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Sample records for adsorbed solution theory

  1. pyIAST: Ideal adsorbed solution theory (IAST) Python package

    NASA Astrophysics Data System (ADS)

    Simon, Cory M.; Smit, Berend; Haranczyk, Maciej

    2016-03-01

    Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to compute the spreading pressure for IAST calculations by interpolating the pure-component isotherm data. pyIAST can also perform reverse IAST calculations, where one seeks the required gas phase composition to yield a desired adsorbed phase composition.

  2. Modeling of chlorophenols competitive adsorption on soils by means of the ideal adsorbed solution theory.

    PubMed

    Baciocchi, Renato; Boni, Maria Rosaria; Lavecchia, Roberto

    2005-02-14

    The adsorption of 3-chlorophenol (3-CP) and 3,5-dichlorophenol (3,5-CP) on two Italian soils was studied at 20 degrees C. Experiments on the pure components showed that 3,5-CP was more strongly adsorbed than 3-CP, and that the adsorption capacity could be related to the organic carbon fraction of the soil. Competitive adsorption data were described by the fully predictive ideal adsorbed solution (IAS) theory. To this end, the Langmuir parameters determined from pure component adsorption data were used. Results showed that at low 3,5-CP concentration (up to 5-10 mM) the model describes satisfactorily the binary system behavior, whereas at higher concentrations predictions fail, suggesting that non ideality effects in the adsorbed phase should be accounted for. PMID:15721549

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

    SciTech Connect

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

    2015-03-15

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

  4. Linear transport models for adsorbing solutes

    NASA Astrophysics Data System (ADS)

    Roth, K.; Jury, W. A.

    1993-04-01

    A unified linear theory for the transport of adsorbing solutes through soils is presented and applied to analyze movement of napropamide through undisturbed soil columns. The transport characteristics of the soil are expressed in terms of the travel time distribution of the mobile phase which is then used to incorporate local interaction processes. This approach permits the analysis of all linear transport processes, not only the small subset for which a differential description is known. From a practical point of view, it allows the direct use of measured concentrations or fluxes of conservative solutes to characterize the mobile phase without first subjecting them to any model. For complicated flow regimes, this may vastly improve the identification of models and estimation of their parameters for the local adsorption processes.

  5. Equilibrium molecular theory of two-dimensional adsorbate drops on surfaces of heterogeneous adsorbents

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2016-08-01

    A molecular statistical theory for calculating the linear tension of small multicomponent droplets in two-dimensional adsorption systems is developed. The theory describes discrete distributions of molecules in space (on a scale comparable to molecular size) and continuous distributions of molecules (at short distances inside cells) in their translational and vibrational motions. Pair intermolecular interaction potentials (the Mie type potential) in several coordination spheres are considered. For simplicity, it is assumed that distinctions in the sizes of mixture components are slight and comparable to the sizes of adsorbent adsorption centers. Expressions for the pressure tensor components inside small droplets on the heterogeneous surface of an adsorbent are obtained, allowing calculations of the thermodynamic characteristics of a vapor-fluid interface, including linear tension. Problems in refining the molecular theory are discussed: describing the properties of small droplets using a coordination model of their structure, considering the effect an adsorbate has on the state of a near-surface adsorbent region, and the surface heterogeneity factor in the conditions for the formation of droplets.

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

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  7. Theory of colloid depletion stabilization by unattached and adsorbed polymers.

    PubMed

    Semenov, A N; Shvets, A A

    2015-12-01

    The polymer-induced forces between colloidal particles in a semidilute or concentrated polymer solution are considered theoretically. This study is focussed on the case of partially adsorbing colloidal surfaces involving some attractive centers able to trap polymer segments. In the presence of free polymers the particles are covered by self-assembled fluffy layers whose structure is elucidated. It is shown that the free-polymer-induced interaction between the particles is repulsive at distances exceeding the polymer correlation length, and that this depletion repulsion can be strongly enhanced due to the presence of fluffy layers. This enhanced depletion stabilization mechanism (which works in tandem with a more short-range steric repulsion of fluffy layers) can serve on its own to stabilize colloidal dispersions. More generally, we identify three main polymer-induced interaction mechanisms: depletion repulsion, depletion attraction, and steric repulsion. Their competition is analyzed both numerically and analytically based on an asymptotically rigorous mean-field theory. It is shown that colloid stabilization can be achieved by simply increasing the molecular weight of polymer additives, or by changing their concentration. PMID:26400677

  8. Theory of raman scattering from molecules adsorbed at semiconductor surfaces

    NASA Astrophysics Data System (ADS)

    Ueba, H.

    1983-09-01

    A theory is presented to calculate the Raman polarizability of an adsorbed molecule at a semiconductor surface, where the electronic excitation in the molecular site interacts with excitons (elementary excitations in the semiconductor) through non-radiative energy transfer between them, in an intermediate state in the Raman scattering process. The Raman polarizability thus calculated is found to exhibit a peak at the energy corresponding to a resonant excitation of excitons, thereby suggesting the possibility of surface enhanced Raman scattering on semiconductor surfaces. The mechanism studied here can also give an explanation of a recent observation of the Raman excitation profiles of p-NDMA and p-DMAAB adsorbed on ZnO or TiO 2, where those profiles were best described by assuming a resonant intermediate state of the exciton transition in the semiconductors. It is also demonstrated that in addition to vibrational Raman scattering, excitonic Raman scattering of adsorbed molecules will occur in the coupled molecule-semiconductor system, where the molecular returns to its ground electronic state by leaving an exciton in the semiconductor. A spectrum of the excitonic Raman scattering is expected to appear in the background of the vibrational Raman band and to be characterized by the electronic structure of excitons. A desirable experiment is suggested for an examination of the theory.

  9. Extraction of palladium from acidic solutions with the use of carbon adsorbents

    SciTech Connect

    O.N. Kononova; N.G. Goryaeva; N.B. Dostovalova; S.V. Kachin; A.G. Kholmogorov

    2007-08-15

    We studied the sorption of palladium(II) on LKAU-4, LKAU-7, and BAU carbon adsorbents from model hydrochloric acid solutions and the solutions of spent palladium-containing catalysts. It was found that sorbents based on charcoal (BAU) and anthracite (LKAU-4) were characterized by high sorption capacities for palladium. The kinetics of the saturation of carbon adsorbents with palladium(II) ions was studied, and it was found that more than 60% of the initial amount of Pd(II) was recovered in a 1-h contact of an adsorbent with a model solution. This value for the solutions of spent catalysts was higher than 35%.

  10. Theory of polyampholyte solutions

    NASA Astrophysics Data System (ADS)

    Higgs, Paul G.; Joanny, Jean-François

    1991-01-01

    We consider polyampholyte polymers containing both positive and negative monomers randomly dispersed along the chain. Neutral chains collapse into a globule due to attractive electrostatic interactions. The behavior of the charges inside the globule is similar to that of charges in a small volume of simple electrolyte. A screening length κ-1p coming from the polymeric charge may be defined as in Debye-Hückel theory. The internal structure of the globule is that of close packed blobs of radius equal to the screening length. When salt is added this further screens the interactions and reduces the attractions. The globule begins to increase in size when the concentration of salt becomes larger than the concentration of charge on the polymer itself. Screened Coulomb interactions in a neutral chain behave like a negative contribution to excluded volume. For a chain in a good solvent there is a θ salt concentration at which the net excluded volume becomes zero. Chains are swollen above this concentration of salt, and collapsed below this concentration. For small sections of chain the Coulomb interactions are unscreened and cannot be treated as a modification to excluded volume. Chains with a strong net charge of one sign tend to behave as conventional polyelectrolyte with charges of only one sign. We determine the criterion for the value of the net charge at which the repulsions (polyelectrolyte effect) begin to dominate the attractions (polyampholyte effect). The predictions are found to be in good qualitative agreement with experiments.

  11. Theory of optical excitation of adsorbed rare gas atoms

    NASA Astrophysics Data System (ADS)

    Tsukada, Masaru; Brenig, Wilhelm

    1985-03-01

    Optical absorption spectra of rare-gas atoms adsorbed on metal surfaces exhibit a bimodal behavior, which, according to Cunningham, Greenlaw and Flynn, can be correlated with the difference I' - φ (where I' is the ionization energy of the excited (gas phase) state of the rare gas atom and φ the work function of the metal) controlling the energetics of charge transfer from the excited atom to the metal. In this paper we propose a model which allows to treat this charge transfer and some accompanying many-body effects in detail. Strong Coulomb attraction between the core hole and the excited electron on the adatom is taken into account as well as the interaction with surface plasmons. An improved charge transfer criterion is obtained which, besides the important parameter I∗ - φ, involves additional parameters such as the adsorbate-metal coupling strength and the plasmon frequency.

  12. Poorly crystalline hydroxyapatite: A novel adsorbent for enhanced fulvic acid removal from aqueous solution

    NASA Astrophysics Data System (ADS)

    Wei, Wei; Yang, Lei; Zhong, Wenhui; Cui, Jing; Wei, Zhenggui

    2015-03-01

    In this study, poorly crystalline hydroxyapatite (HAP) was developed as an efficient adsorbent for the removal of fulvic acid (FA) from aqueous solution. Surface functionality, crystallinity, and morphology of the synthetic adsorbent were studied by Fourier-transformation infrared (FT-IR) spectroscopy, powder X-ray diffraction (XRD) and transmission electron microscopy (TEM). The effects of various parameters such as crystallinity of adsorbent, contact time, adsorbent dosage, pH, initial adsorbate concentration, temperature, ionic strength and the presence of alkaline earth metal ions on FA adsorption were investigated. Results indicated that the nanosized HAP calcined at lower temperature was poorly crystalline (Xc = 0.23) and had better adsorption capacity for FA than those (Xc = 0.52, 0.86) calcined at higher temperature. FA removal was increased with increases of adsorbent dosage, temperature, ionic strength and the presence of alkali earth metal ions, but decreased as the pH increased. Kinetic studies showed that pseudo-second-order kinetic model better described the adsorption process. Equilibrium data were best described by Sips models, and the estimated maximum adsorption capacity of poorly crystalline HAP was 90.20 mg/g at 318 K, displaying higher efficiency for FA removal than previously reported adsorbents. FT-IR results revealed that FA adsorption over the adsorbent could be attributed to the surface complexation between the oxygen atom of functional groups of FA and calcium ions of HAP. Regeneration studies indicated that HAP could be recyclable for a long term. Findings of the present work highlight the potential for using poorly crystalline HAP nanoparticles as an effective and recyclable adsorbent for FA removal from aqueous solution.

  13. Adsorption of bisphenol-A from aqueous solution onto minerals and carbon adsorbents.

    PubMed

    Tsai, Wen-Tien; Lai, Chi-Wei; Su, Ting-Yi

    2006-06-30

    The adsorption behaviors of bisphenol-A, which has been listed as one of endocrine disrupting chemicals, from aqueous solution onto four minerals including andesite, diatomaceous earth, titanium dioxide, and activated bleaching earth, and two activated carbons with coconut-based and coal-based virgins were examined in this work. Based on the adsorption results at the specified conditions, the adsorption capacities of activated carbons are significantly larger than those of mineral adsorbents, implying that the former is effective for removal of the highly hydrophobic adsorbate from the aqueous solution because of its high surface area and low surface polarity. The adsorption capacities of bisphenol-A onto these mineral adsorbents with different pore properties are almost similar in magnitude mainly due to the weakly electrostatic interaction between the mineral surface with negative charge and the target adsorbate with hydrophobic nature. Further, a simplified kinetic model, pseudo-second-order, was tested to investigate the adsorption behaviors of bisphenol-A onto the two common activated carbons at different solution conditions. It was found that the adsorption process could be well described with the pseudo-second-order model. The kinetic parameters of the model obtained in the present work are in line with the pore properties of the two adsorbents. PMID:16343748

  14. γ-Cyclodextrin-polyurethane copolymer adsorbent for selective removal of endotoxin from DNA solution.

