Data System (ADS)

    Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

    2008-07-01

    Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

  10. High adsorption capacity of two Zn-based metal-organic frameworks by ultrasound assisted synthesis.

    PubMed

    Masoomi, Mohammad Yaser; Bagheri, Minoo; Morsali, Ali

    2016-11-01

    Micro- and nano-rods and plates of two 3D, porous Zn(II)-based metal-organic frameworks [Zn(oba)(4-bpdh)0.5]n·(DMF)1.5 (TMU-5) and [Zn(oba)(4-bpmb)0.5]n (DMF)1.5 (TMU-6) were prepared by sonochemical process and characterized by scanning electron microscopy, X-ray powder diffraction and IR spectroscopy. These MOFs were synthesized using a non-linear dicarboxylate (H2oba=4,4-oxybisbenzoic acid) and two linear N-donor (4-bpdh=2,5-bis(4-pyridyl)-3,4-diaza-2,4-hexadiene and 4-bpmb=N(1),N(4)-bis((pyridin-4-yl)methylene)benzene-1,4-diamine) ligands by ultrasonic irradiation. Sonication time and concentration of initial reagents influencing size and morphology of nano-structured MOFs, were also studied. Calcination of TMU-5 and TMU-6 at 550°C under air atmosphere yields ZnO nanoparticles. TMU-5 and TMU-6 exhibited maximum percent adsorption of 96.2% and 92.8% of 100ppm rhodamine B dye, respectively, which obeys first order reaction kinetics.

  11. Experimental approach to the anion problem in DFT calculation of the partial charge transfer during adsorption at electrochemical interfaces

    NASA Astrophysics Data System (ADS)

    Marichev, V. A.

    2005-08-01

    In DFT calculation of the charge transfer (Δ N), anions pose a special problem since their electron affinities are unknown. There is no method for calculating reasonable values of the absolute electronegativity ( χA) and chemical hardness ( ηA) for ions from data of species themselves. We propose a new approach to the experimental measurement of χA at the condition: Δ N = 0 at which η values may be neglected and χA = χMe. Electrochemical parameters corresponding to this condition may be obtained by the contact electric resistance method during in situ investigation of anion adsorption in the particular system anion-metal.

  12. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

    SciTech Connect

    Han, Yong; Evans, James W.

    2015-10-28

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C{sub 6}-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ∼0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. This in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001)

  13. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

    DOE PAGES

    Han, Yong; Evans, James W.

    2015-10-27

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom inmore » the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).« less

  14. Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

    SciTech Connect

    Han, Yong; Evans, James W.

    2015-10-27

    Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moiré cell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom in the fcc region, next strongest in the hcp region, then the fcc-hcp boundary (ridge) between these regions, and the weakest binding in the mound region. Behavior is similar to that observed from small-unit-cell calculations of Habenicht et al. [Top. Catal. 57, 69 (2014)], which differ from previous large-scale calculations. We determine the minimum-energy path for local diffusion near the center of the fcc region and obtain a local diffusion barrier of ~0.48 eV. We also estimate a significantly lower local diffusion barrier in the ridge region. These barriers and information on the adsorption energy variation facilitate development of a realistic model for the global potential energy surface for Ru adatoms. Furthermore, this in turn enables simulation studies elucidating diffusion-mediated directed-assembly of Ru nanoclusters during deposition of Ru on G/Ru(0001).

  15. CO2 Adsorption in Low-Rank Coals: Progress Toward Assessing the National Capacity to Store CO2 in the Subsurface

    NASA Astrophysics Data System (ADS)

    Stanton, R. W.; Burruss, R. C.; Flores, R. M.; Warwick, P. D.

    2001-05-01

    Subsurface environments for geologic storage of CO2 from combustion of fossil fuel include saline formations, depleted oil and gas reservoirs, and unmineable coalbeds. Of these environments, storage in petroleum reservoirs and coal beds offers a potential economic benefit of enhanced recovery of energy resources. Meaningful assessment of the volume and geographic distribution of storage sites requires quantitative estimates of geologic factors that control storage capacity. The factors that control the storage capacity of unmineable coalbeds are poorly understood. In preparation for a USGS assessment of CO2 storage capacity we have begun new measurements of CO2 and CH4 adsorption isotherms of low-rank coal samples from 4 basins. Initial results for 13 samples of low-rank coal beds from the Powder River Basin (9 subbituminous coals), Greater Green River Basin (1 subbituminous coal), Williston Basin (2 lignites) and the Gulf Coast (1 lignite) indicate that their adsorption capacity is up to 10 times higher than it is for CH4. These values contrast with published measurements of the CO2 adsorption capacity of bituminous coals from the Fruitland Formation, San Juan basin, and Gates Formation, British Columbia, that indicate about twice as much carbon dioxide as methane can be adsorbed on coals. Because CH4 adsorption isotherms are commonly measured on coals, CO2 adsorption capacity can be estimated if thecorrect relationship between the gases is known. However, use a factor to predict CO2 adsorption that is twice that of CH4 adsorption, which is common in the published literature, grossly underestimates the storage capacity of widely distributed, thick low-rank coal beds. Complete petrographic and chemical characterization of these low-rank coal samples is in progress. Significant variations in adsorption measurements among samples are depicted depending on the reporting basis used. Properties were measured on an "as received" (moist) basis but can be converted to a

  16. Biomolecular adsorption at aqueous silver interfaces: first-principles calculations, polarizable force-field simulations, and comparisons with gold.

    PubMed

    Hughes, Zak E; Wright, Louise B; Walsh, Tiffany R

    2013-10-29

    The molecular simulation of biomolecules adsorbed at noble metal interfaces can assist in the development of bionanotechnology applications. In line with advances in polarizable force fields for adsorption at aqueous gold interfaces, there is scope for developing a similar force field for silver. One way to accomplish this is via the generation of in vacuo adsorption energies calculated using first-principles approaches for a wide range of different but biologically relevant small molecules, including water. Here, we present such first-principles data for a comprehensive range of bio-organic molecules obtained from plane-wave density functional theory calculations using the vdW-DF functional. As reported previously for the gold force field, GolP-CHARMM (Wright, L. B.; Rodger, P. M.; Corni, S.; Walsh, T. R. GolP-CHARMM: first-principles based force-fields for the interaction of proteins with Au(111) and Au(100). J. Chem. Theory Comput. 2013, 9, 1616-1630), we have used these data to construct a a new force field, AgP-CHARMM, suitable for the simulation of biomolecules at the aqueous Ag(111) and Ag(100) interfaces. This force field is derived to be consistent with GolP-CHARMM such that adsorption on Ag and Au can be compared on an equal footing. Our force fields are used to evaluate the water overlayer stability on both silver and gold, finding good agreement with known behaviors. We also calculate and compare the structuring (spatial and orientational) of liquid water adsorbed at both silver and gold. Finally, we report the adsorption free energy of a range of amino acids at both the Au(111) and Ag(111) aqueous interfaces, calculated using metadynamics. Stronger adsorption on gold was noted in most cases, with the exception being the carboxylate group present in aspartic acid. Our findings also indicate differences in the binding free energy profile between silver and gold for some amino acids, notably for His and Arg. Our analysis suggests that the relatively

  17. Direct observation of solid-phase adsorbate concentration profile in powdered activated carbon particle to elucidate mechanism of high adsorption capacity on super-powdered activated carbon.

    PubMed

    Ando, Naoya; Matsui, Yoshihiko; Matsushita, Taku; Ohno, Koichi

    2011-01-01

    Decreasing the particle size of powdered activated carbon (PAC) by pulverization increases its adsorption capacities for natural organic matter (NOM) and polystyrene sulfonate (PSS, which is used as a model adsorbate). A shell adsorption mechanism in which NOM and PSS molecules do not completely penetrate the adsorbent particle and instead preferentially adsorb near the outer surface of the particle has been proposed as an explanation for this adsorption capacity increase. In this report, we present direct evidence to support the shell adsorption mechanism. PAC particles containing adsorbed PSS were sectioned with a focused ion beam, and the solid-phase PSS concentration profiles of the particle cross-sections were directly observed by means of field emission-scanning electron microscopy/energy-dispersive X-ray spectrometry (FE-SEM/EDXS). X-ray emission from sulfur, an index of PSS concentration, was higher in the shell region than in the inner region of the particles. The X-ray emission profile observed by EDXS did not agree completely with the solid-phase PSS concentration profile predicted by shell adsorption model analysis of the PSS isotherm data, but the observed and predicted profiles were not inconsistent when the analytical errors were considered. These EDXS results provide the first direct evidence that PSS is adsorbed mainly in the vicinity of the external surface of the PAC particles, and thus the results support the proposition that the increase in NOM and PSS adsorption capacity with decreasing particle size is due to the increase in external surface area on which the molecules can be adsorbed. PMID:20851447

  18. The role of counter ions in nano-hematite synthesis: Implications for surface area and selenium adsorption capacity.

    PubMed

    Lounsbury, Amanda W; Yamani, Jamila S; Johnston, Chad P; Larese-Casanova, Philip; Zimmerman, Julie B

    2016-06-01

    Nano metal oxides are of interest for aqueous selenium (Se) remediation, and as such, nano-hematite (nα-Fe2O3) was examined for use as a Se adsorbent. The effect of surface area on adsorption was also studied. nα-Fe2O3 particles were synthesized from Fe(NO3)3 and FeCl3 via forced hydrolysis. The resulting particles have similar sizes, morphologies, aggregate size, pore size, and PZC. The nα-Fe2O3 from FeCl3 (nα-Fe2O3-C) differs from the nα-Fe2O3 from Fe(NO3)3 (nα-Fe2O3-N) with a ∼25±2m(2)/g greater surface area. Selenite Se(IV) adsorption capacity on nα-Fe2O3 has a qmax ∼17mg/g for the freeze-dried and re-suspended nα-Fe2O3. The Δqmax for nα-Fe2O3 from Fe(NO3)3 and FeCl3 that remained in suspension was 4.6mg/g. For selenate Se(VI), the freeze-dried and re-suspended particles realize a Δqmax= 1.5mg/g for nα-Fe2O3 from Fe(NO3)3 and FeCl3. The nα-Fe2O3 from Fe(NO3)3 and FeCl3 that remained in suspension demonstrated Se(VI) Δqmax=5.4mg/g. In situ ATR-FTIR isotherm measurements completed for Se(VI) at a pH 6 suggest that Se(VI) forms primarily outer-sphere complexes with nα-Fe2O3 synthesized from both salts. PMID:26905609

  19. Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

    NASA Astrophysics Data System (ADS)

    Ghahremanpour, Mohammad M.; van Maaren, Paul J.; Ditz, Jonas C.; Lindh, Roland; van der Spoel, David

    2016-09-01

    Large scale quantum calculations for molar enthalpy of formation (ΔfH0), standard entropy (S0), and heat capacity (CV) are presented. A large data set may help to evaluate quantum thermochemistry tools in order to uncover possible hidden shortcomings and also to find experimental data that might need to be reinvestigated, indeed we list and annotate approximately 200 problematic thermochemistry measurements. Quantum methods systematically underestimate S0 for flexible molecules in the gas phase if only a single (minimum energy) conformation is taken into account. This problem can be tackled in principle by performing thermochemistry calculations for all stable conformations [Zheng et al., Phys. Chem. Chem. Phys. 13, 10885-10907 (2011)], but this is not practical for large molecules. We observe that the deviation of composite quantum thermochemistry recipes from experimental S0 corresponds roughly to the Boltzmann equation (S = RlnΩ), where R is the gas constant and Ω the number of possible conformations. This allows an empirical correction of the calculated entropy for molecules with multiple conformations. With the correction we find an RMSD from experiment of ≈13 J/mol K for 1273 compounds. This paper also provides predictions of ΔfH0, S0, and CV for well over 700 compounds for which no experimental data could be found in the literature. Finally, in order to facilitate the analysis of thermodynamics properties by others we have implemented a new tool obthermo in the OpenBabel program suite [O'Boyle et al., J. Cheminf. 3, 33 (2011)] including a table of reference atomization energy values for popular thermochemistry methods.

  20. Novel Anthropometry-Based Calculation of the Body Heat Capacity in the Korean Population.

    PubMed

    Pham, Duong Duc; Lee, Jeong Hoon; Lee, Young Boum; Park, Eun Seok; Kim, Ka Yul; Song, Ji Yeon; Kim, Ji Eun; Leem, Chae Hun

    2015-01-01

    Heat capacity (HC) has an important role in the temperature regulation process, particularly in dealing with the heat load. The actual measurement of the body HC is complicated and is generally estimated by body-composition-specific data. This study compared the previously known HC estimating equations and sought how to define HC using simple anthropometric indices such as weight and body surface area (BSA) in the Korean population. Six hundred participants were randomly selected from a pool of 902 healthy volunteers aged 20 to 70 years for the training set. The remaining 302 participants were used for the test set. Body composition analysis using multi-frequency bioelectrical impedance analysis was used to access body components including body fat, water, protein, and mineral mass. Four different HCs were calculated and compared using a weight-based HC (HC_Eq1), two HCs estimated from fat and fat-free mass (HC_Eq2 and HC_Eq3), and an HC calculated from fat, protein, water, and mineral mass (HC_Eq4). HC_Eq1 generally produced a larger HC than the other HC equations and had a poorer correlation with the other HC equations. HC equations using body composition data were well-correlated to each other. If HC estimated with HC_Eq4 was regarded as a standard, interestingly, the BSA and weight independently contributed to the variation of HC. The model composed of weight, BSA, and gender was able to predict more than a 99% variation of HC_Eq4. Validation analysis on the test set showed a very high satisfactory level of the predictive model. In conclusion, our results suggest that gender, BSA, and weight are the independent factors for calculating HC. For the first time, a predictive equation based on anthropometry data was developed and this equation could be useful for estimating HC in the general Korean population without body-composition measurement.

  1. Novel Anthropometry-Based Calculation of the Body Heat Capacity in the Korean Population

    PubMed Central

    Pham, Duong Duc; Lee, Jeong Hoon; Lee, Young Boum; Park, Eun Seok; Kim, Ka Yul; Song, Ji Yeon; Kim, Ji Eun; Leem, Chae Hun

    2015-01-01

    Heat capacity (HC) has an important role in the temperature regulation process, particularly in dealing with the heat load. The actual measurement of the body HC is complicated and is generally estimated by body-composition-specific data. This study compared the previously known HC estimating equations and sought how to define HC using simple anthropometric indices such as weight and body surface area (BSA) in the Korean population. Six hundred participants were randomly selected from a pool of 902 healthy volunteers aged 20 to 70 years for the training set. The remaining 302 participants were used for the test set. Body composition analysis using multi-frequency bioelectrical impedance analysis was used to access body components including body fat, water, protein, and mineral mass. Four different HCs were calculated and compared using a weight-based HC (HC_Eq1), two HCs estimated from fat and fat-free mass (HC_Eq2 and HC_Eq3), and an HC calculated from fat, protein, water, and mineral mass (HC_Eq4). HC_Eq1 generally produced a larger HC than the other HC equations and had a poorer correlation with the other HC equations. HC equations using body composition data were well-correlated to each other. If HC estimated with HC_Eq4 was regarded as a standard, interestingly, the BSA and weight independently contributed to the variation of HC. The model composed of weight, BSA, and gender was able to predict more than a 99% variation of HC_Eq4. Validation analysis on the test set showed a very high satisfactory level of the predictive model. In conclusion, our results suggest that gender, BSA, and weight are the independent factors for calculating HC. For the first time, a predictive equation based on anthropometry data was developed and this equation could be useful for estimating HC in the general Korean population without body-composition measurement. PMID:26529594

  2. Novel Anthropometry-Based Calculation of the Body Heat Capacity in the Korean Population.

    PubMed

    Pham, Duong Duc; Lee, Jeong Hoon; Lee, Young Boum; Park, Eun Seok; Kim, Ka Yul; Song, Ji Yeon; Kim, Ji Eun; Leem, Chae Hun

    2015-01-01

    Heat capacity (HC) has an important role in the temperature regulation process, particularly in dealing with the heat load. The actual measurement of the body HC is complicated and is generally estimated by body-composition-specific data. This study compared the previously known HC estimating equations and sought how to define HC using simple anthropometric indices such as weight and body surface area (BSA) in the Korean population. Six hundred participants were randomly selected from a pool of 902 healthy volunteers aged 20 to 70 years for the training set. The remaining 302 participants were used for the test set. Body composition analysis using multi-frequency bioelectrical impedance analysis was used to access body components including body fat, water, protein, and mineral mass. Four different HCs were calculated and compared using a weight-based HC (HC_Eq1), two HCs estimated from fat and fat-free mass (HC_Eq2 and HC_Eq3), and an HC calculated from fat, protein, water, and mineral mass (HC_Eq4). HC_Eq1 generally produced a larger HC than the other HC equations and had a poorer correlation with the other HC equations. HC equations using body composition data were well-correlated to each other. If HC estimated with HC_Eq4 was regarded as a standard, interestingly, the BSA and weight independently contributed to the variation of HC. The model composed of weight, BSA, and gender was able to predict more than a 99% variation of HC_Eq4. Validation analysis on the test set showed a very high satisfactory level of the predictive model. In conclusion, our results suggest that gender, BSA, and weight are the independent factors for calculating HC. For the first time, a predictive equation based on anthropometry data was developed and this equation could be useful for estimating HC in the general Korean population without body-composition measurement. PMID:26529594

  3. A one-step thermal decomposition method to prepare anatase TiO2 nanosheets with improved adsorption capacities and enhanced photocatalytic activities

    NASA Astrophysics Data System (ADS)

    Li, Wenting; Shang, Chunli; Li, Xue

    2015-12-01

    Anatase TiO2 nanosheets (NSs) with high surface area have been prepared via a one-step thermal decomposition of titanium tetraisopropoxide (TTIP) in oleylamine (OM), and their adsorption capacities and photocatalytic activities are investigated by using methylene blue (MB) and methyl orange (MO) as model pollutants. During the synthesis procedure, only one type of surfactant, oleylamine (OM), is used as capping agents and no other solvents are added. Structure and properties of the TiO2 NSs were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), N2 adsorption analysis, UV-vis spectrum, X-ray photoelectron spectroscopy (XPS) and Photoluminescence (PL) methods. The results indicate that the TiO2 NSs possess high surface area up to 378 m2 g-1. The concentration of capping agents is found to be a key factor controlling the morphology and crystalline structure of the product. Adsorption and photodegradation experiments reveal that the prepared TiO2 NSs possess high adsorption capacities of model pollutants MB and high photocatalytic activity, showing that TiO2 NSs can be used as efficient pollutant adsorbents and photocatalytic degradation catalysts of MB in wastewater treatment.

  4. 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

  5. A Initio Calculations Performed on Carbon Monoxide Adsorption on the IRON(100) Surface and Complementing Theoretical Techniques

    NASA Astrophysics Data System (ADS)

    Meehan, Timothy Erickson

    1992-01-01

    Unrestricted Hartree-Fock calculations were performed on Fe_{x}CO clusters to model the CO(alpha_1), CO(alpha_2), and CO( alpha_3) adsorptions on the Fe(100) surface. Clusters of FeCO(C_{4v}) and a multiplicity of 5, Fe_2 CO(C_{2v}) and a multiplicity of 7, and Fe_2CO(C _{s}) and a multiplicity of 7, were constructed to model, respectively, the adsorption for the on top site, bridging site, and tilted CO structure at the 4-fold site. The CO position was optimized with respect to the Fe bulk distances using gradient techniques and the partial geometry optimization. CO stretching frequencies were calculated for each optimized geometry, and we find no evidence supporting CO adsorption in the bridging site. Using a full basis set the calculated CO stretching frequencies for the FeCO(C_{4v}), Fe_2CO(C_ {2v}), and the Fe_2 CO(C_{s}) clusters are 1992, 1767, and 771 cm^{ -1}, respectively. The CSOV analysis was executed to analyze the major orbital interactions between the CO and Fe_{x} clusters. For both Fe_2CO clusters, the CO pi^* perpendicular to the Fe _2 axis had a more significant contribution involving the pi backdonation from the Fe_2 clusters. Furthermore, the spin minority d electrons are mainly responsible for the pi backdonation. Due to problems with SCF convergence incurred during the Fe_{x}CO studies, we were forced to investigate a number of different techniques to achieve SCF convergence. Therefore, techniques that generate starting guesses of the eigenvectors for the SCF procedure and techniques used to accelerate SCF convergence are reviewed. The standard guesses of H _{core} and charge build -up are examined, and we introduce a new incremental cluster method for generating starting guesses for large clusters. The standard techniques of extrapolation, DIIS, damping, level shifting, restrict, and symmetry blocking are examined, and we also developed the hacker method and partial geometry optimization as new techniques to achieve SCF convergence. Results

  6. 40 CFR Appendix D to Part 72 - Calculation of Potential Electric Output Capacity

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... boiler with a maximum design heat input capacity of 340 million Btu/hr. (2) One-third of the maximum design heat input capacity is 113.3 mmBtu/hr. The one-third factor relates to the thermodynamic... Output Capacity D Appendix D to Part 72 Protection of Environment ENVIRONMENTAL PROTECTION...

  7. 40 CFR Appendix D to Part 72 - Calculation of Potential Electric Output Capacity

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... boiler with a maximum design heat input capacity of 340 million Btu/hr. (2) One-third of the maximum design heat input capacity is 113.3 mmBtu/hr. The one-third factor relates to the thermodynamic... Output Capacity D Appendix D to Part 72 Protection of Environment ENVIRONMENTAL PROTECTION...

  8. 40 CFR Appendix D to Part 72 - Calculation of Potential Electric Output Capacity

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... boiler with a maximum design heat input capacity of 340 million Btu/hr. (2) One-third of the maximum design heat input capacity is 113.3 mmBtu/hr. The one-third factor relates to the thermodynamic... Output Capacity D Appendix D to Part 72 Protection of Environment ENVIRONMENTAL PROTECTION...

  9. The use of molecular-statistical methods for the calculation of thermodynamic characteristics of adsorption for identification of organic compounds by gas chromatography-mass spectrometry

    NASA Astrophysics Data System (ADS)

    Buryak, Alexey K.

    2002-08-01

    The current state of research on the theoretical description of adsorption in the Henry region by semiempirical molecular-statistical procedures, as applied to identification of organic compounds in complex mixtures, is considered. Various approaches to correcting the atom-atom potential parameters used to determine thermodynamic characteristics of adsorption are compared. Examples of calculations involved in the chromatographic and chromatography-mass spectrometric identification of model and real organic compounds including isomers are given. The bibliography includes 89 references.

  10. Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study.

    PubMed

    Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti; Broqvist, Peter

    2013-11-12

    We present a simple method, the "band-filling correction", to calculate accurate adsorption energies (Eads) in the low coverage limit from finite-size supercell slab calculations using DFT. We show that it is necessary to use such a correction if charge transfer takes place between the adsorbate and the substrate, resulting in the substrate bands either filling up or becoming depleted. With this correction scheme, we calculate Eads of an isolated Cu atom adsorbed on the ZnO(101̅0) surface. Without the correction, the calculated Eads is highly coverage-dependent, even for surface supercells that would typically be considered very large (in the range from 1 nm × 1 nm to 2.5 nm × 2.5 nm). The correction scheme works very well for semilocal functionals, where the corrected Eads is converged within 0.01 eV for all coverages. The correction scheme also works well for hybrid functionals if a large supercell is used and the exact exchange interaction is screened. PMID:26583386

  11. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    NASA Astrophysics Data System (ADS)

    Guo, F. Y.; Long, C. G.; Zhang, J.; Zhang, Z.; Liu, C. H.; Yu, K.

    2015-01-01

    Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H2O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H2O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H2O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H2O.

  12. 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.

  13. Effect of hydroxyl group position on adsorption behavior and corrosion inhibition of hydroxybenzaldehyde Schiff bases: Electrochemical and quantum calculations

    NASA Astrophysics Data System (ADS)

    Danaee, I.; Ghasemi, O.; Rashed, G. R.; Rashvand Avei, M.; Maddahy, M. H.

    2013-03-01

    The corrosion inhibition and adsorption of N,N'-bis(n-hydroxybenzaldehyde)-1,3-propandiimine (n-HBP) Schiff bases has been investigated on steel electrode in 1 M HCl by using electrochemical techniques. The experimental results suggest that the highest inhibition efficiency was obtained for 3-HBP. Polarization curves reveal that all studied inhibitors are mixed type. Density functional theory (DFT) at the B3LYP/6-31G(d,p) and B3LYP/3-21G basis set levels and ab initio calculations using HF/6-31G(d,p) and HF/3-21G methods were performed on three Schiff bases. By studying the effects of hydroxyl groups in ortho-, meta-, para- positions, the best one as inhibitor was found to be meta-position of OH in Schiff base (i.e., 3-HBP). The order of inhibition efficiency obtained was corresponded with the order of most of the calculated quantum chemical parameters. Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the Schiff bases studied. The results showed that %IE of the Schiff bases was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the Schiff base studied was found to be close to their experimental corrosion inhibition efficiencies.

  14. Adsorption of F2Cdbnd CFCl on TiO2 nano-powder: Structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Moro, Daniele; Stoppa, Paolo; Pietropolli Charmet, Andrea; Toninello, Piero; Giorgianni, Santi

    2015-10-01

    Photodegradation over titanium dioxide (TiO2) is a very appealing technology for removing environmental pollutants from the air, the adsorption interaction being the first step of the whole reaction pathway. In the present work the adsorption of F2Cdbnd CFCl (chlorotrifluoroethene, halon 1113), a compound used by industry and detected in the atmosphere, on a commercial TiO2 nano-powder is investigated experimentally by in situ DRIFT spectroscopy and theoretically through periodic ab initio calculations rooted in DFT. The spectra of the adsorbed molecule suggest that the anchoring to the surface mainly takes place through F atoms. Theoretically, five adsorption configurations for the molecule interacting with the anatase (1 0 1) surface are simulated at B3LYP level and for each of them, structures, binding energies and vibrational frequencies are derived. The interplay between theory and experiments shows the coexistence of different adsorption configurations, the foremost ones featuring the interaction of one F atom with a fivefold coordinated Ti4+ of the surface. These two adsorption models, which mostly differ for the orientation of the adsorbate with respect to the surface, feature a binding energy of -45.6 and -41.0 kJ mol-1 according to dispersion corrected DFT calculations. The favorable adsorption interaction appears as an important requirement toward the application of titanium dioxide technologies for the photocatalytic degradation of halon 1113.

  15. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

    PubMed

    De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

    2011-04-12

    An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems.

  16. Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

    PubMed

    De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

    2011-04-12

    An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems. PMID:26606357

  17. First principles calculations of oxygen adsorption on the UN(0 0 1) surface

    NASA Astrophysics Data System (ADS)

    Zhukovskii, Yu. F.; Bocharov, D.; Kotomin, E. A.; Evarestov, R. A.; Bandura, A. V.

    2009-01-01

    Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

  18. Enhanced Adsorption of Hydroxyl- and Amino-Substituted Aromatic Chemicals to Nitrogen-Doped Multiwall Carbon Nanotubes: A Combined Batch and Theoretical Calculation Study.

    PubMed

    Zuo, Linzi; Guo, Yong; Li, Xiao; Fu, Heyun; Qu, Xiaolei; Zheng, Shourong; Gu, Cheng; Zhu, Dongqiang; Alvarez, Pedro J J

    2016-01-19

    A large effort is being made to develop nanosorbents with tunable surface chemistry for enhanced adsorption affinity and selectivity toward target organic contaminants. Heteroatom N-doped multiwall carbon nanotubes (N-MCNT) were synthesized by chemical vapor deposition of pyridine and were further investigated for the adsorptive removal of several aromatic chemicals varying in electronic donor and acceptor ability from aqueous solutions using a batch technique. Compared with commercial nondoped multiwall carbon nanotubes (MCNT), N-MCNT had similar specific surface area, morphology, and pore-size distribution but more hydrophilic surfaces and more surface defects due to the doping of graphitic and pyridinic N atoms. N-MCNT exhibited enhanced adsorption (2-10 folds) for the π-donor chemicals (2-naphthol and 1-naphthalmine) at pH ∼6 but similar adsorption for the weak π-donor chemical (naphthalene) and even lower adsorption (up to a 2-fold change) for the π-acceptor chemical (1,3-dinitrobenzene). The enhanced adsorption of 2-naphthol and 1-naphthalmine to N-MCNT was mainly attributed to the favored π-π electron-donor-acceptor (EDA) interaction between the π-donor adsorbate molecule and the polarized N-heterocyclic aromatic ring (π-acceptor) on N-MCNT. The proposed adsorption enhancement mechanisms were further tested through the pH effects on adsorption and the density function theory (DFT) calculation. The results show for the first time that the adsorptive interaction of π-donor aromatic compounds with carbon nanomaterials can be facilitated by N-doping.

  19. Thermodynamic investigations using molecular dynamics simulations with potential of mean force calculations for cardiotoxin protein adsorption on mixed self-assembled monolayers.

    PubMed

    Hung, Shih-Wei; Hsiao, Pai-Yi; Lu, Ming-Chang; Chieng, Ching-Chang

    2012-10-25

    Understanding protein adsorption onto solid surfaces is of critical importance in the field of bioengineering, especially for applications such as medical implants, diagnostic biosensors, drug delivery systems, and tissue engineering. This study proposed the use of molecular dynamics simulations with potential of mean force (PMF) calculations to identify and characterize the mechanisms of adsorption of a protein molecule on a designed surface. A set of model systems consisting of a cardiotoxin (CTX) protein and mixed self-assembled monolayer (SAM) surfaces were used as examples. The set of mixed SAM surfaces with varying topographies were created by mixing alkanethiol chains of different lengths. The results revealed that CTX proteins underwent similar conformal changes upon adsorption onto the various mixed SAMs but showed distinctive characteristics in free energy profiles. Enhancement of the adsorption affinity, i.e., the change in free energy of adsorption, for mixed SAMs was demonstrated by using atomic force microscopic measurements. A component analysis conducted to quantify the physical mechanisms that promoted CTX adsorption revealed contributions from both SAMs and the solvent. Further component analyses of thermodynamic properties, such as the free energy, enthalpy, and entropy, indicated that the contribution from SAMs was driven by enthalpy, and the contribution from the solvent was driven by entropy. The results indicated that CTX adsorption was an entropy-driven process, and the entropic component from the solvent, i.e., the hydrophobic interaction, was the major driving force for CTX adsorption onto SAMs. The study also concluded that the surfaces composed of mixtures of SAMs with different chain lengths promoted the adsorption of CTX protein.

  20. Enhanced Adsorption of Hydroxyl- and Amino-Substituted Aromatic Chemicals to Nitrogen-Doped Multiwall Carbon Nanotubes: A Combined Batch and Theoretical Calculation Study.

    PubMed

    Zuo, Linzi; Guo, Yong; Li, Xiao; Fu, Heyun; Qu, Xiaolei; Zheng, Shourong; Gu, Cheng; Zhu, Dongqiang; Alvarez, Pedro J J

    2016-01-19

    A large effort is being made to develop nanosorbents with tunable surface chemistry for enhanced adsorption affinity and selectivity toward target organic contaminants. Heteroatom N-doped multiwall carbon nanotubes (N-MCNT) were synthesized by chemical vapor deposition of pyridine and were further investigated for the adsorptive removal of several aromatic chemicals varying in electronic donor and acceptor ability from aqueous solutions using a batch technique. Compared with commercial nondoped multiwall carbon nanotubes (MCNT), N-MCNT had similar specific surface area, morphology, and pore-size distribution but more hydrophilic surfaces and more surface defects due to the doping of graphitic and pyridinic N atoms. N-MCNT exhibited enhanced adsorption (2-10 folds) for the π-donor chemicals (2-naphthol and 1-naphthalmine) at pH ∼6 but similar adsorption for the weak π-donor chemical (naphthalene) and even lower adsorption (up to a 2-fold change) for the π-acceptor chemical (1,3-dinitrobenzene). The enhanced adsorption of 2-naphthol and 1-naphthalmine to N-MCNT was mainly attributed to the favored π-π electron-donor-acceptor (EDA) interaction between the π-donor adsorbate molecule and the polarized N-heterocyclic aromatic ring (π-acceptor) on N-MCNT. The proposed adsorption enhancement mechanisms were further tested through the pH effects on adsorption and the density function theory (DFT) calculation. The results show for the first time that the adsorptive interaction of π-donor aromatic compounds with carbon nanomaterials can be facilitated by N-doping. PMID:26669961

  1. Surfactant-free synthesis of octahedral ZnO/ZnFe2O4 heterostructure with ultrahigh and selective adsorption capacity of malachite green.

    PubMed

    Liu, Jue; Zeng, Min; Yu, Ronghai

    2016-01-01

    A new octahedral ZnO/ZnFe2O4 heterostructure has been fabricated through a facile surfactant-free solvothermal method followed by thermal treatment. It exhibits a record-high adsorption capacity (up to 4983.0 mg·g(-1)) of malachite green (MG), which is a potentially harmful dye in prevalence and should be removed from wastewater and other aqueous solutions before discharging into the environment. The octahedral ZnO/ZnFe2O4 heterostructure also demonstrates strong selective adsorption towards MG from two kinds of mixed solutions: MG/methyl orange (MO) and MG/rhodamine B (RhB) mixtures, indicating its promise in water treatment.

  2. Surfactant-free synthesis of octahedral ZnO/ZnFe2O4 heterostructure with ultrahigh and selective adsorption capacity of malachite green

    PubMed Central

    Liu, Jue; Zeng, Min; Yu, Ronghai

    2016-01-01

    A new octahedral ZnO/ZnFe2O4 heterostructure has been fabricated through a facile surfactant-free solvothermal method followed by thermal treatment. It exhibits a record-high adsorption capacity (up to 4983.0 mg·g−1) of malachite green (MG), which is a potentially harmful dye in prevalence and should be removed from wastewater and other aqueous solutions before discharging into the environment. The octahedral ZnO/ZnFe2O4 heterostructure also demonstrates strong selective adsorption towards MG from two kinds of mixed solutions: MG/methyl orange (MO) and MG/rhodamine B (RhB) mixtures, indicating its promise in water treatment. PMID:27142194

  3. Surfactant-free synthesis of octahedral ZnO/ZnFe2O4 heterostructure with ultrahigh and selective adsorption capacity of malachite green

    NASA Astrophysics Data System (ADS)

    Liu, Jue; Zeng, Min; Yu, Ronghai

    2016-05-01

    A new octahedral ZnO/ZnFe2O4 heterostructure has been fabricated through a facile surfactant-free solvothermal method followed by thermal treatment. It exhibits a record-high adsorption capacity (up to 4983.0 mg·g‑1) of malachite green (MG), which is a potentially harmful dye in prevalence and should be removed from wastewater and other aqueous solutions before discharging into the environment. The octahedral ZnO/ZnFe2O4 heterostructure also demonstrates strong selective adsorption towards MG from two kinds of mixed solutions: MG/methyl orange (MO) and MG/rhodamine B (RhB) mixtures, indicating its promise in water treatment.

  4. Surfactant-free synthesis of octahedral ZnO/ZnFe2O4 heterostructure with ultrahigh and selective adsorption capacity of malachite green.

    PubMed

    Liu, Jue; Zeng, Min; Yu, Ronghai

    2016-01-01

    A new octahedral ZnO/ZnFe2O4 heterostructure has been fabricated through a facile surfactant-free solvothermal method followed by thermal treatment. It exhibits a record-high adsorption capacity (up to 4983.0 mg·g(-1)) of malachite green (MG), which is a potentially harmful dye in prevalence and should be removed from wastewater and other aqueous solutions before discharging into the environment. The octahedral ZnO/ZnFe2O4 heterostructure also demonstrates strong selective adsorption towards MG from two kinds of mixed solutions: MG/methyl orange (MO) and MG/rhodamine B (RhB) mixtures, indicating its promise in water treatment. PMID:27142194

  5. Ultrasond-assisted synthesis of Fe3O4/SiO2 core/shell with enhanced adsorption capacity for diazinon removal

    NASA Astrophysics Data System (ADS)

    Farmany, Abbas; Mortazavi, Seyede Shima; Mahdavi, Hossein

    2016-10-01

    Fe3O4/SiO2 core/shell nanocrystals were synthesized by ultrasond-assisted procedure. The core/shell nanocrystals were characterized using XRD, FT-IR spectroscopy, SEM and BET. The BET analysis confirmed that iron oxide nanocrystal with the surface area of 208.0 m2/g can be used as an excellent adsorbent for organic and inorganic pollutants. The core/shell nanocrystal was used as an adsorbent for removal of insecticide O,O-diethyl-O[2-isopropyl-6-methylpyridimidinyl] phosphorothioate (diazinon). In continue the influence of different parameters such as pH, adsorbent dosage and shaking time on the adsorption capacity were studied. The experimental data were fitted well with the pseudo-second-order kinetic model (R2=0.9706). The adsorption isotherm was described well by Langmuir isotherm.

  6. 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.

  7. Adsorption of metal-phthalocyanine molecules onto the Si(111) surface passivated by δ doping: Ab initio calculations

    NASA Astrophysics Data System (ADS)

    Veiga, R. G. A.; Miwa, R. H.; McLean, A. B.

    2016-03-01

    We report first-principles calculations of the energetic stability and electronic properties of metal-phthalocyanine (MPc) molecules (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed on the δ -doped Si(111)-B (√{3 }×√{3 }) reconstructed surface. (i) It can be seen that CrPc, MnPc, FePc, and CoPc are chemically anchored to the topmost Si atom. (ii) Contrastingly, the binding of the NiPc, CuPc, and ZnPc molecules to the Si (111 ) -B (√{3 }×√{3 }) surface is exclusively ruled by van der Waals interactions, the main implication being that these molecules may diffuse and rearrange to form clusters and/or self-organized structures on this surface. The electronic structure calculations reveal that in point (i), owing to the formation of the metal-Si covalent bond, the net magnetic moment of the molecule is quenched by 1 μB , remaining unchanged in point (ii). In particular, the magnetic moment of CuPc (1 μB ) is preserved after adsorption. Finally, we verify that the formation of ZnPc, CuPc, and NiPc molecular (self-assembled) arrangements on the Si(111)-B (√{3 }×√{3 } ) surface is energetically favorable, in good agreement with recent experimental findings.

  8. 75 FR 43059 - Mandatory Reliability Standards for the Calculation of Available Transfer Capability, Capacity...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-07-23

    ...-Power System; and Standards for Business Practices and Communications Protocols for Public Utilities..., Order No. 729-A, 131 FERC ] 61,109 (2010). \\2\\ Standards for Business Practices and Communication... of Available Transfer Capability, Capacity Benefit Margins, Transmission Reliability Margins,...

  9. 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.

  10. Evaluation of the isosteric heat of adsorption at zero coverage for hydrogen on activated carbons

    NASA Astrophysics Data System (ADS)

    Dohnke, E.; Beckner, M.; Romanos, J.; Olsen, R.; Wexler, C.; Pfeifer, P.

    2011-03-01

    Activated carbons made from corn cob show promise as materials for high-capacity hydrogen storage. As part of our characterization of these materials, we are interested in learning how different production methods affect the adsorption energies. In this talk, we will show how hydrogen adsorption isotherms may be used to calculate these adsorption energies at zero coverage using Henry's law. We will additionally discuss differences between the binding energy and the isosteric heat of adsorption by applying this analysis at different temperatures.

  11. Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

    PubMed

    Singh, Baljinder; Singh, Satvinder; Singh, Janpreet; Saini, G S S; Mehta, D S; Singh, Gurinder; Tripathi, S K; Kaura, Aman

    2015-11-11

    Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface. PMID:26510134

  12. 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.

  13. PREDICTING THE ADSORPTION CAPACITY OF ACTIVATED CARBON FOR EMERGING ORGANIC CONTAMINANTS FROM FUNDAMENTAL ADSORBENT AND ADSORBATE PROPERTIES - PRESENTATION

    EPA Science Inventory

    A quantitative structure-property relationship (QSPR) was developed and combined with the Polanyi-Dubinin-Manes model to predict adsorption isotherms of emerging contaminants on activated carbons with a wide range of physico-chemical properties. Affinity coefficients (βl

  14. Investigation on NOx adsorption in [M‧]-MAPO-5 (M = Si, Ti; M‧ = Ag, Cu) by density functional theory calculation

    NASA Astrophysics Data System (ADS)

    Liu, Jiexiang; Zhang, Xiaoguang

    2013-01-01

    NO, N2O and NO2 adsorption in [M‧]-MAPO-5 (M = Si, Ti; M‧ = Ag, Cu) models of the modified aluminophosphate molecular sieves was investigated by density functional theory (DFT) method. The equilibrium structural parameters and adsorption energies were obtained and compared. The structural parameters of NO and NO2 in the adsorbed state had a distinct change than that of N2O compared to their free gas state. [M‧]-MAPO-5 was more effective for the activation of NOx molecule compared to [M‧]-AlMOR (M‧ = Ag, Cu) models of the modified mordenite in our previous studies. The adsorption energies data indicated that adsorption strength of NOx followed the decreasing order of NO2 > NO > N2O. And adsorption complexes in η1-N mode were much stabler than that in η1-O mode, which was similar to that in [M‧]-AlMOR. [Cu]-MAPO-5 had a much stronger adsorption for NOx than [Ag]-MAPO-5. And [M‧]-SiMOR had a little stronger adsorption for NOx than [M‧]-TiMOR. Furthermore, the resistance capabilities of [M‧]-MAPO-5 to SO2, H2O and O2 were studied and analyzed. The interaction mechanism of NOx adsorption in [M‧]-MAPO-5 was also discussed by natural bond orbital (NBO) analysis, which was in reasonable agreement with the adsorption interaction strengths.

  15. Preparation of hybrid organic-inorganic mesoporous silicas applied to mercury removal from aqueous media: Influence of the synthesis route on adsorption capacity and efficiency.

    PubMed

    Pérez-Quintanilla, Damián; Sánchez, Alfredo; Sierra, Isabel

    2016-06-15

    New hybrid organic-inorganic mesoporous silicas were prepared by employing three different synthesis routes and mercury adsorption studies were done in aqueous media using the batch technique. The organic ligands employed for the functionalization were derivatives of 2-mercaptopyrimidine or 2-mercaptothiazoline, and the synthesis pathways used were post-synthesis, post-synthesis with surface ion-imprinting and co-condensation with ion-imprinting. The incorporation of functional groups and the presence of ordered mesopores in the organosilicas was confirmed by XRD, TEM and SEM, nitrogen adsorption-desorption isotherms, (13)C MAS-NMR, (29)Si MAS-NMR, elemental and thermogravimetric analysis. The highest adsorption capacity and selectivity observed was for the material functionalized with 2-mercaptothiazoline ligand by means the co-condensation with ion-imprinting route (1.03 mmol g(-1) at pH 6). The prepared material could be potential sorbent for the extraction of this heavy metal from environmental and drinking waters. PMID:27023632

  16. Preparation of hybrid organic-inorganic mesoporous silicas applied to mercury removal from aqueous media: Influence of the synthesis route on adsorption capacity and efficiency.

    PubMed

    Pérez-Quintanilla, Damián; Sánchez, Alfredo; Sierra, Isabel

    2016-06-15

    New hybrid organic-inorganic mesoporous silicas were prepared by employing three different synthesis routes and mercury adsorption studies were done in aqueous media using the batch technique. The organic ligands employed for the functionalization were derivatives of 2-mercaptopyrimidine or 2-mercaptothiazoline, and the synthesis pathways used were post-synthesis, post-synthesis with surface ion-imprinting and co-condensation with ion-imprinting. The incorporation of functional groups and the presence of ordered mesopores in the organosilicas was confirmed by XRD, TEM and SEM, nitrogen adsorption-desorption isotherms, (13)C MAS-NMR, (29)Si MAS-NMR, elemental and thermogravimetric analysis. The highest adsorption capacity and selectivity observed was for the material functionalized with 2-mercaptothiazoline ligand by means the co-condensation with ion-imprinting route (1.03 mmol g(-1) at pH 6). The prepared material could be potential sorbent for the extraction of this heavy metal from environmental and drinking waters.