    PubMed

    Sakata, Masayo; Uezono, Koji; Kimura, Kasane; Todokoro, Masami

    2013-12-01

    Copolymer particles for removal of endotoxins (lipopolysaccharides, LPSs) were prepared by suspension copolymerization of γ-cyclodextrin (CyD) and 1,6-hexamethylenediisocyanate. The LPS-removing activity of the copolymer particles was compared with that of poly(ε-lysine)-immobilized Cellufine (cationic adsorbent) or polystyrene particles (hydrophobic adsorbent) by a batch method. When DNA was present in solution with LPSs under physiological conditions (pH 6.0, ionic strength of μ = 0.05-0.8), LPS-removing activity of the cationic or hydrophobic adsorbent was unsatisfactory because both the DNA and the LPSs were adsorbed onto each adsorbent. By contrast, the copolymer particles with γ-CyD cavity (CyD content: 14-20 mol%) could selectively remove LPSs from a DNA solution (50 μg ml(-1), pH 6.0, and μ = 0.05-0.2) containing LPSs (15 EU ml(-1)) without the adsorption of DNA. The residual concentration of LPSs in the treated DNA solution was below 0.1 EU ml(-1), and the recovery of DNA was 99%. PMID:23969015

  15. 2-chlorophenol sorption from aqueous solution using granular activated carbon and polymeric adsorbents

    NASA Astrophysics Data System (ADS)

    Ghatbandhe, A. S.; Jahagirdar, H. G.; Yenkie, M. K. N.; Deosarkar, S. D.

    2013-08-01

    Adsorption equilibrium and kinetics of 2-chlorophenol (2-CP) one of the chlorophenols (CPs) onto bituminous coal based Filtrasorb-400 grade granular activated carbon and three different types of polymeric adsorbents were studied in aqueous solution in a batch system. Langmuir isotherm models were applied to experimental equilibrium data of 2-CP adsorption. Equilibrium data fitted very well to the Langmuir equilibrium models of 2-CP. Adsorbent monolayer capacity Q Langmuir constant b and adsorption rate constants k a were evaluated. 2-CP adsorption using GAC is very rapid in the first hour of contact where 70-80% of the adsorbate is removed by GAC followed by a slow approach to equilibrium. Whereas in case of polymeric adsorbents 60-65% of the adsorbate is removed in the first 30 min which is then followed by a slow approach to equilibrium. The order of adsorption of 2-CP on different adsorbents used in the study is found to be in following order: F-400 > XAD-1180 > XAD-4 > XAD-7HP.

  16. Esterified coir pith as an adsorbent for the removal of Co(II) from aqueous solution.

    PubMed

    Parab, Harshala; Joshi, Shreeram; Shenoy, Niyoti; Lali, Arvind; Sarma, U S; Sudersanan, M

    2008-04-01

    Coir pith was chemically modified for the adsorption of cobalt(II) ions from aqueous solution. Chemical modification was done by esterification using succinic anhydride followed by activation with NaHCO(3) in order to improve the adsorption of Co(II). Adsorptive removal of Co(II) from aqueous solution onto modified coir pith was evaluated in batch studies under varying conditions of agitation time and metal ion concentration to assess the kinetic and equilibrium parameters. A pseudo-second-order kinetic model fitted well for the sorption of Co(II) onto modified coir pith. Sorption kinetics showed that the loading of Co(II) by this material was quite fast under ambient conditions. The Langmuir and Freundlich equilibrium isotherm models provided excellent fits for the adsorption data, with R(2) of 0.99 and 0.98, respectively. After esterification, the maximum Co(II) sorption loading Q(0); was greatly improved. It is evident that chemically modified adsorbent exhibits better Co(II) removal capability than raw adsorbent suggesting that surface modification of the adsorbent generates more adsorption sites on its solid surface for metal adsorption. A complete recovery of the adsorbed metal ions from the spent adsorbent was achieved by using 1.0N HCl. PMID:17611104

  17. Mercury removal from solution by superconducting magnetic separation with nanostructured magnetic adsorbents

    NASA Astrophysics Data System (ADS)

    Okamoto, T.; Tachibana, S.; Miura, O.; Takeuchi, M.

    2011-11-01

    Recently, mercury Hg concentration in human blood increases due to expanding the global mercury contamination. Excess mercury bioaccumulation poses a significant health risk. In order to decrease mercury concentration in the environment and human blood, we have developed two different kinds of nanostructured magnetic adsorbents for mercury to apply them to superconducting magnetic separation instead of conventional filtration. One is magnetic beads (MBs) which have nanosize magnetite particles in the core and a lot of SH radicals on the surface to adsorb Hg ions effectively. MBs were developed mainly to remove mercury from human blood. The maximum amount of the adsorption for MBs is 6.3 mg/g in the solution in less than a minute. Dithiothreitol can easily remove mercury adsorbed to MBs, hence MBs can be reusable. The other is nanostructured magnetic activated carbon (MAC) which is activated carbon with mesopores and nanosize magnetite. The maximum amount of the adsorption for MAC is 38.3 mg/g in the solution. By heat-treatment mercury can be easily removed from MAC. We have studied superconducting magnetic separation using each adsorbent for mercury removal from solution.

  18. Decontamination of adsorbed chemical warfare agents on activated carbon using hydrogen peroxide solutions.

    PubMed

    Osovsky, Ruth; Kaplan, Doron; Nir, Ido; Rotter, Hadar; Elisha, Shmuel; Columbus, Ishay

    2014-09-16

    Mild treatment with hydrogen peroxide solutions (3-30%) efficiently decomposes adsorbed chemical warfare agents (CWAs) on microporous activated carbons used in protective garments and air filters. Better than 95% decomposition of adsorbed sulfur mustard (HD), sarin, and VX was achieved at ambient temperatures within 1-24 h, depending on the H2O2 concentration. HD was oxidized to the nontoxic HD-sulfoxide. The nerve agents were perhydrolyzed to the respective nontoxic methylphosphonic acids. The relative rapidity of the oxidation and perhydrolysis under these conditions is attributed to the microenvironment of the micropores. Apparently, the reactions are favored due to basic sites on the carbon surface. Our findings suggest a potential environmentally friendly route for decontamination of adsorbed CWAs, using H2O2 without the need of cosolvents or activators. PMID:25133545

  19. Action of agents on glucosyltransferases from Streptococcus mutans in solution and adsorbed to experimental pellicle.

    PubMed

    Wunder, D; Bowen, W H

    1999-03-01

    Glucosyltransferase (Gtf) activity mediates sucrose-dependent adherence of mutans streptococci to the tooth surface, is essential for the cariogenicity of these micro-organisms, and contributes significantly to the exopolysaccharide component of the dental-plaque matrix. Clearly, agents that inhibit Gtfs could have therapeutic benefit. Here the effects of agents that inhibit Gtfs in solution and adsorbed to a surface were explored. Various classes of chemical reagents were tested for their ability to inhibit the enzymes responsible for insoluble-glucan synthesis (GtfB), insoluble/soluble glucan synthesis (GtfC), and soluble-glucan (GtfD) from Streptococcus mutans. Standard inhibition assays were done with Gtf enzyme in solution or with Gtf adsorbed to parotid saliva-coated hydroxylapatite (surface phase). Reagents tested included the metallic cations Li+, Zn2+, Cu2+, Fe2+ and Fe3+; the oxidizing compounds hypochlorite, Rose Bengal, perborate, and sodium-meta-periodate; and a panel of sugars and sugar analogues including sorbitol, xylitol, 1',4',6' trideoxy-trichloro-galactosucrose (TGS), and 1-deoxynojirimycin (dNJ). In solution, Gtf activity was inhibited significantly, at the highest concentrations tested: by the metal ions Zn2+, Cu2+, Fe2+ and Fe3+ (approx. 40-80% inhibition); by Rose Bengal and hypochlorite (approx. 80-90% inhibition); and by TGS and dNJ (approx. 50-80%). However, surface-adsorbed Gtfs displayed increased resistance to inhibition by the same metal cations and oxidizing compounds that inhibited them in solution. In contrast, both TGS and dNJ possessed similar inhibition profiles for both surface-bound Gtf and enzyme in solution. These data indicate that the nature of the inhibitor is important, and also whether the Gtf enzyme is in solution or adsorbed to saliva-coated hydroxylapatite. PMID:10217511

  20. Fruit waste adsorbent for ammonia nitrogen removal from synthetic solution: Isotherms and kinetics

    NASA Astrophysics Data System (ADS)

    Zahrim, AY; Lija, Y.; Ricky, L. N. S.; Azreen, I.

    2016-06-01

    In this study, four types of watermelon rind (WR) adsorbents; fresh WR, modified WR with sodium hydroxide (NaOH), potassium hydroxide (KOH) and sulphuric acid (H2SO4) were used as a potential low-cost adsorbent to remove NH3-N from solution. The adsorption data were fitted with the adsorption isotherm and kinetic models to predict the mechanisms and kinetic characteristics of the adsorption process. The equilibrium data agreed well with Langmuir isotherm model with highest correlation (R2=1.00). As for kinetic modelling, the adsorption process follows pseudo-second order for all four types of adsorbents which has R2 value of 1.0 and calculated adsorption capacity, Qe of 1.2148mg/g. The calculated Qe for pseudo-second order has the smallest difference with the experimental Qe and thus suggest that this adsorption process is mainly governed by chemical process involving cations sharing or exchange between WR adsorbent and NH3-N in the solution.

  1. Removal of uranium from aqueous solution by a low cost and high-efficient adsorbent

    NASA Astrophysics Data System (ADS)

    Liu, Yun-Hai; Wang, You-Qun; Zhang, Zhi-Bin; Cao, Xiao-Hong; Nie, Wen-Bin; Li, Qin; Hua, Rong

    2013-05-01

    In this study, a low-cost and high-efficient carbonaceous adsorbent (HTC-COOH) with carboxylic groups was developed for U(VI) removal from aqueous solution compared with the pristine hydrothermal carbon (HTC). The structure and chemical properties of resultant adsorbents were characterized by Scanning electron microscope (SEM), N2 adsorption-desorption, Fourier transform-infrared spectra (FT-IR) and acid-base titration. The key factors (solution pH, contact time, initial U(VI) concentrations and temperature) affected the adsorption of U(VI) on adsorbents were investigated using batch experiments. The adsorption of U(VI) on HTC and HTC-COOH was pH-dependent, and increased with temperature and initial ion concentration. The adsorption equilibrium of U(VI) on adsorbents was well defined by the Langmuir isothermal equation, and the monolayer adsorption capacity of HTC-COOH was found to be 205.8 mg/g. The kinetics of adsorption was very in accordance with the pseudo-second-order rate model. The adsorption processes of U(VI) on HTC and HTC-COOH were endothermic and spontaneous in nature according to the thermodynamics of adsorption. Furthermore, HTC-COOH could selectively adsorption of U(VI) in aqueous solution containing co-existing ions (Mg2+, Co2+, Ni2+, Zn2+ and Mn2+). From the results of the experiments, it is found that the HTC-COOH is a potential adsorbent for effective removal of U(VI) from polluted water.