  17. Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

    DOE PAGES

    Bellucci, Francesco; Lee, Sang Soo; Kubicki, James D.; Bandura, Andrei V.; Zhang, Zhan; Wesolowski, David J.; Fenter, Paul

    2015-01-29

    We study adsorption of Rb+ to the quartz(101)–aqueous interface at room temperature with specular X-ray reflectivity, resonant anomalous X-ray reflectivity, and density functional theory. The interfacial water structures observed in deionized water and 10 mM RbCl solution at pH 9.8 were similar, having a first water layer at height of 1.7 ± 0.1 Å above the quartz surface and a second layer at 4.8 ± 0.1 Å and 3.9 ± 0.8 Å for the water and RbCl solutions, respectively. The adsorbed Rb+ distribution is broad and consists of presumed inner-sphere (IS) and outer-sphere (OS) complexes at heights of 1.8 ±more » 0.1 and 6.4 ± 1.0 Å, respectively. Projector-augmented planewave density functional theory (DFT) calculations of potential configurations for neutral and negatively charged quartz(101) surfaces at pH 7 and 12, respectively, reveal a water structure in agreement with experimental results. These DFT calculations also show differences in adsorbed speciation of Rb+ between these two conditions. At pH 7, the lowest energy structure shows that Rb+ adsorbs dominantly as an IS complex, whereas at pH 12 IS and OS complexes have equivalent energies. The DFT results at pH 12 are generally consistent with the two site Rb distribution observed from the X-ray data at pH 9.8, albeit with some differences that are discussed. In conclusion, surface charge estimated on the basis of the measured total Rb+ coverage was -0.11 C/m2, in good agreement with the range of the surface charge magnitudes reported in the literature.« less

  18. Changing the adsorption capacity of coal-based honeycomb monoliths for pollutant removal from liquid streams by controlling their porosity

    NASA Astrophysics Data System (ADS)

    Gatica, José M.; Harti, Sanae; Vidal, Hilario

    2010-09-01

    Coal-based honeycomb monoliths extruded using methods developed for ceramic materials have been used to retain methylene blue and p-nitrophenol from aqueous solutions. The influence of the filters' thermal treatment on their textural properties and performance as adsorbents was examined. Characterization by N 2 physisorption, mercury porosimetry and scanning electron microscopy along with adsorption tests under dynamic conditions suggest that, depending on the pollutant and its initial concentration, it can be more convenient to previously submit the monoliths to a simple carbonization or to an additional activation, with or without preoxidation, as a consequence of their different resulting pore structures. Infrared spectroscopy indicates that their different adsorption behaviour seems not to be related to differences in their surface chemical groups. In addition, axial crushing tests show that the monoliths have an acceptable mechanical resistance for the application investigated.

  19. Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study.

    PubMed

    Ahadi, Zohreh; Shadman, Muhammad; Yeganegi, Saeed; Asgari, Farid

    2012-07-01

    Hydrogen adsorption in multi-walled boron nitride nanotubes and their arrays was studied using grand canonical Monte Carlo simulation. The results show that hydrogen storage increases with tube diameter and the distance between the tubes in multi-walled boron nitride nanotube arrays. Also, triple-walled boron nitride nanotubes present the lowest level of hydrogen physisorption, double-walled boron nitride nanotubes adsorb hydrogen better when the diameter of the inner tube diameter is sufficiently large, and single-walled boron nitride nanotubes adsorb hydrogen well when the tube diameter is small enough. Boron nitride nanotube arrays adsorb hydrogen, but the percentage of adsorbed hydrogen (by weight) in boron nitride nanotube arrays is rather similar to that found in multi-walled boron nitride nanotubes. Also, when the Langmuir and Langmuir-Freundlich equations were fitted to the simulated data, it was found that multi-layer adsorptivity occurs more prominently as the number of walls and the tube diameter increase. However, in single-walled boron nitride nanotubes with a small diameter, the dominant mechanism is monolayer adsorptivity.

  20. Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study.

    PubMed

    Ahadi, Zohreh; Shadman, Muhammad; Yeganegi, Saeed; Asgari, Farid

    2012-07-01

    Hydrogen adsorption in multi-walled boron nitride nanotubes and their arrays was studied using grand canonical Monte Carlo simulation. The results show that hydrogen storage increases with tube diameter and the distance between the tubes in multi-walled boron nitride nanotube arrays. Also, triple-walled boron nitride nanotubes present the lowest level of hydrogen physisorption, double-walled boron nitride nanotubes adsorb hydrogen better when the diameter of the inner tube diameter is sufficiently large, and single-walled boron nitride nanotubes adsorb hydrogen well when the tube diameter is small enough. Boron nitride nanotube arrays adsorb hydrogen, but the percentage of adsorbed hydrogen (by weight) in boron nitride nanotube arrays is rather similar to that found in multi-walled boron nitride nanotubes. Also, when the Langmuir and Langmuir-Freundlich equations were fitted to the simulated data, it was found that multi-layer adsorptivity occurs more prominently as the number of walls and the tube diameter increase. However, in single-walled boron nitride nanotubes with a small diameter, the dominant mechanism is monolayer adsorptivity. PMID:22160758

  1. Evaluation of adsorption capacities of humic acids extracted from Algerian soil on polyaniline for application to remove pollutants such as Cd(II), Zn(II) and Ni(II) and characterization with cavity microelectrode.

    PubMed

    Terbouche, Achour; Ramdane-Terbouche, Chafia Ait; Hauchard, Didier; Djebbar, Safia

    2011-01-01

    The adsorption capacities of new humic acids isolated from Yakouren forest (YHA) and Sahara (Tamenrasset: THA) soils (Algeria) and commercial humic acid (PFHA) on polyaniline emeraldine base (PEB) were studied at pH 6.6. Also the adsorption of heavy metals such as Cd2+, Zn2+ and Ni2+ on humic acid-polyaniline systems (HA-PEB) was investigated at the same conditions. HA-PEB compounds were characterized by scanning electron microscopy (SEM), infrared spectrometry and cavity microelectrode. In addition, batch adsorption and cavity microelectrode were used in the adsorption study of Cd2+, Zn2+ and Ni2+ on HA-PEB. To develop biocaptors of polluting metals using a cavity microelectrode modified by HA-PEB systems, the adsorption kinetic and adsorption capacity were investigated. The SEM analysis showed that the presence of humic acid affected the PEB surface and caused the formation of a granular morphology. The maximum adsorption capacities (q(max)) of PFHA, THA and YHA determined by adsorption isotherms were 91.31, 132.1 and 151.0 mg/g, respectively. Batch adsorption results showed that q(max) of Cd2+, Zn2+ and Ni2+ on HA-PEB followed the order: THA-PEB > YHA-PEB > PFHA-PEB. The voltammograms obtained with HA-PEB modified cavity microelectrode showed the appearance of new redox couples reflecting the adsorption of HA on PEB. Metal-humic acid-polyaniline voltammograms were characterized by appearance of oxidation-reduction couples or reduction wave corresponding to metal. Finally, the result may be exploited to develop a biocaptor based on the cavity microelectrode amended by THA-PEB and YHA-PEB.

  2. CTAB-assisted synthesis of mesoporous F-N-codoped TiO{sub 2} powders with high visible-light-driven catalytic activity and adsorption capacity

    SciTech Connect

    Xie Yi Zhao Xiujian Li Yuanzhi; Zhao Qingnan; Zhou Xuedong; Yuan Qihua

    2008-08-15

    This article describes the preparation of mesoporous rod-like F-N-codoped TiO{sub 2} powder photocatalysts with anatase phase via a sol-gel route at the temperature of 373 K, using cetyltrimethyl ammonium bromide (CTAB) as surfactant. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and UV-visible diffuse reflectance spectra (UV-vis DRS). The results showed that the photocatalysts possessed a homogeneous pore diameter and a high surface area of 106.3-160.7 m{sup 3} g{sup -1}. The increasing CTAB reactive concentration extended the visible-light absorption up to 600 nm. The F-N-codoped TiO{sub 2} powders exhibited significant higher adsorption capacity for methyl orange (MO) than that of Degussa P25 and showed more than 6 times higher visible-light-induced catalytic degradation for MO than that of P25. - Graphical abstract: The introduction of surfactant CTAB not only extended the visible light absorption of mesoporous F-N-codoped TiO{sub 2} up to 600 nm but also significantly enhanced the adsorption capacity and visible-light-induced degradation for methyl orange. Mesoporous rod-like F-N-codoped TiO{sub 2} powder photocatalysts were synthesized via a sol-gel route at low temperature of 373 K.

  3. A comparison of three adsorption equations and sensitivity study of parameter uncertainty effects on adsorption refrigeration thermal performance estimation

    NASA Astrophysics Data System (ADS)

    Zhao, Yongling; Hu, Eric; Blazewicz, Antoni

    2012-02-01

    This paper presents isosteric-based adsorption equilibrium tests of three activated carbon samples with methanol as an adsorbate. Experimental data was fitted into Langmuir equation, Freundlich equation and Dubinin-Astakov (D-A) equation, respectively. The fitted adsorption equations were compared in terms of agreement with experimental data. Moreover, equation format's impacts on calculation of the coefficient of performance (COP) and refrigeration capacity of an adsorption refrigeration system was analyzed. In addition, the sensitivity of each parameter in each adsorption equation format to the estimation of cycle's COP and refrigeration capacity was investigated. It was found that the D-A equation is the best form for presenting the adsorptive property of a carbon-methanol working pair. The D-A equation is recommended for estimating thermal performance of an adsorption refrigeration system because simulation results obtained using the D-A equation are less sensitive to errors of experimentally determined D-A equation's parameters.

  4. Adsorption of RuSex (x =1-5) cluster on Se-doped graphene: First principle calculations

    NASA Astrophysics Data System (ADS)

    Üzengi Aktürk, O.; Tomak, M.

    2015-08-01

    We have investigated the adsorption of RuSex (x =1-5) cluster on Se-doped graphene. The change of the adsorption energy with the number of Se atoms and magnetization values are investigated. Electronic properties of adsorption of RuSex (x =1-5) cluster on Se-doped graphene are investigated. The highest adsorption energy belongs to RuSe adsorbate. The biggest magnetization value belongs to RuSe2 adsorbate. This adsorbate makes the substrate half metallic. This property is important in electronic device applications. It is observed that substitutional Se atom changes the electronic properties of graphene. This substitution makes graphene metallic. While RuSe, RuSe4,RuSe5 adsorbate make substrate metallic, RuSe3 makes it semiconducting. Generally, it is found that there is a charge transfer from the substrate to clusters within the Löwdin analysis. This is in line with the charge difference results.

  5. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane

    SciTech Connect

    Mielke, Steven L. E-mail: truhlar@umn.edu; Truhlar, Donald G. E-mail: truhlar@umn.edu

    2015-01-28

    We present an improved version of our “path-by-path” enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P{sup −6}) to O(P{sup −12}), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational–rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan–Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300–3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

  6. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane.

    PubMed

    Mielke, Steven L; Truhlar, Donald G

    2015-01-28

    We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

  7. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane.

    PubMed

    Mielke, Steven L; Truhlar, Donald G

    2015-01-28

    We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities. PMID:25637967

  8. Polyamine-Cladded 18-Ring-Channel Gallium Phosphites with High-Capacity Hydrogen Adsorption and Carbon Dioxide Capture.

    PubMed

    Sie, Ming-Jhe; Lin, Chia-Her; Wang, Sue-Lein

    2016-06-01

    In this study, we synthesized a unique inorganic framework bearing the largest 18-membered-ring channels in gallium phosphites, denoted as NTHU-15, which displayed genuine porosity even though large organic templates were present. The idea of using the "template-cladded" strategy succeeded in releasing channel space of up to ∼24% of the unit-cell volume as highly positive-charged organic templates were manipulated to cling to the anionic inorganic walls. NTHU-15 showed both high H2 uptake of 3.8 mmol/g at 77 K and effective CO2 adsorption of ∼2.4 mmol/g at 298 K, which surpassed those of all other known extra-large-channel inorganic framework structures. NTHU-15 has been successful at overcoming the long-standing problem of organic-templated extra-large-channel structures as opposed to a "true open" framework. Moreover, it realized practical gas sorption functionality in innovated metal phosphites. In view of its high stability in hot water and high selectivity for CO2 adsorption, NTHU-15 may be the first novel inorganic framework material to be applied to the field of flue gas cleaning. PMID:27181272

  9. Effect of cetyl trimethyl ammonium bromide concentration on structure, morphology and carbon dioxide adsorption capacity of calcium hydroxide based sorbents

    NASA Astrophysics Data System (ADS)

    Hlaing, Nwe Ni; Vignesh, K.; Sreekantan, Srimala; Pung, Swee-Yong; Hinode, Hirofumi; Kurniawan, Winarto; Othman, Radzali; Thant, Aye Aye; Mohamed, Abdul Rahman; Salim, Chris

    2016-02-01

    Calcium hydroxide (Ca(OH)2) has been proposed as an important material for industrial, architectural, and environmental applications. In this study, calcium acetate was used as a precursor and cetyl trimethyl ammonium bromide (CTAB) was used as a surfactant to synthesize Ca(OH)2 based adsorbents for carbon dioxide (CO2) capture. The effect of CTAB concentration (0.2-0.8 M) on the structure, morphology and CO2 adsorption performance of Ca(OH)2 was studied in detail. The synthesized samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, field emission scanning electron microscopy (FESEM), BET surfaced area and thermogravimetry-differential thermal analysis (TG-DTA) techniques. The phase purity, crystallite size, Brunauer-Emmett-Teller (BET) surface area and CO2 adsorption performance of Ca(OH)2 precursor adsorbents were significantly increased when the concentration of CTAB was increased. XRD results showed that pure Ca(OH)2 phase was obtained at the CTAB concentration of 0.8 M. TGA results exhibited that 0.8 M of CTAB-assisted Ca(OH)2 precursor adsorbent possessed a residual carbonation conversion of ∼56% after 10 cycles.

  10. Capacity of adsorption of Pb2+ and Ni2+ from aqueous solutions by chitosan produced from silkworm chrysalides in different degrees of deacetylation.

    PubMed

    Paulino, Alexandre T; Guilherme, Marcos R; Reis, Adriano V; Tambourgi, Elias B; Nozaki, Jorge; Muniz, Edvani C

    2007-08-17

    The binding capacities of chitin (CT) and chitosan (CS) produced from silkworm chrysalides were investigated aiming at their future application in the removal of Pb2+ and Ni2+ from wastewaters. CS with 75% deacetylation degree (DD) exhibited good binding performance for Pb(2+), but bad efficiency for Ni2+. The maximum binding capacity obtained from isotherms for CS-Pb was 141.10 mg g(-1) and 52.81 mg g(-1) for CS-Ni. The binding capacities for CT were 32.01 mg g(-1) for Pb2+ and 61.24 mg g(-1) for Ni2+. The authors attribute these behaviors to two main factors: (i) the large ionic size of Pb2+ and (ii) the steric hindrance due to CT acetyl groups. Metal binding onto CS was evaluated by the Freundlich and Langmuir isotherm models. The parameter values obtained from the isotherm analysis confirmed that Pb2+ and Ni2+ interact differently with CS and that various factors influence their adsorption. Thermogravimetric analysis (TGA) showed that the thermal behavior of CS with 75% deacetylation degree was in the same profile of standard CS; however, the binding of the metals onto its structure affects the curve profile. PMID:17258857

  11. Determination of binding capacity and adsorption enthalpy between Human Glutamate Receptor (GluR1) peptide fragments and kynurenic acid by surface plasmon resonance experiments.

    PubMed

    Csapó, E; Majláth, Z; Juhász, Á; Roósz, B; Hetényi, A; Tóth, G K; Tajti, J; Vécsei, L; Dékány, I

    2014-11-01

    The interaction between kynurenic acid (KYNA) and two peptide fragments (ca. 30 residues) of Human Glutamate Receptor 201-300 (GluR1) using surface plasmon resonance (SPR) spectroscopy was investigated. Because of the medical interest in the neuroscience, GluR1 is one of the important subunits of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptors (AMPAR). AMPARs are ionotoropic glutamate receptors, which are mediating fast synaptic transmission and are crucial for plasticity in the brain. On the other hand, KYNA has been suggested to have neuroprotective activity and it has been considered for apply in therapy in certain neurobiological disorders. In this article the adsorption of the GluR1201-230 and GluR1231-259 peptides were studied on gold biosensor chip. The peptides were chemically bonded onto the gold surface via thiol group of L-cysteine resulted in the formation of peptide monolayer on the SPR chip surface. Because the GluR1231-259 peptide does not contain L-cysteine the Val256 was replaced by Cys256. The cross sectional area and the surface orientation of the studied peptides were determined by SPR and theoretical calculations (LOMETS) as well. The binding capability of KYNA on the peptide monolayer was studied in the concentration range of 0.1-5.0 mM using 150 mM NaCl ionic strength at pH 7.4 (±0.02) in phosphate buffer solutions. In order to determine the binding enthalpy the experiments were carried out between +10°C and +40°C. The heat of adsorption was calculated by using adsorption isotherms at different surface loading of KYNA on the SPR chip.

  12. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

  13. [Water environmental capacity calculation model for the rivers in drinking water source conservation area].

    PubMed

    Chen, Ding-jiang; Lü, Jun; Shen, Ye-na; Jin, Shu-quan; Shi, Yi-ming

    2008-09-01

    Based on the one-dimension model for water environmental capacity (WEC) in river, a new model for the WEC estimation in river-reservoir system was developed in drinking water source conservation area (DWSCA). In the new model, the concept was introduced that the water quality target of the rivers in DWSCA was determined by the water quality demand of reservoir for drinking water source. It implied that the WEC of the reservoir could be used as the water quality control target at the reach-end of the upstream rivers in DWSCA so that the problems for WEC estimation might be avoided that the differences of the standards for a water quality control target between in river and in reservoir, such as the criterions differences for total phosphorus (TP)/total nitrogen (TN) between in reservoir and in river according to the National Surface Water Quality Standard of China (GB 3838-2002), and the difference of designed hydrology conditions for WEC estimation between in reservoir and in river. The new model described the quantitative relationship between the WEC of drinking water source and of the river, and it factually expressed the continuity and interplay of these low water areas. As a case study, WEC for the rivers in DWSCA of Laohutan reservoir located in southeast China was estimated using the new model. Results indicated that the WEC for TN and TP was 65.05 t x a(-1) and 5.05 t x a(-1) in the rivers of the DWSCA, respectively. According to the WEC of Laohutan reservoir and current TN and TP quantity that entered into the rivers, about 33.86 t x a(-1) of current TN quantity should be reduced in the DWSCA, while there was 2.23 t x a(-1) of residual WEC of TP in the rivers. The modeling method was also widely applicable for the continuous water bodies with different water quality targets, especially for the situation of higher water quality control target in downstream water body than that in upstream.

  14. Incorrect calculation of power outputs masks the ergogenic capacity of creatine supplementation.

    PubMed

    Havenetidis, Konstadinos; Cooke, Carlton B; Butterly, Ron; King, Roderick F G J

    2006-10-01

    This study assessed the effect of incorrect calculation of power output measurement on the ergogenic properties of creatine. Fifteen males performed repeated Wingate anaerobic tests, under baseline, placebo, and creatine conditions. Statistics showed significant differences (p < 0.05) following creatine-supplemented conditions compared with placebo conditions, whereas no significant differences existed between the baseline and placebo conditions. However, the performance enhancement effect of creatine became significant only when the corrected (for the inertia of the flywheel) method was employed for measuring peak and minimum power. Mean (+/- SD) values across all cycle sprints for placebo versus creatine were 1033 +/- 100 W versus 1130 +/- 95 W for peak power and 385 +/- 78 W versus 427 +/- 70 W for minimum power. No significant differences were shown using the uncorrected method for peak power (756 +/- 97 W versus 786 +/- 88 W) and minimum power 440 +/- 64 W pre versus 452 +/- 65 W post). In conclusion, the present study suggests that the potentiating effect of creatine might be underestimated if the inertial effects of the flywheel are not considered in power output determination. PMID:17111019

  15. Heat Capacity Uncertainty Calculation for the Eutectic Mixture of Biphenyl/Diphenyl Ether Used as Heat Transfer Fluid: Preprint

    SciTech Connect

    Gomez, J. C.; Glatzmaier, G. C.; Mehos, M.

    2012-09-01

    The main objective of this study was to calculate the uncertainty at 95% confidence for the experimental values of heat capacity of the eutectic mixture of biphenyl/diphenyl ether (Therminol VP-1) determined from 300 to 370 degrees C. Twenty-five samples were evaluated using differential scanning calorimetry (DSC) to obtain the sample heat flow as a function of temperature. The ASTM E-1269-05 standard was used to determine the heat capacity using DSC evaluations. High-pressure crucibles were employed to contain the sample in the liquid state without vaporizing. Sample handling has a significant impact on the random uncertainty. It was determined that the fluid is difficult to handle, and a high variability of the data was produced. The heat capacity of Therminol VP-1 between 300 and 370 degrees C was measured to be equal to 0.0025T+0.8672 with an uncertainty of +/- 0.074 J/g.K (3.09%) at 95% confidence with T (temperature) in Kelvin.

  16. Rapid and accurate determination of total lung capacity (TLC) from routine chest radiograms using a programmable hand-held calculator.

    PubMed

    Rodgers, R P; Tannen, R

    1983-01-01

    Since its appearance in 1960, the method of Barnhard and associates for the determination of total lung capacity (TLC) from routine chest radiograms has been widely studied in normal and diseased subjects. The method appears to be as accurate as the current definitive procedure, total body plethysmography. The method is in routine use in major medical institutions where the procedure has been automated, but the method does not seem to have gained the wide use it deserves. This is likely due to the tedium of the technique when performed manually--a single determination can require 30 min. We present here an implementation of the Barnhard method for the HP41-C hand-held programmable calculator. In conjunction with the use of a transparent reticle used for obtaining the required measurements, the program allows a single measurement to be made in under 12 minutes. We hope this technique will make radiographic TLC measurements more broadly accessible to the medical profession. PMID:6872526

  17. Tuning the work function of VO2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Chen, Lanli; Wang, Xiaofang; Shi, Siqi; Cui, Yuanyuan; Luo, Hongjie; Gao, Yanfeng

    2016-03-01

    VO2 is an attractive material for application to thermochromic optoelectronic devices such as smart windows, and Ag/VO2 double-layered structure can effectively decrease the phase transition temperature (Tc) of VO2 thin film, which is very important for practical application of VO2. Previous works has shown that the decrease in phase transition temperature (Tc) seems to be relevant with the work function of VO2 in Ag/VO2 double-layered thin film, although the underlying mechanism of tuning its Tc by Ag incorporation and adsorption on the VO2(1 0 0) surface has been rarely investigated. Our first-principles calculations reveal that the adsorption of Ag atoms on the VO2(1 0 0) surface rather than incorporation of Ag exhibits a lower work function, which is ascribed to an integrated effect of charge transfer from Ag to VO2(1 0 0) surface and enhanced surface dipole moment. The results suggest that the decrease in work function of VO2 with Ag adsorption favors the reduction in Tc. The current findings are helpful to understand the fundamental mechanism for yielding high-efficiency VO2-based optoelectronic devices.

  18. Comparisons between adsorption and diffusion of alkali, alkaline earth metal atoms on silicene and those on silicane: Insight from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Bo, Xu; Huan-Sheng, Lu; Bo, Liu; Gang, Liu; Mu-Sheng, Wu; Chuying, Ouyang

    2016-06-01

    The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory. Silicane is staler against the metal adatoms than silicene. Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene. Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed. However, the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate. Combining the adsorption energy with the diffusion energy barriers, it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage. In order to avoid forming a metal cluster, we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane. Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials. Project supported by the Natural Science Foundation of Jiangxi Province, China (Grant Nos. 20152ACB21014, 20151BAB202006, and 20142BAB212002) and the Fund from the Jiangxi Provincial Educational Committee, China (Grant No. GJJ14254). Bo Xu is also supported by the Oversea Returned Project from the Ministry of Education, China.

  19. Adsorption of inert gases including element 118 on noble metal and inert surfaces from ab initio Dirac-Coulomb atomic calculations.

    PubMed

    Pershina, V; Borschevsky, A; Eliav, E; Kaldor, U

    2008-10-14

    The interaction of the inert gases Rn and element 118 with various surfaces has been studied on the basis of fully relativistic ab initio Dirac-Coulomb CCSD(T) calculations of atomic properties. The calculated polarizability of element 118, 46.3 a.u., is the largest in group 18, the ionization potential is the lowest at 8.91 eV, and the estimated atomic radius is the largest, 4.55 a.u. These extreme values reflect, in addition to the general trends in the Periodic Table, the relativistic expansion and destabilization of the outer valence 7p(3/2) orbital. Van der Waals coefficients C(3) and adsorption enthalpies DeltaH(ads) of Ne through element 118 on noble metals and inert surfaces, such as quartz, ice, Teflon, and graphite, were calculated in a physisorption model using the atomic properties obtained. The C(3) coefficients were shown to steadily increase in group 18, while the increase in DeltaH(ads) from Ne to Rn does not continue to element 118: The large atomic radius of the latter element is responsible for a decrease in the interaction energy. We therefore predict that experimental distinction between Rn and 118 by adsorption on these types of surfaces will not be feasible. A possible candidate for separating the two elements is charcoal; further study is needed to test this possibility.

  20. Mobility and adsorption capacity of Pb and Zn in a polluted soil from a road environment: laboratory batch experiments.

    PubMed

    Delmas, C; Larpin, L; Legret, M; Astruc, M

    2002-04-01

    A study of the mobility of lead and zinc in a contaminated soil from a road environment was conducted in order to evaluate the risk of groundwater contamination due to rainwater infiltration. The mobility of trace metals was evaluated using single chemical extractions and single-element sorption experiments. The distribution of trace metallic elements on the various soil fractions investigated with the use of sequential extractions, both before and after single extraction or sorption experiments, enabled the monitoring of changes in their localization. Metals are slightly extracted by sodium chloride solutions. High extraction yield was obtained for lead using EDTA. Lead was removed from the "acid-soluble", "reducible" and "oxidizable" fractions. In contrast, zinc was less dissolved by means of complexation with EDTA, yet it showed very high sensitivity to variations in pH. Following single extractions, metals were redistributed in the "exchangeable" fraction. Sorption experiments evaluated the capacity of the soil to retain additional lead and zinc inputs. The results reveal that pH influences the sorption of these metals and the initial pollution present in the soil may induce desorption phenomena with respect to zinc. The high initial concentrations present in the soil do not seem to prevent the retention of additional metal in significant quantities. Added metals were located in the "exchangeable", "add-soluble" and "reducible" fractions.

  1. Adsorption of sulfur dioxide on ammonia-treated activated carbon fibers

    USGS Publications Warehouse

    Mangun, C.L.; DeBarr, J.A.; Economy, J.

    2001-01-01

    A series of activated carbon fibers (ACFs) and ammonia-treated ACFs prepared from phenolic fiber precursors have been studied to elucidate the role of pore size, pore volume, and pore surface chemistry on adsorption of sulfur dioxide and its catalytic conversion to sulfuric acid. As expected, the incorporation of basic functional groups into the ACFs was shown as an effective method for increasing adsorption of sulfur dioxide. The adsorption capacity for dry SO2 did not follow specific trends; however the adsorption energies calculated from the DR equation were found to increase linearly with nitrogen content for each series of ACFs. Much higher adsorption capacities were achieved for SO2 in the presence of oxygen and water due to its catalytic conversion to H2SO4. The dominant factor for increasing adsorption of SO2 from simulated flue gas for each series of fibers studied was the weight percent of basic nitrogen groups present. In addition, the adsorption energies calculated for dry SO2 were shown to be linearly related to the adsorption capacity of H2SO4 from this flue gas for all fibers. It was shown that optimization of this parameter along with the pore volume results in higher adsorption capacities for removal of SO2 from flue gases. ?? 2001 Elsevier Science Ltd. All rights reserved.

  2. Method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. 2. CO/MgO(001).

    PubMed

    Staemmler, Volker

    2011-06-30

    The method of local increments is used in connection with an embedded cluster approach and wave function based quantum chemical ab initio methods to describe the adsorption of a single CO molecule on the MgO(001) surface. The first step in this approach is a conventional Hartree-Fock calculation. The occupied orbitals are then localized by means of the Foster-Boys localization procedure, and the full system is decomposed into several "subunits" that consist of the orbitals localized at the CO molecule and at the Mg and O atoms of the MgO cluster. The correlation energy is expanded into a series of local n-body increments that are evaluated separately and independently. In this way, big savings in computer time can be achieved because (a) the treatment of a large system is replaced with a series of much faster calculations for small subsystems and (b) the big basis sets necessary for describing dispersion effects are only needed for the atoms in the respective subsystem while all other atoms can be treated by medium size Hartree-Fock type basis sets. The coupled electron pair approach, CEPA, an approximate coupled cluster method, is used to calculate the correlation energies of the various subsystems. For the vertical adsorption of CO on top a Mg atom of the MgO(001) surface with the C atom toward Mg, the individual one- and two-body increments are calculated as functions of the CO-MgO separation and a full potential energy curve is constructed from them. A very shallow minimum with an adsorption energy of 0.016 eV at a Mg-C distance of 3.04 Å is found at the Hartree-Fock level, while inclusion of correlation (dispersion) effects shortens the Mg-C distance to 2.59 Å and yields a much larger adsorption energy of 0.124 eV. This is in very good agreement with the best experimental value of 0.14 eV. The basis set superposition error, BSSE, was fully corrected for by the counterpoise method and the bonding mechanism was analyzed at the Hartree-Fock level by means of

  3. Method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. 2. CO/MgO(001).

    PubMed

    Staemmler, Volker

    2011-06-30

    The method of local increments is used in connection with an embedded cluster approach and wave function based quantum chemical ab initio methods to describe the adsorption of a single CO molecule on the MgO(001) surface. The first step in this approach is a conventional Hartree-Fock calculation. The occupied orbitals are then localized by means of the Foster-Boys localization procedure, and the full system is decomposed into several "subunits" that consist of the orbitals localized at the CO molecule and at the Mg and O atoms of the MgO cluster. The correlation energy is expanded into a series of local n-body increments that are evaluated separately and independently. In this way, big savings in computer time can be achieved because (a) the treatment of a large system is replaced with a series of much faster calculations for small subsystems and (b) the big basis sets necessary for describing dispersion effects are only needed for the atoms in the respective subsystem while all other atoms can be treated by medium size Hartree-Fock type basis sets. The coupled electron pair approach, CEPA, an approximate coupled cluster method, is used to calculate the correlation energies of the various subsystems. For the vertical adsorption of CO on top a Mg atom of the MgO(001) surface with the C atom toward Mg, the individual one- and two-body increments are calculated as functions of the CO-MgO separation and a full potential energy curve is constructed from them. A very shallow minimum with an adsorption energy of 0.016 eV at a Mg-C distance of 3.04 Å is found at the Hartree-Fock level, while inclusion of correlation (dispersion) effects shortens the Mg-C distance to 2.59 Å and yields a much larger adsorption energy of 0.124 eV. This is in very good agreement with the best experimental value of 0.14 eV. The basis set superposition error, BSSE, was fully corrected for by the counterpoise method and the bonding mechanism was analyzed at the Hartree-Fock level by means of

  4. Storage capacity and vibration frequencies of guest molecules in CH4 and CO2 hydrates by first-principles calculations.

    PubMed

    Cao, Xiaoxiao; Su, Yan; Liu, Yuan; Zhao, Jijun; Liu, Changling

    2014-01-01

    Using first-principle calculations at B97-D/6-311++G(2d,2p) level, we systematically explore the gas capacity of five standard water cavities (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) in clathrate hydrate and study the inclusion complexes to infer general trends in vibrational frequencies of guest molecules as a function of cage size and number of guest molecules. In addition, the Raman spectra of hydrates from CO2/CH4 gases are simulated. From our calculations, the maximum cage occupancy of the five considered cages (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) is one, one, two, three, and seven for both CH4 and CO2 guest molecules, respectively. Meanwhile, the optimum cage occupancy are one, one, one, two, and four for CO2 molecules and one, one, two, three, and five for CH4 molecules, respectively. Both the C-H stretching frequency of CH4 and the C-O stretching frequency of CO2 gradually decrease as size of the water cages increases. Meanwhile, the C-H stretching frequency gradually increases as the amount of CH4 molecules in the water cavity (e.g., 5(12)6(8)) increases.

  5. 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.

  6. 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

  7. Calculation of thermal conductivity, thermal diffusivity and specific heat capacity of sedimentary rocks using petrophysical well logs

    NASA Astrophysics Data System (ADS)

    Fuchs, Sven; Balling, Niels; Förster, Andrea

    2015-12-01

    In this study, equations are developed that predict for synthetic sedimentary rocks (clastics, carbonates and evapourates) thermal properties comprising thermal conductivity, specific heat capacity and thermal diffusivity. The rock groups are composed of mineral assemblages with variable contents of 15 major rock-forming minerals and porosities of 0-30 per cent. Petrophysical properties and their well-logging-tool-characteristic readings were assigned to these rock-forming minerals and to pore-filling fluids. Relationships are explored between each thermal property and other petrophysical properties (density, sonic interval transit time, hydrogen index, volume fraction of shale and photoelectric absorption index) using multivariate statistics. The application of these relations allows computing continuous borehole profiles for each rock thermal property. The uncertainties in the prediction of each property vary depending on the selected well-log combination. Best prediction is in the range of 2-8 per cent for the specific heat capacity, of 5-10 per cent for the thermal conductivity, and of 8-15 for the thermal diffusivity, respectively. Well-log derived thermal conductivity is validated by laboratory data measured on cores from deep boreholes of the Danish Basin, the North German Basin, and the Molasse Basin. Additional validation of thermal conductivity was performed by comparing predicted and measured temperature logs. The maximum deviation between these logs is <3 °C. The thermal-conductivity calculation allowed an evaluation of the depth range in which the palaeoclimatic effect on the subsurface temperature field can be observed in the North German Basin. This effect reduces the surface heat-flow density by 25 mW m-2.

  8. Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe-Clay Mineral Surfaces from First-Principles Calculations

    SciTech Connect

    Alexandrov, Vitali Y.; Rosso, Kevin M.

    2013-10-02

    Interfacial reactivity of redox-active iron-bearing mineral surfaces plays a crucial role in many environmental processes including biogeochemical cycling of various elements and contaminants. Herein, we apply density-functional-theory (DFT) calculations to provide atomistic insights into the heterogeneous reaction between aqueous Fe(II) and the Fe-bearing clay mineral nontronite Fe2Si4O10(OH)2 by studying its adsorption mechanism and interfacial Fe(II)-Fe(III) electron transfer (ET) at edge and basal surfaces. We find that edge-bound Fe(II) adsorption complexes at different surface sites (ferrinol, silanol and mixed) may coexist on both (010) and (110) edge facets, with complexes at ferrinol FeO(H) sites being the most energetically favorable and coupled to proton transfer. Calculation of the ET activation energy suggests that interfacial ET into dioctahedral Fe(III) sheets is probable at the clay edges and occurs predominantly but not exclusively through the complexes adsorbed at ferrinol sites and might also involve mixed sites. No clear evidence is found for complexes on basal surface that are compatible with ET through the basal sheet despite this experimentally hypothesized ET interface. This study suggests a strong pH-dependence of Fe(II) surface complexation at basal versus edge facets and highlights the importance of the protonation state of bridging ligands and proton coupled electron transfer to facilitate ET into Fe-rich clay minerals.

  9. Collagen fiber immobilized Myrica rubra tannin and its adsorption to UO2(2+).

    PubMed

    Liao, Xuepin; Lu, Zhongbi; Du, Xiao; Liu, Xin; Shi, Bi

    2004-01-01

    Tannins, which are rich in ortho-hydroxyl groups, have a high affinity for UO2(2+). In this paper, Myrica rubra tannin was immobilized on collagen fiber by an aldehydic cross-linking reaction to prepare a novel adsorbent for uranium (UO2(2+)) recovery from wastewater. The adsorption equilibrium, the adsorption kinetics, and the effects of temperature and pH on the adsorption equilibrium were investigated in detail. It was found that the Myrica rubra tannin immobilized on collagen fiber exhibits an excellent adsorption capacity for UO2(2+). The adsorption capacity at 293 K and pH 5.0 was as high as 1.19 mmol UO2(2+)/g (283.3 mgU/g) when the initial concentration of UO2(2+) in solution was 7.5 mmol/L. The adsorption isotherms could be described by the Freundlich equation, and the increase of temperature promoted the adsorption to UO2(2+) . The adsorption kinetics data were fitted very well by the pseudosecond-order rate model, and the equilibrium adsorption capacity calculated by the pseudo-second-order rate model was almost the same as that determined by the actual measurement with the error < or = 4%. The pH has a significant effect on the adsorption process. According to our experiments, the suitable pH scope should be 5-8.

  10. 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.

  11. Removal of cesium from simulated liquid waste with countercurrent two-stage adsorption followed by microfiltration.

    PubMed

    Han, Fei; Zhang, Guang-Hui; Gu, Ping

    2012-07-30

    Copper ferrocyanide (CuFC) was used as an adsorbent to remove cesium. Jar test results showed that the adsorption capacity of CuFC was better than that of potassium zinc hexacyanoferrate. Lab-scale tests were performed by an adsorption-microfiltration process, and the mean decontamination factor (DF) was 463 when the initial cesium concentration was 101.3μg/L, the dosage of CuFC was 40mg/L and the adsorption time was 20min. The cesium concentration in the effluent continuously decreased with the operation time, which indicated that the used adsorbent retained its adsorption capacity. To use this capacity, experiments on a countercurrent two-stage adsorption (CTA)-microfiltration (MF) process were carried out with CuFC adsorption combined with membrane separation. A calculation method for determining the cesium concentration in the effluent was given, and batch tests in a pressure cup were performed to verify the calculated method. The results showed that the experimental values fitted well with the calculated values in the CTA-MF process. The mean DF was 1123 when the dilution factor was 0.4, the initial cesium concentration was 98.75μg/L and the dosage of CuFC and adsorption time were the same as those used in the lab-scale test. The DF obtained by CTA-MF process was more than three times higher than the single-stage adsorption in the jar test.

  12. Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on graphene.

    PubMed

    Lorenz, Marco; Civalleri, Bartolomeo; Maschio, Lorenzo; Sgroi, Mauro; Pullini, Daniele

    2014-09-15

    The physisorption of water on graphene is investigated with the hybrid density functional theory (DFT)-functional B3LYP combined with empirical corrections, using moderate-sized basis sets such as 6-31G(d). This setup allows to model the interaction of water with graphene going beyond the quality of classical or semiclassical simulations, while still keeping the computational costs under control. Good agreement with respect to Coupled Cluster with singles and doubles excitations and perturbative triples (CCSD(T)) results is achieved for the adsorption of a single water molecule in a benchmark with two DFT-functionals (Perdew/Burke/Ernzerhof (PBE), B3LYP) and Grimme's empirical dispersion and counterpoise corrections. We apply the same setting to graphene supported by epitaxial hexagonal boron nitride (h-BN), leading to an increased interaction energy. To further demonstrate the achievement of the empirical corrections, we model, entirely from first principles, the electronic properties of graphene and graphene supported by h-BN covered with different amounts of water (one, 10 water molecules per cell and full coverage). The effect of h-BN on these properties turns out to be negligibly small, making it a good candidate for a substrate to grow graphene on. PMID:25056422

  13. Synthesis and CO₂ adsorption properties of molecularly imprinted adsorbents.

    PubMed

    Zhao, Yi; Shen, Yanmei; Bai, Lu; Hao, Rongjie; Dong, Liyan

    2012-02-01

    A series of molecularly imprinted adsorbents of CO(2) were developed by molecular self-assembly procedures, using ethanedioic acid, acrylamide, and ethylene glycol dimethacrylate as template, functional monomer, and cross-linker, respectively. Textural properties of these adsorbents were characterized by N(2) adsorption experiment, thermo-gravimetric analysis, and Fourier transform infrared spectroscopy. CO(2) adsorption capacities of adsorbents were investigated by thermo-gravimetric balance under 15% CO(2)/85% Ar atmosphere. Adsorption selectivity of CO(2) was studied by fixed-bed adsorption/desorption experiments. All the adsorbents displayed good thermal stability at 200 °C. Among them, MIP1b, with the higher amine content, exhibited the largest CO(2) capacity, which maintained steady after 50 adsorption-desorption cycles. Although MIP3 showed the highest specific surface, the CO(2) capacity was lower than that of MIP1b. CO(2) adsorption mechanism of molecularly imprinted adsorbents was determined to be physical sorption according to the adsorption enthalpies integrated from the DSC heatflow profiles. The calculated separation factors of CO(2) under 15% CO(2)/85% N(2) atmosphere were above 100 for all adsorbents.

  14. Influence of heat treatment of rayon-based activated carbon fibers on the adsorption of formaldehyde.

    PubMed

    Rong, Haiqin; Ryu, Zhenyu; Zheng, Jingtang; Zhang, Yuanli

    2003-05-15

    The influence of heat treatment of rayon-based activated carbon fibers on the adsorption behavior of formaldehyde was studied. Heat treatment in an inert atmosphere of nitrogen for rayon-based activated carbon fibers (ACFs) resulted in a significant increase in the adsorption capacities and prolongation of breakthrough time on removing of formaldehyde. The effect of different heat-treatment conditions on the adsorption characteristics was investigated. The porous structure parameters of the samples under study were investigated using nitrogen adsorption at the low temperature 77.4 K. The pore size distributions of the samples under study were calculated by density functional theory. With the aid of these analyses, the relationship between structure and adsorption properties of rayon-based ACFs for removing formaldehyde was revealed. Improvement of their performance in terms of adsorption selectivity and adsorption rate for formaldehyde were achieved by heat post-treatment in an inert atmosphere of nitrogen.

  15. First-Principles Calculation Study of Mechanism of Cation Adsorption Selectivity of Zeolites: A Guideline for Effective Removal of Radioactive Cesium

    NASA Astrophysics Data System (ADS)

    Nakamura, Hiroki; Okumura, Masahiko; Machida, Masahiko

    2013-02-01

    Zeolites have attracted attention in the reprocessing of radioactive nuclear waste because of their high selective affinity for radioisotopes of Cs. Very recently, their useful properties have been widely utilized in decontamination after the accident at the Fukushima Daiichi Nuclear Power Plants. In this study, we study the high selectivity in the Cs adsorption of zeolites using first-principles calculations and clarify the mechanism of the cation selectivity of zeolites. We obtain energy surfaces on all capture locations for Cs/Na ions inside the micropores of a zeolite, ``mordenite'', and find three crucial conditions for the highly ion-selective exchange of Na for Cs: i) micropores with a radius of ˜3 Å, ii) a moderate Al/Si ratio, and iii) a uniform distribution of Al atoms around each micropore. These insights suggest a guideline for developing zeolites with high Cs selectivity and for enhancing the cation selectivity in more general situations.

  16. 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

  17. Carbonaceous materials for adsorptive refrigerators

    NASA Astrophysics Data System (ADS)

    Buczek, B.; Wolak, E.

    2012-06-01

    Carbon monoliths prepared from hard coal precursors were obtained. The porous structure of the monoliths was evaluated on the basis of nitrogen adsorption — desorption equilibrium data. The investigated monoliths have a well-developed microporous structure with significant specific surface area (S BET ). Equilibrium studies of methanol vapour adsorption were used to characterize the methanol adsorptive capacity that was determined using a volumetric method. The heat of wetting by methanol was determined in order to estimate the energetic effects of the adsorption process. The results of the investigations show that all monoliths exhibit high adsorption capacity and high heat of wetting with methanol.

  18. Isosteric heats of adsorption for activated carbons made from corn cob

    NASA Astrophysics Data System (ADS)

    Beckner, M.; Olsen, R.; Romanos, J.; Burress, J.; Dohnke, E.; Carter, S.; Casteel, G.; Wexler, C.; Pfeifer, P.

    2010-03-01

    Activated carbons made from corn cob show promise as materials for high-capacity hydrogen storage. As part of our characterization of these materials, we are interested in learning how different production methods affect the adsorption energies. In this talk, we will present experimentally measured isosteric heats of adsorption for various activated carbons calculated using the Clausius-Clayperon equation and hydrogen isotherms at temperatures of 80 and 90K and pressures up to 100 bar measured on a volumetric instrument. We discuss differences observed between isosteric heats determined from Gibbs excess adsorption vs. absolute adsorption curves.

  19. Functionalized mesoporous silica materials for molsidomine adsorption: Thermodynamic study

    SciTech Connect

    Alyoshina, Nonna A.; Parfenyuk, Elena V.

    2013-09-15

    A series of unmodified and organically modified mesoporous silica materials was prepared. The unmodified mesoporous silica was synthesized via sol–gel synthesis in the presence of D-glucose as pore-forming agent. The functionalized by phenyl, aminopropyl and mercaptopropyl groups silica materials were prepared via grafting. The fabricated adsorbent materials were characterized by Fourier transform infrared spectroscopy (FTIR) analysis, N{sub 2} adsorption/desorption and elemental analysis methods. Then their adsorption properties for mesoionic dug molsidomine were investigated at 290–313 K and physiological pH value. Thermodynamic parameters of molsidomine adsorption on the synthesized materials have been calculated. The obtained results showed that the adsorption process of molsidomine on the phenyl modified silica is the most quantitatively and energetically favorable. The unmodified and mercaptopropyl modified silica materials exhibit significantly higher adsorption capacities and energies for molsidomine than the aminopropyl modified sample. The effects are discussed from the viewpoint of nature of specific interactions responsible for the adsorption. - Graphical abstract: Comparative analysis of the thermodynamic characteristics of molsidomine adsorption showed that the adsorption process on mesoporous silica materials is controlled by chemical nature of surface functional groups. Molsidomine adsorption on the phenyl modified silica is the most quantitatively and energetically favorable. Taking into account ambiguous nature of mesoionic compounds, it was found that molsidomine is rather aromatic than dipolar. Display Omitted - Highlights: • Unmodified and organically modified mesoporous silica materials were prepared. • Molsidomine adsorption on the silica materials was studied. • Phenyl modified silica shows the highest adsorption capacity and favorable energy. • Molsidomine exhibits the lowest affinity to aminopropyl modified silica.