  2. Magnetic nanopowder as effective adsorbent for the removal of Congo Red from aqueous solution.

    PubMed

    Paşka, O; Ianoş, R; Păcurariu, C; Brădeanu, A

    2014-01-01

    A magnetic iron oxide nanopowder (MnP), prepared by a simple and efficient combustion synthesis technique, was tested for the removal of the anionic dye Congo Red (CR) from aqueous solution. The influence of solution pH, adsorbent dose, temperature, contact time and initial dye concentration on the adsorption of CR onto MnP were investigated. It was shown that the CR adsorption was pH dependent and the adsorption mechanism was governed by electrostatic forces. The adsorption kinetic was best described by the pseudo-second-order model and the equilibrium data were well fitted to the Langmuir isotherm, yielding maximum adsorption capacity of 54.46 mg g(-1). The undeniable advantages of the MnP adsorbent such as inexpensive preparation method, good adsorption capacity and easy separation using an external magnetic field, recommend it as a promising candidate for the removal of anionic dyes from polluted water. PMID:24647189

  3. Solution- and Adsorbed-State Structural Ensembles Predicted for the Statherin-Hydroxyapatite System

    PubMed Central

    Masica, David L.; Gray, Jeffrey J.

    2009-01-01

    Abstract We have developed a multiscale structure prediction technique to study solution- and adsorbed-state ensembles of biomineralization proteins. The algorithm employs a Metropolis Monte Carlo-plus-minimization strategy that varies all torsional and rigid-body protein degrees of freedom. We applied the technique to fold statherin, starting from a fully extended peptide chain in solution, in the presence of hydroxyapatite (HAp) (001), (010), and (100) monoclinic crystals. Blind (unbiased) predictions capture experimentally observed macroscopic and high-resolution structural features and show minimal statherin structural change upon adsorption. The dominant structural difference between solution and adsorbed states is an experimentally observed folding event in statherin's helical binding domain. Whereas predicted statherin conformers vary slightly at three different HAp crystal faces, geometric and chemical similarities of the surfaces allow structurally promiscuous binding. Finally, we compare blind predictions with those obtained from simulation biased to satisfy all previously published solid-state NMR (ssNMR) distance and angle measurements (acquired from HAp-adsorbed statherin). Atomic clashes in these structures suggest a plausible, alternative interpretation of some ssNMR measurements as intermolecular rather than intramolecular. This work demonstrates that a combination of ssNMR and structure prediction could effectively determine high-resolution protein structures at biomineral interfaces. PMID:19383454

  4. Adsorption of dimethyl trisulfide from aqueous solution on a low-cost adsorbent: thermally activated pinecone

    NASA Astrophysics Data System (ADS)

    Shang, Jingge; He, Wei; Fan, Chengxin

    2015-01-01

    Thermally activated pinecone (TAP) was used for the adsorption of dimethyl trisulfide (DMTS) from aqueous solutions, which was proved to be the main odorous in algae-caused black bloom. The effects of adsorbent dosage, adsorbate concentration and contact time on DMTS biosorption were studied. The TAP produced at 600°C exhibited a relatively high surface area (519.69 m2/g) and excellent adsorption capacity. The results show that the adsorption of DMTS was initially fast and that the equilibrium time was 6 h. Higher initial DMTS concentrations led to lower removal percentages but higher adsorption capacity. The removal percentage of DMTS increased and the adsorption capacity of TAP decreased with an increase in adsorbent dosage. The adsorption process conforms well to a pseudo-second-order kinetics model. The adsorption of DMTS is more appropriately described by the Freundlich isotherm ( R 2 =0.996 1) than by the Langmuir isotherm ( R 2 =0.916 9). The results demonstrate that TAP could be an attractive low-cost adsorbent for removing DMTS from water.

  5. High efficient removal of fluoride from aqueous solution by a novel hydroxyl aluminum oxalate adsorbent.

    PubMed

    Wu, Shibiao; Zhang, Kaisheng; He, Junyong; Cai, Xingguo; Chen, Kai; Li, Yulian; Sun, Bai; Kong, Lingtao; Liu, Jinhuai

    2016-02-15

    A novel adsorbent, hydroxyl aluminum oxalate (HAO), for the high efficient removal of fluoride from aqueous solution was successfully synthesized. The adsorbent was characterized and its performance in fluoride (F(-)) removal was evaluated for the first time. Kinetic data reveal that the F(-) adsorption is rapid in the beginning followed by a slower adsorption process; 75.9% adsorption can be achieved within 1min and only 16% additional removal occurred in the following 239min. The F(-) adsorption kinetics was well described by the pseudo second-order kinetic model. The calculated adsorption capacity of this adsorbent for F(-) by Langmuir model was 400mgg(-1) at pH 6.5, which is one of the highest capabilities of today's materials. The thermodynamic parameters calculated from the temperature-dependent isotherms indicate that the adsorption reaction of F(-) on the HAO is a spontaneous process. The FT-IR spectra of HAO before and after adsorbing F(-) show adsorption mechanism should be hydroxyl and oxalate interchange with F(-). PMID:26624529

  6. Fluoride removal from aqueous solution by Al(III)-Zr(IV) binary oxide adsorbent

    NASA Astrophysics Data System (ADS)

    Zhu, Jiuya; Lin, Xiaoyan; Wu, Pengwei; Zhou, Qiusheng; Luo, Xuegang

    2015-12-01

    In this study, a novel binary oxide adsorbent of Al2O3-ZrO2 was prepared via coprecipitation followed by calcination method, and the calcination temperatures were investigated. The adsorbent was characterized by XRD, EDX and XPS. The batch adsorption experiments were carried out at different parameters, such as solution pH, adsorbent dose, contact time, initial fluoride concentration and adsorption temperature, to evaluate the fluoride removal performance. The results showed that the adsorption isotherm was better described by the linear Langmuir model, and a maximum adsorption capacity was 114.54 mg/g. The adsorption kinetics was well fitted by the linear pseudo-second-order, and the correlation coefficient value (R2) was 0.997. The thermodynamic parameters of ΔH0, ΔS0 and ΔG0 were calculated, which showed that the fluoride adsorption process was spontaneous and exothermic. And the possible adsorption mechanism of the adsorbent for fluoride could involve the ligand-exchange and ion-exchange based on the results in the study.

  7. Geopolymeric adsorbents from fly ash for dye removal from aqueous solution

    SciTech Connect

    Li, L.; Wang, S.B.; Zhu, Z.H.

    2006-08-01

    Adsorbents from coal fly ash treated by a solid-state fusion method using NaOH were prepared. It was found that amorphous aluminosilicate, geopolymers would be formed. These fly ash-derived inorganic polymers were assessed as potential adsorbents for removal of some basic dyes, methylene blue and crystal violet, from aqueous solution. It was found that the adsorption capacity of the synthesised adsorbents depends on the preparation conditions such as NaOH:fly-ash ratio and fusion temperature with the optimal conditions being at 1.2:1 weight ratio of Na:fly-ash at 250-350{sup o}C. The synthesised materials exhibit much higher adsorption capacity than fly ash itself and natural zeolite. The adsorption isotherm can be fitted by Langmuir and Freundlich models while the two-site Langmuir model produced the best results. It was also found that the fly ash derived geopolymeric adsorbents show higher adsorption capacity for crystal violet than methylene blue and the adsorption temperature influences the adsorption capacity. Kinetic studies show that the adsorption process follows the pseudo second-order kinetics.

  8. Kinetic regimes of polyelectrolyte exchange between the adsorbed state and free solution

    NASA Astrophysics Data System (ADS)

    Sukhishvili, Svetlana A.; Granick, Steve

    1998-10-01

    We studied the exchange between the adsorbed state and free solution when polyelectrolyte chains, adsorbed to a solid surface of opposite charge, were displaced by chains of higher charge density. Metastable states of surface composition were extremely long-lived (>2-3 days). The system was a family of poly(1,4 vinyl)pyridines (PVP) with different fractions of charged segments (14%, 48%, and 98% quaternized and the same degree of polymerization); samples were exposed sequentially from aqueous D2O solution to a single silicon oxide substrate at pH where the surface carried a large negative charge (pH=9.2 or 10.5). Measurements were based on Fourier transform infrared spectroscopy in attenuated total reflection (FTIR-ATR). As a first conclusion, we found charge of adsorbed polymer to be conserved during extended exchange times, suggesting that charge at the surface (not mass adsorbed) regulated the dynamics of adsorption and desorption. Except at the highest ionic strength charge of polymer at the surface during the displacement process considerably exceeded that for the initially-adsorbed layer, suggesting an intermediate state in which newly-adsorbed chains were more extended from the surface and not yet equilibrated in their conformations. Second, we concluded that desorption was the rate-limiting step in adsorption-desorption, since the desorption rate responded more to changes of ionic strength than did the adsorption rate onto previously-adsorbed polymer. Ionic strength appeared to modulate the intensity of sticking to the surface. Third, we found that the initial stages of desorption obeyed a simple functional form, exponential in the square root of elapsed time. This is conclusively slower than a first-order kinetic process and suggests that desorption in this polyelectrolyte system was diffusion-controlled during the initial stages. It is the same functional form observed for flexible polymers in nonpolar solvents. Fourth, we concluded that at relatively low

  9. Removal of organic pollutants from aqueous solutions by adsorbents prepared from an agroalimentary by-product.

    PubMed

    Delval, Franck; Crini, Grégorio; Vebrel, Joël

    2006-11-01

    Two series of crosslinked starch polymers were tested for their ability to adsorb organic pollutants in aqueous solutions. The polymers were prepared by a crosslinking reaction of starch-enriched flour using epichlorohydrin as the crosslinking agent, without and in the presence of NH(4)OH. These polymers were used as sorbent materials for the removal of phenolic derivatives from wastewater. The influence of several parameters (kinetics, pH and polymer structure) on the sorption capacity was evaluated using the batch and the open column methods. Results of adsorption experiments showed that the starch-based materials exhibited high sorption capacities toward phenolic derivatives. The study of the kinetics of pollutant uptake revealed that the adsorbents presented a relatively fast rate of adsorption. The experimental data were examined using the Langmuir and Freundlich models and it was found that the Freundlich model appeared to fit the isotherm data better than the Langmuir model. PMID:16275061

  10. Development of adsorbent for the simultaneous removal of organic and inorganic contaminants from aqueous solution.

    PubMed

    Choi, J W; Chung, S G; Hong, S W; Kim, D J; Lee, S H

    2011-01-01

    In this study, a modified adsorbent, alginate complex beads, was prepared and applied to the removal of mixed contaminants from wastewater. The alginate complex beads were generated by the immobilization of powdered activated carbon and synthetic zeolites onto alginate gel beads, which were then dried at 110 °C for 20 h until the diameter had been reduced to 1 mm. This dry technique increased the hardness of the adsorbent to assure its durability and application. The adsorption onto the alginate complex beads of organic and inorganic compounds, as target contaminants, was investigated by performing both equilibrium and kinetic batch experiments. From the adsorption isotherms, according to the Langmuir equation, the alginate complex bead was capable of effectively removing benzene, toluene, zinc and cadmium. From kinetic batch experiments, the removal efficiencies of benzene, toluene, zinc and cadmium were found to be 66.5, 92.4, 74.1 and 76.7%, respectively, for initial solution concentrations of 100 mg L(-1). The results indicated that the adsorbent developed in this study has the potential to be a promising material for the removal of mixed pollutants from industrial wastewater or contaminated groundwater. PMID:22020474

  11. Carbonized material adsorbents for the removal of mercury from aqueous solutions

    SciTech Connect

    1996-10-01

    Charcoal in itself is porous making it an excellent material for activated charcoal manufacture. However, few studies have been conducted in harnessing its potential for adsorption purposes, especially in water treatment. This paper describes the possibility of utilizing charcoal materials from Sugi (Cryptomeria japonica) for adsorbing heavy metals like mercury from aqueous solutions of different concentrations. The effect of soaking time, pore analyses and chemical properties on the adsorption capabilities of the carbonized materials were discussed. The pH value and chemical oxygen demand (COD) monitored during the soaking period were also described.