  20. Electronic storage capacity of ceria: role of peroxide in Aux supported on CeO2(111) facet and CO adsorption.

    PubMed

    Liu, Yinli; Li, Huiying; Yu, Jun; Mao, Dongsen; Lu, Guanzhong

    2015-11-01

    Density functional theory (DFT+U) was used to study the adsorption of Aux (x = 1-4) clusters on the defective CeO2(111) facet and CO adsorption on the corresponding Aux/CeO2-x catalyst, in this work Aux clusters are adsorbed onto the CeO2-x + superoxide/peroxide surface. When Au1 is supported on the CeO2(111) facet with an O vacancy, the strong electronegative Au(δ-) formed is not favorable for CO adsorption. When peroxide is adsorbed on the CeO2(111) facet with the O vacancy, Aux was oxidized, resulting in stable Aux adsorption on the defective ceria surface with peroxide, which promotes CO adsorption on the Aux/CeO2-x catalyst. With more Au atoms in supported Aux clusters, CO adsorption on this surface becomes stronger. During both the Au being supported on CeO2-x and CO being adsorbed on Aux/CeO2-x, CeO2 acts as an electron buffer that can store/release the electrons. These results provide a scientific understanding for the development of high-performance rare earth catalytic materials.

  1. Studies of gas adsorption in flexible Metal-Organic frameworks

    NASA Astrophysics Data System (ADS)

    Sircar, Sarmishtha

    minutes to >60 hours, and this in turn, led to a ˜300 fold increase in capacity, convergence of capacities at similar reduced temperatures (critical temperature being the reducing parameter), discontinuities in the isotherms, lowering of gate-opening pressures, changes in the isotherm shapes as well as width of hysteresis loops. Although an experimental time effect was also seen for H2 adsorption at 77K, H2 showed no discontinuity in the adsorption isotherm, adsorption-desorption hysteresis was much less pronounced, and equilibration required significantly less time. The significant difference in rates of adsorption by different gases was attributed to an activated configurational diffusion regime in which the diffusing species moves through a corrugated surface potential when the diameter of the adsorbate approaches that of the pore. A concentration-dependent diffusion model coupled with insufficient equilibration time provides an alternate explanation to describe the stepwise adsorption behavior in GO-MOFs and the changes in capacities. A sigmoid shape of adsorption rate data at cryogenic temperatures is atypical of simple Fickian diffusion, suggesting a more complex mechanistic explanation is required to explain adsorption kinetics to GO-MOFs. Extending the unreacted shrinking core model from the field of catalyst deactivation suggests that relaxation will be much faster relative to diffusion when temperature is increased even by just 10K. From a thermodynamic perspective, adsorption isotherms on (2) demonstrate universality when pressure and temperature are scaled/reduced according to those at critical conditions. At similar reduced conditions, isotherms of gases on (2) converged and both capacity and pressure points of discontinuities showed a predictive behavior. Discrete levels of capacities were found which decrease in temperature. Existence of a universal parameter of heat of gate-opening is calculated and the heats of adsorption and structural expansion are

  2. Insights into the adsorption capacity and breakthrough properties of a synthetic zeolite against a mixture of various sulfur species at low ppb levels.

    PubMed

    Vellingiri, Kowsalya; Kim, Ki-Hyun; Kwon, Eilhann E; Deep, Akash; Jo, Sang-Hee; Szulejko, Jan E

    2016-01-15

    The sorptive removal properties of a synthetic A4 zeolite were evaluated against sulfur dioxide (SO2) and four reference reduced sulfur compounds (RSC: hydrogen sulfide (H2S), methanethiol (CH3SH), dimethyl sulfide (DMS, (CH3)2S), and dimethyl disulfide (DMDS, CH3SSCH3). To this end, a sorbent bed of untreated (as-received) A4 zeolite was loaded with gaseous standards at four concentration levels (10-100 part-per-billion (ppb (v/v)) at four different volumes (0.1, 0.2, 0.5, and 1 L increments) in both increasing (IO: 0.1-1.0 L) and decreasing volume order (DO: 1.0 to 0.1 L). Morphological properties were characterized by PXRD, FTIR, and BET analysis. The removal efficiency of SO2 decreased from 100% for all concentrations at 0.1 L (initial sample volume) to ∼82% (100 ppb) or ∼96% (10 ppb) at 3.6 L. In contrast, removal efficiency of RSC was near 100% at small loading volumes but then fell sharply, irrespective of concentration (10-100 ppb) (e.g., 32% (DMS) to 52% (H2S) at 100 ppb). The adsorption capacity of zeolite, if expressed in terms of solid-gas partition coefficient (e.g., similar to the Henry's law constant (mmol kg(-1) Pa(-1))), showed moderate variabilities with the standard concentration levels and S compound types such as the minimum of 2.03 for CH3SH (at 20 ppb) to the maximum of 13.9 for SO2 (at 10 ppb). It clearly demonstrated a notable distinction in the removal efficiency of A4 zeolite among the different S species in a mixture with enhanced removal efficiency of SO2 compared to the RSCs.

  3. [Adsorption characteristics of acetone and butanone onto honeycomb ZSM-5 molecular sieve].

    PubMed

    Du, Juan; Luan, Zhi-Qiang; Xie, Qiang; Ye, Ping-Wei; Li, Kai; Wang, Xi-Qin

    2013-12-01

    Adsorption capacity of acetone and acetone-butanone mixture onto honeycomb ZSM-5 molecular sieve was measured in this paper, and the influences of relative humidity, initial adsorbate concentration and airflow velocity on the adsorption process were investigated. Besides, adsorption performance parameters were calculated by Wheeler's equation. The results showed that relative humidity had no obvious influence on the acetone adsorption performance, which suggests that this material has good hydrophobic ability; in the low concentration range, the dynamic saturated adsorption capacity of acetone increased with the increase of initial concentration, but in the occasion of high concentration of acetone gas (more than 9 mg x L(-1)), the dynamic saturated adsorption capacity maintained at a certain level and did not vary with the increase of initial concentration; the increase of air flow velocity resulted in significant increase of acetone adsorption rate constant, at the same time the critical layer thickness of the adsorbent bed also increased significantly. In the cases of acetone-butanone mixture, the adsorption capacity of butanone onto ZSM-5 was clearly higher than that of acetone.

  4. Prediction of the adsorption behavior of elements 112 and 114 on inert surfaces from ab initio Dirac-Coulomb atomic calculations.

    PubMed

    Pershina, V; Borschevsky, A; Eliav, E; Kaldor, U

    2008-01-14

    The interaction of elements 112 and 114 with inert surfaces has been studied on the basis of fully relativistic ab initio Dirac-Coulomb CCSD(T) calculations of their atomic properties. The calculated polarizabilities of elements 112 and 114 are significantly lower than corresponding Hg and Pb values due to the relativistic contraction of the valence ns and np(12) orbitals, respectively, in the heavier elements. Due to the same reason, the estimated van der Waals radius of element 114 is smaller than that of Pb. The enthalpies of adsorption of Hg, Pb, and elements 112 and 114 on inert surfaces such as quartz, ice, and Teflon were predicted on the basis of these atomic calculations using a physisorption model. At the present level of accuracy, -DeltaH(ads) of element 112 on these surfaces is slightly (about 2 kJ/mol) larger than -DeltaH(ads)(Hg). The calculated -DeltaH(ads) of element 114 on quartz is about 7 kJ/mol and on Teflon is about 3 kJ/mol smaller than the respective values of -DeltaH(ads)(Pb). The trend of increasing -DeltaH(ads) in group 14 from C to Sn is thus reversed, giving decreasing values from Sn to Pb to element 114 due to the relativistic stabilization and contraction of the np(12) atomic orbitals. This is similar to trends shown by other atomic properties of these elements. The small difference in DeltaH(ads) of Pb and element 114 on inert surfaces obtained within a picture of physisorption contrasts with the large difference (more than 100 kJ/mol) in the chemical reactivity between these elements.

  5. Studies on adsorption of mono- and multi-chromophoric hemicyanine dyes on silver nanoparticles by surface-enhanced resonance raman and theoretical calculations

    NASA Astrophysics Data System (ADS)

    Biswas, Nandita; Thomas, Susy; Kapoor, Sudhir; Mishra, Amaresh; Wategaonkar, Sanjay; Mukherjee, Tulsi

    2008-11-01

    Structural and vibrational properties of mono- and multichromophoric hemicyanine (HC) dyes in solution and adsorbed on silver-coated films have been investigated using optical absorption and resonance Raman scattering techniques, with interpretations aided by theoretical calculations. This is the first report on the Raman spectroscopic studies of multichromophoric HC derivatives. The structure of the monomer, N-propyl-4-(p-N,N-dimethylamino styryl)pyridinium bromide (HC3), and its charged and neutral silver complexes (HC3-Ag) in the ground electronic (S0) state were optimized using density functional calculations with the B3LYP method using the 6-31G* and LANL2DZ basis sets. The ground state structure of N-hexyl-4-(p-N,N-dimethylamino styryl)pyridinium bromide (HC6) and multichromophoric HC dyes were computed using the HF /6-31G* method. The negligible shift or broadening observed in the electronic absorption and resonance Raman spectra in solution with increasing size of the HC chromophore suggests that the excitations are localized within individual monomer units in bis and tetra chromophores. However, in the tris chromophore, considerable redshift and broadening were observed, indicating a significant electronic interaction between the nonbonded electrons of the N atom and the aromatic π-system that is supported by the calculated excitation energies using the time-dependent density functional theory method. The effect of HC dye concentration on the electronic absorption spectra of the silver-coated film showed significant broadening, which was attributed to the formation of H- and J-aggregates in addition to the formation of a metal-molecule complex. A considerable redshift along various vibrations observed in the surface-enhanced resonance Raman scattering (SERRS) spectra of the HC derivatives indicates that adsorption on the silver surface leads to a considerable interaction of the electron rich moiety of HC derivatives with the silver surface. The

  6. Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems.

    PubMed

    Migliorini, Davide; Nattino, Francesco; Kroes, Geert-Jan

    2016-02-28

    The fundamental understanding of molecule-surface reactions is of great importance to heterogeneous catalysis, motivating many theoretical and experimental studies. Even though much attention has been dedicated to the dissociative chemisorption of N2 on tungsten surfaces, none of the existing theoretical models has been able to quantitatively reproduce experimental reaction probabilities for the sticking of N2 to W(110). In this work, the dissociative chemisorption of N2 on W(110) has been studied with both static electronic structure and ab initio molecular dynamics (AIMD) calculations including the surface temperature effects through surface atom motion. Calculations have been performed using density functional theory, testing functionals that account for the long range van der Waals (vdW) interactions, which were previously only considered in dynamical calculations within the static surface approximation. The vdW-DF2 functional improves the description of the potential energy surface for N2 on W(110), returning less deep molecular adsorption wells and a better ratio between the barriers for the indirect dissociation and the desorption, as suggested by previous theoretical work and experimental evidence. Using the vdW-DF2 functional less trapping-mediated dissociation is obtained compared to results obtained with standard semi-local functionals such as PBE and RPBE, improving agreement with experimental data at E(i) = 0.9 eV. However, at E(i) = 2.287 and off-normal incidence, the vdW-DF2 AIMD underestimates the experimental reaction probabilities, showing that also with the vdW-DF2 functional the N2 on W(110) interaction is not yet described with quantitative accuracy. PMID:26931713

  7. First-principles calculations of the adsorption and hydrogenation reactions of CHx(x=0,4) species on a Fe(100) surface

    SciTech Connect

    Sorescu, D.C.

    2006-04-01

    A previous set of investigations related to adsorption, diffusion, and dissociation properties of CO [D. C. Sorescu, D. L. Thompson, M. M. Hurley, and C. F. Chabalowski, Phys. Rev. B 66, 035416 (2002)] and H2 [D. C. Sorescu, Catal. Today 105, 44 (2005)] on Fe(100) surface have been extended to the case of chemisorption properties of CHx (x=0,4) species on the same surface. Similar to our previous studies, the current work is based on first-principles plane-wave calculations using spin-polarized density functional theory (DFT) and the generalized gradient approximation (GGA). The calculations employ slab geometry and periodic boundary conditions. It was determined that CHx (x=0,2) species preferentially adsorb at the four-folded sites while the CH3 species prefer the binding at the bridge site. In contradistinction, the CH4 molecule is only weakly physisorbed on the surface, independent of surface site or molecular orientation. In the case of the C atom, the adsorption investigations have been extended to include both the coverage effects as well as the possibility for absorption at subsurface sites. The presence of the C atom at either hollow or subsurface sites was found to increase the stability of the other atomic (C, H, O) and molecular or radical species [CO, CHx (x=1,4)] adsorbed on the surface. Beside chemisorption properties, the activation energies for surface diffusion have been determined for all individual CHx (x=0,3)species while in the case of C atom diffusion to subsurface sites have also been considered. Finally, we have determined the minimum energy path for the elementary hydrogenation reactions of CHx (x=0,3) species. We found that for the ensemble of surface processes involving dissociation of CO and H2 on Fe(100) surface followed by hydrogenation of CHx (x=0,3) species with formation of CH4, the CO dissociation is the rate determining step with an activation energy of 24.5 kcal/mol.

  8. 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.

  9. [Adsorption of Congo red from aqueous solution on hydroxyapatite].

    PubMed

    Zhan, Yan-Hui; Lin, Jian-Wei

    2013-08-01

    The adsorption of Congo red (CR) from aqueous solution on hydroxyapatite was investigated using batch experiments. The hydroxyapatite was effective for CR removal from aqueous solution. The adsorption kinetics of CR on hydroxyapatite well followed a pseudo-second-order model. The equilibrium adsorption data of CR on hydroxyapatite could be described by the Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. Thermodynamic parameters such as Gibbs free energy change, enthalpy change and entropy change were calculated and showed that the adsorption of CR on hydroxyapatite was spontaneous and exothermic in nature. The CR adsorption capacity for hydroxyapatite decreased significantly with increasing pH from 8 to 10. Thermal regeneration showed that hydroxyapatite could be used for six desorption-adsorption cycles with high removal efficiency for CR in each cycle. The mechanisms for CR adsorption on hydroxyapatite with pH value below the pH at point of zero charge (pH(PZC)) include electrostatic attraction, hydrogen bonding and Lewis acid-base interaction. The mechanisms for CR adsorption on hydroxyapatite with pH value above its pH(PZC) include hydrogen bonding and Lewis acid-base interaction. Results of this work indicate that hydroxyapatite is a promising adsorbent for CR removal from aqueous solution.

  10. [Adsorption of Congo red from aqueous solution on hydroxyapatite].

    PubMed

    Zhan, Yan-Hui; Lin, Jian-Wei

    2013-08-01

    The adsorption of Congo red (CR) from aqueous solution on hydroxyapatite was investigated using batch experiments. The hydroxyapatite was effective for CR removal from aqueous solution. The adsorption kinetics of CR on hydroxyapatite well followed a pseudo-second-order model. The equilibrium adsorption data of CR on hydroxyapatite could be described by the Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. Thermodynamic parameters such as Gibbs free energy change, enthalpy change and entropy change were calculated and showed that the adsorption of CR on hydroxyapatite was spontaneous and exothermic in nature. The CR adsorption capacity for hydroxyapatite decreased significantly with increasing pH from 8 to 10. Thermal regeneration showed that hydroxyapatite could be used for six desorption-adsorption cycles with high removal efficiency for CR in each cycle. The mechanisms for CR adsorption on hydroxyapatite with pH value below the pH at point of zero charge (pH(PZC)) include electrostatic attraction, hydrogen bonding and Lewis acid-base interaction. The mechanisms for CR adsorption on hydroxyapatite with pH value above its pH(PZC) include hydrogen bonding and Lewis acid-base interaction. Results of this work indicate that hydroxyapatite is a promising adsorbent for CR removal from aqueous solution. PMID:24191561

  11. 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.

  12. Rb+ adsorption at the quartz(101)-aqueous interface: comparison of resonant anomalous x-ray reflectivity with ab initio calculations

    SciTech Connect

    Bellucci, Francesco; Lee, Sang Soo; Kubicki, James D.; Bandura, Andrei V.; Zhang, Zhan; Wesolowski, David J.; Fenter, Paul

    2015-01-29

    We study adsorption of Rb+ to the quartz(101)–aqueous interface at room temperature with specular X-ray reflectivity, resonant anomalous X-ray reflectivity, and density functional theory. The interfacial water structures observed in deionized water and 10 mM RbCl solution at pH 9.8 were similar, having a first water layer at height of 1.7 ± 0.1 Å above the quartz surface and a second layer at 4.8 ± 0.1 Å and 3.9 ± 0.8 Å for the water and RbCl solutions, respectively. The adsorbed Rb+ distribution is broad and consists of presumed inner-sphere (IS) and outer-sphere (OS) complexes at heights of 1.8 ± 0.1 and 6.4 ± 1.0 Å, respectively. Projector-augmented planewave density functional theory (DFT) calculations of potential configurations for neutral and negatively charged quartz(101) surfaces at pH 7 and 12, respectively, reveal a water structure in agreement with experimental results. These DFT calculations also show differences in adsorbed speciation of Rb+ between these two conditions. At pH 7, the lowest energy structure shows that Rb+ adsorbs dominantly as an IS complex, whereas at pH 12 IS and OS complexes have equivalent energies. The DFT results at pH 12 are generally consistent with the two site Rb distribution observed from the X-ray data at pH 9.8, albeit with some differences that are discussed. In conclusion, surface charge estimated on the basis of the measured total Rb+ coverage was -0.11 C/m2, in good agreement with the range of the surface charge magnitudes reported in the literature.

  13. Reactive adsorption of SO2 on activated carbons with deposited iron nanoparticles.

    PubMed

    Arcibar-Orozco, Javier A; Rangel-Mendez, J Rene; Bandosz, Teresa J

    2013-02-15

    The effect of iron particle size anchored on the surface of commercial activated carbon on the removal of SO(2) from a gas phase was studied. Nanosize iron particles were deposited using forced hydrolysis of FeCl(3) with or without H(3)PO(4) as a capping agent. Dynamic adsorption experiments were carried out on either dry or pre-humidified materials and the adsorption capacities were calculated. The surface of the initial and exhausted materials was extensively characterized by microscopic, porosity, thermogravimetric and surface chemistry. The results indicate that the SO(2) adsorption capacity increased two and half times after the prehumidification process owing to the formation of H(2)SO(4) in the porous system. Iron species enhance the SO(2) adsorption capacity only when very small nanoparticles are deposited on the pore walls as a thin layer. Large iron nanoparticles block the ultramicropores decreasing the accessibility of the active sites and consuming oxygen that rest adsorption centers for SO(2) molecules. Iron nanoparticles of about 3-4 nm provide highly dispersed adsorption sites for SO(2) molecules and thus increase the adsorption capacity of about 80%. Fe(2)(SO(4))(3) was detected on the surface of exhausted samples. PMID:23333487

  14. Kinetics and Thermodynamics of Reserpine Adsorption onto Strong Acidic Cationic Exchange Fiber

    PubMed Central

    Guo, Zhanjing; Liu, Xiongmin; Huang, Hongmiao

    2015-01-01

    The kinetics and thermodynamics of the adsorption process of reserpine adsorbed onto the strong acidic cationic exchange fiber (SACEF) were studied by batch adsorption experiments. The adsorption capacity strongly depended on pH values, and the optimum reserpine adsorption onto the SACEF occurred at pH = 5 of reserpine solution. With the increase of temperature and initial concentration, the adsorption capacity increased. The equilibrium was attained within 20 mins. The adsorption process could be better described by the pseudo-second-order model and the Freundlich isotherm model. The calculated activation energy Ea was 4.35 kJ/mol. And the thermodynamic parameters were: 4.97<ΔH<7.44 kJ/mol, -15.29<ΔG<-11.87 kJ/mol and 41.97<ΔS<47.35 J/mol·K. The thermodynamic parameters demonstrated that the adsorption was an endothermic, spontaneous and feasible process of physisorption within the temperature range between 283 K and 323 K and the initial concentration range between 100 mg/L and 300 mg/L. All the results showed that the SACEF had a good adsorption performance for the adsorption of reserpine from alcoholic solution. PMID:26422265

  15. Adsorption of CTAB onto perlite samples from aqueous solutions.

    PubMed

    Alkan, Mahir; Karadaş, Mecit; Doğan, Mehmet; Demirbaş, Ozkan

    2005-11-15

    In this study, the adsorption properties of unexpanded and expanded perlite samples in aqueous cetyltrimethylammonium bromide (CTAB) solutions were investigated as a function of ionic strength, pH, and temperature. It was found that the amount of cetyltrimethylammonium bromide adsorbed onto unexpanded perlite was greater than that onto expanded perlite. For both perlite samples, the sorption capacity increased with increasing ionic strength and pH and decreasing temperature. Experimental data were analyzed by Langmuir and Freundlich isotherms and it was found that the experimental data were correlated reasonably well by the Freundlich adsorption isotherm. Furthermore, the isotherm parameters (KF and n) were also calculated. The adsorption enthalpy was determined from experimental data at different temperatures. Results have shown that the interaction between the perlite surface and CTAB is a physical interaction, and the adsorption process is an exothermic one.

  16. The influence of the carbon surface chemical composition on Dubinin-Astakhov equation parameters calculated from SF6 adsorption data-grand canonical Monte Carlo simulation.

    PubMed

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

    2011-10-01

    Using grand canonical Monte Carlo simulation we show, for the first time, the influence of the carbon porosity and surface oxidation on the parameters of the Dubinin-Astakhov (DA) adsorption isotherm equation. We conclude that upon carbon surface oxidation, the adsorption decreases for all carbons studied. Moreover, the parameters of the DA model depend on the number of surface oxygen groups. That is why in the case of carbons containing surface polar groups, SF(6) adsorption isotherm data cannot be used for characterization of the porosity.

  17. Adsorption of Gases on Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Mbaye, Mamadou Thiao

    This research focus in studying the interaction between various classical and quantum gases with novel carbon nanostructures, mainly carbon nanotubes (CNTs). Since their discovery by the Japanese physicist Sumio Iijima [1] carbon nanotubes have, experimentally and theoretically, been subjected to many scientific investigation. Studies of adsorption on CNTs are particularly directed toward their better usage in gas storage, gas separation, catalyst, drug delivery, and water purification. We explore the adsorption of different gases entrapped in a single, double, or multi-bundles of CNTs using computer simulations. The first system we investigate consists of Ar and Kr films adsorbed on zigzag or armchair nanotubes. Our simulations revealed that Kr atoms on intermediate size zigzag NTs undergo two phase transitions: A liquid-vapor (L→V), and liquid-commensurate (L→CS) with a fractional coverage of one Kr atoms adsorbed for every four carbon atoms. For Ar on zigzag and armchair NTs, the only transition observed is a L→V. In the second problem, we explore the adsorption of CO2 molecules in a nanotube bundle and calculate the isosteric heat of adsorption of the entrapped molecules within the groove. We observed that the lower the temperature, the higher the isosteric of adsorption. Last, we investigate the adsorption of hydrogen, Helium, and Neon gases on the groove site of two parallel nanotubes. At low temperature, the transverse motion on the plane perpendicular to the tubes' axis is frozen out and as a consequence, the heat capacity is reduced to 1/2. At high temperature, the atoms gain more degree of freedom and as a consequence the heat capacity is 5/2.

  18. MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

    NASA Astrophysics Data System (ADS)

    Zheng, Jingjing; Mielke, Steven L.; Clarkson, Kenneth L.; Truhlar, Donald G.

    2012-08-01

    We present a Fortran program package, MSTor, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsional motions by the recently proposed MS-T method. This method interpolates between the local harmonic approximation in the low-temperature limit, and the limit of free internal rotation of all torsions at high temperature. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes six utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Catalogue identifier: AEMF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 77 434 No. of bytes in distributed program, including test data, etc.: 3 264 737 Distribution format: tar.gz Programming language: Fortran 90, C, and Perl Computer: Itasca (HP Linux cluster, each node has two-socket, quad-core 2.8 GHz Intel Xeon X5560 “Nehalem EP” processors), Calhoun (SGI Altix XE 1300 cluster, each node containing two quad-core 2.66 GHz Intel Xeon “Clovertown”-class processors sharing 16 GB of main memory), Koronis (Altix UV 1000 server with 190 6-core Intel Xeon X7542 “Westmere” processors at 2.66 GHz), Elmo (Sun Fire X4600 Linux cluster with AMD Opteron cores), and Mac Pro (two 2.8 GHz Quad-core Intel Xeon

  19. 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.

  20. Evaluation of the adsorptive behavior of cesium and strontium on hydroxyapatite and zeolite for decontamination of radioactive substances.

    PubMed

    Ozeki, K; Aoki, H

    2016-08-12

    Removal of radioactive substances, such as cesium (Cs) and strontium (Sr), has become an emerging issue after the Fukushima Daiichi Nuclear Power Plant Disaster. To assess the possibility that hydroxyapatite (HA) and zeolites can be used for removal of radioactive substances, the adsorption capacities of Cs and Sr on the HA and a zeolite were investigated. The influence of Fe ions on Cs and Sr adsorption on the HA and the zeolite was also evaluated, because Fe ions are the most effective inhibitor of Cs adsorption on the zeolite.In the Cs adsorption process on the HA and the zeolite, the zeolite showed a higher adsorption ratio than the HA, and the maximum sorption capacity of the zeolite was calculated as 196 mg/g, whereas the HA showed a higher Sr adsorption ratio than the zeolite. The maximum sorption capacity of Sr on the HA was 123 mg/g. Under coexistence with Fe, Cs adsorption on the zeolite decreased with increasing Fe concentration, reaching 2.0 ± 0.8% at 0.1 M Fe concentration. In contrast, Cs adsorption on the zeolite was improved by adding the HA. In the case of coexistence of the HA, the Cs adsorption on the mixture of the HA and the zeolite was 52.4% ± 3.6 % at 0.1 M Fe concentration, although Cs adsorption on the HA alone was quite low. In the Fe adsorption processes of the HA and the zeolite, the HA exhibited a maximum sorption capacity of 256 mg/g, which was much higher than that of the zeolite (111 mg/g). The high affinity of Fe on the HA contributes to the improvement of the deteriorated Cs adsorption on the zeolite due to Fe ions. PMID:27567777

  1. Protein nanoparticle interaction: A spectrophotometric approach for adsorption kinetics and binding studies

    NASA Astrophysics Data System (ADS)

    Vaishanav, Sandeep K.; Chandraker, Kumudini; Korram, Jyoti; Nagwanshi, Rekha; Ghosh, Kallol K.; Satnami, Manmohan L.

    2016-08-01

    Investigating the protein nanoparticle interaction is crucial to understand how to control the biological interactions of nanoparticles. In this work, Model protein Bovine serum albumin (BSA) was used to evaluate the process of protein adsorption to the gold nanoparticles (GNPs) surface. The binding of a model protein (BSA) to GNPs was investigated through fluorescence quenching measurements. The strong affinities of BSA for GNPs were confirmed by the high value of binding constant (Ks) which was calculated to be 2.2 × 1011 L/mol. In this consequence, we also investigated the adsorption behavior of BSA on GNPs surface via UV-Vis spectroscopy. The effect of various operational parameters such as pH, contact time, initial BSA concentration, and temperature on adsorption of BSA was investigated using batch adsorption experiments. Kinetics of adsorption was found to follow the pseudo-second order rate equation. The suitability of Freundlich and Langmuir adsorption models to the equilibrium data was investigated. The equilibrium adsorption was well described by the Freundlich isotherm model. The maximum adsorption capacity for BSA adsorbed on GNPs was 58.71 mg/g and equilibrium constant was 0.0058 calculated by the Langmuir model at 298 K and pH = 11.0. Thermodynamic parameters showed that the adsorption of BSA onto GNPs was feasible, spontaneous, and exothermic.

  2. Heat Capacity of γ-Fe2SiO4 and Thermodynamic Calculation of Fayalite - γ-Fe2SiO4 Phase Transition Boundary

    NASA Astrophysics Data System (ADS)

    Yong, W.; Dachs, E.; Withers, A. C.; Essene, E. J.

    2007-12-01

    The low-temperature heat capacity (Cp) of γ-Fe2SiO4 was measured between 5 and 303 K using the heat capacity option of a physical properties measurement system (PPMS). Fayalite powder was used as the starting material to synthesize the γ-Fe2SiO4 at 8.5 GPa and 1273 K by a 1,000-ton Walker-type multi-anvil device at the university of Minnesota. The heat capacity data were measured at more than 100 different temperatures with both logarithmic spacing and linear spacing. The measured heat capacity data show a broad lambda-transition at 11.8 K, probably related to a paramagnetic-antiferromagnetic transition just like the 65 K transition in fayalite. The difference in the Cp between fayalite and γ-Fe2SiO4 is reduced as the temperature increases in the range of 50-300 K. The Cp and entropy of γ- Fe2SiO4 at standard temperature and pressure (S°298) are 131.1±0.6 J mol-1K-1 and 140.2±0.4 J mol-1K-1, respectively. The Gibbs free energy at standard pressure and temperature (G°f,298) is calculated to be 1,369.3±2.7 J mol-1 based on the new entropy data. Based on current thermodynamic data, the calculated phase boundary for the fayalite - γ- Fe2SiO4 transition at high temperatures and pressures is consistent with the results of previous experimental studies.

  3. In vitro adsorption of aluminum by an edible biopolymer poly(γ-glutamic acid).

    PubMed

    Rajan, Yesudoss Christu; Inbaraj, Baskaran Stephen; Chen, Bing Huei

    2014-05-21

    Accumulation of aluminum in human has been reported to be associated with dementia, Parkinson's disease, and Alzheimer's disease. The objectives of this study were to evaluate an edible biopolymer poly(γ-glutamic acid) (γ-PGA) for aluminum removal efficiency under in vitro conditions as affected by pH, contact time, aluminum concentration, temperature, ionic strength, and essential metals in both aqueous aluminum solution and simulated gastrointestinal fluid (GIF). A low aluminum adsorption occurred at pH 1.5-2.5, followed by a maximum adsorption at pH 3.0-4.0 and precipitating thereafter as aluminum hydroxide at pH > 4. Adsorption was extremely fast with 81-96% of total adsorption being attained within 1 min, reaching equilibrium in 5-10 min. Kinetic data at low (10 mg/L) and high (50 mg/L) concentrations were well described by pseudo-first-order and pseudo-second-order models, respectively. Equilibrium adsorption isotherms at different temperatures were precisely fitted by both Langmuir and Redlich-Peterson models with the maximum adsorption capacities at 25, 37, and 50 °C being 35.85, 38.68, and 44.23 mg/g, respectively. Thermodynamic calculations suggested endothermic and spontaneous nature of aluminum adsorption by γ-PGA with increased randomness at the solid/solution interface. Variation in ionic strengths did not alter the adsorption capacity, however, the incorporation of essential metals significantly reduced the aluminum adsorption by following the order copper > iron > zinc > calcium > potassium. Compared to aqueous solution, the aluminum adsorption from simulated GIF was high at all studied pH (1-4) with Langmuir monolayer adsorption capacity being 49.43 mg/g at 37 °C and pH 4. The outcome of this study suggests that γ-PGA could be used as a safe detoxifying agent for aluminum. PMID:24799126

  4. In vitro adsorption of aluminum by an edible biopolymer poly(γ-glutamic acid).

    PubMed

    Rajan, Yesudoss Christu; Inbaraj, Baskaran Stephen; Chen, Bing Huei

    2014-05-21

    Accumulation of aluminum in human has been reported to be associated with dementia, Parkinson's disease, and Alzheimer's disease. The objectives of this study were to evaluate an edible biopolymer poly(γ-glutamic acid) (γ-PGA) for aluminum removal efficiency under in vitro conditions as affected by pH, contact time, aluminum concentration, temperature, ionic strength, and essential metals in both aqueous aluminum solution and simulated gastrointestinal fluid (GIF). A low aluminum adsorption occurred at pH 1.5-2.5, followed by a maximum adsorption at pH 3.0-4.0 and precipitating thereafter as aluminum hydroxide at pH > 4. Adsorption was extremely fast with 81-96% of total adsorption being attained within 1 min, reaching equilibrium in 5-10 min. Kinetic data at low (10 mg/L) and high (50 mg/L) concentrations were well described by pseudo-first-order and pseudo-second-order models, respectively. Equilibrium adsorption isotherms at different temperatures were precisely fitted by both Langmuir and Redlich-Peterson models with the maximum adsorption capacities at 25, 37, and 50 °C being 35.85, 38.68, and 44.23 mg/g, respectively. Thermodynamic calculations suggested endothermic and spontaneous nature of aluminum adsorption by γ-PGA with increased randomness at the solid/solution interface. Variation in ionic strengths did not alter the adsorption capacity, however, the incorporation of essential metals significantly reduced the aluminum adsorption by following the order copper > iron > zinc > calcium > potassium. Compared to aqueous solution, the aluminum adsorption from simulated GIF was high at all studied pH (1-4) with Langmuir monolayer adsorption capacity being 49.43 mg/g at 37 °C and pH 4. The outcome of this study suggests that γ-PGA could be used as a safe detoxifying agent for aluminum.

  5. Structure and adsorption properties of a porous cooper hexacyanoferrate polymorph

    NASA Astrophysics Data System (ADS)

    Roque-Malherbe, R.; Carballo, E.; Polanco, R.; Lugo, F.; Lozano, C.

    2015-11-01

    The key questions addressed here were: the structure elucidation and the investigation of the adsorption space and framework expansion effect of a Cu(II) hexacyanoferrate (III) polymorph (labeled Cu-PBA-I). The structural analysis was performed with a broad set of characterization methods. Additionally, a low and high pressure carbon dioxide adsorption investigation was performed, assuming, to comprehend the adsorption experiments, that the adsorbent plus the adsorbed phase were a solid solution. We concluded: that the Cu-PBA-I presented the following composition, K1/4 Cu (II)[ Fe (III)(CN)6 ] 3 / 4⋄1/4 nH2 O , exhibited an antiferromagnetic behavior and displayed a thermally stable I 4 bar m 2 space group lattice in the degassed state. Moreover, the low pressure adsorption study allowed the calculation of the micropore volume, W=0.09 cm3/g and the isosteric heat of adsorption, qiso=19 kJ/mol; further, the high pressure adsorption data revealed an extremely high adsorption capacity owing to a framework expansion effect. Finally, the DRIFTS spectrum of adsorbed CO2 displayed peaks corresponding to carbon dioxide physically adsorbed and interacting with electron accepting Lewis acid sites. Hence, was produced an excellent adsorbent which combine porosity and anti-ferromagnetism, antagonist properties rarely found together.

  6. Preparation of char from lotus seed biomass and the exploration of its dye removal capacity through batch and column adsorption studies.

    PubMed

    Nethaji, S; Sivasamy, A; Kumar, R Vimal; Mandal, A B

    2013-06-01

    Char was obtained from lotus seed biomass by a simple single-step acid treatment process. It was used as an adsorbent for the removal of malachite green dye (MG) from simulated dye bath effluent. The adsorbent was characterized for its surface morphology, surface functionalities, and zero point charge. Batch studies were carried out by varying the parameters such as initial aqueous pH, adsorbent dosage, adsorbent particle size, and initial adsorbate concentration. Langmuir and Freundlich isotherms were used to test the isotherm data and the Freundlich isotherm best fitted the data. Thermodynamic studies were carried out and the thermodynamic parameters such as ∆G, ∆H, and ∆S were evaluated. Adsorption kinetics was carried out and the data were tested with pseudofirst-order model, pseudosecond-order model, and intraparticle diffusion model. Adsorption of MG was not solely by intraparticle diffusion but film diffusion also played a major role. Continuous column experiments were also conducted using microcolumn and the spent adsorbent was regenerated using ethanol and was repeatedly used for three cycles in the column to determine the reusability of the regenerated adsorbent. The column data were modeled with the modeling equations such as Adam-Bohart model, Bed Depth Service Time (BDST) model, and Yoon-Nelson model for all the three cycles.

  7. 2, 4 dichlorophenol (2, 4-DCP) sorption from aqueous solution using granular activated carbon and polymeric adsorbents and studies on effect of temperature on activated carbon adsorption.

    PubMed

    Ghatbandhe, A S; Yenkie, M K N

    2008-04-01

    Adsorption equilibrium, kinetics and thermodynamics of 2,4-dichlorophenol (2,4-DCP), one of the most commonly used chlorophenol, onto bituminous coal based Filtrasorb-400 grade granular activated carbon, were studied in aqueous solution in a batch system with respect to temperature. Uptake capacity of activated carbon found to increase with temperature. Langmuir isotherm models were applied to experimental equilibrium data of 2, 4-DCP adsorption and competitive studies with respect to XAD resin were carried out. Equilibrium data fitted very well to the Langmuir equilibrium model. Adsorbent monolayer capacity 'Q0, Langmuir constant 'b' and adsorption rate constant 'k(a)' were evaluated at different temperatures for activated carbon adsorption. This data was then used to calculate the energy of activation of adsorption and also the thermodynamic parameters, namely the free energy of adsorption, deltaG0, enthalpy of adsorption, deltaH0 and the entropy of adsorption deltaS0. The obtained results showed that the monolayer capacity increases with the increase in temperatures. The obtained values of thermodynamic parameters showed that adsorption of 2,4 DCP is an endothermic process. Synthetic resin was not found efficient to adsorb 2,4 DCP compared to activated carbon. The order of adsorption efficiencies of three resins used in the study found as XAD7HP > XAD4 > XAD1180.

  8. Phosphate adsorption performance of a novel filter substrate made from drinking water treatment residuals.

    PubMed

    Wang, Wendong; Ma, Cui; Zhang, Yinting; Yang, Shengjiong; Shao, Yue; Wang, Xiaochang

    2016-07-01

    Phosphate is one of the most predominant pollutants in natural waters. Laboratory experiments were conducted to investigate the phosphate adsorption performance of a (NFS) made from drinking water treatment residuals. The adsorption of phosphate on the NFS fitted well with the Freundlich isotherm and pseudo second-order kinetic models. At pH7.0, the maximum adsorption capacity of 1.03mg/g was achieved at 15°C corresponding to the wastewater temperature in cold months, and increased notably to 1.31mg/g at 35°C. Under both acidic conditions (part of the adsorption sites was consumed) and basic conditions (negative charges formed on the surface of NFS, which led to a static repulsion of PO4(3-) and HPO4(2-)), the adsorption of phosphate was slightly inhibited. Further study showed that part of the adsorption sites could be recovered by 0.25mol/L NaOH. The activation energy was calculated to be above 8.0kJ/mol, indicating that the adsorption of phosphate on NFS was probably a chemical process. Considering the strong phosphate adsorption capacity and recoverability, NFS showed great promise on enhancing phosphate removal from the secondary treated wastewater in the filtration process. PMID:27372133

  9. Phosphate adsorption performance of a novel filter substrate made from drinking water treatment residuals.

    PubMed

    Wang, Wendong; Ma, Cui; Zhang, Yinting; Yang, Shengjiong; Shao, Yue; Wang, Xiaochang

    2016-07-01

    Phosphate is one of the most predominant pollutants in natural waters. Laboratory experiments were conducted to investigate the phosphate adsorption performance of a (NFS) made from drinking water treatment residuals. The adsorption of phosphate on the NFS fitted well with the Freundlich isotherm and pseudo second-order kinetic models. At pH7.0, the maximum adsorption capacity of 1.03mg/g was achieved at 15°C corresponding to the wastewater temperature in cold months, and increased notably to 1.31mg/g at 35°C. Under both acidic conditions (part of the adsorption sites was consumed) and basic conditions (negative charges formed on the surface of NFS, which led to a static repulsion of PO4(3-) and HPO4(2-)), the adsorption of phosphate was slightly inhibited. Further study showed that part of the adsorption sites could be recovered by 0.25mol/L NaOH. The activation energy was calculated to be above 8.0kJ/mol, indicating that the adsorption of phosphate on NFS was probably a chemical process. Considering the strong phosphate adsorption capacity and recoverability, NFS showed great promise on enhancing phosphate removal from the secondary treated wastewater in the filtration process.

  10. Application of magnetically modified sewage sludge ash (SSA) in ionic dye adsorption.

    PubMed

    Hu, Shao-Hua; Hu, Shen-Chih

    2014-02-01

    Incineration is a traditional method of treating sewage sludge and the disposal of derived ash is a problem of secondary waste treatment. In this study, sewage sludge ash (SSA) was coated with ferrite through a ferrite process and then used as an adsorbent for ionic dyes (methylene blue [MB] and Procion Red MX-5B [PR]). The modified SSA possessed surface potential that provided electrostatic attraction toward MB and PR. Adsorbent FA10 (named on the basis of being produced from 10 g of SSA in the ferrite process) was used for the adsorption of MB. Ideal pH for adsorption was 9.0 and maximum adsorption capacity based on Langmuir isotherm equation was 22.03 mg/g. Adsorbent FA2.5 (named on the basis of being produced from 2.5 g of SSA in the ferrite process) was used for PR adsorption. Ideal pH for adsorption was 3.0 and the maximum adsorption capacity (calculated as above) was 28.82 mg/g. Kinetic results reveal that both MB and PR adsorption fit the pseudo-second-order kinetic model better than the pseudo-first-order model. The values of activation energy calculated from rate constants were 61.71 and 9.07 kJ/mol for MB and PR, respectively.

  11. A Modular Approach To Study Protein Adsorption on Surface Modified Hydroxyapatite.

    PubMed

    Ozhukil Kollath, Vinayaraj; Van den Broeck, Freya; Fehér, Krisztina; Martins, José C; Luyten, Jan; Traina, Karl; Mullens, Steven; Cloots, Rudi

    2015-07-13

    Biocompatible inorganic nano- and microcarriers can be suitable candidates for protein delivery. This study demonstrates facile methods of functionalization by using nanoscale linker molecules to change the protein adsorption capacity of hydroxyapatite (HA) powder. The adsorption capacity of bovine serum albumin as a model protein has been studied with respect to the surface modifications. The selected linker molecules (lysine, arginine, and phosphoserine) can influence the adsorption capacity by changing the electrostatic nature of the HA surface. Qualitative and quantitative analyses of linker-molecule interactions with the HA surface have been performed by using NMR spectroscopy, zeta-potential measurements, X-ray photoelectron spectroscopy, and thermogravimetric analyses. Additionally, correlations to theoretical isotherm models have been calculated with respect to Langmuir and Freundlich isotherms. Lysine and arginine increased the protein adsorption, whereas phosphoserine reduced the protein adsorption. The results show that the adsorption capacity can be controlled with different functionalization, depending on the protein-carrier selections under consideration. The scientific knowledge acquired from this study can be applied in various biotechnological applications that involve biomolecule-inorganic material interfaces. PMID:26096378

  12. A Modular Approach To Study Protein Adsorption on Surface Modified Hydroxyapatite.

    PubMed

    Ozhukil Kollath, Vinayaraj; Van den Broeck, Freya; Fehér, Krisztina; Martins, José C; Luyten, Jan; Traina, Karl; Mullens, Steven; Cloots, Rudi

    2015-07-13

    Biocompatible inorganic nano- and microcarriers can be suitable candidates for protein delivery. This study demonstrates facile methods of functionalization by using nanoscale linker molecules to change the protein adsorption capacity of hydroxyapatite (HA) powder. The adsorption capacity of bovine serum albumin as a model protein has been studied with respect to the surface modifications. The selected linker molecules (lysine, arginine, and phosphoserine) can influence the adsorption capacity by changing the electrostatic nature of the HA surface. Qualitative and quantitative analyses of linker-molecule interactions with the HA surface have been performed by using NMR spectroscopy, zeta-potential measurements, X-ray photoelectron spectroscopy, and thermogravimetric analyses. Additionally, correlations to theoretical isotherm models have been calculated with respect to Langmuir and Freundlich isotherms. Lysine and arginine increased the protein adsorption, whereas phosphoserine reduced the protein adsorption. The results show that the adsorption capacity can be controlled with different functionalization, depending on the protein-carrier selections under consideration. The scientific knowledge acquired from this study can be applied in various biotechnological applications that involve biomolecule-inorganic material interfaces.

  13. 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

  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. 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.

  16. Investigation of mono/competitive adsorption of environmentally relevant ionized weak acids on graphite: impact of molecular properties and thermodynamics.

    PubMed

    Moustafa, Ahmed M A; McPhedran, Kerry N; Moreira, Jesús; Gamal El-Din, Mohamed

    2014-12-16

    The thermodynamics of adsorption and competitive interactions of five weak acids on a graphite surface was assessed in alkaline solutions. Adsorption of the acids in mono- and multicompound solutions followed their Freundlich isotherms which suggest a diversity of graphite adsorption sites as confirmed by the presence of carboxylic and phenolic groups observed on graphite surfaces. Thermodynamic calculations assigned the formation of the negatively charged assisted hydrogen bond (-CAHB) between ionized solutes and adsorbent surface groups as the possible adsorption mechanism. However, the similar pKa values of current acids resulted in comparable free energies for -CAHB formation (ΔG(-CAHB)) being less than solvation free energies (ΔGSolv). Thus, additional ΔG is supplemented by increased hydrophobicity due to proton exchange of ionized acids with water (ΔΔG Hydrophobicity). Adsorption capacities and competition coefficients indicated that ΔΔG Hydrophobicity values depend on the neutral and ionized acid Kow. Competitive adsorption implies that multilayer adsorption may occur via hydrophobic bonding with the CH3 ends of the self-assembled layer which affects the acid adsorption capacities in mixtures as compared to monocompound solutions. The determination of adsorption mechanisms will assist in understanding of the fate and bioavailability of emerging and classical weak acids released into natural waters.

  17. Adsorption of polycyclic aromatic hydrocarbons on graphene oxides and reduced graphene oxides.

    PubMed

    Sun, Yubing; Yang, Shubin; Zhao, Guixia; Wang, Qi; Wang, Xiangke

    2013-11-01

    Graphene has attracted increasing attention in multidisciplinary studies because of its unique physical and chemical properties. Herein, the adsorption of polycyclic aromatic hydrocarbons (PAHs), such as naphthalene (NAP), anthracene (ANT), and pyrene (PYR), on reduced graphene oxides (rGOs) and graphene oxides (GOs) as a function of pH, humic acid (HA), and temperature were elucidated by means of a batch technique. For comparison, nonpolar and nonporous graphite were also employed in this study. The increasing of pH from 2 to 11 did not influence the adsorption of PAHs on rGOs, whereas the suppressed adsorption of NAP on rGOs was observed both in the presence of HA and under high-temperature conditions. Adsorption isotherms of PAHs on rGOs were in accordance with the Polanyi-Dubinin-Ashtahhov (PDA) model, providing evidence that pore filling and flat surface adsorption were involved. The saturated adsorbed capacities (in mmol g(-1)) of rGOs for PAHs calculated from the PDA model significantly decreased in the order of NAP>PYR>ANT, which was comparable to the results of theoretical calculations. The pore-filling mechanism dominates the adsorption of NAP on rGOs, but the adsorption mechanisms of ANT and PYR on rGOs are flat surface adsorption.

  18. [Rapid Synthesis of Metal Organic Framework and Its Adsorption Properties on Anonic Dyes].

    PubMed

    Sun, De-shuai; Liu, Ya-li; Zhang, Xiao-dong; Qin, Ting-ting

    2016-03-15

    The waste water containing dyes is difficult to be biochemically treated because of its deep color. Adsorption becomes an important treatment method for this kind of waste water. The iron organic framework was rapidly synthesized at room temperature, and characterized by IR and XRD. Adsorption properties of the materials were tested using four anonic dyes solutions. It was found that the iron organic framework could be formed rapidly, with higher surface area and pore volumes. The pH value of zero point charge was 3.7. The adsorption experiments showed that the iron organic material could remove more dyes in acid solution. The dye adsorption capacity increased with increasing dye concentration. These adsorption data fitted well with Langmuir thermoadsorption equation. The calculated parameter from Langmuir adsorption indicated that the adsorption process could be performed easily. The second order kinetic equation could describe the adsorption data. In addition, the structure of dyes could affect the adsorption process. The metal complex dyes could be quickly removed. PMID:27337895

  19. [Rapid Synthesis of Metal Organic Framework and Its Adsorption Properties on Anonic Dyes].

    PubMed

    Sun, De-shuai; Liu, Ya-li; Zhang, Xiao-dong; Qin, Ting-ting

    2016-03-15

    The waste water containing dyes is difficult to be biochemically treated because of its deep color. Adsorption becomes an important treatment method for this kind of waste water. The iron organic framework was rapidly synthesized at room temperature, and characterized by IR and XRD. Adsorption properties of the materials were tested using four anonic dyes solutions. It was found that the iron organic framework could be formed rapidly, with higher surface area and pore volumes. The pH value of zero point charge was 3.7. The adsorption experiments showed that the iron organic material could remove more dyes in acid solution. The dye adsorption capacity increased with increasing dye concentration. These adsorption data fitted well with Langmuir thermoadsorption equation. The calculated parameter from Langmuir adsorption indicated that the adsorption process could be performed easily. The second order kinetic equation could describe the adsorption data. In addition, the structure of dyes could affect the adsorption process. The metal complex dyes could be quickly removed.

  20. 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.

  1. [Thermodynamics adsorption and its influencing factors of chlorpyrifos and triazophos on the bentonite and humus].

    PubMed

    Zhu, Li-Jun; Zhang, Wei; Zhang, Jin-Chi; Zai, De-Xin; Zhao, Rong

    2010-11-01

    The adsorption of chlorpyrifos and triazophos on bentonite and humus was investigated by using the equilibrium oscillometry. The adsorption capacity of chlorpyrifos and triazophos on humus was great higher than bentonite at the same concentration. Equilibrium data of Langmuir, Freundlich isotherms showed significant relationship to the adsorption of chlorpyrifos and triazophos on humus (chlorpyrifos: R2 0.996 4, 0.996 3; triazophos: R2 0.998 9, 0.992 4). Langmuir isotherm was the best for chlorpyrifos and triazophos on bentonite (chlorpyrifos: R2 = 0.995 7, triazophos: R2 = 0.998 9). The pH value, adsorption equilibrium time and temperature were the main factors affecting adsorption of chlorpyrifos and triazophos on bentonite and humus. The adsorption equilibrium time on mixed adsorbent was 12h for chlorpyrifos and 6h for triazophos respectively. The mass ratio of humus and bentonite was 12% and 14% respectively, the adsorption of chlorpyrifos and triazophos was the stronglest and tended to saturation. At different temperatures by calculating the thermodynamic parameters deltaG, deltaH and deltaS, confirmed that the adsorption reaction was a spontaneous exothermic process theoretically. The adsorption was the best when the pH value was 6.0 and the temperature was 15 degrees C.

  2. [Adsorption of fluoride ions on a Ca-deficient hydroxyapatite].

    PubMed

    Li, Ling; Zhu, Zhi-Liang; Qiu, Yan-Ling; Zhang, Hua; Zhao, Jian-Fu

    2010-06-01

    A Ca-deficient hydroxyapatite (d-HAp) from the by-product of phosphate wastewater treatment has been used to remove fluoride ions. The effects of pH, coexistent calcium and magnesium ions, and chloride ions on the adsorption efficiency were investigated for the system. The results showed that d-HAp adsorbed F- efficiently within a wide pH range (4-7), and the defluoridation capacity of d-HAp remained 85%. There was no significant effect on removal of fluoride ions with addition of up to 200 times as high a concentration of Ca2+, Mg2+ and Cl-, so it suggested that d-HAp was applicable to high fluoride area. The adsorption kinetics can be described by Pseudo-second-order reaction model and the correlation coefficient R2 was 0.999 0. It was also found that the adsorption of F- on d-HAp followed the Langmuir model. The maximal static adsorption capacity was calculated as 26.11 mg x g(-1). It also suggested that ion exchange was the main mechanism during this adsorptive process. PMID:20698272

  3. How to determine the adsorption energy of the surfactant's hydrophilic head? How to estimate easily the surface activity of every simple surfactant?

    PubMed

    Karakashev, Stoyan I

    2014-10-15

    A definite way to determine the adsorption energy of the surfactant's hydrophilic head on the air water interface is presented. For this purpose, the Davies adsorption theory and the most advanced version of Helfand-Frish-Lebowitz adsorption theory were applied to the surface tension isotherms of homologous series of sodium alkyl sulfate (CnH2n+1SO4Na, n=7-12), thus deriving the equilibrium adsorption constant, the cross-sectional area of the surfactant molecule, the interaction coefficient and the cohesion constant versus the number of the carbon atoms into the alkyl sulfate molecule. Thus, the total adsorption energy of each particular homolog was calculated in line with the latest development of the adsorption theory, thus calculating the dimensionless adsorption energy of the hydrophilic head Ehead/kBT. In our particular case (SO4(-)) we calculated Ehead/kBT=-2.79, which indicates the strong propensity of the SO4(-) to be surrounded by water molecules. The procedure for calculation Ehead/kBT does not depend on the charge of the hydrophilic head. Similarly, we calculated Ehead/kBT of another six well known in the literature hydrophilic heads (COOH, OH, DMPO, DEPO, N(CH3)3(+), and NH3(+)), indicating that the adsorption energy of the CH2 group depends slightly on the type of the hydrophilic head, but it affects substantially the adsorption energy of the whole surfactant molecule. Finally, we defined and validated a parameter called adsorption capacity of surfactants with simple molecular structure, for easy estimation of their surface activity. Linear dependence between the CMC of ionic surfactants and their adsorption capacity was established.

  4. Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions

    NASA Astrophysics Data System (ADS)

    Khaled, K. F.

    2010-09-01

    The effects of thiourea derivatives, namely N-methyl thiourea (MTU), N-propyl thiourea (PTU) and N-allyl thiourea (ATU) on the corrosion behaviour of iron in 1.0 M solution of HNO 3 have been investigated in relation to the concentration of thiourea derivatives. The experimental data obtained using the techniques of weight loss, Tafel polarization and electrochemical impedance spectroscopy, EIS. The results showed that these compounds revealed a good corrosion inhibition, (ATU) being the most efficient and (MTU) the least. Computational studies have been used to find the most stable adsorption sites for thiourea derivatives. This information help to gain further insight about corrosion system, such as the most likely point of attack for corrosion on iron (1 1 0), the most stable site for thiourea derivatives adsorption and the binding energy of the adsorbed layer. The efficiency order of the inhibitors obtained by experimental results was verified by theoretical analysis.

  5. Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

    NASA Astrophysics Data System (ADS)

    Rad, Ali Shokuhi; Shabestari, Sahand Sadeghi; Mohseni, Soheil; Aghouzi, Samaneh Alijantabar

    2016-05-01

    We investigated the structure, adsorption, electronic states, and charge transfer of O3, SO2 and SO3 molecules on the surface of a B-doped graphene using density functional theory (DFT). We found weak physisorption of SO2 (-10.9 kJ/mole, using B3LYP-D) and SO3 (-15.7 kJ/mole, using B3LYP-D) on the surface of B-doped graphene while there is strong chemisorption for O3 (-96.3 kJ/mole, using B3LYP-D) on this surface. Our results suggest the potential of B-doped graphene as a selective sensor/adsorbent for O3 molecule. We noticed some change in hybridizing of boron from sp2 to sp3 upon adsorption of O3 which cases transformation of the adsorbent from 2D to 3D.

  6. The Adsorption of Reactive Blue 19 Dye onto Cucurbit[8]uril and Cucurbit[6]uril: An Experimental and Theoretical Study.

    PubMed

    Xie, Xiaomei; Li, Xiaolei; Luo, Hanhan; Lu, Huijuan; Chen, Feifei; Li, Wei

    2016-05-01

    The adsorption behavior and mechanism of Reactive Blue 19 (RB19) on cucurbit[6]uril (CB[6]) and cucurbit[8]uril (CB[8]) were investigated. The adsorption isotherm data obtained at different temperatures were fitted well to the Langmuir isotherm, and according to this model, CB[8] and CB[6] exhibited maximum monolayer adsorption capacities of 714.29 and 100.5 mg/g, respectively, at 298.15 K. The adsorption thermodynamic functions ΔG, ΔH, and ΔS were evaluated and revealed that RB19 adsorption onto CB[8] and CB[6] is a spontaneous and enthalpy-driven process. The adsorption process was determined to follow pseudo-second-order kinetics, indicating that chemisorption dominates the adsorption process. Fourier tranform IR spectroscopy, thermogravimetric analysis, and density functional theory (DFT) calculations revealed that the formation of an inclusion complex is the main driving force of adsorption. The phenyl and sulfone moieties of RB19 reside inside the cavity of CB[8], but because of the small cavity, only the sulfone of RB19 resides inside the cavity of CB[6]. Time-dependent DFT calculations revealed that all of the absorption bands of RB19 derive from π → π* transitions, while for the adsorption product of CB[8], the bands located at 590 and 287 nm derive from π → π* transitions and the bands located at 254 and 202 nm mainly derive from intermolecular charge transfer (ICT). PMID:27064317

  7. H2 adsorption in Li-decorated porous graphene

    NASA Astrophysics Data System (ADS)

    Seenithurai, S.; Pandyan, R. Kodi; Kumar, S. Vinodh; Munieswaran, P.; Saranya, C.; Mahendran, M.

    2015-06-01

    Porous graphene (PG) has been decorated with Li atoms and subsequently studied the hydrogen (H2) adsorption characteristics, by using Density Functional Theory (DFT)-based calculations. A 2×2 PG has been decorated with eight Li atoms. Upto four H2 molecules get adsorbed on each Li atom. The maximum H2 storage capacity that could be achieved in 2×2PG-8Li is 8.95 wt% which is higher than the U.S. DOE's revised target for the on-board vehicles. The average H2 adsorption binding energy is 0.535 eV/H2, which lies between 0.2-0.6 eV/H2 that is required for achieving adsorption and desorption at near ambient conditions. Thus, Li-decorated PG could be a viable option for on-board automobile applications.

  8. A Study of Adsorptive Characteristics of Australian Coals

    NASA Astrophysics Data System (ADS)

    Lan, Y. P.; Tsai, L. L.

    2012-04-01

    Ever since the Kyoto Protocol, controlling carbon dioxide emission and reducing its content in atmosphere are very important environmental issues up to today. One of the effective methods for permanent sequestration of anthropogenic CO2 is to inject CO2 into deep, unminable coal seams and recover coal bed methane at the same time. CO2-ECBM technology had been proved to be very promising to meet the needs of both environment and energy. Beside other external environment factors, capacity of CO2 adsorption and CH4 desorption are the most influencing factors in selection of sites for the geological storage of CO2. Therefore, the objective of this study is to understand the relationship between gas adsorption and CO2 sequestration, by various experiments for the characterization of Australian of coals. Generally speaking, coal seam gas comprises mostly of CH4, CO2, C2H6, and N2. However, some of the Australian coals were reported with significant amount of CO2 up to 90%, which might strongly affect their capacity of CO2 capture and storage (CCS). High to medium volatile bituminous coals from Sydney Basin and Bowen Basin, southeast Australia were selected in this study. Experiments include maceral composition and vitrinite reflectance measurements, petrographic analysis, Proximate analysis, Ultimate analysis, specific surface area analysis as well as CO2 and CH4 adsorption experiments were performed. Parameters for difference adsorption functions (Langmuir, BET, D-R and D-A) were then calculated to fit their adsorption isotherms the best fitting curve can then be found. Among these adsorption functions, Langmuir is the most basic and commonly used function theory. The results of all experiments were synthesized to discuss the relations among each other, so as to establish the relationship between gas adsorption and coal characteristics.

  9. Ab initio cluster calculations on the electronic structure of oxygen vacancies at the polar ZnO(0001) surface and on the adsorption of H2, CO, and CO2 at these sites.

    PubMed

    Fink, Karin

    2006-04-01

    Oxygen vacancies at the polar O terminated (0001) surface of ZnO are of particular interest, because they are discussed as active sites in the methanol synthesis. In general, the polar ZnO surfaces are stabilized by OH groups, therefore O vacancies can be generated by removing either O atoms or OH or H2O groups from the surface. These defects differ in the number of electrons in the vacancy and the number of OH groups in the neighborhood. In the present study, the electronic structure and the adsorption properties of four different types of oxygen vacancies have been investigated by means of embedded cluster calculations. We performed ab initio calculations on F+ like surface excitations for the different defect types and found that the transition energies are above the optical band-gap, while F+ centers in bulk ZnO show a characteristic optical excitation at 3.19 eV. Furthermore, we studied the adsorption of CO2 and CO at the different defect sites by DFT calculations. We found that CO2 dissociates at electron rich vacancies into CO and an O atom which remains in the vacancy. At the OH vacancy which contains an unpaired electron CO2 adsorbed in the form of CO2-, while it adsorbed as a linear neutral molecule at the H2O defect. CO adsorbed preferentially at the H2O defect and the OH defect, both with a binding energy of 0.3 eV. PMID:16633631

  10. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

    PubMed

    Schmitt, Ilka; Fink, Karin; Staemmler, Volker

    2009-12-21

    The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2. PMID:20024388

  11. Determination of the equilibrium, kinetic and thermodynamic parameters of adsorption of copper(II) ions onto seeds of Capsicum annuum.

    PubMed

    Ozcan, Adnan; Ozcan, A Safa; Tunali, Sibel; Akar, Tamer; Kiran, Ismail

    2005-09-30

    Adsorption of copper ions onto Capsicum annuum (red pepper) seeds was investigated with the variation in the parameters of pH, contact time, adsorbent and copper(II) concentrations and temperature. The nature of the possible adsorbent and metal ion interactions was examined by the FTIR technique. The copper(II) adsorption equilibrium was attained within 60 min. Adsorption of copper(II) ions onto C. annuum seeds followed by the Langmuir, Freundlich and Dubinin-Radushkevich (D-R) isotherm models. Maximum adsorption capacity (q(max)) of copper(II) ions onto red pepper seeds was 4.47x10(-4) molg(-1) at 50 degrees C. Three kinetic models including the pseudo-first-order, pseudo-second-order and intraparticle diffusion equations were selected to follow the adsorption process. Kinetic parameters such as rate constants, equilibrium adsorption capacities and related correlation coefficients, for each kinetic model were calculated and discussed. It was indicated that the adsorption of copper(II) ions onto C. annuum seeds could be described by the pseudo-second-order kinetic model and also followed the intraparticle diffusion model up to 60 min, but diffusion is not only the rate controlling step. Thermodynamics parameters such as the change of free energy, enthalpy and entropy were also evaluated for the adsorption of copper(II) ions onto C. annuum seeds.

  12. Adsorption of Ag, Cu and Hg from aqueous solutions using expanded perlite.

    PubMed

    Ghassabzadeh, Hamid; Mohadespour, Ahmad; Torab-Mostaedi, Meisam; Zaheri, Parisa; Maragheh, Mohammad Ghannadi; Taheri, Hossein

    2010-05-15

    The aim of the present work was to investigate the ability of expanded perlite (EP) to remove of silver, copper and mercury ions from aqueous solutions. Batch adsorption experiments were carried out and the effect of pH, adsorbent dosage, contact time and temperature of solution on the removal process has been investigated. The optimum pH for the adsorption was found to be 6.5. Adsorption of these metal ions reached their equilibrium concentration in 120, 240 and 180 min for Ag (I), Cu (II) and Hg (II) ions, respectively. Experimental data were also evaluated in terms of kinetic characteristics of adsorption and it was found that adsorption process for these metal ions followed well pseudo-second-order kinetics. Using Langmuir isotherm model, maximum adsorption capacity of EP was found to be 8.46, 1.95 and 0.35 mg/g for Ag (I), Cu (II) and Hg (II) ions, respectively. Finally, the thermodynamic parameters including, the change of free energy (DeltaG degrees ), enthalpy (DeltaH degrees ) and entropy (DeltaS degrees ) of adsorption were calculated for each metal ion. The results showed that the adsorption of these metal ions on EP was feasible and exothermic at 20-50 degrees C.

  13. Ultrasound-assisted adsorption of 4-dodecylbenzene sulfonate from aqueous solutions by corn cob activated carbon.

    PubMed

    Milenković, D D; Bojić, A Lj; Veljković, V B

    2013-05-01

    This study was aimed at removal of 4-dodecylbenzene sulfonate (DBS) ions from aqueous solutions by ultrasound-assisted adsorption onto the carbonized corn cob (AC). The main attention was focused on modeling the equilibrium and kinetics of adsorption of DBS onto the AC. The AC was prepared from ground dried corn cob by carbonization and activation by carbon dioxide at 880°C for 2h in a rotary furnace. The adsorption isotherm data were fitted by the Langmuir model in both the absence and the presence of ultrasound (US). The maximum adsorption capacities of the adsorbent for DBS, calculated from the Langmuir isotherms, were 29.41mg/g and 27.78mg/g in the presence of US and its absence, respectively. The adsorption process in the absence and the presence of US obeyed the pseudo second-order kinetics. The intraparticular diffusion model indicated that the adsorption of DBS ions on the AC was diffusion controlled as well as that US promoted intraparticular diffusion. The ΔG° values, -24.03kJ/mol, -25.78kJ/mol and -27.78kJ/mol, were negative at all operating temperatures, verifying that the adsorption of DBS ions was spontaneous and thermodynamically favorable. The positive value of ΔS°=187J/molK indicated the increased randomness at the adsorbent-adsorbate interface during the adsorption of DBS ions by the AC. PMID:23187067

  14. Performance, kinetics, and equilibrium of methylene blue adsorption on biochar derived from eucalyptus saw dust modified with citric, tartaric, and acetic acids.

    PubMed

    Sun, Lei; Chen, Dongmei; Wan, Shungang; Yu, Zebin

    2015-12-01

    Biochar derived from eucalyptus saw dust modified with citric, tartaric, and acetic acids at low temperatures was utilized as adsorbent to remove methylene blue (MB) from aqueous solutions. Fourier transform infrared spectroscopy analysis showed that the carboxyl group was introduced on the biochar surface. Adsorption experiment data indicated that eucalyptus saw dust modified with citric acid showed higher MB adsorption efficiency than that modified with tartaric and acetic acids. Pseudo-second-order kinetics was the most suitable model for describing MB adsorption on biochar compared with pseudo-first-order, Elovich, and intraparticle diffusion models. The calculated values of ΔG(0) and ΔH(0) indicated the spontaneous and endothermic nature of the adsorption process. MB adsorption on biochar followed the Langmuir isotherm. The maximum adsorption capacities for eucalyptus saw dust modified with citric, tartaric, and acetic acids were 178.57, 99.01, and 29.94 mg g(-1), respectively, at 35°C.

  15. Size-fractionation and characterization of landfill leachate and the improvement of Cu2+ adsorption capacity in soil and aged refuse.

    PubMed

    Lou, Ziyang; Chai, Xiaoli; Niu, Dongjie; Ou, Yuanyang; Zhao, Youcai

    2009-01-01

    Leachate was collected from an anaerobic lagoon at Shanghai Laogang refuse landfill, the largest landfill in China, and the sample was separated into six fractions using micro-filtration membranes, followed by ultra-filtration membranes. Several parameters of the samples were measured, including chemical oxygen demand (COD), total organic carbon (TOC), total solids (TS), pH, total phosphate (TP), total nitrogen (TN), fixed solids (FS), NH4+, orthophosphate, color, turbidity, and conductivity. These parameters were then quantitatively correlated with the molecular weight cutoff of the membrane used. Organic matter in the dissolved fraction (MW<1kDa) predominated in the leachate, accounting for 65% of TOC. Thermal infrared spectroscopy was used to characterize the filter residues. Asymmetric and symmetric stretching of methyl and methylene groups, and of functional groups containing nitrogen and oxygen atoms, were observed. In addition, the ability of two different samples to adsorb heavy metals was tested. Cu2+ was chosen as the representative heavy metal in this study, and the samples were soil; aged refuse, which had spent 8 years in a conventional sanitary landfill; and samples of soil and aged refuse treated for 48h with leachate in the ratio of 5g of sample per 50ml of leachate. Cu2+ uptake by the raw soil was approximately 4.60microg/g, while uptake by the leachate-contacted soil and leachate-contacted aged refuse were 5.66 and 5.11microg/g, respectively. These results show that the organic matter in the leachate enhanced the capacity of aqueous solutions to adsorb Cu2+.

  16. Size-fractionation and characterization of landfill leachate and the improvement of Cu{sup 2+} adsorption capacity in soil and aged refuse

    SciTech Connect

    Lou Ziyang; Chai Xiaoli; Niu Dongjie; Ou Yuanyang; Zhao Youcai

    2009-01-15

    Leachate was collected from an anaerobic lagoon at Shanghai Laogang refuse landfill, the largest landfill in China, and the sample was separated into six fractions using micro-filtration membranes, followed by ultra-filtration membranes. Several parameters of the samples were measured, including chemical oxygen demand (COD), total organic carbon (TOC), total solids (TS), pH, total phosphate (TP), total nitrogen (TN), fixed solids (FS), NH{sub 4}{sup +}, orthophosphate, color, turbidity, and conductivity. These parameters were then quantitatively correlated with the molecular weight cutoff of the membrane used. Organic matter in the dissolved fraction (MW < 1 kDa) predominated in the leachate, accounting for 65% of TOC. Thermal infrared spectroscopy was used to characterize the filter residues. Asymmetric and symmetric stretching of methyl and methylene groups, and of functional groups containing nitrogen and oxygen atoms, were observed. In addition, the ability of two different samples to adsorb heavy metals was tested. Cu{sup 2+} was chosen as the representative heavy metal in this study, and the samples were soil; aged refuse, which had spent 8 years in a conventional sanitary landfill; and samples of soil and aged refuse treated for 48 h with leachate in the ratio of 5 g of sample per 50 ml of leachate. Cu{sup 2+} uptake by the raw soil was {approx}4.60 {mu}g/g, while uptake by the leachate-contacted soil and leachate-contacted aged refuse were 5.66 and 5.11 {mu}g/g, respectively. These results show that the organic matter in the leachate enhanced the capacity of aqueous solutions to adsorb Cu{sup 2+}.

  17. Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study.

    PubMed

    Jauris, I M; Matos, C F; Saucier, C; Lima, E C; Zarbin, A J G; Fagan, S B; Machado, F M; Zanella, I

    2016-01-21

    The interactions of sodium diclofenac drug (s-DCF) with different graphene species were investigated using both first principles calculations based on Density Functional Theory (DFT) and adsorption experiments. Through batch adsorption experiments, it was found that rGO was a good adsorbent for removing the s-DCF drug from aqueous solutions. The general-order kinetic model shows the best fit to the experimental data compared with pseudo-first order and pseudo-second order kinetic adsorption models. The equilibrium data (at 25 °C) were fitted to the Liu isotherm model. The maximum sorption capacity for adsorption of the s-DCF drug was 59.67 mg g(-1) for rGO. The s-DCF adsorption onto pristine graphene, graphene with a vacancy, reduced oxide graphene (rGO) and functionalized graphene nanoribbons were simulated providing a good understanding of the adsorption process of this molecule on graphene-family surfaces. The results predict a physisorption regime in all cases. Based on these results, the ab initio calculations and the adsorption experiments point out that the graphene-family are promising materials for extracting s-DCF from wastewater effluents.

  18. Gravimetric analysis of CO2 adsorption on activated carbon at various pressures and temperatures using piezoelectric microcantilevers.

    PubMed

    Jin, Yusung; Lee, Dongkyu; Lee, Sangkyu; Moon, Wonkyu; Jeon, Sangmin

    2011-09-15

    We investigated the adsorption and desorption of CO(2) on activated carbon using piezoelectric microcantilevers. After coating the free end of a cantilever with activated carbon, variations in the resonance frequency of the cantilever were measured as a function of CO(2) pressure, which is related to mass changes due to the adsorption or desorption of CO(2). The pressure-dependent viscous damping effects were compensated in the calculation of the CO(2) adsorption capacity of the activated carbon by comparing the frequency differences between the coated and uncoated cantilevers. The mass sensitivity of the piezoelectric cantilever was found to be better than 1 pg. The fractional coverage of CO(2) agreed with a Langmuir adsorption isotherm, indicating that a submonolayer of adsorbed CO(2) occurred on the surface of the activated carbon under the experimental conditions. The heat of adsorption was determined using the Clausius-Clapeyron relation and the fractional coverage of CO(2) at various temperatures and pressures.

  19. Adsorption properties of biomass-based activated carbon prepared with spent coffee grounds and pomelo skin by phosphoric acid activation

    NASA Astrophysics Data System (ADS)

    Ma, Xiaodong; Ouyang, Feng

    2013-03-01

    Activated carbon prepared from spent coffee grounds and pomelo skin by phosphoric acid activation had been employed as the adsorbent for ethylene and n-butane at room temperature. Prepared activated carbon was characterized by means of nitrogen adsorption-desorption, X-ray powder diffraction, scanning electron microscope and Fourier transform infrared spectroscope. It was confirmed that pore structure played an important role during the adsorption testes. Adsorption isotherms of ethylene and n-butane fitted well with Langmuir equation. The prepared samples owned better adsorption capacity for n-butane than commercial activated carbon. Isosteric heats of adsorptions at different coverage were calculated through Clausius-Clapeyron equation. Micropore filling effect was explained in a thermodynamic way.

  20. The application of the Modified Band Approach for the calculation of on-line photodissociation rate constants in TM5: implications for oxidative capacity

    NASA Astrophysics Data System (ADS)

    Williams, J. E.; Strunk, A.; Huijnen, V.; van Weele, M.

    2011-09-01

    A flexible and explicit on-line parameterization for the calculation of tropospheric photodissociation rate constants (J-values) has been integrated into the global Chemistry Transport Model TM5. Here we provide a comprehensive description of this Modified Band Approach (MBA) including details of the optimization procedure employed, the methodology applied for calculating actinic fluxes, the photochemical reaction data used for each chemical species and the parameterizations adopted for improving the description of scattering and absorption by clouds and aerosols. The resulting J-values change markedly throughout the troposphere when compared to the offline approach used to date, with significant increases in the boundary layer and upper troposphere. Conversely, for the middle troposphere a reduction in the actinic flux results in a decrease in J-values. Integrating effects shows that application of the MBA introduces seasonal dependent differences in important trace gas oxidants. Tropospheric ozone changes by ±5% in the seasonal mean mixing ratios throughout the troposphere, which induces changes of ±15% in tropospheric OH. In part this is due to an increase in the re-cycling efficiency of nitrogen oxides. The overall increase in northern hemispheric tropospheric ozone strengthens the oxidizing capacity of the troposphere significantly and reduces the lifetime of CO and CH4 by ~5% and ~4%, respectively. Changes in the tropospheric CO burden, however, are limited to a few percent due to competing effects. Comparing the distribution of tropospheric ozone in the boundary layer and middle troposphere against observations in Europe shows there are improvements in the model performance during boreal winter in the Northern Hemisphere near regions affected by high nitrogen oxide emissions. Monthly mean total columns of nitrogen dioxide and formaldehyde also compare more favorably against OMI and SCIAMACHY total column observations.

  1. The application of the Modified Band Approach for the calculation of on-line photodissociation rate constants in TM5: implications for oxidative capacity

    NASA Astrophysics Data System (ADS)

    Williams, J. E.; Strunk, A.; Huijnen, V.; van Weele, M.

    2012-01-01

    A flexible and explicit on-line parameterization for the calculation of tropospheric photodissociation rate constants (J-values) has been integrated into the global Chemistry Transport Model TM5. Here we provide a comprehensive description of this Modified Band Approach (MBA) including details of the optimization procedure employed, the methodology applied for calculating actinic fluxes, the photochemical reaction data used for each chemical species, the aerosol climatology which is adopted and the parameterizations adopted for improving the description of scattering and absorption by clouds. The resulting J-values change markedly throughout the troposphere when compared to the offline approach used to date, with significant increases in the boundary layer and upper troposphere. Conversely, for the middle troposphere a reduction in the actinic flux results in a decrease in J-values. Integrating effects shows that application of the MBA introduces seasonal dependent differences in important trace gas oxidants. Tropospheric ozone (O3) changes by ±10% in the seasonal mean mixing ratios throughout the troposphere, especially over land. These changes and the perturbations in the photolysis rate of O3 induce changes of ±15% in tropospheric OH. In part this is due to an increase in the re-cycling efficiency of nitrogen oxides. The overall increase in northern hemispheric tropospheric ozone strengthens the oxidizing capacity of the troposphere significantly and reduces the lifetime of CO and CH4 by ~5 % and ~4%, respectively. Changes in the tropospheric CO burden, however, are limited to a few percent due to competing effects. Comparing the distribution of tropospheric ozone in the boundary layer and middle troposphere against observations in Europe shows there are improvements in the model performance during boreal winter in the Northern Hemisphere near regions affected by high nitrogen oxide emissions. Monthly mean total columns of nitrogen dioxide and formaldehyde

  2. Studies of gas adsorption in flexible Metal-Organic frameworks

    NASA Astrophysics Data System (ADS)

    Sircar, Sarmishtha

    minutes to >60 hours, and this in turn, led to a ˜300 fold increase in capacity, convergence of capacities at similar reduced temperatures (critical temperature being the reducing parameter), discontinuities in the isotherms, lowering of gate-opening pressures, changes in the isotherm shapes as well as width of hysteresis loops. Although an experimental time effect was also seen for H2 adsorption at 77K, H2 showed no discontinuity in the adsorption isotherm, adsorption-desorption hysteresis was much less pronounced, and equilibration required significantly less time. The significant difference in rates of adsorption by different gases was attributed to an activated configurational diffusion regime in which the diffusing species moves through a corrugated surface potential when the diameter of the adsorbate approaches that of the pore. A concentration-dependent diffusion model coupled with insufficient equilibration time provides an alternate explanation to describe the stepwise adsorption behavior in GO-MOFs and the changes in capacities. A sigmoid shape of adsorption rate data at cryogenic temperatures is atypical of simple Fickian diffusion, suggesting a more complex mechanistic explanation is required to explain adsorption kinetics to GO-MOFs. Extending the unreacted shrinking core model from the field of catalyst deactivation suggests that relaxation will be much faster relative to diffusion when temperature is increased even by just 10K. From a thermodynamic perspective, adsorption isotherms on (2) demonstrate universality when pressure and temperature are scaled/reduced according to those at critical conditions. At similar reduced conditions, isotherms of gases on (2) converged and both capacity and pressure points of discontinuities showed a predictive behavior. Discrete levels of capacities were found which decrease in temperature. Existence of a universal parameter of heat of gate-opening is calculated and the heats of adsorption and structural expansion are

  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. 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.

  5. Removal of cesium ions from aqueous solution by adsorption onto local Taiwan laterite.

    PubMed

    Wang, Tsing-Hai; Li, Ming-Hsu; Yeh, Wen-Chun; Wei, Yuan-Yaw; Teng, Shi-Ping

    2008-12-30

    Utilization of local Taiwan laterite (LTL) to remove aqueous cesium was investigated in this work under the conditions of various contact time, cesium (Cs) loading and temperature. Experimental results show that adsorption is instantaneous. Freundlich and Langmuir simulation results demonstrate that local Taiwan laterite has high affinity and sorption capacity for Cs at low temperatures, which may be attributed to enhanced desorption as temperature increased. Thermodynamic parameters including DeltaH, DeltaG and DeltaS were calculated and it is indicated that Cs adsorption on LTL is an exothermic, spontaneous and physical adsorption reaction. Moreover, the adsorbed Cs is distributed evenly on the LTL surface, which is confirmed by SEM/EDS mapping images. Furthermore, the absence of apparent shifting or broadening of the kaolinite signal in XRD patterns after Cs adsorption is an indication of the non-expanding characteristic of kaolinite structure. PMID:18448244

  6. Removal of cesium ions from aqueous solution by adsorption onto local Taiwan laterite.

    PubMed

    Wang, Tsing-Hai; Li, Ming-Hsu; Yeh, Wen-Chun; Wei, Yuan-Yaw; Teng, Shi-Ping

    2008-12-30

    Utilization of local Taiwan laterite (LTL) to remove aqueous cesium was investigated in this work under the conditions of various contact time, cesium (Cs) loading and temperature. Experimental results show that adsorption is instantaneous. Freundlich and Langmuir simulation results demonstrate that local Taiwan laterite has high affinity and sorption capacity for Cs at low temperatures, which may be attributed to enhanced desorption as temperature increased. Thermodynamic parameters including DeltaH, DeltaG and DeltaS were calculated and it is indicated that Cs adsorption on LTL is an exothermic, spontaneous and physical adsorption reaction. Moreover, the adsorbed Cs is distributed evenly on the LTL surface, which is confirmed by SEM/EDS mapping images. Furthermore, the absence of apparent shifting or broadening of the kaolinite signal in XRD patterns after Cs adsorption is an indication of the non-expanding characteristic of kaolinite structure.

  7. Polymer adsorption

    NASA Astrophysics Data System (ADS)

    Joanny, Jean-Francois

    2008-03-01

    The aim of this talk is to review Pierre-Gilles deGennes' work on polymer adsorption and the impact that it has now in our understanding of this problem. We will first present the self-consistent mean-field theory and its applications to adsorption and depletion. De Gennes most important contribution is probably the derivation of the self-similar power law density profile for adsorbed polymer layers that we will present next, emphasizing the differences between the tail sections and the loop sections of the adsorbed polymers. We will then discuss the kinetics of polymer adsorption and the penetration of a new polymer chain in an adsobed layer that DeGennes described very elegantly in analogy with a quantum tunneling problem. Finally, we will discuss the role of polymer adsorption for colloid stabilization.

  8. Study of Solar Driven Silica gel-Water based Adsorption Chiller

    NASA Astrophysics Data System (ADS)

    Habib, K.; Assadi, M. K.; Zainudin, M. H. B.

    2015-09-01

    In this study, a dynamic behaviour of a solar powered single stage four bed adsorption chiller has been analysed designed for Malaysian climate. Silica gel and water have been used as adsorbent-refrigerant pair. A simulation program has been developed for modeling and performance evaluation of the chiller using the meteorological data of Kuala Lumpur. The optimum cooling capacity and coefficient of performance (COP) are calculated in terms of adsorption/desorption cycle time and regeneration temperature. Results indicate that the chiller is feasible even when low temperature heat source is available. Results also show that the adsorption cycle can achieve a cooling capacity of 14 kW when the heat source temperature is about 85°C.

  9. 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

  10. Preparation and characterization of chitosan-zirconium(IV) composite for adsorption of vanadium(V).

    PubMed

    Zhang, Lingfan; Liu, Xin; Xia, Wei; Zhang, Wenqing

    2014-03-01

    In this present study, an inorganic-biopolymer composite based on chitosan-zirconium(IV) was prepared and investigated as a biosorbent for the removal of vanadium(V) ions from aqueous solution. The resulting composite before and after adsorbed V(V) were characterized by using FT-IR, XRD, SEM and EDS, respectively. Various relevant parameters affecting the adsorption capacity such as pH, initial concentration, contact time, temperature and co-existing ions were evaluated. The results demonstrated that the optimum pH was found to be 4.0 and the equilibrium was achieved after 4h for V(V) adsorption. The Langmuir isotherm model could be well described the adsorption of V(V), with the maximum adsorption capacity of 208 mg g(-1) at 30 °C. The kinetics data were well fitted to pseudo-second-order equation, indicating that chemical sorption as the rate-limiting step of adsorption mechanism. The calculated thermodynamic parameters such as ΔG°, ΔH° and ΔS° indicated that the adsorption process was feasible, spontaneous and endothermic in nature. Moreover, co-existing ions including nitrate, chloride and sulfate had a certain effect on the uptake of V(V). The V(V) loaded chitosan-zirconium(IV) composite could be regenerated by 0.01 mol L(-1) sodium hydroxide, with efficiency greater than 95%.

  11. [Adsorption and Desorption Characteristics of Endosulfan in Purple Soil].

    PubMed

    Zhao, Yan; Zheng, Guo-can; Zhu, Heng; Zhang, Jin-zhong; Zhu, Xiu-ying; Hu, Shu-chun; Wu, Ya-lin

    2015-09-01

    In order to reveal the residual process of endosulfan in purple soil and protect soil ecological environment, the adsorption and desorption characteristics of endosulfan in purple soil were investigated, and effects of temperature, adsorbent amount, and initial pH of adsorption solution on the adsorption capacity were also examined by static adsorption and desorption experiments. The results showed that the adsorption kinetic process could be well described by the second-order kinetic equation with the initial rate constants of α-, β-endosulfan as 0. 157 and 0. 115 mg.(g.min)-1, respectively. The adsorption thermodynamic process could be well described by the Langmuir isotherm with the maximum adsorption capacities of α-, β-endosulfan as 0. 257 mg . g -1 and 0. 155 mg . g -1, respectively. The adsorption process of endosulfan in purple soil may be an exothermic physicochemical process, and is dominated by physical adsorption. Under the experimental conditions examined in this study, the initial pH of adsorption solution had a relative great influence on the adsorption capacity, whereas the temperature and adsorbent amount had no significant influence. The desorption experiments found that the maximum desorption capacities of α-, β-endosulfan adsorbed in purple soil were 0. 029 mg . g -1 and 0. 017 mg . g -1 at 6 and 4 h, and accounted for 10. 5% and 16. 1% in the maximum adsorption capacities, respectively. PMID:26717711

  12. [Adsorption and Desorption Characteristics of Endosulfan in Purple Soil].

    PubMed

    Zhao, Yan; Zheng, Guo-can; Zhu, Heng; Zhang, Jin-zhong; Zhu, Xiu-ying; Hu, Shu-chun; Wu, Ya-lin

    2015-09-01

    In order to reveal the residual process of endosulfan in purple soil and protect soil ecological environment, the adsorption and desorption characteristics of endosulfan in purple soil were investigated, and effects of temperature, adsorbent amount, and initial pH of adsorption solution on the adsorption capacity were also examined by static adsorption and desorption experiments. The results showed that the adsorption kinetic process could be well described by the second-order kinetic equation with the initial rate constants of α-, β-endosulfan as 0. 157 and 0. 115 mg.(g.min)-1, respectively. The adsorption thermodynamic process could be well described by the Langmuir isotherm with the maximum adsorption capacities of α-, β-endosulfan as 0. 257 mg . g -1 and 0. 155 mg . g -1, respectively. The adsorption process of endosulfan in purple soil may be an exothermic physicochemical process, and is dominated by physical adsorption. Under the experimental conditions examined in this study, the initial pH of adsorption solution had a relative great influence on the adsorption capacity, whereas the temperature and adsorbent amount had no significant influence. The desorption experiments found that the maximum desorption capacities of α-, β-endosulfan adsorbed in purple soil were 0. 029 mg . g -1 and 0. 017 mg . g -1 at 6 and 4 h, and accounted for 10. 5% and 16. 1% in the maximum adsorption capacities, respectively.

  13. Adsorptive potential of cationic Basic Yellow 2 (BY2) dye onto natural untreated clay (NUC) from aqueous phase: Mass transfer analysis, kinetic and equilibrium profile

    NASA Astrophysics Data System (ADS)

    Öztürk, A.; Malkoc, E.

    2014-04-01

    In this work, natural untreated clay (NUC) was studied for the removal of Basic Yellow 2 (BY2) from aqueous solution in batch system. The effects of initial BY2 concentration, contact time, solution temperature and solution pH on BY2 adsorption were investigated. Nitrogen sorption measurements were employed to investigate the variation in surface and pore properties after dye adsorption. The adsorbent was characterized by means of FTIR, PSD, TEM, XRD and BET analysis. The equilibrium adsorption data were analyzed by Langmuir, Freundlich, Temkin and Scatchard isotherm models. The maximum monolayer adsorption capacity was found to be 833.33 mg/g at 25 °C (at room temperature). The pseudo-second-order kinetic model provided the best fit to the experimental datas compared with pseudo-first-order kinetic adsorption models. To explain mass transfer mechanism of BY2 adsorption, obtained experimental datas were applied Weber and Morris model, Body and Frusawa and Smith models. The results show that the adsorption process is controlled by film diffusion. The thermodynamic parameters such as, Gibbs free energy changes (ΔG°), standard enthalpy change (ΔH°) and standard entropy change (ΔS°) were determined. Adsorption of BY2 on NUC is exothermic and spontaneous in nature. The calculated activation energy of adsorption was found to be 5.24 kJ/mol for BY2. This value indicates that the adsorption process is a physisorption.

  14. A comparison of the properties of natural clinoptilolites and their ion-exchange capacities for silver removal.

    PubMed

    Coruh, Semra; Senel, Gaye; Ergun, Osman Nuri

    2010-08-15

    The aim of the present study is to investigate the removal of silver ions from aqueous solutions using natural clinoptilolites collected from Cankiri-Corum and Manisa-Gördes regions of Turkey. The optimum conditions for adsorption/ion exchange by using a batch method were evaluated by changing various parameters such as particle size, contact time, initial pH of the solution, adsorbent amount, initial metal concentration and acidic treatment. The Langmuir, Freundlich and Temkin adsorption isotherm equations were derived form the basic empirical equations, and used for calculation of adsorption parameters. The equilibrium data fit well the Freundlich and Langmuir isotherm. The adsorption capacities of Cankiri-Corum and Manisa-Gördes clinoptilolites as obtained from Langmuir isotherm were found to be 31.44 and 22.57 mg/g. The adsorption kinetic rates and metal recoveries were estimated by pseudo-first order, second order and intra-particle models.

  15. Adsorptive removal of phenol from aqueous solution with zeolitic imidazolate framework-67.

    PubMed

    Pan, Yong; Li, Zhi; Zhang, Zhe; Tong, Xiong-Shi; Li, Hai; Jia, Chong-Zhi; Liu, Bei; Sun, Chang-Yu; Yang, Lan-Ying; Chen, Guang-Jin; Ma, De-Yun

    2016-03-15

    ZIF-67(zinc-methylimidazolate framework-67), one of the zeolitic imidazolate frameworks (ZIFs), was used for the removal of phenol from aqueous solutions via adsorption and shows high adsorption capacity for phenol. The thermodynamic and kinetic adsorption behavior of ZIF-67 for phenol in water with concentration ranging from 50 to 300 ppm were investigated in a batch reactor and a ZIF-67 packed column, respectively. The effects of pH, contact time, zeta potential of the adsorbent and temperature on the adsorption behavior were evaluated, and the results demonstrated that the adsorption is primarily brought about by a specific favorable interaction (electrostatic interaction) between phenol and ZIF-67 surface. The suitability of the Langmuir adsorption model to the equilibrium data was investigated for each phenol-adsorbent system, which the results showed that the equilibrium data for all the phenol-sorbent systems fitted the Langmuir model. Thermodynamic parameters such as Gibbs free energy are calculated from the experimental data at different temperatures. The adsorbent could be perfectly regenerated at 120 °C with little loss in the adsorption ability.