  12. Removal of copper ions from aqueous solution by adlai shell (Coix lacryma-jobi L.) adsorbents.

    PubMed

    de Luna, Mark Daniel G; Flores, Edgar D; Cenia, Marie Chela B; Lu, Ming-Chun

    2015-09-01

    Adlai shell (Coix lacryma-jobi L.) adsorbents (ASA) were used to remove copper ions from aqueous solutions under batch conditions. The effect of physical and chemical modification of ASA on Cu(II) removal was evaluated. Results showed that the high coefficients of determination for the pseudo-second order (R(2) > 0.9999) and for the intraparticle diffusion (R(2) > 0.9843) equations indicate that the rate-determining step is a combination of pore diffusion and chemisorption at low Cu(II) concentration and boundary layer, pore diffusion and chemisorption at high Cu(II) concentration. At 298K and 100 mg L(-1) Cu(II), the computed qe and k2 values were 17.2 mg g(-1) and 0.012 g mg(-1) min(-1), respectively. The Freundlich model (R(2) > 0.9636) adequately describes the experimental data indicating heterogeneous adsorption. Overall, the results of the study demonstrate the potential of adlai shell adsorbents for the removal of heavy metals from aqueous solutions. PMID:26081160

  13. Alkaline deoxygenated graphene oxide as adsorbent for cadmium ions removal from aqueous solutions.

    PubMed

    Liu, Jun; Du, Hongyan; Yuan, Shaowei; He, Wanxia; Yan, Pengju; Liu, Zhanhong

    2015-01-01

    Alkaline deoxygenated graphene oxide (aGO) was prepared through alkaline hydrothermal treatment and used as adsorbent to remove Cd(II) ions from aqueous solutions for the first time. The characterization results of transmission electron microscopy, X-ray diffraction, Raman spectroscopy, and Fourier transform infrared (FT-IR) spectra indicate that aGO was successfully synthesized. The batch adsorption experiments showed that the adsorption kinetics could be described by the pseudo-second-order kinetic model, and the isotherms equilibrium data were well fitted with the Langmuir model. The maximum adsorption capacity of Cd(II) on aGO was 156 mg/g at pH 5 and T=293 K. The adsorption thermodynamic parameters indicated that the adsorption process was a spontaneous and endothermic reaction. The mainly adsorption mechanism speculated from FT-IR results may be attributed to the electrostatic attraction between Cd2+ and negatively charged groups (-CO-) of aGO and cation-π interaction between Cd2+ and the graphene planes. The findings of this study demonstrate the potential utility of the nanomaterial aGO as an effective adsorbent for Cd(II) removal from aqueous solutions. PMID:26038925

  14. Utilization of ground eggshell waste as an adsorbent for the removal of dyes from aqueous solution.

    PubMed

    Tsai, Wen-Tien; Hsien, Kuo-Jong; Hsu, Hsin-Chieh; Lin, Chien-Ming; Lin, Keng-Yu; Chiu, Chun-Hsiang

    2008-04-01

    The adsorption of cationic basic blue 9 and anionic acid orange 51 from aqueous solution onto the calcified eggshell (ES) and its ground eggshell powder (ESP) was carried out by varying the process parameters such as agitation speed, initial dye concentration, adsorbent mass and temperature. The adsorption potential for basic blue 9 onto ESP is far lower than that for acid orange 51, mainly due to the ionic interaction between the acid dye with the sulfonate groups and the positively charged sites on the surface of ESP. The adsorption capacity of acid orange 51 onto ES is significantly smaller than that onto ESP, which is in line with their pore properties (i.e., 1 vs. 21 m(2)/g). The experimental results showed that the adsorption process can be well described with a simple model, the pseudo-second-order model. According to the equilibrium adsorption capacity from the fitting of pseudo-second order reaction model, it was further found that the Freundlich model yields a somewhat better fit than the Langmuir model in the adsorption of acid orange 51 onto ESP. In addition, an increase in adsorption temperature from 15 to 45 degrees C significantly enhances the adsorption capacity of acid orange 51 onto ESP, revealing that the adsorption should be an endothermic or chemisorption process. From the results, it is feasible to utilize the ground eggshell waste as an effective adsorbent for removal of anionic dye from aqueous solution. PMID:17543519

  15. A novel agricultural waste adsorbent for the removal of lead (II) ions from aqueous solutions.

    PubMed

    Ibrahim, M N Mohamad; Ngah, W S Wan; Norliyana, M S; Daud, W R Wan; Rafatullah, M; Sulaiman, O; Hashim, R

    2010-10-15

    The present study explores the ability of modified soda lignin (MSL) extracted from oil palm empty fruit bunches (EFB) in removing lead (II) ions from aqueous solutions. The effect of contact time, point zero charge (pH(pzc)) and pH of the solution, initial metal ion concentration and adsorbent dosage on the removal process were investigated. Furthermore, the MSL is characterized by SEM, XRF, FT-IR and surface area analysis. Equilibrium adsorption isotherms and kinetics were investigated. The experimental data were analyzed by the Langmuir, Freundlich and Temkin models of adsorption. The kinetic data obtained at different initial concentrations were analyzed using pseudo-first-order and pseudo-second-order models. The results provide strong evidence to support the hypothesis of adsorption mechanism. PMID:20619537

  16. Preparation and characterization of ammonium-functionalized silica nanoparticle as a new adsorbent to remove methyl orange from aqueous solution

    NASA Astrophysics Data System (ADS)

    Liu, Jinshui; Ma, Shi; Zang, Lingjie

    2013-01-01

    Quaternary ammonium polyethylenimine (PEI) was successfully modified to silica nanoparticle (QPEI/SiO2) as a new adsorbent to remove methyl orange from aqueous solution. The isotherm and kinetics of dye adsorption were studied, which showed that Langmuir isotherm fit the experimental results well. The maximum adsorption capacity of QPEI/SiO2 for methyl orange is 105.4 mg/g. The equilibrium time for methyl orange adsorption onto QPEI/SiO2 was as short as 10 min, indicating that the adsorbent has a strong affinity for methyl orange. The adsorption capacities of the methyl orange are slightly influenced by the pH in the range of 3.2-9.6. The QPEI/SiO2 adsorbent can be used in the wide pH range, which is different from other adsorbent. This may attribute to the quaternary ammonium carrying positive charges in acidic and basic solution.

  17. Development of organovermiculite-based adsorbent for removing anionic dye from aqueous solution.

    PubMed

    Yu, Xubiao; Wei, Chaohai; Ke, Lin; Hu, Yun; Xie, Xiaoqi; Wu, Haizhen

    2010-08-15

    This paper reports on the development of organovermiculite-based adsorbent for removing Congo Red (CR), a model anionic dye, from aqueous solution. The organovermiculite was prepared using hexadecyl trimethylammonium bromide (HDTMAB) with variations in cation exchange capacity (CEC) and was then characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The results from the adsorption experiments showed that with the organic modification of 50, 100, and 200% CEC, the adsorption capacity of vermiculite towards CR was greatly improved from 2.6 to 74.07, 175.44 and 192.31 mg/g, respectively, at 298 K. The adsorption isotherm experiment was conducted at different temperatures (298, 308 and 318 K), and it was found that the uptake of CR increased with increasing temperature. Langmuir and Freundlich isotherm models were applied and the Langmuir model was found to fit the equilibrium data better. The adsorption kinetics was found to follow the pseudo-second-order model. In addition, various thermodynamic parameters such as changes in enthalpy, entropy, and the Gibbs free energy were calculated, showing adsorption to be an endothermic yet spontaneous process. The results indicated that the organovermiculite may be an effective adsorbent for the removal of anionic dyes from wastewater. PMID:20466486

  18. Fast removal of copper ions from aqueous solution using an eco-friendly fibrous adsorbent.

    PubMed

    Niu, Yaolan; Ying, Diwen; Li, Kan; Wang, Yalin; Jia, Jinping

    2016-10-01

    Functional PET fiber (PET-AA-CS) was prepared by oxygen-plasma pretreatment and grafting of acrylic acid (AA) and low-molecular-weight chitosan (LMCS) on the polyethylene glycol terephthalate (PET) substrate. This adsorbent was targeted for quick removal of metal ion in river pollutions with an easy recycling of the fiber after emergency processing. The fabricated PET-AA-CS was characterized by the scanning electron microscope (SEM), contact angle, fourier transform infrared (FTIR) spectra and X-ray photoelectron spectroscopy (XPS) to look into its morphology, surface functional groups, and adsorption mechanism of copper ions from the aqueous solution. The overall adsorption process of copper ions on the PET-AA-CS was pH-dependent with an optimal pH value of 5.0, at which a maximum capacity of 68.97 mg g(-1) was obtained. The result of fitting also shows that adsorption process follows the Langmuir isotherm and pseudo-second-order model. Moreover, the material shows good stability during 5 cycles of adsorption and desorption, and also shows no significant effect of co-existing ions including Ca(2+), Mg(2+), K(+), Cl(-), and et al. In general, PET-AA-CS developed in this study shows significant benefit of eco-friend and cost-efficiency for fast removal of copper ions in potential river metal pollutions comparing with traditional adsorbents. PMID:27470942

  19. Low-cost adsorbents from bio-waste for the removal of dyes from aqueous solution.

    PubMed

    Manoj Kumar Reddy, P; Mahammadunnisa, Sk; Ramaraju, B; Sreedhar, B; Subrahmanyam, Ch

    2013-06-01

    Activated carbons (ACs) were developed from bio-waste materials like rice husk and peanut shell (PS) by various physicochemical activation methods. PS char digested in nitric acid followed by treatment at 673 K resulted in high surface area up to ∼585 m(2)/g. The novelty of the present study is the identification of oxygen functional groups formed on the surface of activated carbons by infrared and X-ray photoelectron spectroscopy and quantification by using temperature programmed decomposition (TPD). Typical TPD data indicated that each activation method may lead to varying amounts of acidic and basic functional groups on the surface of the adsorbent, which may be a crucial factor in determining the adsorption capacity. It was shown that ACs developed during the present study are good adsorbents, especially for the removal of a model textile dye methylene blue (MB) from aqueous solution. As MB is a basic dye, H(2)O(2)-treated rice husk showed the best adsorption capacity, which is in agreement with the acidic groups present on the surface. Removal of the dye followed Langmuir isotherm model, whereas MB adsorption on ACs followed pseudo-second-order kinetics. PMID:23233187

  20. Exact solutions and singularities in string theory

    SciTech Connect

    Horowitz, G.T. ); Tseytlin, A.A. )

    1994-10-15

    We construct two new classes of exact solutions to string theory which are not of the standard plane wave of gauged WZW type. Many of these solutions have curvature singularities. The first class includes the fundamental string solution, for which the string coupling vanishes near the singularity. This suggests that the singularity may not be removed by quantum corrections. The second class consists of hybrids of plane wave and gauged WZW solutions. We discuss a four-dimensional example in detail.