  16. Adsorption characteristics of As(III) from aqueous solution on iron oxide coated cement (IOCC).

    PubMed

    Kundu, Sanghamitra; Gupta, A K

    2007-04-01

    Contamination of potable groundwater with arsenic is a serious health hazard, which calls for proper treatment before its use as drinking water. The objective of the present study is to assess the effectiveness of iron oxide coated cement (IOCC) for As(III) adsorption from aqueous solution. Batch studies were conducted to study As(III) adsorption onto IOCC at ambient temperature as a function of adsorbent dose, pH, contact time, initial arsenic concentration and temperature. Kinetics reveal that the uptake of As(III) ion is very rapid and most of fixation occurs within the first 20 min of contact. The pseudo-second order rate equation successfully described the adsorption kinetics. Langmuir, Freundlich, Redlich-Peterson (R-P), and Dubinin-Radushkevich (D-R) models were used to describe the adsorption isotherms at different initial As(III) concentrations and at 30 g l(-1) fixed adsorbent dose. The maximum adsorption capacity of IOCC for As(III) determined from the Langmuir isotherm was 0.69 mg g(-1). The mean free energy of adsorption (E) calculated from the D-R isotherm was found to be 2.86 kJ mol(-1) which suggests physisorption. Thermodynamic parameters indicate an exothermic nature of adsorption and a spontaneous and favourable process. The results suggest that IOCC can be suitably used for As(III) removal from aqueous solutions.

  17. A fundamental study of the impact of pressure on the adsorption mechanism in reversed-phase liquid chromatography.

    PubMed

    Åsberg, Dennis; Samuelsson, Jörgen; Fornstedt, Torgny

    2016-07-29

    A fundamental investigation of the pressure effect on individual adsorption sites was undertaken based on adsorption energy distribution and adsorption isotherm measurements. For this purpose, we measured adsorption equilibrium data at pressures ranging from 100 to 1000bar at constant flow and over a wide concentration range for three low-molecular-weight solutes, antipyrine, sodium 2-naphthalenesulfonate, and benzyltriethylammonium chloride, on an Eternity C18 stationary phase. The adsorption energy distribution was bimodal for all solutes, remaining clearly so at all pressures. The bi-Langmuir model best described the adsorption in these systems and two types of adsorption sites were identified, one with a low and another with a high energy of interaction. Evidence exists that the low-energy interactions occur at the interface between the mobile and stationary phases and that the high-energy interactions occur nearer the silica surface, deeper in the C18 layer. The contribution of each type of adsorption site to the retention factor was calculated and the change in solute molar volume from the mobile to stationary phase during the adsorption process was estimated for each type of site. The change in solute molar volume was 2-4 times larger at the high-energy site, likely because of the greater loss of solute solvation layer when penetrating deeper into the C18 layer. The association equilibrium constant increased with increasing pressure while the saturation capacity of the low-energy site remained almost unchanged. The observed increase in saturation capacity for the high-energy site did not affect the column loading capacity, which was almost identical at 50- and 950-bar pressure drops over the column.

  18. Removal of beta-blockers from aqueous media by adsorption onto graphene oxide.

    PubMed

    Kyzas, George Z; Koltsakidou, Anastasia; Nanaki, Stavroula G; Bikiaris, Dimitrios N; Lambropoulou, Dimitra A

    2015-12-15

    The aim of the present study is the evaluation of graphene oxide (GhO) as adsorbent material for the removal of beta-blockers (pharmaceutical compounds) in aqueous solutions. The composition and morphology of prepared materials were characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FT-IR). Atenolol (ATL) and propranolol (PRO) were used as model drug molecules and their behavior were investigated in terms of GhO dosage, contact time, temperature and pH. Adsorption mechanisms were proposed and the pH-effect curves after adsorption were discussed. The kinetic behavior of GhO-drugs system was analyzed after fitting to pseudo-first and -second order equations. The adsorption equilibrium data were fitted to Langmuir, Freundlich and Langmuir-Freundlich model calculating the maximum adsorption capacity (67 and 116 mg/g for PRO and ATL (25 °C), respectively). The temperature effect on adsorption was tested carrying out the equilibrium adsorption experiments at three different temperatures (25, 45, 65 °C). Then, the thermodynamic parameters of enthalpy, free energy and entropy were calculated. Finally, the desorption of drugs from GhO was evaluated by using both aqueous eluants (pH2-10) and organic solvents. PMID:26282775

  19. Removal of beta-blockers from aqueous media by adsorption onto graphene oxide.

    PubMed

    Kyzas, George Z; Koltsakidou, Anastasia; Nanaki, Stavroula G; Bikiaris, Dimitrios N; Lambropoulou, Dimitra A

    2015-12-15

    The aim of the present study is the evaluation of graphene oxide (GhO) as adsorbent material for the removal of beta-blockers (pharmaceutical compounds) in aqueous solutions. The composition and morphology of prepared materials were characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FT-IR). Atenolol (ATL) and propranolol (PRO) were used as model drug molecules and their behavior were investigated in terms of GhO dosage, contact time, temperature and pH. Adsorption mechanisms were proposed and the pH-effect curves after adsorption were discussed. The kinetic behavior of GhO-drugs system was analyzed after fitting to pseudo-first and -second order equations. The adsorption equilibrium data were fitted to Langmuir, Freundlich and Langmuir-Freundlich model calculating the maximum adsorption capacity (67 and 116 mg/g for PRO and ATL (25 °C), respectively). The temperature effect on adsorption was tested carrying out the equilibrium adsorption experiments at three different temperatures (25, 45, 65 °C). Then, the thermodynamic parameters of enthalpy, free energy and entropy were calculated. Finally, the desorption of drugs from GhO was evaluated by using both aqueous eluants (pH2-10) and organic solvents.

  20. Adsorption and desorption characteristics of hydrophobic pesticide endosulfan in four Indian soils.

    PubMed

    Kumar, Mathava; Philip, Ligy

    2006-02-01

    Adsorption and desorption characteristics of endosulfan in four Indian soils were studied extensively. The soils used were clayey soil (CL--lean clay with sand), red soil (GM--silty gravel with sand), sandy soil (SM--silty sand with gravel) and composted soil (PT--peat) as per ASTM (American Society for Testing and Materials) standards. Adsorption and desorption rates were calculated from kinetic studies. These values varied for alpha and beta endosulfan depending on the soil type. Maximum specific adsorption capacities (qmax) for different soils were calculated by Langmuir model. The values varied from 0.1 to 0.45 mg g(-1) for alpha endosulfan and 0.0942-0.2722 mg g(-1) for beta endosulfan. Maximum adsorption took place in clay soil followed by composted soil and red soil. Adsorptions of alpha and beta endosulfan were negligible in sand. The binding characteristics of various functional groups were calculated using Scatchard plot. Effect of functional groups was more predominant in clayey soil. Organic matter also played a significant role in adsorption and desorption of endosulfan. Endosulfan adsorption decreased drastically in clay soil when the pH was reduced. Desorption was higher at both acidic and alkaline pH ranges compared to neutral pH. Results indicated that alpha endosulfan is more mobile compared to beta endosulfan and mobility of endosulfan is maximum in sandy soil followed by red soil. It can be inferred that crystal lattice of the clay soil plays a significant role in endosulfan adsorption and desorption. Immobilization of endosulfan is more advisable in clay soil whereas biological and or chemical process can be applied effectively for the remediation of other soil types.

  1. Global versus local adsorption selectivity

    NASA Astrophysics Data System (ADS)

    Pauzat, Françoise; Marloie, Gael; Markovits, Alexis; Ellinger, Yves

    2015-10-01

    The origin of the enantiomeric excess found in the amino acids present in the organic matter of carbonaceous meteorites is still unclear. Selective adsorption of one of the two enantiomers existing after a racemic formation could be part of the answer. Hereafter we report a comparative study of the adsorption of the R and S enantiomers of α-alanine and lactic acid on the hydroxylated { } chiral surface of α-quartz using numerical simulation techniques. Structurally different adsorption sites were found with opposite R versus S selectivity for the same molecule-surface couple, raising the problem of whether to consider adsorption as a local property or as a global response characteristic of the whole surface. To deal with the second term of this alternative, a statistical approach was designed, based on the occurrence of each adsorption site whose energy was calculated using first principle periodic density functional theory. It was found that R-alanine and S-lactic acid are the enantiomers preferentially adsorbed, even if the adsorption process on the quartz { } surface stays with a disappointingly poor enantio-selectivity. Nevertheless, it highlighted the important point that considering adsorption as a global property changes perspectives in the search for more efficient enantio-selective supports and more generally changes the way to apprehend adsorption processes in astro-chemistry/biology.

  2. Calculation of difference in heat capacities at constant pressure and constant volume with the aid of the empirical Nernst and Lindemann equation

    NASA Astrophysics Data System (ADS)

    Leontev, K. L.

    1981-07-01

    An expression is obtained for heat capacity differences of materials at a constant pressure and volume, on the basis of the rigorous thermodynamic equation (Kittel, 1976), and by using the Grueneisen law (Kikoin and Kikoin, 1976) of constancy of the ratio of the cubic expansion coefficient to the molar heat capacity. Conditions are determined, where the empirical Nernst and Lindemann (Filippov, 1967) equation is regarded as rigorous.

  3. Powdered activated carbon adsorption of two fishy odorants in water: Trans,trans-2,4-heptadienal and trans,trans-2,4-decadienal.

    PubMed

    Li, Xin; Wang, Jun; Zhang, Xiaojian; Chen, Chao

    2015-06-01

    Powdered activated carbon (PAC) adsorption of two fishy odorants, trans,trans-2,4-heptadienal (HDE) and trans,trans-2,4-decadienal (DDE), was investigated. Both the pseudo first-order and the pseudo second-order kinetic models well described the kinetics curves, and DDE was more readily removed by PAC. In isotherm tests, both Freundlich and Modified Freundlich isotherms fitted the experimental data well. PAC exhibited a higher adsorption capacity for DDE than for HDE, which could be ascribed to the difference in their hydrophobicity. The calculated thermodynamic parameters (ΔG0, ΔH0, and ΔS0) indicated an exothermic and spontaneous adsorption process. PAC dosage, pH, and natural organic matter (NOM) presence were found to influence the adsorption process. With increasing PAC dosage, the pseudo first-order and pseudo second-order rate constants both increased. The value of pH had little influence on HDE or DDE molecules but altered the surface charge of PAC, and the maximum adsorption capacity occurred at pH9. The presence of NOM, especially the fraction with molecular weight less than 1k Dalton, hindered the adsorption. The study showed that preloaded NOM impaired the adsorption capacity of HDE or DDE more severely than simultaneously fed NOM did.

  4. Powdered activated carbon adsorption of two fishy odorants in water: Trans,trans-2,4-heptadienal and trans,trans-2,4-decadienal.

    PubMed

    Li, Xin; Wang, Jun; Zhang, Xiaojian; Chen, Chao

    2015-06-01

    Powdered activated carbon (PAC) adsorption of two fishy odorants, trans,trans-2,4-heptadienal (HDE) and trans,trans-2,4-decadienal (DDE), was investigated. Both the pseudo first-order and the pseudo second-order kinetic models well described the kinetics curves, and DDE was more readily removed by PAC. In isotherm tests, both Freundlich and Modified Freundlich isotherms fitted the experimental data well. PAC exhibited a higher adsorption capacity for DDE than for HDE, which could be ascribed to the difference in their hydrophobicity. The calculated thermodynamic parameters (ΔG0, ΔH0, and ΔS0) indicated an exothermic and spontaneous adsorption process. PAC dosage, pH, and natural organic matter (NOM) presence were found to influence the adsorption process. With increasing PAC dosage, the pseudo first-order and pseudo second-order rate constants both increased. The value of pH had little influence on HDE or DDE molecules but altered the surface charge of PAC, and the maximum adsorption capacity occurred at pH9. The presence of NOM, especially the fraction with molecular weight less than 1k Dalton, hindered the adsorption. The study showed that preloaded NOM impaired the adsorption capacity of HDE or DDE more severely than simultaneously fed NOM did. PMID:26040727

  5. 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

  6. Adsorption of lead(II) on O₂-plasma-oxidized multiwalled carbon nanotubes: thermodynamics, kinetics, and desorption.

    PubMed

    Yu, Xin-Yao; Luo, Tao; Zhang, Yong-Xing; Jia, Yong; Zhu, Bang-Jing; Fu, Xu-Cheng; Liu, Jin-Huai; Huang, Xing-Jiu

    2011-07-01

    O(2)-plasma-oxidized multiwalled carbon nanotubes (po-MWCNTs) have been used as an adsorbent for adsorption of lead(II) in water. Scanning electron microscopy, transmission electron microscopy, X-ray diffraction, and Raman spectroscopy measurements show that the bulk properties of MWCNTs were not changed after O(2)-plasma oxidation. The adsorption capacity of MWCNTs for lead(II) was greatly enhanced after plasma oxidation mainly because of the introduction of oxygen-containing functional groups onto the surface of MWCNTs. The removal of lead(II) by po-MWCNTs occurs rather quickly, and the adsorption kinetics can be well described by the pseudo-second-order model. The adsorption isotherm of lead(II) onto MWCNTs fits the Langmuir isotherm model. The adsorption of lead(II) onto MWCNTs is strongly dependent upon the pH values. X-ray photoelectron spectroscopy analysis shows that the adsorption mechanism is mainly due to the chemical interaction between lead(II) and the surface functional groups of po-MWCNTs. The thermodynamic parameters (ΔH°, ΔS°, and ΔG°) calculated from the adsorption isotherms suggest that the adsorption of lead(II) onto MWCNTs is endothermic and spontaneous. The regeneration performance shows that lead(II) can be easily regenerated from po-MWCNTs by altering the pH values of the solution.

  7. The adsorption of h-BN monolayer on the Ni(111) surface studied by density functional theory calculations with a semiempirical long-range dispersion correction

    SciTech Connect

    Sun, X.; Pratt, A.; Li, Z. Y.; Ohtomo, M.; Sakai, S.; Yamauchi, Y.

    2014-05-07

    The geometric and spin-resolved electronic structure of a h-BN adsorbed Ni(111) surface has been investigated by density functional theory calculations. Two energy minima (physisorption and chemisorption) are obtained when the dispersive van der Waals correction is included. The geometry of N atom on top site and B atom on fcc site is the most energetically favorable. Strong hybridization with the ferromagnetic Ni substrate induces considerable gap states in the h-BN monolayer. The induced π* states are spin-polarized.

  8. Physical adsorption strength in open systems.

    PubMed

    Knippenberg, M Todd; Stuart, Steven J; Cooper, Alan C; Pez, G P; Cheng, Hansong

    2006-11-23

    For a physical adsorption system, the distances of adsorbates from the surface of a substrate can vary significantly, depending on particle loading and interatomic interactions. Although the total adsorption energy is quantified easily, the normalized, per-particle adsorption energies are more ambiguous if some of these particles are far away from the surface and are interacting only weakly with the substrate. A simple analytical procedure is proposed to characterize the distance dependence of the physisorption strength and effective adsorption capacity. As an example, the method is utilized to describe H2 physisorption in a finite bundle of single-walled carbon nanotubes. PMID:17107125

  9. Graphene oxide and adsorption of chloroform: A density functional study

    NASA Astrophysics Data System (ADS)

    Kuisma, Elena; Hansson, C. Fredrik; Lindberg, Th. Benjamin; Gillberg, Christoffer A.; Idh, Sebastian; Schröder, Elsebeth

    2016-05-01

    Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl3) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

  10. Graphene oxide and adsorption of chloroform: A density functional study.

    PubMed

    Kuisma, Elena; Hansson, C Fredrik; Lindberg, Th Benjamin; Gillberg, Christoffer A; Idh, Sebastian; Schröder, Elsebeth

    2016-05-14

    Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl3) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study. PMID:27179497

  11. Determination of binding capacity and adsorption enthalpy between Human Glutamate Receptor (GluR1) peptide fragments and kynurenic acid by surface plasmon resonance experiments. Part 2: Interaction of GluR1270-300 with KYNA.

    PubMed

    Csapó, E; Bogár, F; Juhász, Á; Sebők, D; Szolomájer, J; Tóth, G K; Majláth, Z; Vécsei, L; Dékány, I

    2015-09-01

    In the course of our previous work, the interactions of two peptide fragments (GluR1201-230 and GluR1231-259) of human glutamate receptor (GluR1201-300) polypeptide with kynurenic acid (KYNA) were investigated by surface plasmon resonance (SPR) spectroscopy. Besides quantitation of the interactions, the enthalpies of binding of KYNA on certain peptide fragment-modified gold surfaces were also reported. In the present work, a third peptide fragment (GluR1270-300) of the glutamate receptor was synthesized and its interaction with KYNA was investigated by an SPR technique. This 31-membered peptide was chemically bonded onto a gold-coated SPR chip via a cysteine residue. The peptide-functionalized biosensor chip was analyzed by atomic force microscopy (AFM) and theoretical calculations were performed on the structure and dimensions of the peptide on the gold surface. In order to determine the isosteric heat of adsorption of the binding of KYNA on the peptide-functionalized gold thin film, SPR experiments were carried out between +10°C and +40°C. The results on the GluR1270-300-KYNA system were compared with the previously published binding parameters of the interactions of GluR1201-230 and GluR1231-259 with KYNA. The binding abilities of KYNA with all three peptide fragments immobilized on the gold surface were estimated by a molecular docking procedure and the binding free energies of these AMPA receptor subunits with KYNA were determined.

  12. Mechanism of Strong Affinity of Clay Minerals to Radioactive Cesium: First-Principles Calculation Study for Adsorption of Cesium at Frayed Edge Sites in Muscovite

    NASA Astrophysics Data System (ADS)

    Okumura, Masahiko; Nakamura, Hiroki; Machida, Masahiko

    2013-03-01

    The present first-principles study based on density-functional theory confirms that frayed edge sites (FESs) formed in micaceous clays have a crucial role in the long-term stability of radioisotopes of Cs on the topsoil surface. An FES is modeled according to the weathering scenario of muscovite, and the substitution of originally occupied K with Cs is virtually simulated. The calculation results clearly demonstrate that such a replacement is strongly promoted only when the stack structure is loosely expanded at the clay edges. This is the first atomic-scale confirmation of the strong affinity of FESs to Cs, which may shed new light on the decontamination engineering of soil materials.

  13. Adsorption from the liquid phase on silica gels of various structural heterogeneity

    SciTech Connect

    Goworek, J.; Derylo-Marczewska, A.; Borowka, A.

    1999-08-31

    Competition of liquid components for silica gel surface was tested for binary liquid mixtures: methanol + benzene and 2-propanol + n-heptane. The adsorption isotherms were measured using silica gels for column chromatography Si-40 and Si-100 from Merck. On the basis of specific surface excess isotherms the surface layer capacities were calculated. Taking into account the properties of the bulk solutions, the influence of geometrical structure of silicas on the composition of the surface phase is discussed.

  14. Protein Adsorption in Three Dimensions

    PubMed Central

    Vogler, Erwin A.

    2011-01-01

    Recent experimental and theoretical work clarifying the physical chemistry of blood-protein adsorption from aqueous-buffer solution to various kinds of surfaces is reviewed and interpreted within the context of biomaterial applications, especially toward development of cardiovascular biomaterials. The importance of this subject in biomaterials surface science is emphasized by reducing the “protein-adsorption problem” to three core questions that require quantitative answer. An overview of the protein-adsorption literature identifies some of the sources of inconsistency among many investigators participating in more than five decades of focused research. A tutorial on the fundamental biophysical chemistry of protein adsorption sets the stage for a detailed discussion of the kinetics and thermodynamics of protein adsorption, including adsorption competition between two proteins for the same adsorbent immersed in a binary-protein mixture. Both kinetics and steady-state adsorption can be rationalized using a single interpretive paradigm asserting that protein molecules partition from solution into a three-dimensional (3D) interphase separating bulk solution from the physical-adsorbent surface. Adsorbed protein collects in one-or-more adsorbed layers, depending on protein size, solution concentration, and adsorbent surface energy (water wettability). The adsorption process begins with the hydration of an adsorbent surface brought into contact with an aqueous-protein solution. Surface hydration reactions instantaneously form a thin, pseudo-2D interface between the adsorbent and protein solution. Protein molecules rapidly diffuse into this newly-formed interface, creating a truly 3D interphase that inflates with arriving proteins and fills to capacity within milliseconds at mg/mL bulk-solution concentrations CB. This inflated interphase subsequently undergoes time-dependent (minutes-to-hours) decrease in volume VI by expulsion of either-or-both interphase water and

  15. Boric acid adsorption on humic acids: Ab initio calculation of structures, stabilities, 11B NMR and 11B, 10B isotopic fractionations of surface complexes

    NASA Astrophysics Data System (ADS)

    Tossell, J. A.

    2006-10-01

    Boric acid, B(OH) 3, forms complexes in aqueous solution with a number of bidentate O-containing ligands, HL -, where H 2L is C 2O 4H 2 (oxalic acid), C 3O 4H 4 (malonic acid), C 2H 6O 2 (ethylene glycol), C 6H 6O 2 (catechol), C 10H 8O 2 (dioxynaphthalene) and C 2O 3H 4 (glycolic acid). McElligott and Byrne [McElligott, S., Byrne, R.H., 1998. Interaction of B(OH)30 and HCO3- in seawater: Formation of B(OH)CO3-. Aquat. Geochem.3, 345-356.] have also found B(OH) 3 to form an aqueous complex with HCO3-1. Recently Lemarchand et al. [Lemarchand, E., Schott, J., Gaillardeet, J., 2005. Boron isotopic fractionation related to boron sorption on humic acid and the structure of surface complexes formed. Geochim. Cosmochim. Acta69, 3519-3533] have studied the formation of surface complexes of B(OH) 3 on humic acid, determining 11B NMR shifts and fitted values of formation constants, and 11B, 10B isotope fractionations for a number of surface complexation models. Their work helps to clarify both the nature of the interaction of boric acid with the functional groups in humic acid and the nature of some of these coordinating sites on the humic acid. The determination of isotope fractionations may be seen as a form of vibrational spectroscopy, using the fractionating element as a local probe of the vibrational spectrum. We have calculated quantum mechanically the structures, stabilities, vibrational spectra, 11B NMR spectra and 11B, 10B isotope fractionations of a number of complexes B(OH) 2L - formed by reactions of the type: B(OH)3+HL-⇒B(OH)2L+HO using a 6-311G(d,p) basis set and the B3LYP method for determination of structures, vibrational frequencies and isotopic fractionations, the highly accurate Complete Basis Set-QB3 method for calculating the free energies and the GIAO HF method with a 6-311+G(2d,p) basis for the NMR shieldings. The calculations indicate that oxalic acid, malonic acid, catechol and glycolic acid all form stable complexes (Δ G < 0 for Reaction (1

  16. CRYOGENIC ADSORPTION OF HYDROGEN ISOTOPES OVER NANO-STRUCTURED MATERIALS

    SciTech Connect

    Xiao, S.; Heung, L.

    2010-10-07

    Porous materials such as zeolites, activated carbon, silica gels, alumina and a number of industrial catalysts are compared and ranked for hydrogen and deuterium adsorption at liquid nitrogen temperature. All samples show higher D{sub 2} adsorption than that of H{sub 2}, in which a HY sample has the greatest isotopic effect while 13X has the highest hydrogen uptake capacity. Material's moisture content has significant impact to its hydrogen uptake. A material without adequate drying could result in complete loss of its adsorption capacity. Even though some materials present higher H{sub 2} adsorption capacity at full pressure, their adsorption at low vapor pressure may not be as good as others. Adsorption capacity in a dynamic system is much less than in a static system. A sharp desorption is also expected in case of temperature upset.

  17. [Effect of SO2 volume fraction in flue gas on the adsorption behaviors adsorbed by ZL50 activated carbon and kinetic analysis].

    PubMed

    Gao, Ji-xian; Wang, Tie-feng; Wang, Jin-fu

    2010-05-01

    The influence of SO2 dynamic adsorption behaviors using ZL50 activated carbon for flue gas desulphurization and denitrification under different SO2 volume fraction was investigated experimentally, and the kinetic analysis was conducted by kinetic models. With the increase of SO2 volume fraction in flue gas, the SO2 removal ratio and the activity ratio of ZL50 activated carbon decreased, respectively, and SO2 adsorption rate and capacity increased correspondingly. The calculated results indicate that Bangham model has the best prediction effect, the chemisorption processes of SO2 was significantly affected by catalytic oxidative reaction. The adsorption rate constant of Lagergren's pseudo first order model increased with the increase of inlet SO, volume fraction, which indicated that catalytic oxidative reaction of SO2 adsorbed by ZL50 activated carbon may be the rate controlling step in earlier adsorption stage. The Lagergren's and Bangham's initial adsorption rate were deduced and defined, respectively. The Ho's and Elovich's initial adsorption rate were also deduced in this paper. The Bangham's initial adsorption rate values were defined in good agreement with those of experiments. The defined Bangham's adsorptive reaction kinetic model can describe the SO2 dynamic adsorption rate well. The studied results indicated that the SO2 partial order of initial reaction rate was one or adjacent to one, while the O2 and water vapor partial order of initial reaction rate were constants ranging from 0.15-0.20 and 0.45-0.50, respectively.

  18. Removal of vertigo blue dyes from Batik textile wastewater by adsorption onto activated carbon and coal bottom ash

    NASA Astrophysics Data System (ADS)

    Kusmiyati, L., Puspita Adi; Deni, V.; Robi Indra, S.; Islamica, Dlia; Fuadi, M.

    2016-04-01

    Removal of vertigo blue dye from batik textile wastewater was studied by adsorptionprocess onto activated carbon (AC) and coal bottom ash (CBA).The influence of experimental conditions (pH solution, dye concentration, and contact time) were studied on the both adsorbents. At equilibrium conditions, the data were fitted to Langmuir and Freundlich adsorption models. The maximum adsorption capacity calculated from the Langmuir model for carbon active was 6.29mg/g at pH that found to be considerably higher than that obtained for coal bottom ash 3.72mg/g pH 9. From Freundlich model, the maximum adsorption capacity is less for coal bottom ash (pH 9) than that for carbon active (pH4).

  19. Superior adsorption of pharmaceutical molecules by highly porous BN nanosheets.

    PubMed

    Liu, Dan; Lei, Weiwei; Qin, Si; Klika, Karel D; Chen, Ying

    2016-01-01

    Highly porous boron nitride nanosheets (BNNSs) were tested as a re-usable adsorbent for the removal of pharmaceuticals from aqueous solution. The BNNSs exhibit both unprecedentedly high adsorption capacities and excellent recyclability while maintaining their high adsorption capacity by a simple regeneration process. These advantages render BNNSs a promising material for water remediation applications. PMID:26618906

  20. Kinetics and thermodynamics studies on the BMP-2 adsorption onto hydroxyapatite surface with different multi-morphological features.

    PubMed

    Lu, Zhiwei; Huangfu, Changxin; Wang, Yanying; Ge, Hongwei; Yao, Yao; Zou, Ping; Wang, Guangtu; He, Hua; Rao, Hanbing

    2015-01-01

    The effect of the surface topography on protein adsorption process is of great significance for designing hydroxyapatite (HA) ceramic material surfaces. In this work, three different topographies of HA materials HA-sheet, HA-rod, and HA-whisker were synthesized and testified by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), Brunauer-Emmett-Teller (BET) and a field emission scanning electron microscopy (FE-SEM). We have systematically investigated the adsorption kinetics and thermodynamics of bone morphogenetic proteins (BMP-2) on the three different topography surfaces of HA, respectively. The results showed that the maximum adsorption capacities of HA-sheet, HA-rod and HA-whisker were (219.96 ± 10.18), (247.13 ± 12.35), and (354.67 ± 17.73) μg · g(-1), respectively. Kinetic parameters, rate constants, equilibrium adsorption capacities and related correlation coefficients, for each kinetic model were calculated as well as discussed. It demonstrated that the adsorption of BMP-2 onto HA could be described by the pseudo second-order equation. Adsorption of BMP-2 onto HA followed the Langmuir isotherm. It confirmed that compared with other samples HA-whisker had more adsorption sites for its high specific surface area which could provide more opportunities for protein molecules. The adsorption processes were endothermic (ΔH > 0), spontaneous (ΔG < 0) and entropy increasing (ΔS > 0). A possible adsorption mechanism has been proposed. In addition, the BMP-2 could be adsorbed to the surface which existed slight conformational changes by FT-IR. PMID:25953565

  1. 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.

  2. Analysis of the heat capacity for pure CH4 and CH4/CCl4 on graphite near the melting point and calculation of the T-X phase diagram for (CH3)CCl3 + CCl4

    NASA Astrophysics Data System (ADS)

    Yurtseven, Hamit; Yılmaz, Aygül

    2016-06-01

    We study the temperature dependence of the heat capacity Cp for the pure CH4 and the coadsorbed CH4/CCl4 on graphite near the melting point. The heat capacity peaks are analyzed using the experimental data from the literature by means of the power-law formula. The critical exponents for the heat capacity are deduced below and above the melting point for CH4 (Tm = 104.8 K) and CH4/CCl4 (Tm = 99.2 K). Our exponent values are larger as compared with the predicted values of some theoretical models exhibiting second order transition. Our analyses indicate that the pure methane shows a nearly second order (weak discontinuity in the heat capacity peak), whereas the transition in coadsorbed CH4/CCl4 is of first order (apparent discontinuity in Cp). We also study the T – X phase diagram of a two-component system of CH3CCl3+CCl4 using the Landau phenomenological model. Phase lines of the R+L (rhombohedral+liquid) and FCC+L (face-centred cubic + liquid) are calculated using the observed T – X phase diagram of this binary mixture. Our results show that the Landau mean field theory describes the observed behavior of CH3CCl3+CCl4 adequately. From the calculated T – X phase diagram, critical behavior of some thermodynamic quantities can be predicted at various temperatures and concentrations (CCl4) for a binary mixture of CH3CCl3+CCl4.

  3. Analysis of the heat capacity for pure CH4 and CH4/CCl4 on graphite near the melting point and calculation of the T-X phase diagram for (CH3)CCl3 + CCl4

    NASA Astrophysics Data System (ADS)

    Yurtseven, Hamit; Yılmaz, Aygül

    2016-06-01

    We study the temperature dependence of the heat capacity Cp for the pure CH4 and the coadsorbed CH4/CCl4 on graphite near the melting point. The heat capacity peaks are analyzed using the experimental data from the literature by means of the power-law formula. The critical exponents for the heat capacity are deduced below and above the melting point for CH4 (Tm = 104.8 K) and CH4/CCl4 (Tm = 99.2 K). Our exponent values are larger as compared with the predicted values of some theoretical models exhibiting second order transition. Our analyses indicate that the pure methane shows a nearly second order (weak discontinuity in the heat capacity peak), whereas the transition in coadsorbed CH4/CCl4 is of first order (apparent discontinuity in Cp). We also study the T - X phase diagram of a two-component system of CH3CCl3+CCl4 using the Landau phenomenological model. Phase lines of the R+L (rhombohedral+liquid) and FCC+L (face-centred cubic + liquid) are calculated using the observed T - X phase diagram of this binary mixture. Our results show that the Landau mean field theory describes the observed behavior of CH3CCl3+CCl4 adequately. From the calculated T - X phase diagram, critical behavior of some thermodynamic quantities can be predicted at various temperatures and concentrations (CCl4) for a binary mixture of CH3CCl3+CCl4.

  4. Theoretical and experimental study of isothiazolinone adsorption onto ordered mesoporous silica

    NASA Astrophysics Data System (ADS)

    Mardones, Lucas E.; Legnoverde, María Soledad; Simonetti, Sandra; Basaldella, Elena I.

    2016-12-01

    Mesoporous silica SBA-15 particles were synthesized in order to evaluate their effectiveness as encapsulating agents for a commercial biocide composed of a mixture of methylisothiazolinone and chloromethylisothiazolinone (MIT/CMIT). Three powdered samples of silica particles having different textural properties, sizes and morphologies were hydrothermally obtained and then characterized by SEM, TEM, SAXS, and nitrogen adsorption-desorption measurements. Adsorption of the biocide on the prepared materials was investigated, and the results showed that adsorption capacities increase as the particle size becomes smaller. Higher biocide amounts were also retained on particles having increased pore size and pore volume. Additionally, a most probable interaction mechanism between MIT/CMIT and SBA-15 is proposed on the basis of molecular modeling calculations. The theoretical approach indicates that two adsorption geometries with comparable minimum levels of strength can be adopted by the biocide: planar adsorption when the biocide molecule rings are adsorbed on the silica surface and vertical adsorption when the O atom of the MIT/CMIT interacts with the H atom of silanols.

  5. Kinetic and thermodynamic aspects of adsorption of arsenic onto granular ferric hydroxide (GFH).

    PubMed

    Banerjee, Kashi; Amy, Gary L; Prevost, Michele; Nour, Shokoufeh; Jekel, Martin; Gallagher, Paul M; Blumenschein, Charles D

    2008-07-01

    Relatively limited information is available regarding the impacts of temperature on the adsorption kinetics and equilibrium capacities of granular ferric hydroxide (GFH) for arsenic (V) and arsenic (III) in an aqueous solution. In general, very little information is available on the kinetics and thermodynamic aspects of adsorption of arsenic compounds onto other iron oxide-based adsorbents as well. In order to gain an understanding of the adsorption process kinetics, a detailed study was conducted in a controlled batch system. The effects of temperature and pH on the adsorption rates of arsenic (V) and arsenic (III) were investigated. Reaction rate constants were calculated at pH levels of 6.5 and 7.5. Rate data are best described by a pseudo first-order kinetic model at each temperature and pH condition studied. At lower pH values, arsenic (V) exhibits greater removal rates than arsenic (III). An increase in temperature increases the overall adsorption reaction rate constant values for both arsenic (V) and arsenic (III). An examination of thermodynamic parameters shows that the adsorption of arsenic (V) as well as arsenic (III) by GFH is an endothermic process and is spontaneous at the specific temperatures investigated.

  6. Fluoride adsorption onto amorphous aluminum hydroxide: Roles of the surface acetate anions.

    PubMed

    Zhang, Yong-Xing; Jia, Yong

    2016-12-01

    Amorphous aluminum hydroxide with hydroxyl groups, acetate anions and chlorine anions enriched surface was synthesized, and was characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, and nitrogen adsorption-desorption isotherms. Batch experiments were performed to study the influence of various experimental parameters such as contact time, initial fluoride concentration, temperature, pH value and the presence of competing anions on the adsorption of fluoride on amorphous aluminum hydroxide. The kinetic data was well fitted to pseudo-second-order model. The fluoride adsorption on the amorphous aluminum hydroxide can be well described by the Langmuir model, and the maximum adsorption capacity was 63.94mgg(-1) at pH 7.0. Thermodynamic parameters including the Gibbs free energy, standard enthalpy and standard entropy were calculated, and the results suggested that the adsorption of fluoride on the amorphous aluminum hydroxide was a feasible, spontaneous and exothermic process. The adsorption mechanism was revealed by Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy analysis. The results suggested that the surface acetate anions and surface chlorine anions played important roles in the fluoride removal process. PMID:27565961

  7. [Study on phosphorus adsorption characteristic of sediments in an ecological ditch].

    PubMed

    Zhang, Shu-Nan; Jia, Zhao-Yue; Xiao, Run-Lin; Yang, Feng-Fei; Yu, Hong-Bing; Liu, Feng; Wu, Jin-Shui

    2013-03-01

    Sediments properties and phosphorus (P) adsorption capacities were compared among the samples of 0-5 cm and 5-15 cm layers from the ecological ditch vegetated with Cenetlla asiatica, Sparganium stoloniferum and a natural agricultural ditch with weeds. The results showed the 0-5 cm sediment vegetated with Cenetlla asiatica had higher concentrations of oxalate extracted Fe, Al and P than those vegetated with Sparganium stoloniferum or weeds. The parameters calculated from the Freudlich and Langmiur isotherms showed the equilibrium phosphate concentration (EPC0) ranged from 0.009 to 0.031 mg x L(-1). Cenetlla asiatica in the 0-5 cm layer had the maximum values of 352.2 L x kg(-1) and 562.7 mg x kg(-1) for Freundlich adsorption constant (K(f)) and Langmuir sorption maximum (S(max)), respectively, which proved it had the highest P adsorption capacity. The regression analysis showed P sorption parameters had significant relationship to oxalate-extracted Fe, clay content and DPS (P < 0.05). It was thus clear that aquatic plants influenced sediment properties and P adsorption capacity, and the practice of growing proper plants in ecological ditch could reduce the risk of P loss in non-point source pollution.

  8. Development of a polyaniline-lignocellulose composite for optimal adsorption of Congo red.

    PubMed

    Debnath, Sushanta; Ballav, Niladri; Maity, Arjun; Pillay, Kriveshini

    2015-04-01

    A polyaniline lignocellulose composite (PLC) was synthesized and used in the removal of Congo red (CR) from aqueous solution. The adsorption process showed good fits to both the pseudo-second-order and pseudo-first-order models and the Redlich Peterson isotherm. Boundary layer diffusion was the rate-limiting step. The adsorption was spontaneous and endothermic. The combined effect of pH and initial dye concentration was antagonistic; the combined effect of initial dye concentration and temperature was synergistic, while the combined effect of pH and temperature was reciprocal. The maximum CR adsorption capacity of PLC was evaluated as 1672.5 mg g(-1). The optimal removal was calculated as 99.85% at pH 4.29, initial dye concentration of 28.5 mg L(-1) and adsorbent dosage of 0.69 g L(-1). The predicted removal capacity showed a good correlation to the experimental results. PLC has demonstrated a superior adsorption capacity to many other adsorbents reported and could be used as an efficient adsorbent for CR removal from industrial wastewater.

  9. Development of a sodium alginate-based organic/inorganic superabsorbent composite hydrogel for adsorption of methylene blue.

    PubMed

    Thakur, Sourbh; Pandey, Sadanand; Arotiba, Omotayo A

    2016-11-20

    Batch adsorption experiments were carried out for the removal of methylene blue (MB) cationic dye from aqueous solution using organic/inorganic hydrogel nanocomposite of titania incorporated sodium alginate crosslinked polyacrylic acid (SA-cl-poly(AA)-TiO2). The hydrogel was prepared by graft copolymerization of acrylic acid (AA) onto sodium alginate (SA) biopolymer in the presence of a crosslinking agent, a free radical initiator and TiO2 nanoparticles. The hydrogel exhibited a high swelling capacity of 412.98g/g. The factors influencing adsorption capacity of the absorbents such as pH of the dye solutions, initial concentration of the dye, amount of absorbents, and temperature were investigated and used to propose a possible mechanism of adsorption. The adsorption process concurs with a pseudo-second-order kinetics and with Langmuir isotherm equation. A very high adsorption capacity (Qmax=2257.36 (mg/g)) and a correlation coefficient of 0.998 calculated from isotherm equations show the high efficiency of the absorbent and thus expected to be a good candidate as an absorbent for water treatment.

  10. Development of a sodium alginate-based organic/inorganic superabsorbent composite hydrogel for adsorption of methylene blue.

    PubMed

    Thakur, Sourbh; Pandey, Sadanand; Arotiba, Omotayo A

    2016-11-20

    Batch adsorption experiments were carried out for the removal of methylene blue (MB) cationic dye from aqueous solution using organic/inorganic hydrogel nanocomposite of titania incorporated sodium alginate crosslinked polyacrylic acid (SA-cl-poly(AA)-TiO2). The hydrogel was prepared by graft copolymerization of acrylic acid (AA) onto sodium alginate (SA) biopolymer in the presence of a crosslinking agent, a free radical initiator and TiO2 nanoparticles. The hydrogel exhibited a high swelling capacity of 412.98g/g. The factors influencing adsorption capacity of the absorbents such as pH of the dye solutions, initial concentration of the dye, amount of absorbents, and temperature were investigated and used to propose a possible mechanism of adsorption. The adsorption process concurs with a pseudo-second-order kinetics and with Langmuir isotherm equation. A very high adsorption capacity (Qmax=2257.36 (mg/g)) and a correlation coefficient of 0.998 calculated from isotherm equations show the high efficiency of the absorbent and thus expected to be a good candidate as an absorbent for water treatment. PMID:27561469

  11. H{sub 2} adsorption in Li-decorated porous graphene

    SciTech Connect

    Seenithurai, S.; Pandyan, R. Kodi; Kumar, S. Vinodh; Munieswaran, P.; Saranya, C.; Mahendran, M.

    2015-06-24

    Porous graphene (PG) has been decorated with Li atoms and subsequently studied the hydrogen (H{sub 2}) adsorption characteristics, by using Density Functional Theory (DFT)-based calculations. A 2×2 PG has been decorated with eight Li atoms. Upto four H{sub 2} molecules get adsorbed on each Li atom. The maximum H{sub 2} storage capacity that could be achieved in 2×2PG-8Li is 8.95 wt% which is higher than the U.S. DOE’s revised target for the on-board vehicles. The average H{sub 2} adsorption binding energy is 0.535 eV/H{sub 2}, which lies between 0.2-0.6 eV/H{sub 2} that is required for achieving adsorption and desorption at near ambient conditions. Thus, Li-decorated PG could be a viable option for on-board automobile applications.

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

    SciTech Connect

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

    2013-10-15

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

  13. Protein Adsorption in Three Dimensions

    PubMed Central

    Vogler, Erwin A.

    2011-01-01

    Recent experimental and theoretical work clarifying the physical chemistry of blood-protein adsorption from aqueous-buffer solution to various kinds of surfaces is reviewed and interpreted within the context of biomaterial applications, especially toward development of cardiovascular biomaterials. The importance of this subject in biomaterials surface science is emphasized by reducing the “protein-adsorption problem” to three core questions that require quantitative answer. An overview of the protein-adsorption literature identifies some of the sources of inconsistency among many investigators participating in more than five decades of focused research. A tutorial on the fundamental biophysical chemistry of protein adsorption sets the stage for a detailed discussion of the kinetics and thermodynamics of protein adsorption, including adsorption competition between two proteins for the same adsorbent immersed in a binary-protein mixture. Both kinetics and steady-state adsorption can be rationalized using a single interpretive paradigm asserting that protein molecules partition from solution into a three-dimensional (3D) interphase separating bulk solution from the physical-adsorbent surface. Adsorbed protein collects in one-or-more adsorbed layers, depending on protein size, solution concentration, and adsorbent surface energy (water wettability). The adsorption process begins with the hydration of an adsorbent surface brought into contact with an aqueous-protein solution. Surface hydration reactions instantaneously form a thin, pseudo-2D interface between the adsorbent and protein solution. Protein molecules rapidly diffuse into this newly-formed interface, creating a truly 3D interphase that inflates with arriving proteins and fills to capacity within milliseconds at mg/mL bulk-solution concentrations CB. This inflated interphase subsequently undergoes time-dependent (minutes-to-hours) decrease in volume VI by expulsion of either-or-both interphase water and

  14. Interpretation of dynamic frontal analysis data in solid/supercritical fluid adsorption systems. I: theory.

    PubMed

    Gritti, Fabrice; Tarafder, Abhijit; Guiochon, Georges

    2013-05-17

    A theory is proposed to relate the elution times of the adsorption front shocks of breakthrough curves recorded during classical dynamic frontal analysis (FA) experiments with selected compounds and their adsorption isotherms in solid/supercritical fluid adsorption systems. The actual density and viscosity of binary mixtures of CO2 and methanol were obtained from the NIST REPPROP software. Diluted solutions of S-naproxen were considered (<2% in mass) but the possible effects of the analyte concentration on the viscosity and the density of the eluent percolating through the column were neglected. This allows the determination of the excess adsorption isotherm (or Gibbs excess isotherm) of the adsorbed analyte in the whole column at constant mass and volumetric flow rate of pure CO2 and of the modifier solution. A local Langmuir adsorption isotherm and a constant saturation capacity were assumed in the calculations. The variation of the adsorption-desorption constant with the eluent density was taken from the experimental variation of the retention factor of S-naproxen on a chiral column packed with Whelk-O1 particles. The results show that the isotherm parameters obtained from the best adjustment of the Langmuir model to the SFC excess adsorption data deviates by less than 7% from the assumed saturation capacity and from the average of the equilibrium constant along the chromatographic column. In practice, this conclusion holds true provided that the precision of the measurement of elution times of front shocks of breakthrough curves is better than 1% and that the maximum surface coverage qexp,max/qS is at least equal to 20%.