  1. Adsorption of arsenate from aqueous solution by rice husk-based adsorbent

    NASA Astrophysics Data System (ADS)

    Khan, Taimur; Chaudhuri, Malay

    2013-06-01

    Rice husk-based adsorbent (RHBA) was prepared by burning rice husk in a muffle furnace at 400°C for 4 h and adsorption of arsenate by the RHBA from aqueous solution was examined. Batch adsorption test showed that extent of arsenate adsorption depended on contact time and pH. Equilibrium adsorption was attained in 60 min, with maximum adsorption occurring at pH 7. Equilibrium adsorption data were well described by the Freundlich isotherm model. Freundlich constants Kf and 1/n were 3.62 and 2, respectively. The RHBA is effective in the adsorption of arsenate from water and is a potentially suitable filter medium for removing arsenate from groundwater at wells or in households.

  2. Regenerable granular carbon nanotubes/alumina hybrid adsorbents for diclofenac sodium and carbamazepine removal from aqueous solution.

    PubMed

    Wei, Haoran; Deng, Shubo; Huang, Qian; Nie, Yao; Wang, Bin; Huang, Jun; Yu, Gang

    2013-08-01

    A novel granular carbon nanotubes (CNTs)/alumina (Al2O3) hybrid adsorbent with good sorption and regeneration properties was successfully prepared by mixing CNTs with surfactant Brij 35 and pseudo boehmite, followed by calcining to remove surfactant and form porous granules. Alumina binder increased the mechanical strength, hydrophilicity and porosity of the granular adsorbent, while the dispersed CNTs in the granular adsorbent were responsible for the sorption of diclofenac sodium (DS) and carbamazepine (CBZ). Scanning electron microscopy (SEM) showed that the CNTs and Al2O3 were mixed well and the porous structure was formed in the granular adsorbent. The high surface area and appropriate pore size of granular CNTs/Al2O3 adsorbent were favorable for sorption. The sorption of DS decreased with increasing solution pH, while pH had little effect on CBZ sorption. The maximum sorption capacities of CBZ and DS on the CNTs/Al2O3 adsorbent were 157.4 and 106.5 μmol/g according to the Langmuir fitting. Moreover, the spent CNTs/Al2O3 adsorbent can be thermally regenerated at 400 °C in air due to the thermal stability of CNTs. The removal of CBZ and DS changed a little in the initial reuse cycles and then kept relatively constant until tenth cycles. The adsorbed CBZ and DS were decomposed in the regeneration process. This regenerable adsorbent may find potential application in water or wastewater treatment for the removal of some micropollutants such as pharmaceuticals. PMID:23579087

  3. Polyethylenimine modified biochar adsorbent for hexavalent chromium removal from the aqueous solution.

    PubMed

    Ma, Ying; Liu, Wu-Jun; Zhang, Nan; Li, Yu-Sheng; Jiang, Hong; Sheng, Guo-Ping

    2014-10-01

    A chemical modified biochar with abundant amino groups for heavy metal removal was prepared using polyethylenimine (PEI) as a modification reagent, and used as an adsorbent for the removal of Cr(VI) from aqueous solution. The biochars before and after modification were characterized by Fourier transformed infrared spectroscopy, X-ray photoelectron spectroscopy etc. The adsorption of Cr(VI) by the modified biochar was obeyed pseudo-second-order kinetic model and Langmuir adsorption isotherm model. Its maximum adsorption capacity was 435.7 mg/g, which was much higher than that of pristine biochar (23.09 mg/g). Results also indicated that the removal of Cr(VI) by the PEI modified biochar depended on solution pH, and a low pH value was favorable for the Cr(VI) removal. The results herein revealed that the PEI modified biochar had a good potential as a suitable material for sorption and detoxification of Cr(VI) from aqueous solution. PMID:25069094

  4. Trivalent chromium removal from aqueous solutions by a sol–gel synthesized silica adsorbent functionalized with sulphonic acid groups

    SciTech Connect

    Gomez-Gonzalez, Sergio Efrain; Carbajal-Arizaga, Gregorio Guadalupe; Manriquez-Gonzalez, Ricardo; De la Cruz-Hernandez, Wencel; Gomez-Salazar, Sergio

    2014-11-15

    Highlights: • Corpuscular sulphonic acid-functionalized silica holds improved uptake of chromium. • Mesopores on adsorbent facilitate (CH{sub 3}COO){sub 2}Cr{sup +} ion uptake on sulphonate sites. • Formation of chromium acetate sulphonate complex proposed from XPS results. • Fixed bed chromium uptake results suggest potential industrial use. - Abstract: A high capacity hybrid silica adsorbent was synthesized via sol–gel processing with sulphonic acid groups as trivalent chromium complex ions chelators from aqueous solutions. The synthesis included co-condensation of tetraethoxysilane (TEOS) with 3-(mercaptopropyl)trimethoxysilane (MPS), and oxidation of thiol to sulphonic acid groups. Chromium uptake kinetic, batch and fixed-bed experiments were performed to assess the removal of this metal from aqueous solutions. {sup 13}C, {sup 29}Si CPMAS NMR, FTIR, XPS were used to characterize the adsorbent structure and the nature of chromium complexes on the adsorbent surface. Chromium maximum uptake was obtained at pH 3 (72.8 mg/g). Elemental analysis results showed ligand density of 1.48 mmol sulphonic groups/g. About 407 mL of Cr(III) solution (311 mg/L) were treated to breakthrough point reaching ≤0.06 mg/L at the effluent. These results comply with USEPA regulation for chromium concentration in drinking water (≤0.1 mg/L). The adsorbent shows potential to be used in chromium separations to the industrial level.

  5. Contact line of adsorbed colloid-polymer droplets in theory and experiment.

    PubMed

    Koning, Jesper; Hennequin, Yves; Bonn, Daniel; Indekeu, Joseph O

    2016-05-01

    The contact line between the colloid-rich bulk liquid and an adsorbed thin film in colloid-polymer mixtures (CPM) is studied by means of an interface displacement model. The interface displacement profiles are compared to laser scanning confocal microscopy (LSCM) images. The mixtures consist of poly(methylmetacrylate) (PMMA) colloids and polystyrene (PS) polymers with polymer-to-colloid size ratio q = 1.18. Based on the experimental parameters, the theoretical model predicts a contact angle for colloid-rich liquid droplets adsorbed on glass of θ∞ = 59°, assuming a contact line with infinite radius, R = ∞. When a contact-line curvature correction and a correction for the protein-limit character of the CPM are taken into account, a modest shift is obtained. The refined theory predicts θ≈ 56°. The contact angle determined visually from the LSCM images is θ≈ 30°. The model predicts a three-phase contact-line tension of τ = -1.2 × 10(-12) N (uncorrected) and τ = -2.3 × 10(-13) N (with protein-limit correction), which is physically sound both in sign and magnitude. The line tension influences the contact angle to a small extent due to the contact line curvature. The predicted width of the transition zone between the thin film and the droplet is about 2 μm. The effect of gravity is noticeable as a deformation near the middle of the droplet. PMID:27029605

  6. Hydrogen storage on palladium adsorbed graphene: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Pantha, Nurapati; Khaniya, Asim; Adhikari, Narayan Prasad

    2015-07-01

    We have performed density functional theory (DFT)-based first-principles calculations to study the stability, geometrical structures, and electronic properties of a single palladium (Pd) atom adsorbed graphene with reference to pristine graphene. The study also covers the adsorption properties of molecular hydrogen/s on the most stable Pd-graphene geometry by taking into account London dispersion forces in addition to the standard DFT calculations in the Quantum ESPRESSO package. From the analysis of estimated values of binding energy of Pd on different occupation sites (i.e., bridge, hollow, and top) of graphene supercells, the bridge site is found to be the most favorable one with the magnitudes of 1.114, 1.426, and 1.433 eV in 2×2, 3×3, and 4×4 supercells, respectively. The study of the electronic properties of Pd adsorbed graphene shows a bandgap of 45 meV, which can account for the breaking of the symmetry of the graphene structure. Regarding the gaseous (hydrogen) adsorption on Pd-adatom graphene, we checked the increasing number of molecular hydrogens (H2) from one to seven on the 3×3 supercell, and found that the adsorption energy per H2 decreases on increasing hydrogen concentration and lies within the range of 0.998-0.151 eV.

  7. Mechanism of dialkyl phthalates removal from aqueous solution using γ-cyclodextrin and starch based polyurethane polymer adsorbents.

    PubMed

    Okoli, Chukwunonso Peter; Adewuyi, Gregory Olufemi; Zhang, Qian; Diagboya, Paul N; Guo, Qingjun

    2014-12-19

    Phthalate esters have been known as potent endocrine disruptors and carcinogens; and their removal from water have been of considerable concern recently. In the present study, γ-cyclodextrin polyurethane polymer (GPP), γ-cyclodextrin/starch polyurethane copolymer (GSP), and starch polyurethane polymer (SPP) have been synthesized and characterized. Their adsorption efficiencies for the removal of dimethyl phthalate (DMP) and diethyl phthalate (DEP) from aqueous solutions were investigated. The characterization results showed the success of the synthesis. The isotherms were L-type, and both the Langmuir and Freundlich adsorption isotherm gave good fittings to the adsorption data. Adsorption mechanisms suggested that these adsorbents spontaneously adsorb phthalate molecules driven mainly by enthalpy change, and the adsorption process was attributed to multiple adsorbent-adsorbate interactions such as hydrogen bonding, π-π stacking, and pore filling. The results showed that starch and γ-cyclodextrin polyurethane polymer adsorbents have excellent potential as adsorbent materials for the removal of phthalates from the contaminated water. PMID:25263912

  8. Removal of paraquat pesticide from aqueous solutions using a novel adsorbent material based on polyacrylamide and methylcellulose hydrogels

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This research studied the characteristics of poly(acrylamide) and methylcellulose (PAAm-MC) hydrogels as a novel adsorbent material for removal of pesticide paraquat, from aqueous solution, with potential applications in curbing environmental risk from such herbicides. PAAm-MC hydrogels with differe...

  9. Analytic liquid-state theory of the interactions between colloids mediated by reversibly adsorbed polymers.

    PubMed

    Chervanyov, A I

    2014-12-28

    We develop an analytic liquid-state theory of the effective interactions induced by reversibly adsorbing polymers, acting between colloids immersed in a polymer melt. This theory is based on the polymer reference interaction site model that has no restrictions with respect to the density of the polymer system and colloid-to-polymer size ratio. By making use of the developed theory, we calculate the potential of the polymer mediated interactions as a function of the colloid radius, strength and range of the adsorption potential, and the polymer density. In addition, we investigate the behavior of the second virial coefficient as a function of the polymer density in both the colloid and nano-particle limits. We found out that the presence of the adsorption interactions significantly changes the polymer mediated forces relative to the case of the pure entropic depletion interactions, showing most pronounced difference in the case of large polymer densities and small colloid-to-polymer size ratios. The significance of the above differences is determined by the relation between the range of the adsorption potential and polymer correlation length. PMID:25554175

  10. Aquatic photolysis: photolytic redox reactions between goethite and adsorbed organic acids in aqueous solutions

    USGS Publications Warehouse

    Goldberg, M.C.; Cunningham, K.M.; Weiner, Eugene R.