  15. Synthesis of L-lysine imprinted cryogels for immunoglobulin G adsorption.

    PubMed

    Çulha, Senem; Armutcu, Canan; Uzun, Lokman; Şenel, Serap; Denizli, Adil

    2015-01-01

    L-Lysine imprinted poly(2-hydroxyethyl methacrylate-co-N-methacryloyl-L-aspartic acid) [P(HEMA-co-MAAsp)] cryogels were synthesized and characterized with Fourier transform infrared spectroscopy, scanning electron microscopy, surface area measurements, swelling, and squeezing tests. Specific surface area for imprinted cryogel was 34.2m(2)/g while the value was 21.3m(2)/g for non-imprinted cryogel. IgG adsorption from aqueous solution was examined in continuous mode examining the factors effecting adsorption capacity such as pH, concentration, flow rate, temperature, ionic strength, and incubation time. 0.5M NaCl was used as desorption agent. The IgG adsorption capacity was determined as 55.1 mg/g for 1.0 mg/mL IgG original concentration at 25.0°C while pH and flow rate were 7.0 and 0.5 mL/min, respectively. When human serum was used as IgG source, the removal of 90.4% of crude IgG was attained for 1/20 diluted plasma sample. The imprinted cryogel was used in ten successive cycles without significant loss in adsorption capacity. The cryogel was determined to be 1.79 times more selective to IgG than albumin and 1.45 times more selective than hemoglobin. The adsorption behavior well suited to Langmuir isotherm and the kinetics followed pseudo-second-order model. Thermodynamic parameters ΔH°, ΔS° and ΔG° for this adsorption process were also calculated. PMID:25953573

  16. Effect of ionic strength on the adsorption of copper and chromium ions by vermiculite pure clay mineral.

    PubMed

    El-Bayaa, A A; Badawy, N A; Alkhalik, E Abd

    2009-10-30

    It is important to assess the effects of ionic strength when studying adsorption of metal ions on clay mineral because the background salt may complex metals and compete for adsorption sites. The sorption behavior of vermiculite pure clay mineral has been studied with respect to copper and chromium as a function of ionic strength in single metal ion solutions. Background electrolytes used in these experiments were KCl, NaCl and NH4Cl. The studies were conducted by a batch method at temperature 25 degrees C. The adsorption capacity and adsorption energy for each metal ion were calculated from the Langmuir adsorption isotherm. Also the competitive adsorption behavior of some heavy metal ions such as Cr(III), Cu(II), Ni(II) and Co(II) by vermiculite pure clay mineral was studied. The result shows the competition between coexisting heavy metal cations for the same adsorption sites of an adsorbent. However, when trivalent metal was added to the solution it competitively replaced divalent ions that had been previously adsorbed onto the vermiculite pure clay mineral, resulting in the desorption of these metals into the solution. PMID:19524366

  17. 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.

  18. 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

  19. Adsorption of halogenated aliphatic contaminants by graphene nanomaterials.

    PubMed

    Zhou, Yang; Apul, Onur Guven; Karanfil, Tanju

    2015-08-01

    In this study, adsorption of ten environmentally halogenated aliphatic synthetic organic compounds (SOCs) by a pristine graphene nanosheet (GNS) and a reduced graphene oxide (rGO) was examined, and their adsorption behaviors were compared with those of a single-walled carbon nanotube (SWCNT) and a granular activated carbon (GAC). In addition, the impacts of background water components (i.e., natural organic matter (NOM), ionic strength (IS) and pH) on the SOC adsorption behavior were investigated. The results indicated HD3000 and SWCNT with higher microporous volumes exhibited higher adsorption capacities for the selected aliphatic SOCs than graphenes, demonstrating microporosity of carbonaceous adsorbents played an important role in the adsorption. Analysis of adsorption isotherms demonstrated that hydrophobic interactions were the dominant contributor to the adsorption of aliphatic SOCs by graphenes. However, π-π electron donor-acceptor and van der Waals interactions are likely the additional mechanisms contributing to the adsorption of aliphatic SOCs on graphenes. Among the three background solution components examined, NOM showed the most influential effect on adsorption of the selected aliphatic SOCs, while pH and ionic strength had a negligible effects. The NOM competition on aliphatic adsorption was less pronounced on graphenes than SWCNT. Overall, in terms of adsorption capacities, graphenes tested in this study did not exhibit a major advantage over SWCNT and GAC for the adsorption of aliphatic SOCs.

  20. Hydrogen Adsorption on Activated Carbon an Carbon Nanotubes Using Volumetric Differential Pressure Technique

    SciTech Connect

    Sanip, S. M.; Saidin, M. A. R.; Aziz, M.; Ismail, A. F.

    2010-03-11

    A simple hydrogen adsorption measurement system utilizing the volumetric differential pressure technique has been designed, fabricated and calibrated. Hydrogen adsorption measurements have been carried out at temperatures 298 K and 77 K on activate carbon and carbon nanotubes with different surface areas. The adsorption data obtained will be helpful in understanding the adsorption property of the studied carbon materials using the fundamentals of adsorption theory. The principle of the system follows the Sievert-type method. The system measures a change in pressure between the reference cell, R1 and the sample cell S1, S2, S3 over a certain temperature range, R1, S1, S2, and S3 having known fixed volume. The sample temperatures will be monitored by thermocouple TC while the pressures in R1 an S1, S2, S3 will be measured using a digital pressure transducer. The maximum operating pressure of the pressure transducer is 20 bar and calibrated with an accuracy of +-0.01 bar. High purity hydrogen is being used in the system and the amount of samples for the study is between 1.0-2.0 grams. The system was calibrated using helium gas without any samples in S1, S2 an S3. This will provide a correction factor during the adsorption process providing an adsorption free reference point when using hydrogen gas resulting in a more accurate reading of the adsorption process by eliminating the errors caused by temperature expansion effects and other non-adsorption related phenomena. The ideal gas equation of state is applied to calculate the hydrogen adsorption capacity based on the differential pressure measurements. Activated carbon with a surface area of 644.87 m{sup 2}/g showed a larger amount of adsorption as compared to multiwalled nanotubes (commercial) with a surface area of 119.68 m{sup 2}/g. This study als indicated that there is a direct correlation between the amounts of hydrogen adsorbed an surface area of the carbon materials under the conditions studied and that the

  1. Hydrogen Adsorption on Activated Carbon an Carbon Nanotubes Using Volumetric Differential Pressure Technique

    NASA Astrophysics Data System (ADS)

    Sanip, S. M.; Saidin, M. A. R.; Aziz, M.; Ismail, A. F.

    2010-03-01

    A simple hydrogen adsorption measurement system utilizing the volumetri differential pressure technique has been designed, fabricated and calibrated. Hydroge adsorption measurements have been carried out at temperatures 298 K and 77 K on activate carbon and carbon nanotubes with different surface areas. The adsorption data obtained will b helpful in understanding the adsorption property of the studied carbon materials using th fundamentals of adsorption theory. The principle of the system follows the Sievert-type metho The system measures a change in pressure between the reference cell, R1 and the sample cell S1, S2, S3 over a certain temperature range. R1, S1, S2, and S3 having known fixed volume The sample temperatures will be monitored by thermocouple TC while the pressures in R1 an S1, S2, S3 will be measured using a digital pressure transducer. The maximum operatin pressure of the pressure transducer is 20 bar and calibrated with an accuracy of ±0.01 bar. Hig purity hydrogen is being used in the system and the amount of samples for the study is betwee 1.0-2.0 grams. The system was calibrated using helium gas without any samples in S1, S2 an S3. This will provide a correction factor during the adsorption process providing an adsorption free reference point when using hydrogen gas resulting in a more accurate reading of th adsorption process by eliminating the errors caused by temperature expansion effects and oth non-adsorption related phenomena. The ideal gas equation of state is applied to calculate th hydrogen adsorption capacity based on the differential pressure measurements. Activated carbo with a surface area of 644.87 m2/g showed a larger amount of adsorption as compared to multiwalled nanotubes (commercial) with a surface area of 119.68 m2/g. This study als indicated that there is a direct correlation between the amounts of hydrogen adsorbed an surface area of the carbon materials under the conditions studied and that the adsorption significant at 77

  2. COMPETITIVE ADSORPTION OF VOCS AND BOM: THE ROLE OF MOLECULAR OXYGEN

    EPA Science Inventory

    In this study, the presence of background organic matter (BOM) was seen to reduce the adsorptive capacity of carbon for chloroform, chlorobenzene, and dibromochloropropane. Adsorption of these compounds was further reduced under oxic conditions. This additional reduction in cap...

  3. Fluorocarbon Adsorption in Hierarchical Porous Frameworks

    SciTech Connect

    Motkuri, Radha K.; Annapureddy, Harsha V.; Vijayakumar, M.; Schaef, Herbert T.; Martin, P F.; McGrail, B. Peter; Dang, Liem X.; Krishna, Rajamani; Thallapally, Praveen K.

    2014-07-09

    The adsorption behavior of a series of fluorocarbon derivatives was examined on a set of microporous metal organic framework (MOF) sorbents and another set of hierarchical mesoporous MOFs. The microporous M-DOBDC (M = Ni, Co) showed a saturation uptake capacity for R12 of over 4 mmol/g at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous MOF MIL-101 showed an exceptionally high uptake capacity reaching over 14 mmol/g at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption were found to generally correlate with the polarizability of the refrigerant with R12 > R22 > R13 > R14 > methane. These results suggest the possibility of exploiting MOFs for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling and refrigeration applications.

  4. 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)

  5. Phosphate adsorption on aluminum-coordinated functionalized macroporous–mesoporous silica: Surface structure and adsorption behavior

    SciTech Connect

    Huang, Weiya; Li, Dan; Zhu, Yi; Xu, Kai; Li, Jianqiang; Han, Boping; Zhang, Yuanming

    2013-12-15

    Graphical abstract: - Highlights: • Al-coordinated functionalized macroporous–mesoporous silica for phosphate removal. • It had the maximum adsorption capacity of 23.59 mg P/g. • Over 95% of the final adsorption capacity reached in the first 1 min. - Abstract: In this study, Al(III)-coordinated diamino-functionalized macroporous–mesoporous silica was synthesized and characterized by X-ray diffraction, N{sub 2} adsorption–desorption, Fourier transform infrared spectroscopy, scanning and transmission electron microscopy. Because of well-defined and interconnecting macroporous–mesoporous networks, the resulting adsorbent (MM-SBA) exhibited a significantly better phosphate adsorption performance and faster removal rate, as compared with the mesoporous adsorbent (M-SBA). Based on the Freundlich and Langmuir models, the phosphate adsorption capacity and the maximum adsorption capacity of MM-SBA were 7.99 mg P/g and 23.59 mg P/g, respectively. In the kinetic study of MM-SBA, over 95% of its final adsorption capacity reached in the first 1 min; whereas that of M-SBA was less than 79%.

  6. Kinetic and thermodynamic studies of sulforaphane adsorption on macroporous resin.

    PubMed

    Yuanfeng, Wu; Lei, Zhang; Jianwei, Mao; Shiwang, Liu; Jun, Huang; Yuru, You; Lehe, Mei

    2016-08-15

    The adsorption equilibrium, kinetic and thermodynamic of sulforaphane (SF) adsorption onto macroporous resin in aqueous phase were studied. The SP850 resin was screened as the appropriate resin for SF purification. From the equilibrium studies, the Redlich-Peterson model was found to be the best for description of the adsorption behavior of SF onto SP850 resin, followed by the Freundlich model and the Langmuir model. Batch equilibrium experiments demonstrated that, in the examined temperature range, the equilibrium adsorption capacity of SP850 resin decreased with increasing adsorption temperature. Thermodynamics studies indicated that the adsorption of SF was a physical, exothermic, and spontaneous process. The adsorption kinetics revealed that the pseudo-second-order kinetic model was suitable to characterize the kinetics of adsorption of SF onto SP850. Finally, the intra-particle diffusion model demonstrated that SF diffused quickly into macropores, and that diffusion slowed down in the meso- and micropores. PMID:27391585

  7. Comparative study of polymer containing beta-cyclodextrin and -COOH for adsorption toward aniline, 1-naphthylamine and methylene blue.

    PubMed

    Zhao, Dong; Zhao, Liang; Zhu, Cheng-Shen; Shen, Xiangyu; Zhang, Xiaozhuan; Sha, Baofeng

    2009-11-15

    Three different polymers P1, P2 and P3 (P1 containing both beta-CD and -COOH, P2 containing beta-CD and P3 containing -COOH) were synthesized and applied to adsorption toward aniline, 1-naphthylamine and methylene blue. The concentrations (C) before and after adsorption were determined and the adsorption capacities (q) of P1, P2 and P3 were calculated. The maximum adsorption capacities (q(max)) toward aniline: q(max) (P1)=104 micromol g(-1), q(max) (P2)=14.9 micromol g(-1) and q(max) (P3)=53.1 micromol g(-1); toward 1-naphthylamine: q(max) (P1)=184 micromol g(-1), q(max) (P2)=53.8 micromol g(-1) and q(max) (P3)=125 micromol g(-1); toward methylene blue: q(max) (P1)=200 micromol g(-1), q(max) (P2)=12.7 micromol g(-1) and q(max) (P3)=215 micromol g(-1). P1 exhibited remarkable adsorption toward all the three adsorbates. P2 was almost equal to P1 in adsorption toward methylene blue, but was less efficient than P1 in adsorption toward aniline and 1-naphthylamine. P3 also exhibited considerable adsorption toward aniline and 1-naphthylamine, but was inefficient toward methylene blue. P1 was obtained from nontoxic materials and through environment friendly procedures, so it was potentially an efficient and green adsorbent for water purification.

  8. 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.

  9. Zn(II) adsorption from synthetic solution and kaolin wastewater onto vermicompost.

    PubMed

    Jordão, Cláudio Pereira; Fernandes, Raphael Bragança Alves; de Lima Ribeiro, Kamilla; de Souza Nascimento, Bruna; de Barros, Priscila Martins

    2009-03-15

    The adsorption of Zn(II) from both synthetic solution and kaolin industry wastewater by cattle manure vermicompost was studied. The adsorption process was dependent on the various operating variables, viz., solution pH, particle size of the vermicompost, mass of vermicompost/volume of the Zn(II) solution ratio, contact time and temperature. The optimum conditions for Zn adsorption were pH 6.0, particle size of < or = 250 microm, 1 g per 10 mL adsorbent dose, contact time of 4h and temperature of 25 degrees C. Langmuir and Freundlich adsorption isotherms fit well in the experimental data and their constants were evaluated, with R(2) values from 0.95 to 0.99. In synthetic solution, the maximum adsorption capacity of the vermicompost for Zn(2+) ions was 20.48 mg g(-1) at 25 degrees C when the vermicompost dose was 1 g 10 mL(-1) and the initial adjusted pH was 2. The batch adsorption studies of Zn(II) on vermicompost using kaolin wastewater have shown the maximum adsorption capacity was 2.49 mg g(-1) at pH 2 (natural pH of the wastewater). The small values of the constant related to the energy of adsorption (from 0.07 to 0.163 L mg(-1)) indicated that Zn(2+) ions were binded strongly to vermicompost. The values of the separation factor, R(L), which has been used to predict affinity between adsorbate and adsorbent were between 0 and 1, indicating that sorption was very favorable for Zn(II) in synthetic solution and kaolin wastewater. The thermodynamic parameter, the Gibbs free energy, was calculated for each system and the negative values obtained confirm that the adsorption processes are spontaneous. The DeltaG degrees values were -19.656 kJ mol(-1) and -16.849 kJ mol(-1) for Zn(II) adsorption on vermicompost in synthetic solution at pH 6 and 2, respectively, and -13.275 kJ mol(-1) in kaolin wastewater at pH 2.

  10. Thermodynamical and structural insights of orange II adsorption by Mg{sub R}AlNO{sub 3} layered double hydroxides

    SciTech Connect

    Mustapha Bouhent, Mohamed; Derriche, Zoubir; Denoyel, Renaud; Prevot, Vanessa; Forano, Claude

    2011-05-15

    [Mg{sub 1-x} Al{sub x}(OH){sub 2}][(NO{sub 3}){sub x}, nH{sub 2}O] Layered Double Hydroxide (LDH) sorbents with variable Mg/Al molar (R=(1-x)/x) ratios were investigated for adsorption of azo dye, orange II (OII) at various pH and temperature conditions. Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. Adsorption isotherms have been fitted using the Langmuir model and free energy of adsorption ({Delta}G{sup o}), enthalpy ({Delta}H{sup o}) and entropy ({Delta}S{sup o}) were calculated. The experimental values for {Delta}G{sup o} in temperature range between 10 and 40 {sup o}C were found to be negative indicating that a spontaneous process occurred. Positive calculated enthalpy values, characteristic of an endothermic process were found. Characterization of solids (PXRD, FTIR, UV-vis, TGA/DTA, adsorption isotherm BET analysis, SEM and Zetametry) before and after adsorption showed that adsorption proceeds in two steps. First, adsorption occurs at the LDH surface, followed by intercalation via anion exchange. -- Graphical Abstract: Structural and thermodynamical insight of adsorption/Intercalation of OII in Mg{sub R}Al LDH Display Omitted Highlights: {yields} The nitrate containing hydrotalcite-like compounds (Mg{sub R}AlNO{sub 3} LDH) were prepared by the coprecipitation method. {yields} Adsorption of anionic orange dye(OII) is studied on LDHs at different temperatures. {yields} The adsorption process is well described by the Langmuir isotherm model. {yields} Mg{sub 2}AlNO{sub 3} displays the highest adsorption capacity with 3.611 mmol of OII per gram of Mg{sub 2}AlNO{sub 3} at 40 {sup o}C. {yields} Adsorption process does not occur on the surface of the LDH only but an intercalation process is also occurring concomitantly according to the thermodynamical values.

  11. [Fluoride adsorption form drinking water by granular lanthanum alginate].

    PubMed

    Huo, Ya-Kun; Ding, Wen-Ming; Huang, Xia

    2010-11-01

    Granular lanthanum alginate was prepared by dripping solved sodium alginate into lanthanum chloride solution. After washed and dried, sorbent with 1-1.5 mm diameter, 25% (mass fraction) La content was made and applied for fluoride removal from drinking test. Adsorption performance such as adsorption rate, adsorption isotherm, pH and disturbing ions effects were tested in batch adsorption. The changes of adsorbent surface and the solution composition before and after adsorption were also studied. Results showed that the adsorption rate was fast, fluoride concentration trend to stable after 2h reaction, and the adsorption rate fit for pseudo second order equation. The adsorption was significantly affected by pH and some disturbing ions, optimum pH = 4, phosphate and carbonate reduced adsorption. Adsorption isotherm fitted Langmuir equation well; the max adsorption capacity was 197.2 mg x g(-1). SEM photographs of sorbent before and after adsorption showed significantly different surface morphology; EDX composition analysis of sorbent surface and solution concentration changes before and after adsorption showed that ion exchange take placed between solution F- and sorbent surface Cl- and OH-.

  12. Defect-Mediated Lithium Adsorption and Diffusion on Monolayer Molybdenum Disulfide

    PubMed Central

    Sun, Xiaoli; Wang, Zhiguo; Fu, Y. Q.

    2015-01-01

    Monolayer Molybdenum Disulfide (MoS2) is a promising anode material for lithium ion batteries because of its high capacities. In this work, first principle calculations based on spin density functional theory were performed to investigate adsorption and diffusion of lithium on monolayer MoS2 with defects, such as single- and few-atom vacancies, antisite, and grain boundary. The values of adsorption energies on the monolayer MoS2 with the defects were increased compared to those on the pristine MoS2. The presence of defects causes that the Li is strongly bound to the monolayer MoS2 with adsorption energies in the range between 2.81 and 3.80 eV. The donation of Li 2s electron to the defects causes an enhancement of adsorption of Li on the monolayer MoS2. At the same time, the presence of defects does not apparently affect the diffusion of Li, and the energy barriers are in the range of 0.25–0.42 eV. The presence of the defects can enhance the energy storage capacity, suggesting that the monolayer MoS2 with defects is a suitable anode material for the Li-ion batteries. PMID:26692345

  13. The adsorption of a hydrogen atom on the two types of boron sheets surface

    NASA Astrophysics Data System (ADS)

    Boroznina, E. V.; Borkhoeva, N. N.; Boroznin, S. V.

    2015-01-01

    The possible connection between the atom of hydrogen and the surface of twodimensional boron sheets have been investigated. The calculations were carried out within the model of molecular cluster with the use of quantum chemical MNDO scheme. Two types of BS were studied: triangular BS (TBS) and α-sheet of boron atoms (αBS). The hydrogen atoms attacking BS have been simulated by a step-by-step approach for all atom locations. The surface patterns of potential energy for these processes were built. The analysis of curves showed that the active atom of hydrogen is adsorbed on the surface of BS. The adsorption distances (Rad) and the adsorption energy (Ead) were calculated. We have proved that αBS has a greater sorption capacity than hydrogen TBS.

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

    PubMed

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

    2013-10-01

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

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

    PubMed

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

    2013-10-01

    Due to the increase in energy cost by constantly high oil prices and the obligation to reduce greenhouse effect gases, landfill gas is frequently used as an alternative energy source for producing heat and electricity. Most of landfill gas utility facilities, however, are experiencing problems controlling siloxanes from landfill gas as their catalytic oxidizers are becoming fouled by silicon dioxide dust. To evaluate adsorption characteristics of siloxanes, an adsorption equilibrium test was conducted and parameters in the Freundlich and Langmuir isotherms were analyzed. Coconut activated carbon (CA1), coal activated carbon (CA2), impregnated activated carbon (CA3), silicagel (NCA1), and activated alumina (NCA2) were used for the adsorption of the mixed siloxane which contained hexamethyldisiloxane (L2), octamethylcyclotetrasiloxane (D4), and decamethylcyclopentasiloxane (D5). L2 had higher removal efficiency in noncarbon adsorbents compared to carbon adsorbents. The application of Langmuir and Freundlich adsorption isotherm demonstrated that coconut based CA1 and CA3 provided higher adsorption capacity on L2. And CA2 and NCA1 provided higher adsorption capacity on D4 and D5. Based on the experimental results, L2, D4, and D5 were converted by adsorption and desorption in noncarbon adsorbents. Adsorption affinity of siloxane is considered to be affect by the pore size distribution of the adsorbents and by the molecular size of each siloxane. PMID:23684695

  16. Cell wall reactivity of acidophilic and alkaliphilic bacteria determined by potentiometric titrations and Cd adsorption experiments.

    PubMed

    Kenney, Janice P L; Fein, Jeremy B

    2011-05-15

    In this study, we used potentiometric titrations and Cd adsorption experiments to determine the binding capacities of two acidophilic (A. cryptum and A. acidophilum) and two alkaliphilic (B. pseudofirmus and B. circulans) bacterial species in order to determine if any consistent trends could be observed relating bacterial growth environment to proton and Cd binding properties and to compare those binding behaviors to those of neutrophilic bacteria. All of the bacterial species studied exhibited significant proton buffering over the pH range in this study, with the alkaliphiles exhibiting significantly higher acidity constants than the acidophiles as well as the neutrophilic bacterial consortia. The calculated average site concentrations for each of the bacteria in this study are within 2σ experimental error of each other, with the exception of A. cryptum, which has a significantly higher Site 2 concentration than the other species. Despite differing acidity constants between the acidophiles and alkaliphiles, all bacteria except A. cryptum exhibited remarkably similar Cd adsorption behavior to each other, and the observed extent of adsorption was also similar to that predicted from a generalized model derived using neutrophilic bacterial consortia. This study demonstrates that bacteria that grow under extreme conditions exhibit similar proton and metal adsorption behavior to that of previously studied neutrophilic species and that a single set of proton and metal binding constants can be used to model the behavior of bacterial adsorption under a wide range of environmental conditions.

  17. Adsorption studies of etherdiamine onto modified sugarcane bagasses in aqueous solution.

    PubMed

    Gusmão, Karla Aparecida Guimarães; Gurgel, Leandro Vinícius Alves; Melo, Tânia Márcia Sacramento; Carvalho, Cornélio de Freitas; Gil, Laurent Frédéric

    2014-01-15

    In this study sugarcane bagasse was modified with succinic anhydride and EDTA dianhydride to obtain SCB 2 and EB adsorbents, respectively. These adsorbents were used to remove etherdiamine, which is used for iron ore flotation from single aqueous solutions. The removal and recovery of etherdiamine is important for environmental and economic reasons due to its toxicity and high cost. The results demonstrated that adsorption of etherdiamine by SCB 2 and EB was better fitted by a pseudo-second-order kinetic model than pseudo-first-order and Elovich models. Adsorption isotherms were better fitted by the Langmuir model rather than the Freundlich, Sips, and Temkin models. The maximum adsorption capacities (Qmax) of SCB 2 and EB for etherdiamine adsorption were found to be 869.6 and 1203.5 mg/g, respectively. The calculated ΔG° values for adsorption of etherdiamine on SCB 2 (-22.70 kJ/mol) and EB (-19.10 kJ/mol) suggested that chemisorption is the main mechanism by which etherdiamine is removed from the aqueous solution for both adsorbents. The high Qmax values showed that SCB 2 and EB are potential adsorbents for recovering the etherdiamine and treating effluents produced from iron ore flotation.

  18. In vitro study on fluoxetine adsorption onto charcoal using potentiometry.

    PubMed

    Atta-Politou, J; Skopelitis, I; Apatsidis, I; Koupparis, M

    2001-01-01

    This in vitro investigation was performed to study the adsorption rate constant as well as the adsorption characteristics of fluoxetine (F) to activated charcoal and its commercial formulation Carbomix powder in simulated gastric (pH 1.2) fluid environment. Ion-selective electrode (ISE) potentiometry, based on the selective, direct and continuous monitoring of F with an F-ISE constructed in our laboratory was used. The method used in the kinetic experiments consists of the rapid addition of a slurry containing the charcoal into the drug solution under stirring and continuous recording of the F-ISE potential until the establishment of equilibrium. The free ionized drug concentration at appropriate time intervals was calculated from the recorded adsorption curve and the apparent adsorption rate constant was estimated assuming pseudo first order kinetics. Within run R.S.D. of the estimates ranged from 0.24 to 11.5%, while between run R.S.D. (n=3-4) ranged from 0.90 to 13.8%. A linear relationship was found between the apparent adsorption rate constants and the amount of charcoal used with slopes (+/-S.D.) for activated charcoal and Carbomix equal to 1.14(+/-0.21) and 0.146(+/-0.009) s(-1)g(-1), respectively. Successive additions of microvolumes of F solution were made into a charcoal slurry with measurement of the F-ISE potential at equilibrium. The maximum adsorption capacity values (+/-S.D.) of activated charcoal and Carbomix were 254.8+/-1.8 and 405+/-41 mg/g, respectively while the affinity constant values (+/-S.D.) were 45.6+/-2.2 and 55.5+/-2.9 l/g, respectively. The adsorption of F to charcoals was rapid and for amounts of charcoal 10 times greater than the amount of the drug, 95% of F was adsorbed within the first 5 min. Relative to the toxic and lethal doses in cases of F intoxications, both types of charcoals tested adsorbed effectively F at gastric pH. Carbomix can be considered as appropriate charcoal formulation for medical treatment in cases of F

  19. Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74.

    PubMed

    Suksaengrat, Pitphichaya; Amornkitbamrung, Vittaya; Srepusharawoot, Pornjuk; Ahuja, Rajeev

    2016-03-16

    The Ti-binding energy and hydrogen adsorption energy of a Ti-decorated Mg-based metal-organic framework-74 (Mg-MOF-74) were evaluated by using first-principles calculations. Our results revealed that only three Ti adsorption sites were found to be stable. The adsorption site near the metal oxide unit is the most stable. To investigate the hydrogen-adsorption properties of Ti-functionalized Mg-MOF-74, the hydrogen-binding energy was determined. For the most stable Ti adsorption site, we found that the hydrogen adsorption energy ranged from 0.26 to 0.48 eV H2 (-1) . This is within the desirable range for practical hydrogen-storage applications. Moreover, the hydrogen capacity was determined by using ab initio molecular dynamics simulations. Our results revealed that the hydrogen uptake by Ti-decorated Mg-MOF-74 at temperatures of 77, 150, and 298 K and ambient pressure were 1.81, 1.74, and 1.29 H2  wt %, respectively. PMID:26717417

  20. New insight into the biological treatment by activated sludge: the role of adsorption process.

    PubMed

    Zhang, Xiaochun; Li, Xinrun; Zhang, Qingrui; Peng, Qiuming; Zhang, Wen; Gao, Faming

    2014-02-01

    The objective of this study was to evaluate the effect of adsorption on the biological treatment process of wastewater. In the absence of substrate in the water, activated sludge developed well in the first hour, indicating that the growth of microorganism was not directly related to substrate concentration and the dissolved organic matter in the water assays were performed, no organic matter was detected out, revealing that there was no desorption in the activated sludge adsorption process. Activated sludge batch growth experiments in the presence of different adsorption capacities indicated that specific growth rate increased as specific adsorption capacity increased. The experiment on the relationship of adsorption capacity and substrate concentration or sludge concentration was also carried out. Specific adsorption capacity increased as sludge load increased, presenting linear correlation. The experiment results showed that adsorption should be taken into account in the study of the biological treatment process of wastewater.

  1. 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.

  2. Equilibrium, kinetic and thermodynamic studies on the adsorption of phenol onto graphene

    SciTech Connect

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

    2012-08-15

    Graphical abstract: The effect of temperature on phenol adsorbed by graphene shows that the equilibrium adsorption capacity of phenol increases with the increase in temperature from 285 to 333 K. Increasing adsorption capacities with temperature indicates that the adsorption of phenol is controlled by an endothermic reaction. Highlights: ► The graphene has high phenol adsorption capacity. ► The graphene has a high specific surface area of 305 m{sup 2}/g. ► The adsorption capacity is high at acidic pH range. ► The graphene has rapid phenol adsorption rate. ► Phenol adsorption is a spontaneous and endothermic process. -- Abstract: Graphene, a new member of carbon family, has been prepared, characterized and used as adsorbent to remove phenol from aqueous solution. The effect parameters including pH, dosage, contact time, and temperature on the adsorption properties of phenol onto graphene were investigated. The results showed that the maximum adsorption capacity can reach 28.26 mg/g at the conditions of initial phenol concentration of 50 mg/L, pH 6.3 and 285 K. Adsorption data were well described by both Freundlich and Langmuir models. The kinetic study illustrated that the adsorption of phenol onto graphene fit the pseudo second-order model. The thermodynamic parameters indicated that the adsorption of phenol onto graphene was endothermic and spontaneous.

  3. Mechanism of highly efficient adsorption of 2-chlorophenol onto ultrasonic graphene materials: Comparison and equilibrium.

    PubMed

    Soltani, Tayyebeh; Lee, Byeong-Kyu

    2016-11-01

    The deficiencies of the recently reported improved Hummers method for the synthesis of graphene oxide (GO), such as high reaction temperature (60°C) and long reaction time (10h), were successfully solved using a low-intensity ultrasonic bath for 30min at 40°C. Furthermore, compared to its conventional synthesis counterpart, a facile and fast, one-step ultrasonic method that excluded hydrazine hydrate was developed to synthesize reduced GO (rGO) from graphite (10min, 50°C) in the presence of hydrazine hydrate (rGO-C, 12h, 90°C). The adsorption characteristics of 2-chlorophenol (2-CP) from an aqueous solution were investigated using rGOs and GOs prepared by ultrasonic (rGO-Us/GO-Us) and conventional (rGO-C/GO-C) methods. Whereas 2-CP was completely removed with rGO-Us after 50min, only 40% of 2-CP was eliminated with rGO-C. The maximum adsorption capacity of 2-CP calculated by the Langmuir model onto rGO-Us (208.67mg/g) was much higher than that onto GO-Us (134.49mg/g). In addition, the ultrasonic graphene adsorption capacities were much higher than the corresponding values of rGO-C (49.9mg/g) and GO-C (32.06mg/g). The enhanced adsorption for rGO-Us and GO-Us is attributed to their greater surface areas, excellent oxygenated groups for GO-Us and superior π-electron-rich matrix for rGO-Us, compared to other adsorbents. The adsorption of 2-CP on the rGO materials increased with increasing solution pH to a maximum around its pKa (pKa=8.85), while the adsorption for the GO materials increased with decreasing solution pH. The adsorption mechanism proceeded via hydrogen bonding in neutral and acidic media, but via π-π electron donor-accepter (EDA) interactions between 2-CP and graphene materials in basic medium. The FTIR spectrum of GO-Us after adsorption indicates that the position and intensity of many peaks of GO-Us were affected due to the adsorption of different 2-CP groups at different pHs.

  4. Mechanism of highly efficient adsorption of 2-chlorophenol onto ultrasonic graphene materials: Comparison and equilibrium.

    PubMed

    Soltani, Tayyebeh; Lee, Byeong-Kyu

    2016-11-01

    The deficiencies of the recently reported improved Hummers method for the synthesis of graphene oxide (GO), such as high reaction temperature (60°C) and long reaction time (10h), were successfully solved using a low-intensity ultrasonic bath for 30min at 40°C. Furthermore, compared to its conventional synthesis counterpart, a facile and fast, one-step ultrasonic method that excluded hydrazine hydrate was developed to synthesize reduced GO (rGO) from graphite (10min, 50°C) in the presence of hydrazine hydrate (rGO-C, 12h, 90°C). The adsorption characteristics of 2-chlorophenol (2-CP) from an aqueous solution were investigated using rGOs and GOs prepared by ultrasonic (rGO-Us/GO-Us) and conventional (rGO-C/GO-C) methods. Whereas 2-CP was completely removed with rGO-Us after 50min, only 40% of 2-CP was eliminated with rGO-C. The maximum adsorption capacity of 2-CP calculated by the Langmuir model onto rGO-Us (208.67mg/g) was much higher than that onto GO-Us (134.49mg/g). In addition, the ultrasonic graphene adsorption capacities were much higher than the corresponding values of rGO-C (49.9mg/g) and GO-C (32.06mg/g). The enhanced adsorption for rGO-Us and GO-Us is attributed to their greater surface areas, excellent oxygenated groups for GO-Us and superior π-electron-rich matrix for rGO-Us, compared to other adsorbents. The adsorption of 2-CP on the rGO materials increased with increasing solution pH to a maximum around its pKa (pKa=8.85), while the adsorption for the GO materials increased with decreasing solution pH. The adsorption mechanism proceeded via hydrogen bonding in neutral and acidic media, but via π-π electron donor-accepter (EDA) interactions between 2-CP and graphene materials in basic medium. The FTIR spectrum of GO-Us after adsorption indicates that the position and intensity of many peaks of GO-Us were affected due to the adsorption of different 2-CP groups at different pHs. PMID:27474817

  5. Adsorption of catechol from aqueous solution by aminated hypercrosslinked polymers.

    PubMed

    Sun, Yue; Li, Xiao-Tao; Xu, Chao; Chen, Jin-Long; Li, Ai-Min; Zhang, Quan-Xing

    2005-01-01

    Adsorption of catechol from aqueous solution with the hypercrosslinked polymeric adsorbent NDA-100 and its derivatives AH-1, AH-2 and AH-3 aminated by dimethylamine, the commercial resin Amberlite XAD-4 and weakly basic anion exchanger resin D301 was compared. It was found that the aminated hypercrosslinked resins had the highest adsorption capacities among the tested polymers. The empirical Freundlich equation was successfully employed to describe the adsorption process. Specific surface area and micropore structure of the adsorbent, in company with tertiary amino groups on matrix affected the adsorption performance towards catechol. In addition, thermodynamic study was carried out to interpret the adsorption mechanism. Kinetic study testified that the tertiary amino groups on the polymer matrix could decrease the adsorption rate and increase the adsorption apparent activation energy.

  6. Adsorption kinetics of methyl violet onto perlite.

    PubMed

    Doğan, Mehmet; Alkan, Mahir

    2003-01-01

    This study examines adsorption kinetics and activation parameters of methyl violet on perlite. The effect of process parameters like contact time, concentration of dye, temperature and pH on the extent of methyl violet adsorption from solution has been investigated. Results of the kinetic studies show that the adsorption reaction is first order with respect to dye solution concentration with activation energy of 13.2 kJ mol(-1). This low activation energy value indicates that the adsorption reaction is diffusion controlled. The activation parameters using Arrhenius and Eyring equations have been calculated. Adsorption increases with increase of variables such as contact time, initial dye concentration, temperature and pH.

  7. Adsorption coefficients for TNT on soil and clay minerals

    NASA Astrophysics Data System (ADS)

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

    2007-04-01

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

  8. Multicarboxylic hyperbranched polyglycerol modified SBA-15 for the adsorption of cationic dyes and copper ions from aqueous media

    NASA Astrophysics Data System (ADS)

    Chen, Zhengji; Zhou, Li; Zhang, Faai; Yu, Chuanbai; Wei, Zhibo

    2012-04-01

    The aim of the present work was to investigate the potential of multicarboxylic hyperbranched polyglycerol (HPG) modified mesoporous SBA-15 (SBA/HPG-COOH) as adsorbent for the removal of cationic dyes or/and heavy metal ions from aqueous media. The SBA/HPG-COOH adsorbents can be facilely synthesized through two steps: in situ anionic ring-opening polymerization of glycidol and further modification of hydroxyl groups by succinic anhydride. The resulting SBA/HPG-COOH was characterized by means of FTIR, TGA, XRD, SEM and nitrogen adsorption-desorption isotherms. The results demonstrate that the SBA/HPG-COOH was successfully synthesized and the density of carboxylic groups on the SBA/HPG-COOH is calculated to be as high as 1.5 mmol/g, posing a powerful base for adsorbing cationic adsorbates. Four kinds of dyes and copper ions were chosen as representatives to investigate the adsorption ability of SBA/HPG-COOH. The SBA/HPG-COOH adsorbent showed quick adsorption rate, high adsorption capacity (e.g., its saturated adsorption capacity for methylene blue (MB) can reach 0.50 mmol/g, while for unmodified SBA-15 is lower than 0.05 mmol/g), and high selectivity for cationic adsorbates. The fitness of Langmuir adsorption model and pseudo second-order kinetics on describing the adsorption isotherm and kinetics of SBA/HPG-COOH for MB dye was examined, respectively. It is believed that this robust SBA/HPG-COOH adsorbent will find important application in removal of cationic adsorbates from aqueous solution.

  9. Synthesis and utilization of a novel carbon nanotubes supported nanocables for the adsorption of dyes from aqueous solutions

    SciTech Connect

    Liu, Wei; Jiang, Xinyu; Chen, Xiaoqing

    2015-09-15

    Using multiwalled carbon nanotubes(MWCNTs) as mechanical support and glucose as carbon resource, a hydrothermal carbonization route was designed for the synthesis of MWCNTs@carbon nanocables with tunable diameter and length. MWCNTs are firstly used as templates for the formation of carbon-rich composite nanocables, and the diameter of the nanocables could be tailored through adjusting the hydrothermal time or the ratio of MWCNTs and glucose. Owing to abundant superficial oxygen-containing functional groups, porous surface and remarkable reactivity, the as-synthesized nanocables are capable of efficiently adsorbing cationic dye methylene blue (MB) and crystal violet (CV). Furthermore, the optimum adsorption conditions, kinetics, adsorption isotherms and adsorption thermodynamics of dyes were studied systematically. Additionally, the maximum adsorption capacities calculated from data analysis (298.5 mg/g for MB and 228.3 mg/g for CV) are significant higher than those of raw MWCNTs and some other adsorbents reported previously, which provides strong evidence for using MWCNTs@carbon nanocables as adsorbent to remove dyes from aqueous solutions. - Graphical abstract: MWCNTs@carbon nanocables has been successfully fabricated by a hydrothermal carbonization method. The as-synthesized novel samples were used as adsorbents and exhibited high adsorption capacity on MB and CV. - Highlights: • A simple, cost-effective and “green” method for the synthesis of the material. • The diameter and length of the material are relatively easy to control. • The surface has large oxygen-containing groups and preferable chemical reactivity. • Compared with raw MWCNTs and some other adsorbents, the adsorption capacity is much high.

  10. Defluoridation of drinking water using adsorption processes.

    PubMed

    Loganathan, Paripurnanda; Vigneswaran, Saravanamuthu; Kandasamy, Jaya; Naidu, Ravi

    2013-03-15

    Excessive intake of fluoride (F), mainly through drinking water, is a serious health hazard affecting humans worldwide. There are several methods used for the defluoridation of drinking water, of which adsorption processes are generally considered attractive because of their effectiveness, convenience, ease of operation, simplicity of design, and for economic and environmental reasons. In this paper, we present a comprehensive and a critical literature review on various adsorbents used for defluoridation, their relative effectiveness, mechanisms and thermodynamics of adsorption, and suggestions are made on choice of adsorbents for various circumstances. Effects of pH, temperature, kinetics and co-existing anions on F adsorption are also reviewed. Because the adsorption is very weak in extremely low or high pHs, depending on the adsorbent, acids or alkalis are used to desorb F and regenerate the adsorbents. However, adsorption capacity generally decreases with repeated use of the regenerated adsorbent. Future research needs to explore highly efficient, low cost adsorbents that can be easily regenerated for reuse over several cycles of operations without significant loss of adsorptive capacity and which have good hydraulic conductivity to prevent filter clogging during the fixed-bed treatment process.

  11. EFFECT OF GAC CHARACTERISTICS ON ADSORPTION OF ORGANIC POLLUTANTS

    EPA Science Inventory

    The impact of the characteristics of granular activated carbon (GAC) on adsorption capacity and on the potential for polymerization of phenolic compounds on the surface of GAC in the presence of molecular oxygen is evaluated in this study. Adsorption isotherm data were collected...

  12. Study of Adsorption of Copper Species onto Multiwall Carbon Nanotubes

    EPA Science Inventory

    Functionalized CNTs have improved adsorptive capacities over pristine CNTs. These can be used for sensors, membranes, filters and matrix composite enhancements made possible because of their nano-size.

  13. Adsorption air cleaning from ozone.

    PubMed

    Baltrenas, Pranas; Paliulis, Dainius; Vasarevicius, Saulius; Simaitis, Ramutis

    2003-01-01

    Not much has been written about air cleaning from ozone. The aim of this paper was to demonstrate the possibility of adsorption air cleaning from ozone. The second aim was to investigate the dependence of the efficiency of ozone removal from the air on the height of the adsorber layer and on concentrations of ozone, and to obtain empirical formulas for calculating the efficiency of ozone treatment. Equipment for air cleaning from ozone and nitrogen and sulphur dioxides is suggested.

  14. Mono-layer BC2 a high capacity anode material for Li-ion batteries

    NASA Astrophysics Data System (ADS)

    Hardikar, Rahul; Samanta, Atanu; Han, Sang Soo; Lee, Kwang-Ryeol; Singh, Abhishek

    2015-04-01

    Mono-layer of graphene with high surface area compared to the bulk graphite phase, shows less Li uptake. The Li activity or kinetics can be modified via defects and/or substitutional doping. Boron and Nitrogen are the best known dopants for carbonaceous anode materials. In particular, boron doped graphene shows higher capacity and better Li adsorption compared to Nitrogen doped graphene. Here, using first principles density functional theory calculations, we study the spectrum of boron carbide (BCx) mono-layer phases in order to estimate the maximum gravimetric capacity that can be achieved by substitutional doping in graphene. Our results show that uniformly boron doped BC2 phase shows a high capacity of? 1400 mAh/g, much higher than previously reported capacity of BC3. Supported by Korea Institute of Science and Technology.

  15. Adsorption analysis of ammonia in an aqueous solution

    SciTech Connect

    Arman, B.; Panchal, C.B.

    1993-08-01

    An analysis is carried out to determine the effects of the diffusional resistance on the rate of the adsorption of ammonia in an aqueous solution. A performance prediction model is developed to calculate the local rate of heat and mass transfer, including physical and thermodynamic property calculations of the mixture. An algorithm is developed for calculating the interfacial conditions. The local heat- and mass-transfer calculation is then incorporated into the performance prediction method for adsorption for a given geometry.

  16. Cd(II) removal from aqueous solution by adsorption on α-ketoglutaric acid-modified magnetic chitosan

    NASA Astrophysics Data System (ADS)

    Yang, Guide; Tang, Lin; Lei, Xiaoxia; Zeng, Guangming; Cai, Ye; Wei, Xue; Zhou, Yaoyu; Li, Sisi; Fang, Yan; Zhang, Yi

    2014-02-01

    The present study developed an α-ketoglutaric acid-modified magnetic chitosan (α-KA-Fe3O4/CS) for highly efficient adsorption of Cd(II) from aqueous solution. Several techniques, including transmission electron microscopy (TEM), Fourier transform infrared (FTIR) and vibrating sample magnetometer (VSM), were applied to characterize the adsorbent. Batch tests were conducted to investigate the Cd(II) adsorption performance of α-KA-Fe3O4/CS. The maximum adsorption efficiency of Cd(II) appeared at pH 6.0 with the value of 93%. The adsorption amount was large and even reached 201.2 mg/g with the initial Cd(II) concentration of 1000 mg/L. The adsorption equilibrium was reached within 30 min and commendably described by pseudo-second-order model, and Langmuir model fitted the adsorption isotherm better. Furthermore, thermodynamic parameters, free energy (ΔG), enthalpy (ΔH) and entropy (ΔS) of Cd(II) adsorption were also calculated and showed that the overall adsorption process was endothermic and spontaneous in nature because of positive ΔH values and negative ΔG values, respectively. Moreover, the Cd(II)-loaded α-KA-Fe3O4/CS could be regenerated by 0.02 mol/L NaOH solution, and the cadmium removal capacity could still be kept around 89% in the sixth cycle. All the results indicated that α-KA-Fe3O4/CS was a promising adsorbent in environment pollution cleanup.

  17. 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.

  18. Protein adsorption to multi-component glasses

    NASA Astrophysics Data System (ADS)

    Hall, Matthew Micah

    2003-07-01

    The adsorption of human serum albumin (HSA) to sodium silicate, soda lime silicate (SLS), and sodium aluminosilicate (SAS) glass microspheres was investigated using sodiumdodecylsulfate-polyacrylamide gel electrophoresis (SDS-PAGE) in conjunction with a colloidal silver stain for visualization. The 30 Na2O·70 SiO2 composition could not be evaluated due to an apparent chemical interference that occurred during silver staining. This inhibitory effect was attributed to the extensive corrosion that occurred during the protein elution and caused an elevation in the pH of the solution. The remaining glass compositions were sufficiently durable for further study. The HSA adsorption capacity of SLS glass microspheres containing 70 and 80 mol% SiO2 increased as CaO was substituted for Na2O. An abrupt decrease in the HSA adsorption capacity was observed for SLS glasses containing 60 mol% SiO2. A similar trend was observed for the SAS glass microspheres, although the SAS glasses adsorbed less HSA than the SLS glasses containing equivalent molar percentages of SiO2. The initial increase in HSA adsorption capacity for SLS and SAS glasses containing 70 and 80 MOM SiO2 was attributed to the introduction of positive charges into the glass surfaces via Ca2+ and Al3+ cations. The decrease in HSA adsorption capacity for SLS and SAS glasses containing 60 mol% SiO2 may be due to an enhanced affinity between the glasses and HSA, resulting in a "flattened" conformation that limits the total accessible area for adsorption.

  19. Specific cooling capacity of liquid nitrogen

    NASA Technical Reports Server (NTRS)

    Kilgore, R. A.; Adcock, J. B.

    1977-01-01

    The assumed cooling process and the method used to calculate the specific cooling capacity of liquid nitrogen are described, and the simple equation fitted to the calculated specific cooling capacity data, together with the graphical form calculated values of the specific cooling capacity of nitrogen for stagnation temperatures from saturation to 350 K and stagnation pressures from 1 to 10 atmospheres, are given.

  20. Probing the Adsorption Behavior of 4,5-Diazafluoren-9-one and Its Schiff Base Derivatives on SIlver and Gold Nanosurfaces Using Raman Spectroscopy, Density Functional Theory and Potential Energy Distribution Calculations

    NASA Astrophysics Data System (ADS)

    McCoy, Rhonda Patrice

    from the center ring was shortened because of metal-ligand coordination. These observations are correlated to the shifts in Raman frequencies; a decrease in bond length resulted in a shift to a higher vibrational energy. The surface-enhanced Raman spectrum of DAFO was obtained on silver colloids and gold nanorods. The resulting SER spectra were compared to their corresponding normal Raman spectra, there were changes in relative band intensities and there were bands shifted because of adsorption; these observations were used to probe orientation. Orientation is determined by applying surface selections rules developed by both Creighton and Moskovits. The rules indicate, when the vibrational modes assigned to out-of-plane modes are observed as enhanced in the SER spectrum, the ligand is considered parallel relative to the metal surface, and when the vibrational modes assigned to in-plane modes are observed as enhanced, the ligand is not parallel relative to the metal surface. The relative surface enhancement factors were calculated by normalizing the spectra and then by taking the ratio of ISERS/INR. Based on the enhancement factors, the bands assigned to in-plane modes exhibited the highest enhancement factors on the Au and Ag SER spectra. This observation suggests that DAFO is not parallel to the metal nano-surfaces. In the Ag SERS spectrum the bands with the highest enhancement factors were assigned to quadrant ring stretching and cyclopentone bending. Analysis of the carbonyl stretching frequency on the Ag spectrum revealed the frequency shifted to a lower vibrational energy. This shift has been ascribed to the carbonyl bond losing double bond character, which permits the interaction between the metal and the carbonyl oxygen. It was proposed the DAFO ligand is sandwiched between the silver hydrosol. The TER spectrum of DAFO was obtained; analysis of the spectrum revealed similarities to the Ag SERS spectrum. The carbonyl stretching frequency was lowered, the bands

  1. Amino-functionalized mesoporous MCM-41 silica as an efficient adsorbent for water treatment: batch and fixed-bed column adsorption of the nitrate anion

    NASA Astrophysics Data System (ADS)

    Ebrahimi-Gatkash, Mehdi; Younesi, Habibollah; Shahbazi, Afsaneh; Heidari, Ava

    2015-11-01

    In the present study, amino-functionalized Mobil Composite Material No. 41 (MCM-41) was used as an adsorbent to remove nitrate anions from aqueous solutions. Mono-, di- and tri-amino functioned silicas (N-MCM-41, NN-MCM-41 and NNN-MCM-41) were prepared by post-synthesis grafting method. The samples were characterized by means of X-ray powder diffraction, FTIR spectroscopy, thermogravimetric analysis, scanning electron microscopy and nitrogen adsorption-desorption. The effects of pH, initial concentration of anions, and adsorbent loading were examined in batch adsorption system. Results of adsorption experiments showed that the adsorption capacity increased with increasing adsorbent loading and initial anion concentration. It was found that the Langmuir mathematical model indicated better fit to the experimental data than the Freundlich. According to the constants of the Langmuir equation, the maximum adsorption capacity for nitrate anion by N-MCM-41, NN-MCM-41 and NNN-MCM-41 was found to be 31.68, 38.58 and 36.81 mg/g, respectively. The adsorption kinetics were investigated with pseudo-first-order and pseudo-second-order model. Adsorption followed the pseudo-second-order rate kinetics. The coefficients of determination for pseudo-second-order kinetic model are >0.99. For continuous adsorption experiments, NNN-MCM-41 adsorbent was used for the removal of nitrate anion from solutions. Breakthrough curves were investigated at different bed heights, flow rates and initial nitrate anion concentrations. The Thomas and Yan models were utilized to calculate the kinetic parameters and to predict the breakthrough curves of different bed height. Results from this study illustrated the potential utility of these adsorbents for nitrate removal from water solution.

  2. Centrifugal Adsorption Cartridge System

    NASA Technical Reports Server (NTRS)

    Gonda, Steve R.; Tsao, Yow-Min D.; Lee, Wenshan

    2004-01-01

    The centrifugal adsorption cartridge system (CACS) is an apparatus that recovers one or more bioproduct(s) from a dilute aqueous solution or suspension flowing from a bioreactor. The CACS can be used both on Earth in unit gravity and in space in low gravity. The CACS can be connected downstream from the bioreactor; alternatively, it can be connected into a flow loop that includes the bioreactor so that the liquid can be recycled. A centrifugal adsorption cartridge in the CACS (see figure) includes two concentric cylinders with a spiral ramp between them. The volume between the inner and outer cylinders, and between the turns of the spiral ramp is packed with an adsorbent material. The inner cylinder is a sieve tube covered with a gas-permeable, hydrophobic membrane. During operation, the liquid effluent from the bioreactor is introduced at one end of the spiral ramp, which then constrains the liquid to flow along the spiral path through the adsorbent material. The spiral ramp also makes the flow more nearly uniform than it would otherwise be, and it minimizes any channeling other than that of the spiral flow itself. The adsorbent material is formulated to selectively capture the bioproduct(s) of interest. The bioproduct(s) can then be stored in bound form in the cartridge or else eluted from the cartridge. The centrifugal effect of the spiral flow is utilized to remove gas bubbles from the liquid. The centrifugal effect forces the bubbles radially inward, toward and through the membrane of the inner cylinder. The gas-permeable, hydrophobic membrane allows the bubbles to enter the inner cylinder while keeping the liquid out. The bubbles that thus enter the cylinder are vented to the atmosphere. The spacing between the ramps determines rate of flow along the spiral, and thereby affects the air-bubble-removal efficiency. The spacing between the ramps also determines the length of the fluid path through the cartridge adsorbent, and thus affects the bioproduct

  3. Heavy metal adsorption changes of EAF steel slag after phosphorus adsorption.

    PubMed

    Song, Guanling; Cao, Lijing; Chen, Xiao; Hou, Wenhua; Wang, Qunhui

    2012-01-01

    A kind of electric arc furnace (EAF) steel slag was phosphated, and its isothermal and dynamic adsorptions of copper, cadmium, and lead ions were measured to determine if heavy metal adsorption changes after phosphorus adsorption. The surface area increased greatly after the slag was phosphated. Isothermal adsorption experiments showed that the theoretical Q(max) of the EAF steel slag on Cu(2+), Cd(2+), and Pb(2+) improved 59, 50, and 89% respectively after it was phosphated. Dynamic adsorption results showed that the greatest adsorption capacities of unit volume of Cu(2+), Cd(2+), and Pb(2+) were 2.2, 1.8, and 1.8 times that of the column packed with original EAF steel slag when the column was packed with phosphate EAF steel slag at the same heavy metal ion concentration. The breakthrough time, the exhaustion time and elution efficiency of the column also increased when the column was packed with phosphated EAF steel slag compared with that packed with original EAF steel slag. Phosphorus adsorption could further improve the heavy metal ion adsorption of the EAF steel slag.

  4. Industrial water treatment, by adsorption, using organized mesoporous materials

    NASA Astrophysics Data System (ADS)

    Koubaissy, Bachar; Toufaily, Joumana; Kafrouny, Lina; Joly, Guy; Magnoux, Patrick; Hamieh, Tayssir

    In this work, pure silica SBA-15 was synthesized by a sol-gel method and in-situ functionalized by a series of organosilane. These mesoporous materials are used to absorb polluants from wastewater. We studied the influence of functional groups on adsorption of phenol drifts. The carboxylic acid groups and substituted chlorine on phenol have been studied. There is a sharp increase of adsorption (more than double compared to phenol) which is very encouraging. Furthermore we note that the percentage of grafted ligands also plays an important role in adsorption. Finally, the adsorption capacity also depends on the nature and percentage of ligands present.

  5. Removal of carbonyl sulfide using activated carbon adsorption.

    PubMed

    Sattler, Melanie L; Rosenberk, Ranjith Samuel

    2006-02-01

    Wastewater treatment plant odors are caused by compounds such as hydrogen sulfide (H2S), methyl mercaptans, and carbonyl sulfide (COS). One of the most efficient odor control processes is activated carbon adsorption; however, very few studies have been conducted on COS adsorption. COS is not only an odor causing compound but is also listed in the Clean Air Act as a hazardous air pollutant. Objectives of this study were to determine the following: (1) the adsorption capacity of 3 different carbons for COS removal; (2) the impact of relative humidity (RH) on COS adsorption; (3) the extent of competitive adsorption of COS in the presence of H2S; and (4) whether ammonia injection would increase COS adsorption capacity. Vapor phase react (VPR; reactivated), BPL (bituminous coal-based), and Centaur (physically modified to enhance H2S adsorption) carbons manufactured by Calgon Carbon Corp. were tested in three laboratory-scale columns, 6 in. in depth and 1 in. in diameter. Inlet COS concentrations varied from 35 to 49 ppmv (86-120 mg/m3). RHs of 17%, 30%, 50%, and 90% were tested. For competitive adsorption studies, H2S was tested at 60 ppmv, with COS at 30 ppmv. COS, RH, H2S, and ammonia concentrations were measured using an International Sensor Technology Model IQ-350 solid state sensor, Cole-Parmer humidity stick, Interscan Corp. 1000 series portable analyzer, and Drager Accuro ammonia sensor, respectively. It was found that the adsorption capacity of Centaur carbon for COS was higher than the other two carbons, regardless of RH. As humidity increased, the percentage of decrease in adsorption capacity of Centaur carbon, however, was greater than the other two carbons. The carbon adsorption capacity for COS decreased in proportion to the percentage of H2S in the gas stream. More adsorption sites appear to be available to H2S, a smaller molecule. Ammonia, which has been found to increase H2S adsorption capacity, did not increase the capacity for COS.

  6. Utilization of activated carbon produced from fruit juice industry solid waste for the adsorption of Yellow 18 from aqueous solutions.

    PubMed

    Angin, Dilek

    2014-09-01

    The use of activated carbon obtained from sour cherry (Prunus cerasus L.) stones for the removal of a basic textile dye, which is Yellow 18, from aqueous solutions at different contact times, pH values and solution temperatures was investigated. The surface area and micropore volume of chemically modified activated carbon were 1704 m(2) g(-1) and 0.984 cm(3) g(-1), respectively. The experimental data indicated that the adsorption isotherms were well described by the Langmuir equilibrium isotherm equation and the calculated adsorption capacity was 75.76 mg g(-1) at 318 K. The adsorption kinetic of Yellow 18 obeys the pseudo-second-order kinetic model. The thermodynamic parameters were calculated to estimate the nature of adsorption. The activation energy of the system was calculated as 0.71-2.36 kJ/mol. According to these results, prepared activated carbon could be used as a low-cost adsorbent to compare with the commercial activated carbon for the removal of Yellow 18 from wastewater. PMID:24656549

  7. Assessing the Adsorption Properties of Shales

    NASA Astrophysics Data System (ADS)

    Pini, R.

    2014-12-01

    Fine-grained rocks, such as shales, contain a significant amount of nanopores that can significantly contribute to their storage capacity through the mechanism of adsorption. The current ability to extract natural gas that is adsorbed in the rock's matrix is limited and current technology focuses primarily on the free gas in the fractures, thus leading to very low recovery efficiencies. Shales constitute also a great portion of so-called caprocks above potential CO2 sequestration sites; hereby, the adsorption process may limit the CO2 mobility within the cap-rock, thus minimizing leakage phenomena. Whether it is a reservoir or a caprock, understanding and quantifying the mechanisms of adsorption in these natural materials is key to improve the engineering design of subsurface operations. Results will be presented from a laboratory study that combines conventional techniques for the measurement of adsorption isotherms with novel methods that allows for the imaging of adsorption using x-rays. Various nanoporous materials are considered, thus including rocks, such as shales and coals, pure clay minerals and engineered adsorbents with well-defined nanopore structures, such as zeolites. Supercritical CO2 adsorption isotherms have been measured with a Rubotherm Magnetic Suspension balance by covering the pressure range 0.1-20~MPa. A medical x-ray CT scanner has been used to identify three-dimensional patterns of the adsorption properties of a packed-bed of adsorbent, thus enabling to assess the spatial variability of the adsorption isotherm. The data are analyzed by using thermodynamically rigorous measures of adsorption and a graphical method is applied for their interpretation. The density of the adsorbed phase is estimated and compared to data reported in the literature; the latter is key to disclose gas-reserves and/or potential storage capacity estimates. When evaluated against classic adsorbent materials, the adsorption mechanism in shales is further complicated by

  8. Adsorption and excess fission xenon

    NASA Technical Reports Server (NTRS)

    Podosek, F. A.; Bernatowicz, T. J.; Kramer, F. E.

    1982-01-01

    The adsorption of Xe and Kr on lunar soil 10084 was measured by a method that employs only very low fractions of monolayer coverage. Results are presented as parameters for calculation of the Henry constant for adsorption as a function of temperature. The adsorption potentials are about 3 kcal/mole for Kr and 5 kcal/mole for Xe; heating the sample in vacuum increased the Xe potential to nearly 7 kcal/mole. Henry constants at the characteristic lunar temperature are about 0.3 cu cm STP/g-atm. These data were applied to consider whether adsorption is important in producing the excess fission Xe effect characteristic of highland breccias. Sorption equilibrium with a transient lunar atmosphere vented fission Xe produces concentrations seven orders of magnitude lower than observed concentrations. Higher concentrations result because of the resistance of the regolith to upward diffusion of Xe. A diffusion coefficient of 0.26 sq cm/sec is estimated for this process.

  9. Simultaneous determination of cation exchange capacity and surface area of acid activated bentonite powders by methylene blue sorption

    NASA Astrophysics Data System (ADS)

    Yener, Nilgün; Biçer, Cengiz; Önal, Müşerref; Sarıkaya, Yüksel

    2012-01-01

    To distinguish the ion exchanged and physically adsorbed methylene blue cations (MB+) on ionic surfaces, acid activated bentonite samples were used as porous adsorbents. A natural calcium bentonite (CaB) sample from Enez/Edirne, Turkey, was acid activated at 90 °C for 16 h with various HCl/CaB ratios. The irreversible exchange and physical adsorption of MB+ cations on the ionic solids have simultaneously occurred. The ion exchanged (mex) and physically adsorbed (mad) MB+ contents were obtained as the values of sorption capacity at c = 0 and the increase to a plateaus of adsorption isotherms, respectively. The mad value was taken to be monolayer adsorption capacity. Cation exchange capacity (CEC) and specific surface area (SMB) for each sample were calculated from the mex and mad values, respectively. Also, the BET specific surface areas (SBET) and pore size distribution were determined from low temperature nitrogen adsorption/desorption data. A linear correlation between the SMB and SBET values was found.

  10. 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.

  11. Enterovirus 71 adsorption on metal ion-composite chitosan beads.

    PubMed

    Lin, Ya-Ching; Lin, Shu-Ting; Chen, Cheng-Yi; Wu, Sheng-Chi

    2012-01-01

    In this study, we developed composite chitosan beads combining various metal ions, including Ni(2+), Cu(2+), Zn(2+), and Fe(2+), for direct adsorption of enterovirus 71 (EV71). The metal-ion species had significant effects on the adsorption capacity of beads. Among these metal ion-composite chitosan beads, Ni(2+)-chitosan beads exhibited the best adsorption capacity of EV71. Using a concentration of 0.01-M Ni(2+) was found to best provide for bead formation and EV71 adsorption. The adsorption of EV71 for Ni(2+)-chitosan beads at neutral or alkaline pH was favored. Under a competitive condition with albumin proteins, Ni(2+)-chitosan beads exhibited significant capacity of EV71 adsorption in culture media. The adsorption of EV71 on the Ni(2+)-chitosan beads was attributed to the strong binding between Ni(2+) ions chelated to the surface amino acid of EV71 capsids and Ni(2+) ions chelated on the chitosan materials. Moreover, the adsorbed EV71 retained its antigenicity and infectivity after desorption. The Ni(2+)-chitosan beads exhibit a promising application to EV71 adsorption and removal.

  12. 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.

  13. Use of statistical design of experiments to evaluate the sorption capacity of 7-amine-4-azaheptylsilica and 10-amine- 4-azadecylsilica for Cu(II), Pb(II), and Fe(III) adsorption.

    PubMed

    Passos, Camila G; Ribaski, Fernanda S; Simon, Nathália M; dos Santos, Araci A; Vaghetti, Júlio C P; Benvenutti, Edilson V; Lima, Eder Cláudio

    2006-10-15

    7-Amine-4-azaheptylsilica (AAH Si) and 10-amine-4-azadecylsilica (AAD Si) were prepared and used for removal of Cu(II), Pb(II), and Fe(III) from aqueous solutions. Full 2(3) factorial designs with two pseudo-central points were carried out in order to achieve the best conditions of the batch adsorption procedure for metallic ion uptake by the adsorbents. To continue the optimizations, central composite surface design was also employed. These two independent statistical designs of experiments lead to the following conditions: m=30.0 mg of adsorbent; pH 6.0 for Cu(II) and Pb(II), pH 4.0 for Fe(III); t of contact 180 min to guarantee equilibration at higher adsorbate concentration. After optimization of the conditions, isotherms of the metallic ions adsorbed on the AAH Si and AAD Si adsorbents were obtained, which were fitted to nonlinear Langmuir and Freundlich isotherm models.

  14. Adsorption behavior of perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA) on boehmite.

    PubMed

    Wang, Fei; Liu, Chengshuai; Shih, Kaimin

    2012-11-01

    Understanding the interaction of perfluorochemicals, persistent pollutants with known human health effects, with mineral compounds in surface water and groundwater environments is essential to determining their fate and transport. Kinetic experiments showed that adsorption equilibrium can be achieved within 48 h and the boehmite (AlOOH) surface is receptive to perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA) adsorption. The adsorption isotherms estimated the maximum adsorption capacities of PFOS and PFOA on boehmite as 0.877 μg m(-2) and 0.633 μg m(-2), respectively. Compared to the adsorption capacity on γ-alumina, the abundant hydroxyl groups on boehmite surfaces resulted in the 2-3 times higher adsorption of PFOS and PFOA. Increasing solution pH led to a moderate decrease in PFOS and PFOA adsorption, owing to an increase in ligand exchange reactions and the decrease of electrostatic interactions. The presence of NaCl and CaCl(2) in solution demonstrated negative effects for PFOS and PFOA adsorption on boehmite surfaces, with potential mechanisms being electrical double layer compression, competitive adsorption of chloride, and the Ca(2+) bridging effect between perfluorochemicals. PMID:22897837

  15. 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

  16. Sulfonate-grafted porous polymer networks for preferential CO2 adsorption at low pressure.

    PubMed

    Lu, Weigang; Yuan, Daqiang; Sculley, Julian; Zhao, Dan; Krishna, Rajamani; Zhou, Hong-Cai

    2011-11-16

    A porous polymer network (PPN) grafted with sulfonic acid (PPN-6-SO(3)H) and its lithium salt (PPN-6-SO(3)Li) exhibit significant increases in isosteric heats of CO(2) adsorption and CO(2)-uptake capacities. IAST calculations using single-component-isotherm data and a 15/85 CO(2)/N(2) ratio at 295 K and 1 bar revealed that the sulfonate-grafted PPN-6 networks show exceptionally high adsorption selectivity for CO(2) over N(2) (155 and 414 for PPN-6-SO(3)H and PPN-6-SO(3)Li, respectively). Since these PPNs also possess ultrahigh physicochemical stability, practical applications in postcombustion capture of CO(2) lie well within the realm of possibility.

  17. Adsorption of reovirus by minerals and soils.

    PubMed Central

    Moore, R S; Taylor, D H; Reddy, M M; Sturman, L S

    1982-01-01

    Adsorption of [35S]methionine-labeled reovirus by 30 dry soils, minerals, and finely ground rocks suspended in synthetic freshwater at pH 7 was investigated to determine the conditions necessary for optimum virus removal during land application of wastewaters. All of the minerals and soils studied were excellent adsorbents of reovirus, with greater than 99% of the virus adsorbed after 1 h at 4 degrees C. Thereafter, virus remaining in suspension was significantly inactivated, and within 24 h a three to five log10 reduction in titer occurred. The presence of divalent cations, i.e., Ca2+ and Mg2+, in synthetic freshwater enhanced removal, whereas soluble organic matter decreased the amount of virus adsorbed in secondary effluent. The amount of virus adsorbed by these substrates was inversely correlated with the amount of organic matter, capacity to adsorb cationic polyelectrolyte, and electrophoretic mobility. Adsorption increased with increasing available surface area, as suspended infectivity was reduced further by the more finely divided substrates. However, the organic content of the soils reduced the level of infectious virus adsorbed below that expected from surface area measurements alone. The inverse correlation between virus adsorption and substrate capacity for cationic polyelectrolyte indicates that the adsorption of infectious reovirus particles is predominately a charged colloidal particle-charged surface interaction. Thus, adsorption of polyelectrolyte may be useful in predicting the fate of viruses during land application of sewage effluents and sludges. PMID:7149717

  18. Adsorptive separation of isobutene and isobutane on Cu3(BTC)2.

    PubMed

    Hartmann, Martin; Kunz, Sebastian; Himsl, Dieter; Tangermann, Oliver; Ernst, Stefan; Wagener, Alex

    2008-08-19

    The metal organic framework material Cu3(BTC)2 (BTC = 1,3,5-benzenetricarboxylate) has been synthesized using different routes: under solvothermal conditions in an autoclave, under atmospheric pressure and reflux, and by electrochemical reaction. Although the compounds display similar structural properties as evident from the powder X-ray diffraction (XRD) patterns, they differ largely in specific surface area and total pore volume. Thermogravimetric and chemical analysis support the assumption that pore blocking due to trimesic acid and/or methyltributylammoniummethylsulfate (MTBS) which has been captured in the pore system during reaction is a major problem for the electrochemically synthesized samples. Isobutane and isobutene adsorption has been studied for all samples at different temperatures in order to check the potential of Cu3(BTC)2 for the separation of small hydrocarbons. While the isobutene adsorption isotherms are of type I according to the IUPAC classification, the shape of the isobutane isotherm is markedly different and closer to type V. Adsorption experiments at different temperatures show that a somewhat higher amount of isobutene is adsorbed as compared to isobutane. Nevertheless, the differential enthalpies of adsorption are only different by about 5 kJ/mol, indicating that a strong interaction between the copper centers and isobutene does not drive the observed differences in adsorption capacity. The calculated breakthrough curves of isobutene and isobutane reveal that a low pressure separation is preferred due to the peculiar shape of the isobutane adsorption isotherms. This has been confirmed by preliminary breakthrough experiments using an equimolar mixture of isobutane and isobutene. PMID:18611044

  19. Adsorption of organic molecules at the mercury-solution interface: effect of anion specific adsorption on double layer properties. [Benzyl alcohol

    SciTech Connect

    Buckfelder, J.J. III

    1980-08-01

    Adsorption of iso-pentanol, pentanoic acid, and benzyl alcohol at the mercury-solution interface was studied in HC1O/sub 4/, H/sub 2/SO/sub 4/, NaNO/sub 3/, and NaF electrolytes. The Frumkin isotherm equation Ba = (theta/(1-theta))exp(2..cap alpha..theta) together with the implied charge vs. surface excess relation: q = (1-theta)q/sub w/ + thetaQ were used to analyze the experimental data. Linear charge vs surface excess plots were obtained for the aliphatic compounds over the entire potential region studied; for benzyl alcohol, plots were linear only at anodic potentials. The slopes of these lines agreed with those predicted by the above equation, with Q = C/sub org/(V-V/sub n/), for cathodic potentials. At potentials anodic to the electrocapillary maximum, deviations between experimental and theoretical slopes appeared. In the model proposed, the double layer consists of two parts. The layer closest to the surface is restricted to water molecules and specifically adsorbed ions. The second layer contains organic molecules exclusively; any charge necessary to balance the surface charge is considered to be in a monolayer adjacent to the organic layer. From the slope of the charge vs surface excess plots, it is possible to calculate the charge on the covered portion of the surface and then calculate the amount of specific adsorption. The relative amounts of specific adsorption are in agreement with known strengths of adsorption of the anions of the electrolyte. Capacity curves were also calculated and were in good agreement with experimental curves.

  20. 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

  1. [Adsorption kinetics of reactive dyes on activated carbon fiber].

    PubMed

    Li, Ying; Yue, Qin-Yan; Gao, Bao-Yu; Yang, Jing; Zheng, Yan

    2007-11-01

    The adsorption capability of activated carbon fiber (ACF) to four reactive dyes (reactive brilliant red K-2BP, reactive turquoise blue KN-G, reactive golden yellow K-3RP, reactive black KN-B) in aqueous solution was studied, and adsorption mechanism was focused on from kinetics point of view. The results show that the equilibrium adsorbing capacity (q(e)) of each dye increases with the addition of initial concentration or temperature. On the same condition, the order of q(e) is: reactive brilliant red > reactive golden yellow > reactive black > reactive turquoise blue. The adsorption processes follow a pseudo second-order kinetic rate equation, and the steric structure, size and polarity of dyes are important influence factors to initial adsorption rate. The adsorption activation energy of each dye is low (16.42, 3.56, 5.21, 26.38 kJ x mol(-1) respectively), which indicates that it belongs to physics adsorption.

  2. Tetraethylenepentamine embedded zeolite A for carbon dioxide adsorption.

    PubMed

    Kim, Young-Ki; Mo, Yong-Hwan; Lee, Jun; You, Hyo-Sang; Yi, Chang-Keun; Park, Young Cheol; Park, Sang-Eon

    2013-04-01

    Tetraethylenepentamine (TEPA) embedded zeolite A crystals were synthesized by using TEPA and the preformed zeolite A precursor under the microwave irradiation. The presence of TEPA in zeolite A crystal was confirmed by TG analysis and FTIR, Raman spectra. The CO2 adsorptive behavior of TEPA embedded zeolite A samples was investigated by CO2 isotherms measured at 25 degrees C comparing with zeolite A. The optimum CO2 sorption capacity was found in the case of 7.5% TEPA embedded zeolite A, which showed 3.75 mmol g(-1) where as the zeolite A showed less CO2 adsorption capacity of 2.88 mmol g(-1). The adsorption capacity of TEPA embedded Zeolite A was sustained up to 90% during 4 cycles of temperature swing adsorption (TSA) from 40 degrees C to 140 degrees C, indicating that the TEPA embedded Zeolite A was found to be useful as one of the application to solid amine adsorbent for CO2.

  3. MOLECULAR OXYGEN AND THE ADSORPTION OF PHENOLS - EFFECT OF FUNCTIONAL GROUPS

    EPA Science Inventory

    This study reveals that the presence of molecular oxygen (oxic conditions) has a significant impact on the exhibited adsorptive capacity of granular activated carbon (GAC) for several phenolic compounds. The increase in the GAC adsorptive capacity under oxic conditions results f...

  4. Tungsten oxide--fly ash oxide composites in adsorption and photocatalysis.

    PubMed

    Visa, Maria; Bogatu, Cristina; Duta, Anca

    2015-05-30

    A novel composite based on tungsten oxide and fly ash was hydrothermally synthetized to be used as substrate in the advanced treatment of wastewaters with complex load resulted from the textile industry. The proposed treatment consists of one single step process combining photocatalysis and adsorption. The composite's crystalline structure was investigated by X-ray diffraction and FTIR, while atomic force microscopy (AFM) and scanning electron microscopy (SEM) were used to analyze the morphology. The adsorption capacity and photocatalytic properties of the material were tested on mono- and multi-pollutants systems containing two dyes (Bemacid Blau - BB and Bemacid Rot - BR) and one heavy metal ion-Cu(2+), and the optimized process conditions were identified. The results indicate better removal efficiencies using the novel composite material in the combined adsorption and photocatalysis, as compared to the separated processes. Dyes removal was significantly enhanced in the photocatalytic process by adding hydrogen peroxide and the mechanism was presented and discussed. The pseudo second order kinetics model best fitted the experimental data, both in the adsorption and in the combined processes. The kinetic parameters were calculated and correlated with the properties of the composite substrate.

  5. Mass transfer within electrostatic precipitators: trace gas adsorption by sorbent-covered plate electrodes

    SciTech Connect

    Herek L. Clack

    2006-06-15

    Varying degrees of mercury (Hg) capture have been reported within the electrostatic precipitators (ESPs) of coal-fired electric utility boilers. There has been some speculation that the adsorption takes place on the particulate-covered plate electrodes. This convective mass transfer analysis of laminar and turbulent channel flows provides the maximum potential for Hg adsorption by the plate electrodes within an ESP under those conditions. Mass transfer calculations, neglecting electro hydrodynamic (EHD) effects, reveal 65% removal of elemental Hg for a laminar flow within a 15-m-long channel of 0.2-m spacing and 42% removal for turbulent flow within a similar configuration. Both configurations represent specific collection areas (SCAs) that are significantly larger than conventional ESPs in use. Results reflecting more representative SCA values generally returned removal efficiencies of {lt}20%. EHD effects, although potentially substantial at low Reynolds numbers, diminish rapidly with increasing Reynolds number and become negligible at typical ESP operating conditions. The present results indicate maximum Hg removal efficiencies for ESPs that are much less than those observed in practice for comparable ESP operating conditions. Considering Hg adsorption kinetics and finite sorbent capacity in addition to the present mass transfer analyses would yield even lower adsorption efficiencies than the present results. In a subsequent paper, the author addresses the mass transfer potential presented by the charged, suspended particulates during their collection within an ESP and the role they potentially play in Hg capture within ESPs. 28 refs., 4 figs.

  6. Adsorptive removal of patulin from apple juice using Ca-alginate-activated carbon beads.

    PubMed

    Yue, Tianli; Guo, Caixia; Yuan, Yahong; Wang, Zhouli; Luo, Ying; Wang, Ling

    2013-10-01

    This study aimed to investigate the adsorption of patulin from apple juice by Ca-alginate-activated carbon (Ca-alginate-AC) beads. The capacity of patulin was determined by high-performance liquid chromatography. The results showed that Ca-alginate-AC beads have significant ability to reduce patulin from contaminated apple juice. Furthermore, the adsorption process did not affect the quality of apple juice. The effects of contact time, initial patulin concentration, adsorbent dose, and temperature were assessed. The removal percentage of patulin increased with contact time, adsorbent dose, and temperature. A reduction was also noted to bind patulin at increased levels of contamination. The equilibrium data were fitted to Langmuir, Freundlich, and Temkin isotherm models and the isotherm constants were calculated at different temperatures. The adsorption equilibrium was best described by the Freundlich isotherm (R(2) > 0.990). The pseudo 1st-order model was found to describe the kinetic data satisfactorily. Thermodynamic parameters such as standard Gibbs free energy (ΔG◦◦), standard enthalpy (ΔH◦), and standard entropy (ΔS◦) were evaluated. The results showed that the adsorption was spontaneous and endothermic nature.

  7. Design and cost estimate for the SRL integrated hot off gas facility using selective adsorption

    SciTech Connect

    Pence, D T; Kirstein, B E

    1981-07-01

    Based on the results of an engineering-scale demonstration program, a design and cost estimate were performed for a 25-m/sup 3//h (15-ft/sup 3//min) capacity pilot plant demonstration system using selective adsorption technology for installation at the Integrated Hot Off Gas Facility at the Savannah River Plant. The design includes provisions for the destruction of NO/sub x/ and the concentration and removal of radioisotopes of ruthenium, iodine-129, tritiated water vapor, carbon-14 contaminated carbon dioxide, and krypton-85. The nobel gases are separated by the use of selective adsorption on mordenite-type zeolites. The theory of noble gas adsorption on zeolites is essentially the same as that for the adsorption of noble gases on activated charcoals. Considerable detail is provided regarding the application of the theory to adsorbent bed designs and operation. The design is based on a comprehensive material balance and appropriate heat transfer calculations. Details are provided on techniques and procedures used for heating, cooling, and desorbing the adsorbent columns. Analyses are also given regarding component and arrangement selection and includes discussions on alternative arrangements. The estimated equipment costs for the described treatment system is about $1,400,000. The cost estimate includes a detailed equipment list of all the major component items in the design. Related technical issues and estimated system performance are also discussed.

  8. Adsorption of Methylene Blue from Aqueous Solutions by Polyvinyl Alcohol/Graphene Oxide Composites.

    PubMed

    Yang, Xiaoxia; Li, Yanhui; Du, Qiuju; Wang, Xiaohui; Hu, Song; Chen, Long; Wang, Zonghua; Xia, Yanzhi; Xia, Linhua

    2016-02-01

    As a new member of the carbon family, graphene oxide (GO) has shown excellent adsorption ability to micro-pollutants in aqueous solutions. However, its tiny size makes it difficult to be removed from aqueous solutions using the conventional separation methods, which limits its practical application in the environmental protection. In this study, polyvinyl alcohol (PVA) was used as carrier immobilizing GO, and novel PVA/GO composites were prepared. The morphology and physicochemical properties of the composites were characterized by SEM, FTIR and TGA analysis. The adsorption properties of methylene blue (MB) onto the composites were studied through investigating the experimental parameters such as solution pH, adsorbent dosage, contact time and temperature. The isotherm data were analyzed using the Langmuir, Freundlich and Dubinin-Radushkevich models. The calculated maximum adsorption capacity reached 476.2 mg/g at 50% GO content. The pseudo-first-order kinetic, pseudo-second-order kinetic and intra-particle diffusion models were used to explore the adsorption kinetics. The results showed that the dynamic data were fitted to the pseudo-second-order kinetic model. PMID:27433669

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

    SciTech Connect

    Wang, Xuchen; Lee, C. )

    1990-10-01

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

  10. Adsorption of Th4+, U6+, Cd2+, and Ni2+ from aqueous solution by a novel modified polyacrylonitrile composite nanofiber adsorbent prepared by electrospinning

    NASA Astrophysics Data System (ADS)

    Dastbaz, Abolfazl.; Keshtkar, Ali Reza.

    2014-02-01

    In this study, SiO2 nanoparticles were modified by 3-aminopropyltriethoxysilane (APTES) and then applied to prepare a novel polyacrylonitrile (PAN) composite nanofiber adsorbent by the electrospinning method. In addition, the adsorbent was characterized by SEM, BET, and FTIR analyses. Then the effects of pH, SiO2 and APTES content, adsorbent dosage, contact time and temperature were investigated. Moreover, adsorption experiments were carried out with initial concentrations in the range of 30-500 mg L-1 and the adsorbent affinity for metal ions was in order of Th4+ > U6+ > Cd2+ > Ni2+. Furthermore, it was observed that the optimum pH for adsorption was different for each metal. Some isotherm and kinetic models were applied to analyze the experimental data, among which the Langmuir and pseudo-second order models were better than the others. The regeneration study showed that the adsorbent could be used for industrial processes repeatedly without any significant reduction in its adsorption capacity. Based on the Langmuir model, the maximum adsorption capacity of Th4+, U6+, Cd2+, and Ni2+ at 45 °C was 249.4, 193.1, 69.5 and 138.7 mg g-1, respectively. Besides, the calculated thermodynamic parameters showed an endothermic as well as chemical nature through the adsorption process.

  11. Microemulsion synthesis of hydroxyapatite nanomaterials and their adsorption behaviors for Cr3+ ions

    NASA Astrophysics Data System (ADS)

    Gao, Y. L.; Wang, X. S.; Cui, H. H.; Mu, M. M.; Huang, F. Z.

    2016-05-01

    Hydroxyapatite (HAP) nanoparticles with different morphologies, such as nanorods, nanospheres, and their mixtures were successfully synthesized by microemulsion method with soluble additive. Their adsorption capacity for Cr3+ ion was investigated. Most of the Cr3+ were absorbed by HAP within 60 min. The adsorption capacity of the HAP nanospheres was the best, and the maximum Cr3+ removal ratio was 96.4%, revealing that the metal ions adsorption by HAP is dependent on the morphology of its particles.

  12. 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.

  13. Adsorption of herbicides using activated carbons

    SciTech Connect

    Derbyshire, F.; Jagtoyan, M.; Lafferty, C.; Kimber, G.

    1996-10-01

    This work describes development of a series of novel activated carbon materials and their testing for possible water treatment applications by studying the adsorption of sodium pentachlorphenolate, PCP (a common herbicide/wood preservative). Although the application of activated carbons is an established technology for the treatment of public water supplies, there is a growing need for materials with higher selectivity and adsorptive capacities as well as high abrasion resistance. The materials that will be discussed include extruded wood-derived carbons with novel pore size distributions and high hardness, as well as activated carbon fiber composites. Comparisons will be made with commercial granular water treatment carbons.

  14. Knudsen heat capacity

    SciTech Connect

    Babac, Gulru; Reese, Jason M.

    2014-05-15

    We present a “Knudsen heat capacity” as a more appropriate and useful fluid property in micro/nanoscale gas systems than the constant pressure heat capacity. At these scales, different fluid processes come to the fore that are not normally observed at the macroscale. For thermodynamic analyses that include these Knudsen processes, using the Knudsen heat capacity can be more effective and physical. We calculate this heat capacity theoretically for non-ideal monatomic and diatomic gases, in particular, helium, nitrogen, and hydrogen. The quantum modification for para and ortho hydrogen is also considered. We numerically model the Knudsen heat capacity using molecular dynamics simulations for the considered gases, and compare these results with the theoretical ones.

  15. Effect of aging process on adsorption of diethyl phthalate in soils amended with bamboo biochar.

    PubMed

    Zhang, Xiaokai; Sarmah, Ajit K; Bolan, Nanthi S; He, Lizhi; Lin, Xiaoming; Che, Lei; Tang, Caixian; Wang, Hailong

    2016-01-01

    Biochar is a carbonaceous sorbent and can be used as a potential material to reduce the bioavailability of organic pollutants in contaminated soils. In the present study, the adsorption and desorption of diethyl phthalate (DEP) onto soils amended with bamboo biochar was investigated with a special focus on the effect of biochar application rates and aging conditions on the adsorption capacity of the soils. Biochar amendment significantly enhanced the soil adsorption of DEP that increased with increasing application rates of biochar. However, the adsorption capacity decreased by two aging processes (alternating wet and dry, and constantly moist). In the soil with low organic carbon (OC) content, the addition of 0.5% biochar (without aging) increased the adsorption by nearly 98 times compared to the control, and exhibited the highest adsorption capacity among all the treatments. In the soil with high OC content, the adsorption capacity in the treatment of 0.5% biochar without aging was 3.5 and 3 times greater than those of the treatments of biochar aged by alternating wet and dry, and constantly moist, respectively. Moreover, constantly moist resulted in a greater adsorption capacity than alternating wet and dry treatments regardless of biochar addition. This study revealed that biochar application enhanced soil sorption of DEP, however, the enhancement of the adsorption capacity was dependent on the soil organic carbon levels, and aging processes of biochar.

  16. Comparison of activation media and pyrolysis temperature for activated carbons development by pyrolysis of potato peels for effective adsorption of endocrine disruptor bisphenol-A.

    PubMed

    Arampatzidou, Anastasia C; Deliyanni, Eleni A

    2016-03-15

    Activated carbon prepared from potato peels, a solid waste by product has been studied for the adsorption of an endocrine disruptor, Bisphenol-A, from aqueous solutions. The potato peels biomass was activated with H3PO4, KOH and ZnCl2 in order the effect of the activation agent to be evaluated. The activated biomass was carbonized at 400, 600 and/or 800 °C in order the effect of carbonization temperature on the texture, surface chemistry and adsorption properties to be found. The activated carbons prepared were characterized by nitrogen adsorption, Scanning Electron Microscope, thermal analysis and Fourier Transform Infrared Spectroscopy. Equilibrium adsorption data followed both Langmuir and Freundlich isotherms. Adsorption followed second order rate kinetics. The adsorption capacity calculated from the Langmuir isotherm was found 454.62 mg g(-1) at an initial pH 3 at 25 °C for the phosphoric acid activated carbon carbonized at 400 °C that proved to be the best adsorbent.

  17. Comparison of activation media and pyrolysis temperature for activated carbons development by pyrolysis of potato peels for effective adsorption of endocrine disruptor bisphenol-A.

    PubMed

    Arampatzidou, Anastasia C; Deliyanni, Eleni A

    2016-03-15

    Activated carbon prepared from potato peels, a solid waste by product has been studied for the adsorption of an endocrine disruptor, Bisphenol-A, from aqueous solutions. The potato peels biomass was activated with H3PO4, KOH and ZnCl2 in order the effect of the activation agent to be evaluated. The activated biomass was carbonized at 400, 600 and/or 800 °C in order the effect of carbonization temperature on the texture, surface chemistry and adsorption properties to be found. The activated carbons prepared were characterized by nitrogen adsorption, Scanning Electron Microscope, thermal analysis and Fourier Transform Infrared Spectroscopy. Equilibrium adsorption data followed both Langmuir and Freundlich isotherms. Adsorption followed second order rate kinetics. The adsorption capacity calculated from the Langmuir isotherm was found 454.62 mg g(-1) at an initial pH 3 at 25 °C for the phosphoric acid activated carbon carbonized at 400 °C that proved to be the best adsorbent. PMID:26707777

  18. Continuous fixed bed adsorption of Cu(II) by halloysite nanotube-alginate hybrid beads: an experimental and modelling study.