    1993-01-01

    Photolysis of mono and di-carboxylic acids that are adsorbed onto the surface of the iron oxyhydroxide (goethite) results in an oxidation of the organic material and a reduction from Fe(III) to Fe(II) in the iron complex. There is a subsequent release of Fe2+ ions into solution. At constant light flux and constant solution light absorption, the factors responsible for the degree of photolytic reaction include: the number of lattice sites that are bonded by the organic acid; the rate of acid readsorption to the surface during photolysis; the conformation and structure of the organic acid; the degree of oxidation of the organic acid; the presence or absence of an ??-hydroxy group on the acid, the number of carbons in the di-acid chain and the conformation of the di-acid. The ability to liberate Fe(III) at pH 6.5 from the geothite lattice is described by the lyotropic series: tartrate>citrate> oxalate > glycolate > maleate > succinate > formate > fumarate > malonate > glutarate > benzoate = butanoate = control. Although a larger amount of iron is liberated, the series is almost the same at pH 5.5 except that oxalate > citrate and succinate > maleate. A set of rate equations are given that describe the release of iron from the goethite lattice. It was observed that the pH of the solution increases during photolysis if the solutions are not buffered. There is evidence to suggest the primary mechanism for all these reactions is an electron transfer from the organic ligand to the Fe(III) in the complex. Of all the iron-oxyhydroxide materials, crystalline goethite is the least soluble in water; yet, this study indicates that in an aqueous suspension, iron can be liberated from the goethite lattice. Further, it has been shown that photolysis can occur in a multiphase system at the sediment- water interface which results in an oxidation of the organic species and release of Fe2+ to solution where it becomes available for further reaction. ?? 1993.

  11. Sorption studies of Cr(VI) from aqueous solution using bio-char as an adsorbent.

    PubMed

    Hyder, A H M G; Begum, Shamim A; Egiebor, Nosa O

    2014-01-01

    The characteristics of sorption of hexavalent chromium (Cr(VI)) onto bio-char derived from wood chips (spruce, pine, and fir) were evaluated as a function of pH, initial Cr(VI) concentration and bio-char dosage using synthetic wastewater in batch tests. The initial Cr(VI) concentrations were varied between 10 and 500 mg/L to investigate equilibrium, kinetics, and isotherms of the sorption process. About 100% of Cr(VI) was removed at pH 2 with initial Cr(VI) concentration of 10 mg/L using 4 g of bio-char after 5 hours of sorption reaction. The maximum sorption capacity of the bio-char was 1.717 mg/g for an initial Cr(VI) concentration of 500 mg/L after 5 hours. The sorption kinetics of total Cr onto bio-char followed the second-order kinetic model. The Langmuir isotherm model provided the best fit for total Cr sorption onto bio-char. The bio-char used is a co-product of a down draft gasifier that uses the derived syngas to produce electricity. Bio-char as a low cost adsorbent demonstrated promising results for removal of Cr(VI) from aqueous solution. The findings of this study would be useful in designing a filtration unit with bio-char in a full-scale water and wastewater treatment plant for the Cr(VI) removal from contaminated waters. PMID:24901621

  12. Analysis of structure and orientation of adsorbed polymers in solution subject to a dynamic shear stress

    SciTech Connect

    Smith, G.; Baker, S.; Toprakcioglu, C.

    1996-09-01

    This is the final report of a three-year, Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Polymer-based separation techniques rely on the ability of a binding portion of the polymer to interact with a specific molecule in a solution flowing past the polymer. The location of the binding site within or out of the entangled polymer chains is thus crucial to the effectiveness of these methods. For this reason, the details of flow induced deformation of the polymer chains is important in such applications as exclusion chromatography, waste water treatment, ultrafiltration, enhanced oil recovery and microbial adhesion. Few techniques exist to examine the structure and orientation of polymeric materials, and even fewer to examine systems in a dynamic fluid flow. The goal of this project was to understand the molecular structure and orientation of adsorbed polymers with and without active binding ligands as a function of solvent shear rate, solvent power, polymer molecular weight, surface polymer coverage and heterogeneity of the surface polymer chains by neutron reflectometry in a newly designed shear cell. Geometrical effects on binding of molecules in the flow was also studied subject to the same parameters.

  13. Modified durian seed as adsorbent for the removal of methyl red dye from aqueous solutions

    NASA Astrophysics Data System (ADS)

    Ahmad, Mohd Azmier; Ahmad, Norhidayah; Bello, Olugbenga Solomon

    2015-12-01

    Mesoporous-activated carbon from durian seed (DSAC) was prepared; it was used as adsorbent for the removal of methyl red (MR) dye from aqueous solution. Textural and adsorptive characteristics of activated carbon prepared from raw durian seed (DS), char durian seed (char DS) and activated durian seed (DSAC) were studied using scanning electron microscopy, Fourier transform infra red spectroscopy, proximate analysis and adsorption of nitrogen techniques, respectively. Acidic condition favors the adsorption of MR dye molecule by electrostatic attraction. The maximum dye removal was 92.52 % at pH 6. Experimental data were analyzed by eight model equations: Langmuir, Freundlich, Temkin, Dubinin-Radushkevich, Radke-Prausnitz, Sips, Vieth-Sladek and Brouers-Sotolongo isotherms and it was found that the Freundlich isotherm model fitted the adsorption data most. Adsorption rate constants were determined using pseudo-first-order, pseudo-second-order, Elovich, intraparticle diffusion and Avrami kinetic model equations. The results clearly showed that the adsorption of MR dye onto DSAC followed pseudo-second-order kinetic model. Both intraparticle and film diffusion were involved in the adsorption process. The mean energy of adsorption calculated from D-R isotherm confirmed the involvement of physical adsorption. Thermodynamic parameters were obtained and it was found that the adsorption of MR dye onto DSAC was an endothermic and spontaneous process at the temperatures under investigation.

  14. Heterocoagulated clay-derived adsorbents for phosphate decontamination from aqueous solution.

    PubMed

    Gan, Fangqun; Luo, Yufeng; Hang, Xiaoshuai; Zhao, Hongting

    2016-01-15

    A series of nanocomposite adsorbents were prepared by heterocoagulation of negatively charged delaminated montmorillonite (Mt) and positively charged synthetic layered double hydroxide (LDH) colloids with different LDH loading amounts. The mineralogy and physicochemical properties of the resulting nanocomposites were characterized. Their potential applications for phosphate (P) removal from aqueous solution, as a function of P concentration (2.5-200 mg/L), contact time (1 min-48 h) and pH (3-10), were evaluated by using batch adsorption modes. It was found that the adsorption data could be well described by both Freundlich and Langmuir isotherm models. The maximum adsorption capacity of three different LDH heterocoagulated montmorillonites (LDH-Mts) for P removal was found to increase with LDH loadings, reaching 12.6, 16.2 and 23.3 mg/g respectively; Adsorption kinetic data revealed that 90% of adsorption onto LDH-Mts was completed within 1 h (h) and the adsorption process could be well described by the pseudo-second-order model. These results demonstrated that heterocoagulation of Mt and LDH could preserve the adsorption capacity of LDH for P and enhance the stability of both clay minerals, and LDH-Mts could be effectively used as a potential promising filtration medium for P removal. PMID:26468604

  15. Theory for Surface Structure of Electrolyte Solutions.

    NASA Astrophysics Data System (ADS)

    Nichols, Albert Loyd, III

    A theory is developed for the salt concentration profile and ion-ion correlations near surfaces of electrolyte solutions. We use the random phase approximation to study the primitive surface model employed by Onsager and Samaras, and others. In this model the chief technical complication is the correct treatment of image forces. We invent an exact rearrangement of the mathematical formulation of the problem which makes especially transparent the special case solutions (infinite dielectric constant mismatch) previously found. This reformulation guides an analytical solution for arbitrary dielectric constant mismatch between the two phases, subject to other assumptions adopted by previous workers. Similarly general results are derived for mixtures of ionic and dipolar solutes. These general results form the basis for extending our theoretical studies in several new directions. First, higher concentration corrections are investigated. It is shown that over an experimentally significant range of low concentrations for aqueous solutions the initial concentration correction to the Onsager-Samaras absorption has a negative definite sign. The theory, including concentration corrections, is compared to available computer simulation data, and close agreement is found for aqueous solutions below a few tenths molar. Second, the theory is developed to treat asymmetric electrolytes, and applied to ionic surfactants spread on water-hydrocarbon interfaces. Again, the theory accurately describes available experimental data. Third, the theory is broadened to acknowledge the solubility of the salt in both phases. It is found that this generalization changes the qualitative nature of the low concentration limiting law for the excess surface tension: the limiting behavior is changed from the (rho)ln(rho) dependence predicted by Onsager and Samaras to a more generally correct (rho)(' 1/2) dependence. Experimental data which might test this (rho)(' 1/2) behavior are not presently

  16. Adsorption of divalent copper, zinc, cadmium and lead ions from aqueous solution by waste tea and coffee adsorbents.

    PubMed

    Djati Utomo, H; Hunter, K A

    2006-01-01

    The adsorption of the divalent cations of Cu, Zn, Cd and Pb by tea leaves and coffee grounds from aqueous solutions is described. Both adsorbents exhibited strong affinity for these ions which could be described by a simple single-site equilibrium model. For coffee, the order of increasing adsorption equilibrium constant K was Cu < Pb < Zn < Cd, while for tea the opposite order was observed indicating that the adsorption sites on each adsorbent have a different chemical nature. Adsorption decreased at low pH < 4 through competition with H+ for adsorption sites, and for all metals except Cu, at high pH > 10, probably because of anion formation in the case of Zn2+ and also increased leaching of metal-binding soluble materials. The effect of metal ion concentration on the adsorptive equilibria indicated a threshold concentration above which overall adsorption became limited by saturation of the adsorption sites. Competition between two metal ions for the same sites was not observed with Cu(II) and Pb(II), however Zn(II) reacted competitively with Cd(II) binding sites on both tea and coffee. If fresh coffee or tea adsorbents were used, the fraction of metal ion taken up by the adsorbent was diminished by the competitive effects of soluble metal-binding ligands released by the tea or coffee. Experiments with coffee showed that roasting temperature controls the formation of metal ion adsorption sites for this adsorbent. PMID:16457172

  17. Removal of Acid Orange 7 from aqueous solution using magnetic graphene/chitosan: a promising nano-adsorbent.

    PubMed

    Sheshmani, Shabnam; Ashori, Alireza; Hasanzadeh, Saeed

    2014-07-01

    Magnetic graphene/chitosan (MGCh) nanocomposite was fabricated through a facile chemical route and its application as a new adsorbent for Acid Orange 7 (AO7) removal was also investigated. After synthesis, the full characterization with various techniques (FTIR, XRD, VSM, and SEM) was achieved revealing many possible interactions/forces of dye-composite system. The results showed that, benefiting from the surface property of graphene oxide, the abundant amino and hydroxyl functional groups of chitosan, and from the magnetic property of Fe3O4, the adsorbent possesses quite a good and versatile adsorption capacity to the dye under investigation, and can be easily and rapidly extracted from water by magnetic attraction. The maximum absorption capacity was reached at initial pH 3 and 120min contact time. The batch adsorption experiments showed that the adsorption of the AO7 is considerably dependent on pH of milieu, amount of adsorbent, and contact time. The adsorption kinetics and isotherms were investigated to indicate that the kinetic and equilibrium adsorption were well-described by pseudo-first order kinetic and Langmuir isotherm model, respectively. The adsorption behavior suggested that the adsorbent surface was homogeneous in nature. The study suggests that the MGCh is a promising nano adsorbent for removal of anionic azo dyes from aqueous solution. PMID:24813679

  18. Evaluation of an Adsorbent Based on Agricultural Waste (Corn Cobs) for Removal of Tyrosine and Phenylalanine from Aqueous Solutions

    PubMed Central

    Alves, Cibele C. O.; Franca, Adriana S.; Oliveira, Leandro S.

    2013-01-01

    Adsorption of phenolic amino acids, such as phenylalanine and tyrosine, is quite relevant for the production of protein hydrolysates used as dietary formulations for patients suffering from congenital disorders of amino acid metabolism, such as phenylketonuria. In this study, an adsorbent prepared from corn cobs was evaluated for the removal of tyrosine (Tyr) from both a single component solution and a binary aqueous solution with phenylalanine (Phe). The adsorption behavior of tyrosine was similar to that of phenylalanine in single component solutions, however, with a much lower adsorption capacity (14 mg g−1 for Tyr compared to 109 mg g−1 for Phe). Tyr adsorption kinetics was satisfactorily described by a pseudosecond-order model as it was for Phe. In adsorption equilibrium studies for binary mixtures, the presence of Tyr in Phe solutions favored Phe faster adsorption whereas the opposite behavior was observed for the presence of Phe in Tyr solutions. Such results indicate that, in binary systems, Phe will be adsorbed preferably to Tyr, and this is a welcome feature when employing the prepared adsorbent for the removal of Phe from protein hydrolysates to be used in dietary formulations for phenylketonuria treatment. PMID:23936863

  19. Supersaturated Electrolyte Solutions: Theory and Experiment

    NASA Technical Reports Server (NTRS)

    Izmailov, Alexander F.; Myerson, Allan S.; Na, Han-Soo

    1995-01-01

    Highly supersaturated electrolyte solutions can be prepared and studied employing an electrodynamic levitator trap (ELT) technique. The ELT technique involves containerless suspension of a microdroplet thus eliminating dust, dirt, and container walls which normally cause heterogeneous nucleation. This allows very high supersaturations to be achieved. A theoretical study of the experimental results obtained for the water activity in microdroplets of various electrolyte solutions is based on the development of the Cahn-Hilliard formalism for electrolyte solutions. In the approach suggested the metastable state for electrolyte solutions is described in terms of the conserved order parameter omega(r,t) associated with fluctuations of the mean solute concentration n(sub 0). Parameters of the corresponding Ginzburg-Landau free energy functional which defines the dynamics of metastable state relaxation are determined and expressed through the experimentally measured quantities. A correspondence of 96-99 % between theory and experiment for all solutions studied was achieved and allowed the determination of an analytical expression for the spinodal concentration n(sub spin), and its calculation for various electrolyte solutions at 298 K. The assumption that subcritical solute clusters consist of the electrically neutral Bjerrum pairs has allowed both analytical and numerical investigation of the number-size N(sub c) of nucleation monomers (aggregates of the Bjerrum pairs) which are elementary units of the solute critical clusters. This has also allowed estimations for the surface tension Alpha, and equilibrium bulk energy Beta per solute molecule in the nucleation monomers. The dependence of these properties on the temperature T and on the solute concentration n(sub 0) through the entire metastable zone (from saturation concentration n(sub sat) to spinodal n(sub spin) is examined. It has been demonstrated that there are the following asymptotics: N(sub c), = I at spinodal

  20. Density-functional theory study of interactions between water and carbon monoxide adsorbed on platinum under electrochemical conditions

    NASA Astrophysics Data System (ADS)

    Santana, Juan A.; Ishikawa, Yasuyuki

    2009-08-01

    In the study of CO poisoning of the platinum-based hydrogen anode in the polymer electrolyte fuel cell, a key issue that has eluded our understanding is the interactions of CO adsorbed on Pt surfaces and solvent H 2O. Our density-functional theory calculations reveal a new interpretation of the adsorbed state of CO and its interaction with water under electrochemical conditions, which rationalizes the observed quantitative relationship between infrared intensities for adsorbed bridging CO (bridge) and water exhibiting a high-frequency O-H stretch (ca. 3650 cm -1). The theoretical modeling indicates that the observed feature is due to a water molecule firmly hydrogen-bonded to CO (bridge).

  1. A novel magnetic adsorbent based on waste litchi peels for removing Pb(II) from aqueous solution.

    PubMed

    Jiang, Ruixue; Tian, Jiyu; Zheng, Hao; Qi, Jinqiu; Sun, Shujuan; Li, Xiaochen

    2015-05-15

    A new magnetic bioadsorbent, magnetic litchi peel (MLP), was synthesized by coating powdered litchi peel with Fe3O4, and was used for removing Pb(II) from aqueous solutions. The influencing factors, adsorption isotherms, kinetics, and thermodynamics of Pb(II) adsorption by MLP were investigated using batch assays. Optimum Pb(II) adsorption by MLP was achieved using a contact time of 120 min, an adsorbent dose of 5 g/L, and pH of 6.0. The adsorption equilibrium data conformed to the Langmuir isotherm model, yielding a maximum Pb(II) adsorption capacity of 78.74 mg/g. The adsorption kinetics for Pb(II) adsorption by MLP followed a pseudo-second-order model. The thermodynamic results suggested that Pb(II) adsorption by MLP was spontaneous and exothermic. Additionally, the magnetic adsorbent was easily and rapidly separated out of solution under an external magnetic field. PMID:25770959

  2. Effective removal of Congo red dye from aqueous solution using modified xanthan gum/silica hybrid nanocomposite as adsorbent.

    PubMed

    Ghorai, Soumitra; Sarkar, Amit Kumar; Panda, A B; Pal, Sagar

    2013-09-01

    The aim of this work is to study the feasibility of XG-g-PAM/SiO2 nanocomposite towards its potential application as high performance adsorbent for removal of Congo red (CR) dye from aqueous solution. The surface area, average pore size and total pore volume of the developed nanocomposite has been determined. The efficiency of CR dye adsorption depends on various factors like pH, temperature of the solution, equilibrium time of adsorption, agitation speed, initial concentration of dye and adsorbent dosage. It has been observed that the nanocomposite is having excellent CR dye adsorption capacity (Q0=209.205 mg g(-1)), which is considerably high. The dye adsorption process is controlled by pseudo-second order and intraparticle diffusion kinetic models. The adsorption equilibrium data correlates well with Langmuir isotherm. Desorption study indicates the efficient regeneration ability of the dye loaded nanocomposite. PMID:23896441

  3. A monopole solution in open string theory

    NASA Astrophysics Data System (ADS)

    Behrndt, K.

    1994-02-01

    We investigate a solution of the Weyl invariance conditions in open string theory in four dimensions. In the closed string sector this solution is a combination of the SU(2) Wess-Zumino-Witten model and a Liouville theory. The investigation is carried out in the σ model approach where we have coupled all massless modes (especiallyan abelian gauge field via the boundary) and tachyon fields. Neglecting all higher derivatives in the field strength we get an exact result which can be interpreted as a monopole configuration living in non-trivia space-time. The masses of both tachyon fields are quantized by cWZW. But only for massless tachyons ( cWZW = 1) the corresponding vertex operators are well defined.

  4. Textile dyes removal from aqueous solution using Opuntia ficus-indica fruit waste as adsorbent and its characterization.

    PubMed

    Peláez-Cid, A A; Velázquez-Ugalde, I; Herrera-González, A M; García-Serrano, J

    2013-11-30

    For this research, three different adsorbents, one untreated and two chemically activated, were prepared from Opuntia ficus-indica fruit waste. By the construction of adsorption isotherms, its adsorption capabilities and the viability of its use in the removal of textile basic and direct type dyes were determined. It was found that the adsorbent with the most adsorption capacity for basic dyes was the one activated with NaClO, and, for direct dyes, it was the one activated with NaOH. Langmuir and Freundlich equations isotherms were applied for the analysis of the experimental data. It was found that the Freundlich model best described the adsorption behavior. The adsorption capacity was improved when the pH of the dye solution had an acid value. The specific surface area of the adsorbents was calculated by means of methylene blue adsorption at 298 K to stay within a range between 348 and 643 m(2) g(-1). The FTIR spectroscopic characterization technique, the SEM, the point of zero charge, and the elemental analysis show the chemical and physical characteristics of the studied adsorbents, which confirm the adsorption results obtained. PMID:24071717

  5. Adsorption of Hg(II) from aqueous solutions using TiO2 and titanate nanotube adsorbents

    NASA Astrophysics Data System (ADS)

    López-Muñoz, María-José; Arencibia, Amaya; Cerro, Luis; Pascual, Raquel; Melgar, Álvaro

    2016-03-01

    Titania and titanate nanotubes were evaluated as adsorbents for the removal of Hg(II) from aqueous solution. Commercial titanium dioxide (TiO2-P25, Evonik), a synthesized anatase sample obtained by the sol-gel method (TiO2-SG) and titanate nanotubes (TNT) prepared via hydrothermal treatment were compared. Mercury adsorption was analysed by kinetic and equilibrium experiments, studying the influence of pH and the type of adsorbents. The kinetics of Hg(II) adsorption on titania and titanate nanotubes could be well described by the pseudo-second order model. It was found that the process is generally fast with small differences between adsorbents, which cannot be explained by their dissimilarities in textural properties. Equilibrium isotherm data were best fitted with the Sips isotherm model. The maximum adsorption capacities of Hg(II) were achieved with titanate nanotubes sample, whereas between both titania samples, TiO2-SG exhibited the highest mercury uptake. For all adsorbents, adsorption capacities were enhanced as pH was increased, achieving at pH 10 Hg(II) adsorption capacities of 100, 121, and 140 mg g-1 for TiO2-P25, TiO2-SG, and TNT, respectively. Differences between samples were discussed in terms of their crystalline phase composition and chemical nature of both, mercury species and surface active sites.

  6. Adsorption of phenolic compounds from aqueous solutions using carbon nanoporous adsorbent coated with polymer

    NASA Astrophysics Data System (ADS)

    Anbia, Mansoor; Ghaffari, Arezoo

    2009-09-01

    Phenolic compounds are a widespread class of water pollutants that are known to cause serious human health problems; and the demand for effective adsorbents for the removal of toxic compounds is increasing. In this work adsorption of phenol, resorcinol and p-cresol on mesoporous carbon material (CMK-1) and modified with polyaniline polymer (CMK-1/PANI) has been investigated in attempt to explore the possibility of using nanoporous carbon as an efficient adsorbent for pollutants. It was found that CMK-1/PANI exhibits significant adsorption for phenolic derivatives. Batch adsorption studies were carried out to study the effect of various parameters like adsorbent dose, pH, initial concentration and contact time. From the sorption studies it was observed that the uptake of resorcinol was higher than other phenolic derivatives. Freundlich and Langmuir adsorption isotherms were used to model the equilibrium adsorption data for phenolic compounds.

  7. Theory of surface light scattering from a fluid-fluid interface with adsorbed polymeric surfactants

    NASA Astrophysics Data System (ADS)

    Buzza, D. M. A.; Jones, J. L.; McLeish, T. C. B.; Richards, R. W.