    PubMed

    Wang, Yanyan; Zhang, Xiang; Wang, Qiuru; Zhang, Bing; Liu, Jindun

    2014-01-01

    We used natural resources of halloysite nanotubes and alginate to prepare a novel porous adsorption material of organic-inorganic hybrid beads. The adsorption behaviour of Cu(II) onto the hybrid beads was examined by a continuous fixed bed column adsorption experiment. Meanwhile, the factors affecting the adsorption capacity such as bed height, influent concentration and flow rate were investigated. The adsorption capacity (Q0) reached 74.13 mg/g when the initial inlet concentration was 100 mg/L with a bed height of 12 cm and flow rate of 3 ml/min. The Thomas model and bed-depth service time fitted well with the experimental data. In the regeneration experiment, the hybrid beads retained high adsorption capacity after three adsorption-desorption cycles. Over the whole study, the new hybrid beads showed excellent adsorption and regeneration properties as well as favourable stability. PMID:25051464

  19. Adsorption Refrigeration System

    SciTech Connect

    Wang, Kai; Vineyard, Edward Allan

    2011-01-01

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

  20. Adsorptive Removal and Adsorption Kinetics of Fluoroquinolone by Nano-Hydroxyapatite.

    PubMed

    Chen, Yajun; Lan, Tao; Duan, Lunchao; Wang, Fenghe; Zhao, Bin; Zhang, Shengtian; Wei, Wei

    2015-01-01

    Various kinds of antibiotics, especially fluoroquinolone antibiotics (FQs) have been widely used for the therapy of infectious diseases in human and livestock. For their poorly absorbed by living organisms, large-scale misuse or abuse of FQs will foster drug resistance among pathogenic bacteria, as well as a variety of environmental problems when they were released in the environment. In this work, the adsorption properties of two FQs, namely norfloxacin (NOR) and ciprofloxacin (CIP), by nano-hydroxyapatite (n-HAP) were studied by batch adsorption experiments. The adsorption curves of FQs by n-HAP were simulated by Langmuir and Freundlich isotherms. The results shown that NOR and CIP can be adsorbed effectively by the adsorbent of n-HAP, and the adsorption capacity of FQs increase with increasing dosage of n-HAP. The optimum dosage of n-HAP for FQs removal was 20 g · L(-1), in which the removal efficiencies is 51.6% and 47.3%, and an adsorption equilibrium time is 20 min. The maximum removal efficiency occurred when pH is 6 for both FQs. The adsorption isotherm of FQs fits well for both Langmuir and Freundlich equations. The adsorption of both FQs by n-HAP follows second-order kinetics. PMID:26698573

  1. Adsorptive Removal and Adsorption Kinetics of Fluoroquinolone by Nano-Hydroxyapatite

    PubMed Central

    Chen, Yajun; Lan, Tao; Duan, Lunchao; Wang, Fenghe; Zhao, Bin; Zhang, Shengtian; Wei, Wei

    2015-01-01

    Various kinds of antibiotics, especially fluoroquinolone antibiotics (FQs) have been widely used for the therapy of infectious diseases in human and livestock. For their poorly absorbed by living organisms, large-scale misuse or abuse of FQs will foster drug resistance among pathogenic bacteria, as well as a variety of environmental problems when they were released in the environment. In this work, the adsorption properties of two FQs, namely norfloxacin (NOR) and ciprofloxacin (CIP), by nano-hydroxyapatite (n-HAP) were studied by batch adsorption experiments. The adsorption curves of FQs by n-HAP were simulated by Langmuir and Freundlich isotherms. The results shown that NOR and CIP can be adsorbed effectively by the adsorbent of n-HAP, and the adsorption capacity of FQs increase with increasing dosage of n-HAP. The optimum dosage of n-HAP for FQs removal was 20 g·L-1, in which the removal efficiencies is 51.6% and 47.3%, and an adsorption equilibrium time is 20 min. The maximum removal efficiency occurred when pH is 6 for both FQs. The adsorption isotherm of FQs fits well for both Langmuir and Freundlich equations. The adsorption of both FQs by n-HAP follows second-order kinetics. PMID:26698573

  2. EVALUATING CAPACITIES OF GAC PRELOADED WITH NATURAL WATER

    EPA Science Inventory

    Adsorption studies are conducted to determine how preloading a natural groundwater onto GAC affects the adsorption of cis-1,2-dichloroexthene in small-scale and pilot-scale columns. Capacities are determined from batch-isotherm tests, microcolumns, and pilot columns, which are p...

  3. [Synthesis of core/shell structured magnetic carbon nanoparticles and its adsorption ability to chlortetracycline in aquatic environment].

    PubMed

    Wang, Yi-Xuan; Zhang, Di; Niu, Hong-Yun; Meng, Zhao-Fu; Cai, Ya-Qi

    2012-04-01

    Magnetic carbon nanoparticles with core/shell structure (Fe3C/Fe@C) and large surface areas were synthesized via hydrothermal method followed with heat treatment under N2 atmosphere. The adsorbent has strongly magnetic cores and graphitized carbon shell. The removal efficiency of chlortetracycline (CTC) from aquatic environment by Fe3C/Fe@C was investigated. The results showed that Fe3C/Fe@C exhibited ultrahigh adsorption ability to CTC. The adsorption behavior of CTC on FeC/Fe@C fitted the pseudo-second-order kinetic model, and the adsorption equilibrium was achieved within 24 h. The adsorption ability of CTC increased with solution pH at pH 3.5-7.5, but decreased with further increase of pH (pH 7.5-8.5). CTC adsorption decreased with solution temperature and increased with ionic strength. As the concentration of coexisting humic acid in solution ranged in 10-50 mg x L(-1), the adsorption ability of CTC on Fe3C/Fe@C was only decreased by 10%-20%. Under the optimal conditions (pH = 7.5, T = 293 K), the maximum adsorption capacity of CTC on Fe3C/Fe@C calculated by Langmuir was 909 mg x g(-1), which was significantly higher than those obtained on sediment or minerals. More importantly, Fe3C/Fe@C adsorbed with CTC can be collected from water sample under a magnetic field rapidly for special disposal, which avoids secondary pollution of water. These results indicate that Fe3C/Fe@C is a potentially efficient, green adsorbent for removal of tetracycline antibiotics from aquatic environment.

  4. Impact of salinity and dispersed oil on adsorption of dissolved aromatic hydrocarbons by activated carbon and organoclay.

    PubMed

    Younker, Jessica M; Walsh, Margaret E

    2015-12-15

    Adsorption capacity of phenol and naphthalene by powdered activated carbon (PAC), a commercial organoclay (OC) and a lab synthesized organoclay (BTMA) was studied using batch adsorption experiments under variable feed water quality conditions including single- and multi- solute conditions, fresh water, saline water and oily-and-saline water. Increasing salinity levels was found to reduce adsorption capacity of OC, likely due to destabilization, aggregation and subsequent removal of organoclay from the water column, but did not negatively impact adsorption capacity of PAC or BTMA. Increased dispersed oil concentrations were found to reduce the surface area of all adsorbents. This decreased the adsorption capacity of PAC for both phenol and naphthalene, and reduced BTMA adsorption of phenol, but did not negatively affect naphthalene removals by either organoclay. The presence of naphthalene as a co-solute significantly reduced phenol adsorption by PAC, but had no impact on organoclay adsorption. These results indicated that adsorption by PAC occurred via a surface adsorption mechanism, while organoclay adsorption occurred by hydrophobic or pi electron interactions. In general, PAC was more sensitive to changes in water quality than either of the organoclays evaluated in this study. However, PAC exhibited a higher adsorption capacity for phenol and naphthalene compared to both organoclays even in adverse water quality conditions. PMID:26259095

  5. Poly(amic acid)-modified biomass of baker's yeast for enhancement adsorption of methylene blue and basic magenta.

    PubMed

    Yu, Jun-xia; Li, Bu-hai; Sun, Xiao-mei; Yuan, Jun; Chi, Ru-an

    2010-03-01

    In this study, poly(amic acid)-modified biomass was prepared to improve the adsorption capacities for two cationic dyes, methylene blue and basic magenta. X-ray photoelectron spectroscopy and potentiometric titration demonstrated that a large number of imide, amine, and carboxyl groups were introduced on the biomass surface, and the concentrations of these functional groups were calculated to be 0.27, 1.08, and 1.08 mmol g(-1) by using the first derivative method. According to the Langmuir equation, the maximum uptake capacities (q(m)) for methylene blue and basic magenta were 680.3 and 353.4 mg g(-1), respectively, which were 13- and sevenfold than that obtained on the unmodified biomass. Adsorption kinetics study showed that the completion of the adsorption process needed only 40 min, which is faster than the common sorbent such as activated carbon and resin. Experimental results showed that pH and ionic strength had little effect on the capacity of the modified biomass, indicating that the modified biomass had good potential for practical use.

  6. Effect of DOM Size on Organic Micropollutant Adsorption by GAC.

    PubMed

    Kennedy, Anthony M; Summers, R Scott

    2015-06-01

    Granular activated carbon (GAC) adsorption of the micropollutants 2-methylisoborneol (MIB) and warfarin (WFN) at ng/L levels was investigated in five waters with isolated natural dissolved organic matter (DOM) held at a constant dissolved organic carbon concentration. Each water was evaluated for competitive adsorption effects based on the pretreatment of ultrafiltration, coagulation, and additional background micropollutants. Using the breakthrough with unfractionated DOM as a baseline, on average, the water with lower molecular weight (MW) DOM decreased MIB and WFN adsorption capacity by 59%, whereas the water with higher MW DOM increased MIB and WFN adsorption capacity by 64%. All waters showed similar decreasing MIB and WFN adsorption capacity with increasing empty bed contact time (EBCT), with more dramatic effects seen for the more strongly adsorbing WFN. On average, MIB and WFN adsorption kinetics were two times slower in the water with higher MW DOM compared to the water with lower MW DOM, as described by the intraparticle pore diffusion tortuosity. Increased adsorption competition from 27 micropollutants other than MIB and WFN at environmentally relevant concentrations had little to no effect on MIB and WFN breakthrough behavior. Any competitive effect from background micropollutants became indiscernible at longer EBCTs. PMID:25955134

  7. The adsorption mechanism of nortryptiline on C18-bonded discovery

    SciTech Connect

    Gritti, Fabrice; Guiochon, Georges A

    2005-08-01

    The adsorption isotherms of an ionizable compound, nortriptyline, were accurately measured by frontal analysis (FA) on a C{sub 18}-Discovery column, first without buffer (in an aqueous solution of acetonitrile at 15%, v/v of ACN), then with a buffer (in 28%, v/v ACN solution). The buffers were aqueous solutions containing 20 mM of formic acid or a phosphate buffer at pH 2.70. The linear range of the isotherm could not be reached with the non-buffered mobile phase using a dynamic range larger than 40,000 (from 1.2 x 10{sup -3} g/L to 50 g/L). With a 20 mM buffer in the liquid phase, the isotherm is linear for concentrations of nortriptyline inferior to 10{sup -3} g/L (or 3 {micro} mol/L). The adsorption energy distribution (AED) was calculated to determine the heterogeneity of the adsorption process. AED and FA were consistent and lead to a trimodal distribution. A tri-Moreau and a tri-Langmuir isotherm models accounted the best for the adsorption of nortriptyline without and with buffer, respectively. The nature of the buffer affects significantly the middle-energy sites while the properties of the lowest and highest of the three types of energy sites are almost unchanged. The desorption profiles of nortriptyline show some anomalies in relation with the formation of a complex multilayer adsorbed phase of acetonitrile whose excess isotherm was measured by the minor disturbance method. The C{sub 18}-Discovery column has about the same total saturation capacity, around 200 g of nortriptyline per liter of adsorbent (or 116 mg/g), with or without buffer. About 98-99% of the available surface consists in low energy sites. The coexistence of these different types of sites on the surface solves the McCalley's enigma, that the column efficiency begins to drop rapidly when the analyte concentration reaches values that are almost one hundred times lower than those that could be predicted from the isotherm data acquired under the same experimental conditions. Due to the

  8. Adsorption of mercury on laterite from Guizhou Province, China.

    PubMed

    Yu, Xiaohong; Zhu, Lijun; Guo, Baiwei; He, Shouyang

    2008-01-01

    The adsorption behaviors of Hg(II) on laterite from Guizhou Province, China, were studied and the adsorption mechanism was discussed. The results showed that different mineral compositons in the laterite will cause differences in the adsorption capacity of laterite to Hg(II). Illite and non-crystalloids are the main contributors to enhancing the adsorption capacity of laterite to Hg(II). The pH of the solution is an important factor affecting the adsorption of Hg(II) on laterite. The alkalescent environment (pH 7-9) is favorable to the adsorption of Hg(II). The amount of adsorbed Hg(II) increases with increasing pH. When the pH reaches a certain value, the amount of the adsorbed Hg(II) will reach the maximum level. The amount of adsorbed Hg(II) decreases with increasing pH. The optimal pHs of laterite and kaolinite are 9 and 8, respectively. The optimal initial concentrations of Hg(II) on laterite and kaolinite are 250 and 200 microg/ml, respectively. The adsorption isotherms were described by the Langmuir model. The adsorption of Hg(II) on laterite is a quick process while that of Hg(II) on kaolinite is a slow reaction. Laterite from Guizhou Province is a promising environmental material which can be used in the removal of Hg(II) from wastewater. PMID:19202872

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

    PubMed

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

    2014-07-30

    The uptake of amitriptyline (AMI) from aqueous environment by Ca-montmorillonite (SAz-2) was studied in a batch system under different physicochemical conditions. The adsorbent was characterized by X-ray diffraction and Fourier transform infrared (FTIR) analyses. The AMI adsorption on SAz-2 obeyed the Langmuir isotherm with a capacity of 330mg/g (1.05mmol/g) at pH 6-7. The adsorption kinetics was fast, almost reaching equilibrium in 2h, and followed a pseudo-second-order kinetic model. Desorption of exchangeable cations correlated with the AMI adsorption well, indicating that cation exchange was the major mechanism. X-ray diffraction patterns showing significant expansions of the d001 spacing and characteristic FTIR band shifts toward higher frequencies after AMI adsorption onto SAz-2 indicated that the adsorbed AMI molecules were intercalated into the interlayers of the mineral. Thermodynamic parameters based on partitioning coefficients suggested that the AMI adsorption was an endothermic physisorption at high adsorption levels. At low and higher AMI adsorption levels, the intercalated AMI molecules take a horizontal monolayer and bilayer conformation, respectively. The higher adsorption capacity suggested that SAz-2 could be a good candidate to remove AMI from wastewater and would be an important environmental sink for the fate and transport of AMI in soils and groundwater. PMID:24373983

  10. Adsorption of soluble oil from water to graphene.

    PubMed

    Wang, Na; Zhang, Yuchang; Zhu, Fuzhen; Li, Jingyi; Liu, Shuaishuai; Na, Ping

    2014-05-01

    The toxicity of soluble oil to the aquatic environment has started to attract wide attention in recent years. In the present work, we prepare graphene according to oxidation and thermal reduction methods for the removal of soluble oil from the solution. Characterization of the as-prepared graphene are performed by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Raman spectra, Brunauer-Emmett-Teller, X-ray photoelectron spectroscopy, and contact angle analysis. The adsorption behavior of soluble oil on graphene is examined, and the obtained adsorption data are modeled using conventional theoretical models. Adsorption experiments reveal that the adsorption rate of soluble oil on graphene is notably fast, especially for the soluble diesel oil, which could reach equilibrium within 30 min, and the kinetics of adsorption is perfectly consistent with a pseudo-second-order model. Furthermore, it is determined that the adsorption isotherm of soluble diesel oil with graphene fit the Freundlich model best, and graphene has a very strong adsorption capacity for soluble diesel oil in the solution. These results demonstrate that graphene is the material that provided both good adsorptive capacity and good kinetics, implying that it could be used as a promising sorbent for soluble oil removal from wastewater.

  11. Adsorption of mercury on laterite from Guizhou Province, China.

    PubMed

    Yu, Xiaohong; Zhu, Lijun; Guo, Baiwei; He, Shouyang

    2008-01-01

    The adsorption behaviors of Hg(II) on laterite from Guizhou Province, China, were studied and the adsorption mechanism was discussed. The results showed that different mineral compositons in the laterite will cause differences in the adsorption capacity of laterite to Hg(II). Illite and non-crystalloids are the main contributors to enhancing the adsorption capacity of laterite to Hg(II). The pH of the solution is an important factor affecting the adsorption of Hg(II) on laterite. The alkalescent environment (pH 7-9) is favorable to the adsorption of Hg(II). The amount of adsorbed Hg(II) increases with increasing pH. When the pH reaches a certain value, the amount of the adsorbed Hg(II) will reach the maximum level. The amount of adsorbed Hg(II) decreases with increasing pH. The optimal pHs of laterite and kaolinite are 9 and 8, respectively. The optimal initial concentrations of Hg(II) on laterite and kaolinite are 250 and 200 microg/ml, respectively. The adsorption isotherms were described by the Langmuir model. The adsorption of Hg(II) on laterite is a quick process while that of Hg(II) on kaolinite is a slow reaction. Laterite from Guizhou Province is a promising environmental material which can be used in the removal of Hg(II) from wastewater.

  12. 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

  13. 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.

  14. A comparative study for adsorption of lysozyme from aqueous samples onto Fe3O4 magnetic nanoparticles using different ionic liquids as modifier.

    PubMed

    Kamran, Sedigheh; Absalan, Ghodratollah; Asadi, Mozaffar

    2015-12-01

    In this paper, nanoparticles of Fe3O4 as well as their modified forms with different ionic liquids (IL-Fe3O4) were prepared and used for adsorption of lysozyme. The mean size and the surface morphology of the nanoparticles were characterized by TEM, XRD and FTIR techniques. Adsorption studies of lysozyme were performed under different experimental conditions in batch system on different modified magnetic nanoparticles such as, lysozyme concentration, pH of the solution, and contact time. Experimental results were obtained under the optimum operational conditions of pH 9.0 and a contact time of 10 min when initial protein concentrations of 0.05-2.0 mg mL(-1) were used. The isotherm evaluations revealed that the Langmuir model attained better fits to the equilibrium data than the Freundlich model. The maximum obtained adsorption capacities were 370.4, 400.0 500.0 and 526.3 mg of lysozyme for adsorption onto Fe3O4 and modified magnetic nanoparticles by [C4MIM][Br], [C6MIM][Br] and [C8MIM][Br] per gram of adsorbent, respectively. The Langmuir adsorption constants were 0.004, 0.019, 0.024 and 0.012 L mg(-1) for adsorptions of lysozyme onto Fe3O4 and modified magnetic nanoparticles by [C4MIM][Br], [C6MIM][Br] and [C8MIM][Br], respectively. The adsorption capacity of lysozyme was found to be dependent on its chemical structure, pH of the solution, temperature and type of ionic liquid as modifier. The applicability of two kinetic models including pseudo-first order and pseudo-second order model was estimated. Furthermore, the thermodynamic parameters were calculated. Protein could desorb from IL-Fe3O4 nanoparticles by using NaCl solution at pH 9.5 and was reused.

  15. An aminopyrimidine-functionalized cage-based metal-organic framework exhibiting highly selective adsorption of C2H2 and CO2 over CH4.

    PubMed

    Jiao, Jingjing; Dou, Li; Liu, Huimin; Chen, Fengli; Bai, Dongjie; Feng, Yunlong; Xiong, Shunshun; Chen, De-Li; He, Yabing

    2016-09-14

    There has been considerable interest in adsorptive separation of C2H2/CH4 and CO2/CH4 gas mixtures due to its industrial significance and scientific challenge. In this work, we have designed and synthesized a bent diisophthalate ligand functionalized with aminopyrimidine groups, and constructed via a solvothermal reaction, a porous copper-based framework. Single-crystal X-ray diffraction studies show that the framework is a three-dimensional network containing three different types of polyhedral nanocages, which are stacked together to form two distinct types of one-dimensional channels along the crystallographic c axis. The compound after activation shows exceptionally high C2H2 and CO2 uptakes of 211 and 120 cm(3) (STP) g(-1) at 295 K and 1 atm, as well as impressive adsorption selectivities towards C2H2 and CO2 over CH4. High C2H2 and CO2 uptake capacities as well as significant adsorption selectivities of C2H2 and CO2 over CH4 imply potential applications in the adsorptive separation and purification of C2H2/CH4 and CO2/CH4 gas mixtures, which have been verified by column breakthrough experiments. Several important binding sites for C2H2 and CO2 in ZJNU-54 were revealed by quantum chemical calculations, demonstrating that the organic linkers in ZJNU-54 form unique structures that facilitate the adsorption of C2H2, while the amine groups and the Lewis basic pyrimidine-ring nitrogen sites in the organic linker improve the adsorption energies for CO2, finally leading to the increase of adsorption capacities for these two gas molecules. This work provides an efficient strategy for incorporating specific functional groups into cage-based MOFs for generating new adsorbents for highly selective gas storage and separation. PMID:27483189

  16. 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...

  17. Mercury adsorption properties of sulfur-impregnated adsorbents

    USGS Publications Warehouse

    Hsi, N.-C.; Rood, M.J.; Rostam-Abadi, M.; Chen, S.; Chang, R.

    2002-01-01

    Carbonaceous and noncarbonaceous adsorbents were impregnated with elemental sulfur to evaluate the chemical and physical properties of the adsorbents and their equilibrium mercury adsorption capacities. Simulated coal combustion flue gas conditions were used to determine the equilibrium adsorption capacities for Hg0 and HgCl2 gases to better understand how to remove mercury from gas streams generated by coal-fired utility power plants. Sulfur was deposited onto the adsorbents by monolayer surface deposition or volume pore filling. Sulfur impregnation increased the total sulfur content and decreased the total and micropore surface areas and pore volumes for all of the adsorbents tested. Adsorbents with sufficient amounts of active adsorption sites and sufficient microporous structure had mercury adsorption capacities up to 4,509 ??g Hg/g adsorbent. Elemental sulfur, organic sulfur, and sulfate were formed on the adsorbents during sulfur impregnation. Correlations were established with R2>0.92 between the equilibrium Hg0/HgCl2 adsorption capacities and the mass concentrations of elemental and organic sulfur. This result indicates that elemental and organic sulfur are important active adsorption sites for Hg0 and HgCl2.

  18. Novel nano bearings constructed by physical adsorption

    NASA Astrophysics Data System (ADS)

    Zhang, Yongbin

    2015-09-01

    The paper proposes a novel nano bearing formed by the physical adsorption of the confined fluid to the solid wall. The bearing is formed between two parallel smooth solid plane walls sliding against one another, where conventional hydrodynamic lubrication theory predicted no lubricating effect. In this bearing, the stationary solid wall is divided into two subzones which respectively have different interaction strengths with the lubricating fluid. It leads to different physical adsorption and slip properties of the lubricating fluid at the stationary solid wall respectively in these two subzones. It was found that a significant load-carrying capacity of the bearing can be generated for low lubricating film thicknesses, because of the strong physical adsorption and non-continuum effects of the lubricating film.

  19. Adsorption of hydroxyacetone on pure ice surfaces.

    PubMed

    Petitjean, Mélanie; Darvas, Maria; Picaud, Sylvain; Jedlovszky, Pál; Le Calvé, Stéphane

    2010-12-17

    The adsorption of hydroxyacetone molecules at the surface of ice is investigated by means of flow-tube reactor measurements in the temperature range: 213-253 K. The number of molecules adsorbed per surface unit is conventionally plotted as a function of the absolute gas concentration of hydroxyacetone and is compared to that previously obtained for acetone and ethanol. The enthalpy of adsorption and the monolayer capacity at the ice surface are determined. In addition, molecular dynamics simulations are performed to support the experimental results. However, it is shown that the available interaction potential between hydroxyacetone and ice is not accurate enough to allow a robust detailed analysis of the adsorption process. Finally, a rapid estimation of the hydroxyacetone partitioning between the gas phase and ice shows that in the densest ice clouds, up to 29% of hydroxyacetone could be adsorbed on pure ice surfaces at 203 K.

  20. Adsorption of lead onto smectite from aqueous solution.

    PubMed

    Mhamdi, M; Galai, H; Mnasri, N; Elaloui, E; Trabelsi-Ayadi, M

    2013-03-01

    The purpose of this research is to study the effect of a new method of adsorption using membrane filtration to determine the maximum amount of lead adsorbed by clay and investigate the behavior of the clay after adsorption of the said metal. Treatment of wastewater contaminated with heavy metals depends on the characteristics of the effluent, the amount of final discharge, the cost of treatment, and the compatibility of the treatment process. The process of adsorption of heavy metals by clays may be a simple, selective, and economically viable alternative to the conventional physical-chemical treatment. This is justified by the importance of the surface developed by this material, the presence of negative charges on the said surface, the possibility of ion exchange taking place, and its wide availability in nature. The removal of lead from wastewater was studied by using the adsorption technique and using clay as the adsorbent. A method was optimized for adsorption through a membrane approaching natural adsorption. This new method is simple, selective, and the lead adsorption time is about 3 days. The various properties of clay were determined. It was observed that the cation exchange capacity of the clay was 56 meq/100 g of hydrated clay for the raw sample and 82 meq/100 g for the purified sample. The total surface area determined by the methylene blue method was equal to 556 and 783 m(2)/g for the raw and purified samples, respectively. The adsorption kinetics depends on several parameters. The Pb(II) clay, obeys the Langmuir, Freundlich, and the Elovich adsorption isotherms with high regression coefficients. The use of this adsorbent notably decreases the cost of treatment. It was concluded that clay shows a strong adsorption capacity on Pb(II), the maximum interaction occurring with purified clay treated at high concentration of lead. It is proposed that this adsorption through a membrane be extended for the treatment of effluents containing other metals. PMID

  1. 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

  2. Cellulose aerogel regenerated from ionic liquid solution for immobilized metal affinity adsorption.

    PubMed

    Oshima, Tatsuya; Sakamoto, Toshihiko; Ohe, Kaoru; Baba, Yoshinari

    2014-03-15

    Surface morphology of cellulosic adsorbents is expected to influence the adsorption behavior of biomacromolecules. In the present study, cellulose aerogel regenerated from ionic liquid solution was prepared for use as a polymer support for protein adsorption. Iminodiacetic acid groups were introduced to the aerogel for immobilized metal affinity adsorption of proteins. A Cu(II)-immobilized iminodiacetic acid cellulose aerogel (Cu(II)-IDA-CA), which has a large specific surface area, showed a higher adsorption capacity than Cu(II)-immobilized iminodiacetic acid bacterial cellulose (Cu(II)-IDA-BC) and Cu(II)-immobilized iminodiacetic acid plant cellulose (Cu(II)-IDA-PC). In contrast, the Cu(II)-immobilized cellulosic adsorbents showed similar adsorption capacities for smaller amino acid and peptides. The results show that cellulose aerogels are useful as polymer supports with high protein adsorption capacities.

  3. 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…

  4. Adsorption of mercury from water by modified multi-walled carbon nanotubes: adsorption behaviour and interference resistance by coexisting anions.

    PubMed

    Chen, Paris Honglay; Hsu, Cheng-Feng; Tsai, David Dah-wei; Lu, Yen-Ming; Huang, Winn-Jung

    2014-08-01

    This investigation reports the use of modified multi-walled carbon nanotubes (MWCNTs) with various functional groups for adsorbing inorganic divalent mercury (Hg(II)) from water samples. To elucidate the behaviours and mechanisms of Hg(II) adsorption by modified MWCNTs, their adsorption capacity was studied by considering adsorption isotherms and kinetics. Particular attention was paid to interference of coexisting inorganic ions with Hg(II) adsorption. The results reveal that functionalization with oxygen-containing groups improved the Hg(II) adsorption capacity of the MWCNTs. Kinetic analysis demonstrated that the adsorption of Hg(II) by MWCNTs was closely described by the pseudo-second-order and Elovich models, suggesting that the adsorption of Hg(II) by MWCNTs was significantly affected by chemical adsorption. The kinetic results were also analysed using the intraparticle diffusion model, which revealed that intraparticle diffusion was not the only rate-controlling mechanism. The adsorption of Hg(II) on MWCNTs fell drastically as the ionic strength increased from 0 to 1.0mol/L chloride ions, and declined significantly as the pH increased from 2.2 to 10.5. The elemental maps obtained by energy-dispersive spectrometer (EDS) revealed the formation of surface complexes of chloride ions with functional groups on MWCNTs, which reduced the number of available sites for the adsorption of Hg(II) and strengthened the repulsive forces between Hg(II) and MWCNTs. The EDS results suggest that chloride ions are important in controlling Hg(II) speciation and adsorption on the surfaces of MWCNTs.

  5. Strong adsorption of phosphate by amorphous zirconium oxide nanoparticles.

    PubMed

    Su, Yu; Cui, Hang; Li, Qi; Gao, Shian; Shang, Jian Ku

    2013-09-15

    Phosphate removal is important in the control of eutrophication of water bodies. Adsorption is one of the promising approaches for the removal of phosphate, which could serve as a supplement for the biological phosphate removal process commonly used in the wastewater treatment industry to meet the discharge requirement when the biological performance is deteriorated from changes of operation conditions. Amorphous zirconium oxide nanoparticles were synthesized by a simple and low-cost hydrothermal process, and their phosphate removal performance was explored in aqueous environment under various conditions. A fast adsorption of phosphate was observed in the kinetics study, and their adsorption capacity was determined at about 99.01 mg/g at pH 6.2 in the equilibrium adsorption isotherm study. Commonly coexisting anions showed no or minimum effect on their phosphate adsorption performance. The phosphate adsorption showed little pH dependence in the range from pH 2 to 6, while it decreased sharply with the pH increase above pH 7. After adsorption, phosphate on these am-ZrO2 nanoparticles could be easily desorbed by NaOH solution washing. Both the macroscopic and microscopic techniques demonstrated that the phosphate adsorption mechanism of am-ZrO2 nanoparticles followed the inner-sphere complexing mechanism, and the surface hydroxyl groups played a key role in the phosphate adsorption.

  6. 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.

  7. 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

  8. Fluorocarbon adsorption in hierarchical porous frameworks

    NASA Astrophysics Data System (ADS)

    Motkuri, Radha Kishan; Annapureddy, Harsha V. R.; Vijaykumar, M.; Schaef, H. Todd; Martin, Paul F.; McGrail, B. Peter; Dang, Liem X.; Krishna, Rajamani; Thallapally, Praveen K.

    2014-07-01

    Metal-organic frameworks comprise an important class of solid-state materials and have potential for many emerging applications such as energy storage, separation, catalysis and bio-medical. Here we report the adsorption behaviour of a series of fluorocarbon derivatives on a set of microporous and hierarchical mesoporous frameworks. The microporous frameworks show a saturation uptake capacity for dichlorodifluoromethane of >4 mmol g-1 at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous framework shows an exceptionally high uptake capacity reaching >14 mmol g-1 at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption is found to generally correlate with the polarizability and boiling point of the refrigerant, with dichlorodifluoromethane >chlorodifluoromethane >chlorotrifluoromethane >tetrafluoromethane >methane. These results suggest the possibility of exploiting these sorbents for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling.

  9. Fluorocarbon adsorption in hierarchical porous frameworks.

    PubMed

    Motkuri, Radha Kishan; Annapureddy, Harsha V R; Vijaykumar, M; Schaef, H Todd; Martin, Paul F; McGrail, B Peter; Dang, Liem X; Krishna, Rajamani; Thallapally, Praveen K

    2014-07-09

    Metal-organic frameworks comprise an important class of solid-state materials and have potential for many emerging applications such as energy storage, separation, catalysis and bio-medical. Here we report the adsorption behaviour of a series of fluorocarbon derivatives on a set of microporous and hierarchical mesoporous frameworks. The microporous frameworks show a saturation uptake capacity for dichlorodifluoromethane of >4 mmol g(-1) at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous framework shows an exceptionally high uptake capacity reaching >14 mmol g(-1) at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption is found to generally correlate with the polarizability and boiling point of the refrigerant, with dichlorodifluoromethane > chlorodifluoromethane > chlorotrifluoromethane > tetrafluoromethane > methane. These results suggest the possibility of exploiting these sorbents for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling.

  10. Fluorocarbon adsorption in hierarchical porous frameworks

    SciTech Connect

    Motkuri, RK; Annapureddy, HVR; Vijaykumar, M; Schaef, HT; Martin, PF; McGrail, BP; Dang, LX; Krishna, R; Thallapally, PK

    2014-07-09

    Metal-organic frameworks comprise an important class of solid-state materials and have potential for many emerging applications such as energy storage, separation, catalysis and bio-medical. Here we report the adsorption behaviour of a series of fluorocarbon derivatives on a set of microporous and hierarchical mesoporous frameworks. The microporous frameworks show a saturation uptake capacity for dichlorodifluoromethane of >4 mmol g(-1) at a very low relative saturation pressure (P/P-o) of 0.02. In contrast, the mesoporous framework shows an exceptionally high uptake capacity reaching >14 mmol g(-1) at P/P-o of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption is found to generally correlate with the polarizability and boiling point of the refrigerant, with dichlorodifluoromethane >chlorodifluoromethane >chlorotrifluoromethane >tetrafluoromethane >methane. These results suggest the possibility of exploiting these sorbents for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling.

  11. Selective adsorption mechanisms of antilipidemic and non-steroidal anti-inflammatory drug residues on functionalized silica-based porous materials in a mixed solute.

    PubMed

    Suriyanon, Nakorn; Permrungruang, Jutima; Kaosaiphun, Jidanan; Wongrueng, Aunnop; Ngamcharussrivichai, Chawalit; Punyapalakul, Patiparn

    2015-10-01

    The selective adsorption mechanisms of naproxen (NAP), acetaminophen (ACT), and clofibric acid (CFA) on silica-based porous materials were examined by single and mixed-batch adsorption. Effects of the types and densities of surface functional groups on adsorption capacities were determined, including the role of hydrophobic and hydrophilic dissolved organic matters (DOMs). Hexagonal mesoporous silica (HMS), superparamagnetic HMS (HMS-SP) and SBA-15 were functionalized and applied as adsorbents. Compared with powdered activated carbon (PAC), amine-functionalized HMS had a better adsorption capacity for CFA, but PAC possessed a higher adsorption capacity for the other pharmaceuticals than HMS and its two derivatives. In contrast to PAC, the adsorption capacity of the mesoporous silicas varied with the solution pH, being highest at pH 5. Electrostatic interactions and hydrogen bonding were found to be the main mechanisms. Increase in grafted amine group density on silica surfaces can enhance the CFA adsorption capacity. Further, hydrophilic DOM can decrease CFA adsorption capacities on amino-grafted adsorbents by adsorption site competition, while hydrophobic DOM can interfere with CFA adsorption by the interaction between hydrophobic DOM and CFA. Finally, in a competitive adsorption study, the adsorption capacity of hydrophilic adsorbents for acidic pharmaceuticals varied with their pKa values.

  12. Selective adsorption mechanisms of antilipidemic and non-steroidal anti-inflammatory drug residues on functionalized silica-based porous materials in a mixed solute.

    PubMed

    Suriyanon, Nakorn; Permrungruang, Jutima; Kaosaiphun, Jidanan; Wongrueng, Aunnop; Ngamcharussrivichai, Chawalit; Punyapalakul, Patiparn

    2015-10-01

    The selective adsorption mechanisms of naproxen (NAP), acetaminophen (ACT), and clofibric acid (CFA) on silica-based porous materials were examined by single and mixed-batch adsorption. Effects of the types and densities of surface functional groups on adsorption capacities were determined, including the role of hydrophobic and hydrophilic dissolved organic matters (DOMs). Hexagonal mesoporous silica (HMS), superparamagnetic HMS (HMS-SP) and SBA-15 were functionalized and applied as adsorbents. Compared with powdered activated carbon (PAC), amine-functionalized HMS had a better adsorption capacity for CFA, but PAC possessed a higher adsorption capacity for the other pharmaceuticals than HMS and its two derivatives. In contrast to PAC, the adsorption capacity of the mesoporous silicas varied with the solution pH, being highest at pH 5. Electrostatic interactions and hydrogen bonding were found to be the main mechanisms. Increase in grafted amine group density on silica surfaces can enhance the CFA adsorption capacity. Further, hydrophilic DOM can decrease CFA adsorption capacities on amino-grafted adsorbents by adsorption site competition, while hydrophobic DOM can interfere with CFA adsorption by the interaction between hydrophobic DOM and CFA. Finally, in a competitive adsorption study, the adsorption capacity of hydrophilic adsorbents for acidic pharmaceuticals varied with their pKa values. PMID:26025186

  13. Adsorption of 4-n-Nonylphenol and Bisphenol-A on Magnetic Reduced Graphene Oxides: A Combined Experimental and Theoretical Studies.

    PubMed

    Jin, Zhongxiu; Wang, Xiangxue; Sun, Yubing; Ai, Yuejie; Wang, Xiangke

    2015-08-01

    Adsorption of 4-n-nonylphenol (4-n-NP) and bisphenol A (BPA) on magnetic reduced graphene oxides (rGOs) as a function of contact time, pH, ionic strength and humic acid were investigated by batch techniques. Adsorption of 4-n-NP and BPA were independent of pH at 3.0- 8.0, whereas the slightly decreased adsorption was observed at pH 8.0-11.0. Adsorption kinetics and isotherms of 4-n-NP and BPA on magnetic rGOs can be satisfactorily fitted by pseudo-second-order kinetic and Freundlich model, respectively. The maximum adsorption capacities of magnetic rGOs at pH 6.5 and 293 K were 63.96 and 48.74 mg/g for 4-n-NP and BPA, respectively, which were significantly higher than that of activated carbon. Based on theoretical calculations, the higher adsorption energy of rGOs + 4-n-NP was mainly due to π-π stacking and flexible long alkyl chain of 4-n-NP, whereas adsorption of BPA on rGOs was energetically favored by a lying-down configuration due to π-π stacking and dispersion forces, which was further demonstrated by FTIR analysis. These findings indicate that magnetic rGOs is a promising adsorbent for the efficient elimination of 4-n-NP/BPA from aqueous solutions due to its excellent adsorption performance and simple magnetic separation, which are of great significance for the remediation of endocrine-disrupting chemicals in environmental cleanup. PMID:26161689

  14. Enhanced Li capacity in functionalized graphene: A first principle study with van der Waals correction

    NASA Astrophysics Data System (ADS)

    Chouhan, Rajiv K.; Raghani, Pushpa

    2015-09-01

    We have investigated the adsorption of Li on graphene oxide using density functional theory. We show a novel and simple approach to achieve a positive lithiation potential on epoxy and hydroxyl functionalized graphene, compared to the negative lithiation potential that has been found on prestine graphene. We included the van der Waals correction into the calculation so as to get a better picture of weak interactions. A positive lithiation potential suggests a favorable adsorption of Li on graphene oxide sheets that can lead to an increase in the specific capacity, which in turn can be used as an anode material in Li-batteries. We find a high specific capacity of ˜860 mAhg-1 by functionalizing the graphene sheet. This capacity is higher than the previously reported capacities that were achieved on graphene with high concentration of Stone-Wales (75%) and divacancy (16%) defects. Creating such high density of defects can make the entire system energetically unstable, whereas graphene oxide is a naturally occurring substance.

  15. Enhanced hydrogen storage capacity of copper containing mesoporous silicas prepared using different methods

    NASA Astrophysics Data System (ADS)

    Sekkiou, Housseyn; Boukoussa, Bouhadjar; Ghezini, Rachid; Khenchoul, Zineb; Ouali, Affaf; Hamacha, Rachida; Bengueddach, Abdelkader

    2016-08-01

    This paper focuses on the synthesis of mesoporous materials, Al-MCM-41, doped with copper using different methods. The results show that the method of synthesis affects the structural and textural properties of these solids. Their application in hydrogen storage shows that the adsorption is enhanced when using a solid containing Cu+2 ions, with an adsorption capacity around 1.8 wt% at 77 K, while the solids containing CuO particles present a medium adsorption capacity. Temperature variation plays a very important role in determining the adsorption capacity and the best results are obtained at 77 K.

  16. Poliovirus Adsorption by 34 Minerals and Soils

    PubMed Central

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

    1981-01-01

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

  17. Adsorption behavior of heavy metals on biomaterials.

    PubMed

    Minamisawa, Mayumi; Minamisawa, Hiroaki; Yoshida, Shoichiro; Takai, Nobuharu

    2004-09-01

    We have investigated adsorption of Cd(II) and Pb(II) at pH 2-6.7 onto the biomaterials chitosan, coffee, green tea, tea, yuzu, aloe, and Japanese coarse tea, and onto the inorganic adsorbents, activated carbon and zeolite. High adsorptive capabilities were observed for all of the biomaterials at pH 4 and 6.7. In the adsorption of Cd(II), blend coffee, tea, green tea, and coarse tea have comparable loading capacities to activated carbon and zeolite. Although activated carbon, zeolite, and chitosan are utilized in a variety of fields such as wastewater treatment, chemical and metallurgical engineering, and analytical chemistry, these adsorbents are costly. On the other hand, processing of the test biomaterials was inexpensive, and all the biomaterials except for chitosan were able to adsorb large amounts of Pb(II) and Cd(II) ions after a convenient pretreatment of washing with water followed by drying. The high adsorption capability of the biomaterials prepared from plant materials is promising in the development of a novel, low-cost adsorbent. From these results, it is concluded that heavy metal removal using biomaterials would be an effective method for the economic treatment of wastewater. The proposed adsorption method was applied to the determination of amounts of Cd(II) and Pb(II) in water samples.

  18. Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations

    NASA Astrophysics Data System (ADS)

    Liu, Yali; Ren, Ling; He, Yao; Cheng, Hai-Ping

    2010-10-01

    We present results of density functional theory (DFT) calculations of the adsorption of hydrogen molecules on Ti-decorated graphene. Our results indicate that the binding energies of molecular hydrogen on Ti-decorated graphene can be dramatically enhanced to 0.23-0.60 eV. The hybridization of the Ti 3d orbitals with the H2 σ and σ* orbitals plays a central role in the enhanced binding. There is also a contribution from the attractive interaction between the surface dipole and the dipole of polarized H2. It can be expected that Ti-decorated graphene could be considered as a potential high-capacity hydrogen storage medium.

  19. Phosphate adsorption on granular palygorskite: batch and column studies.

    PubMed

    Fangqun, Gan; Jianmin, Zhou; Huoyan, Wang; Changwen, Du; Wenzhao, Zhang; Xiaoqin, Chen

    2011-02-01

    A method to prepare granular palygorskite (GPA) was put forward in this research, and its potential use to remove phosphate species from aqueous solution was assessed. Batch experiments were performed to study the adsorption equilibrium and influence of contact time and pH on the adsorption and desorption of phosphate onto GPA in water. The maximum phosphate adsorption capacity of GPA was 13.1 mg/g. Kinetic data revealed that more than 90% of phosphate was adsorbed onto GPA within 2 hours. Phosphate adsorption capacity was 0.10 mg/g in column experiments, and co-existing anions could decrease phosphate removal. The saturated column was regenerated by 0.2 mol/L sodium hydroxide, and the GPA could be reused in phosphate removal. The data obtained from both batch and column studies indicated that GPA could be used effectively to remove phosphate from water.

  20. Optimization of salt adsorption rate in membrane capacitive deionization.

    PubMed

    Zhao, R; Satpradit, O; Rijnaarts, H H M; Biesheuvel, P M; van der Wal, A

    2013-04-01

    Membrane capacitive deionization (MCDI) is a water desalination technique based on applying a cell voltage between two oppositely placed porous electrodes sandwiching a spacer channel that transports the water to be desalinated. In MCDI, ion-exchange membranes are positioned in front of each porous electrode to prevent co-ions from leaving the electrode region during ion adsorption, thereby enhancing the salt adsorption capacity. MCDI can be operated at constant cell voltage (CV), or at a constant electrical current (CC). In this paper, we present both experimental and theoretical results for desalination capacity and rate in MCDI (both in the CV- and the CC-mode) as function of adsorption/desorption time, salt feed concentration, electrical current, and cell voltage. We demonstrate how by varying each parameter individually, it is possible to systematically optimize the parameter settings of a given system to achieve the highest average salt adsorption rate and water recovery.

  1. Adsorption of small organic molecules on graphene.

    PubMed

    Lazar, Petr; Karlický, František; Jurečka, Petr; Kocman, Mikuláš; Otyepková, Eva; Šafářová, Klára; Otyepka, Michal

    2013-04-24

    We present a combined experimental and theoretical quantification of the adsorption enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate, hexane, and toluene) on graphene. Adsorption enthalpies were measured by inverse gas chromatography and ranged from -5.9 kcal/mol for dichloromethane to -13.5 kcal/mol for toluene. The strength of interaction between graphene and the organic molecules was estimated by density functional theory (PBE, B97D, M06-2X, and optB88-vdW), wave function theory (MP2, SCS(MI)-MP2, MP2.5, MP2.X, and CCSD(T)), and empirical calculations (OPLS-AA) using two graphene models: coronene and infinite graphene. Symmetry-adapted perturbation theory calculations indicated that the interactions were governed by London dispersive forces (amounting to ∼60% of attractive interactions), even for the polar molecules. The results also showed that the adsorption enthalpies were largely controlled by the interaction energy. Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well.

  2. Adsorption of aqueous copper on peanut hulls

    NASA Astrophysics Data System (ADS)

    Davis, Kanika Octavia

    , scanning electron microscopy images coupled with energy dispersive X-ray spectroscopy showed that the percentage of copper on the modified hulls (2.5 %) was greater than on the unmodified hulls (1.6 %). This study concluded that the adsorption of copper using peanut hulls is a potential method for wastewater treatment and delignification and oxidation of the hulls increases the adsorption capacity approximately three-fold.

  3. 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.

  4. 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.

  5. Adsorption of emerging pollutants on functionalized multiwall carbon nanotubes.

    PubMed

    Patiño, Yolanda; Díaz, Eva; Ordóñez, Salvador; Gallegos-Suarez, Esteban; Guerrero-Ruiz, Antonio; Rodríguez-Ramos, Inmaculada

    2015-10-01

    Adsorption of three representative emerging pollutants - 1,8-dichlorooctane, nalidixic acid and 2-(4-methylphenoxy)ethanol- on different carbon nanotubes was studied in order to determine the influence of the morphological and chemical properties of the materials on their adsorption properties. As adsorbents, multiwall carbo