    1998-09-01

    We present a microscopic theory for the interfacial rheology of a fluid-fluid interface with adsorbed surfactant and calculate the effect of this on surface light scattering from the interface. We model the head and tail groups of the surfactant as polymer chains, a description that becomes increasingly accurate for large molecular weight surfactants, i.e., polymeric surfactants. Assuming high surface concentrations so that we have a double-sided polymer brush monolayer, we derive microscopic scaling expressions for the surface viscoelastic constants using the Alexander-deGennes model. Our results for the surface elastic constants agree with those in the literature, while the results for the viscous constants are new. We find that four elastic constants, i.e., γ (surface tension), ɛ (dilational elasticity), κ (bending modulus), λ (coupling constant), and three viscous constants, i.e., ɛ',κ',λ' (the viscous counterparts of ɛ, κ, and λ, respectively) are required for a general description of interfacial viscoelasticity (neglecting in-plane shear). In contrast to current phenomenological models, we find (1) there is no viscous counterpart to γ, i.e., γ'≡0; (2) there are two additional complex surface constants (i.e., λ+iωλ' and κ+iωκ') due to the finite thickness of the monolayer. Excellent agreement is found comparing our microscopic theory with measurements on diblock copolymer monolayers. We further derive the dispersion relation governing surface hydrodynamic modes and the power spectrum for surface quasielastic light scattering (SQELS) for a general interface parameterized by all the surface viscoelastic constants. Limiting results are presented for (1) liquid-air interfaces; (2) liquid-liquid interfaces with ultralow γ. The significant contribution of κ in the latter case opens up the possibility for a direct measurement of κ using SQELS for polymeric surfactant monolayers. Finally, we show that the coupling constant λ can lead to

  8. Utilization of maize husk (Zea mays L.) as low-cost adsorbent in removal of iron from aqueous solution.

    PubMed

    Indah, S; Helard, D; Sasmita, A

    2016-01-01

    Adsorption of iron from aqueous solution by using maize husk (Zea mays L.) as a low-cost adsorbent was studied. Batch experiments were carried out at ambient temperature, 0.075-0.250 mm of particle size and 100 rpm of agitation speed to determine the influence of initial pH, adsorbent dose, initial concentration and contact time on the removal of iron. Langmuir and Freundlich models were applied to describe the adsorption isotherm of iron by maize husk. The results showed that optimum condition of iron removal were 4 of pH solution, 20 g/L of adsorbent dose, 10 mg/L of Fe concentration and 15 min of contact time of adsorption with 0.499 mg Fe/g maize husk of adsorption capacity. Experimental data fitted well to Langmuir's adsorption equilibrium isotherm within the concentration range studied. This study demonstrated that maize husk, which is an agricultural waste, has potential for iron removal from groundwater or other polluted waters. PMID:27332838

  9. As(V) adsorption onto nanoporous titania adsorbents (NTAs): effects of solution composition.

    PubMed

    Han, Dong Suk; Batchelor, Bill; Park, Sung Hyuk; Abdel-Wahab, Ahmed

    2012-08-30

    This study has focused on developing two nanoporous titania adsorbents (NTA) to enhance removal efficiency of adsorption process for As(V) by characterizing the effects of pH and phosphate concentration on their sorption capacities and behaviors. One type of adsorbent is a mesoporous titania (MT) solid phase and the other is group of a highly ordered mesoporous silica solids (SBA-15) that can incorporate different levels of reactive titania sorption sites. Microscopic analysis showed that Ti((25))-SBA-15 (Ti/SBA=0.25 g/g) had titania nanostructured mesopores that do not rupture the highly ordered hexagonal silica framework. However, MT has disordered, wormhole-like mesopores that are caused by interparticle porosity. Adsorption experiments showed that Ti((25))-SBA-15 had a greater sorption capacity for As(V) than did Ti((15))-SBA-15 or Ti((35))-SBA-15 and the amount of As(V) adsorbed generally decreased as pH increased. Higher removal of As(V) was observed with Ti((25))-SBA-15 than with MT at pH 4, but MT had higher removals at higher pH (7, 9.5), even though MT has a lower specific surface area. However, in the presence of phosphate, MT showed higher removal of As(V) at low pH rather than did Ti((25))-SBA-15. As expected, the NTAs showed very fast sorption kinetics, but they followed a bi-phasic sorption pattern. PMID:22727482

  10. Removal of aluminium from aqueous solutions using PAN-based adsorbents: characterisation, kinetics, equilibrium and thermodynamic studies.

    PubMed

    Aly, Zaynab; Graulet, Adrien; Scales, Nicholas; Hanley, Tracey

    2014-03-01

    Economic adsorbents in bead form were fabricated and utilised for the adsorption of Al(3+) from aqueous solutions. Polyacrylonitrile (PAN) beads, PAN powder and the thermally treated PAN beads (250 °C/48 h/Ar and 600 °C/48 h/Ar-H2) were characterised using different techniques including Fourier transform infrared spectroscopy, X-ray diffraction, specific surface analysis (Brunauer-Emmett-Teller), thermogravimetric analysis as well as scanning electron microscopy. Effects of pH, contact time, kinetics and adsorption isotherms at different temperatures were investigated in batch mode experiments. Aluminium kinetic data best fit the Lagergren pseudo-second-order adsorption model indicating a one-step, surface-only, adsorption process with chemisorption being the rate limiting step. Equilibrium adsorption data followed a Langmuir adsorption model with fairly low monolayer adsorption capacities suitable for freshwater clean-up only. Various constants including thermodynamic constants were evaluated from the experimental results obtained at 20, 40 and 60 °C. Positive values of ΔH° indicated that the adsorption of Al(3+) onto all three adsorbents was endothermic with less energy input required for PAN powder compared to PAN beads and low-temperature thermally treated PAN. Negative ΔG° values indicated that the aluminium adsorption process was spontaneous for all adsorbents examined. PMID:24297464

  11. Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene

    NASA Astrophysics Data System (ADS)

    Johll, Harman; Kang, Hway Chuan; Tok, Eng Soon

    2009-06-01

    Metal clusters have been investigated rather intensely for both fundamental and technological reasons. In this work we report the results of plane-wave density functional theory calculations of Fe, Co, and Ni adatoms and dimers adsorbed on graphene. We study both homonuclear and heteronuclear dimers, and the latter includes mixed dimers of Fe, Co, and Ni along with dimers of these elements with Pt. Our work is motivated by the fundamental interest in their configurational and magnetic properties. We calculated the adsorption site, the structure and relative stabilities of various adsorption configurations, the band structures, the atomic projected electronic density of states, and the magnetic moments of the adatoms and dimers. Contrary to previous work, our results show that adatoms bind weakly to graphene with binding energies ranging from 0.2 to 1.4 eV depending on the adsorption site and species. For both homonuclear and heteronuclear dimers the binding energies per atom are lower than the respective adatom cases, ranging from 0.1 to 0.5 eV per metal atom. The most strongly bound configurations for all the dimers studied are those with the dimer axis (nearly) perpendicular to the graphene plane and bound at the hole site. These configurations, which, to our knowledge, have not been considered in previous work, also turn out to have the largest enhancement of the magnetic moment at least for the atom farther from the graphene. The binding energies of these most strongly bound dimers are dependent on three factors, namely, the interconfigurational energy change in the dimer atom farther from graphene upon desorption, the charge transfer from the dimer to the graphene, and the adsorption site favored by the atom closer to the graphene sheet. The first factor is dominant for all the dimers studied here except for CoPt and NiPt. The relatively high electronegativity of Pt affects the character of the charge transfer from the dimer to graphene. In most of the dimers

  12. Arsenic Removal from Aqueous Solutions Using Fe3O4-HBC Composite: Effect of Calcination on Adsorbents Performance

    PubMed Central

    Baig, Shams Ali; Sheng, TianTian; Sun, Chen; Xue, XiaoQin; Tan, LiSha; Xu, XinHua

    2014-01-01

    The presence of elevated concentration of arsenic in water sources is considered to be health hazard globally. Calcination process is known to change the surface efficacy of the adsorbent. In current study, five adsorbent composites: uncalcined and calcined Fe3O4-HBC prepared at different temperatures (400°C and 1000°C) and environment (air and nitrogen) were investigated for the adsorptive removal of As(V) and As(III) from aqueous solutions determining the influence of solution's pH, contact time, temperature, arsenic concentration and phosphate anions. Characterizations from FTIR, XRD, HT-XRD, BET and SEM analyses revealed that the Fe3O4-HBC composite at higher calcination temperature under nitrogen formed a new product (fayalite, Fe2SiO4) via phase transformation. In aqueous medium, ligand exchange between arsenic and the effective sorbent site ( = FeOOH) was established from the release of hydroxyl group. Langmuir model suggested data of the five adsorbent composites follow the order: Fe3O4-HBC-1000°C(N2)>Fe3O4-HBC (uncalcined)>Fe3O4-HBC-400°C(N2)>Fe3O4-HBC-400°C(air)>Fe3O4-HBC-1000°C(air) and the maximum As(V) and As(III) adsorption capacities were found to be about 3.35 mg g−1 and 3.07 mg g−1, respectively. The adsorption of As(V) and As(III) remained stable in a wider pH range (4–10) using Fe3O4-HBC-1000°C(N2). Additionally, adsorption data fitted well in pseudo-second-order (R2>0.99) rather than pseudo-first-order kinetics model. The adsorption of As(V) and As(III) onto adsorbent composites increase with increase in temperatures indicating that it is an endothermic process. Phosphate concentration (0.0l mM or higher) strongly inhibited As(V) and As(III) removal through the mechanism of competitive adsorption. This study suggests that the selective calcination process could be useful to improve the adsorbent efficiency for enhanced arsenic removal from contaminated water. PMID:24967645

  13. Adsorbed Tween 80 is unique in its ability to improve the stability of gold nanoparticles in solutions of biomolecules

    NASA Astrophysics Data System (ADS)

    Zhao, Yuyun; Wang, Zhuo; Zhang, Wei; Jiang, Xingyu

    2010-10-01

    This report shows that, of the Tween series (Tween 20, Tween 40, Tween 60 and Tween 80) of nonionic surfactants adsorbed on gold nanoparticles (NPs), Tween 80 makes the NPs most stably dispersed in aqueous solutions with or without the presence of representative biological molecules, such as nucleic acids or proteins of different sizes, isoelectric points (pIs) and shapes. In addition, the stability of gold NPs already modified with poly(L-lysine)-graft-poly(ethylene glycol) (PLL-PEG) or hexa(ethylene glycol)-terminated undecanylthiol (HS(CH2)11EG6OH) is further improved in solutions of proteins when Tween 80 is co-adsorbed on the gold NPs. This strategy is the most effective when adsorption of Tween 80 on gold NPs precedes the coating of PLL-PEG or HS(CH2)11EG6OH on the NPs.This report shows that, of the Tween series (Tween 20, Tween 40, Tween 60 and Tween 80) of nonionic surfactants adsorbed on gold nanoparticles (NPs), Tween 80 makes the NPs most stably dispersed in aqueous solutions with or without the presence of representative biological molecules, such as nucleic acids or proteins of different sizes, isoelectric points (pIs) and shapes. In addition, the stability of gold NPs already modified with poly(L-lysine)-graft-poly(ethylene glycol) (PLL-PEG) or hexa(ethylene glycol)-terminated undecanylthiol (HS(CH2)11EG6OH) is further improved in solutions of proteins when Tween 80 is co-adsorbed on the gold NPs. This strategy is the most effective when adsorption of Tween 80 on gold NPs precedes the coating of PLL-PEG or HS(CH2)11EG6OH on the NPs. Electronic supplementary information (ESI) available: Chemical structures and physicochemical properties of nonionic surfactants of Tween series, transmission electron microscopy of gold NPs stabilized by citrate and size distribution. See DOI: 10.1039/c0nr00309c

  14. Research on the theory and application of adsorbed natural gas used in new energy vehicles: A review

    NASA Astrophysics Data System (ADS)

    Nie, Zhengwei; Lin, Yuyi; Jin, Xiaoyi

    2016-05-01

    Natural gas, whose primary constituent is methane, has been considered a convincing alternative for the growth of the energy supply worldwide. Adsorbed natural gas (ANG), the most promising methane storage method, has been an active field of study in the past two decades. ANG constitutes a safe and low-cost way to store methane for natural gas vehicles at an acceptable energy density while working at substantially low pressures (3.5-4.0 MPa), allowing for conformable store tank. This work serves to review the state-of-the-art development reported in the scientific literature on adsorbents, adsorption theories, ANG conformable tanks, and related technologies on ANG vehicles. Patent literature has also been searched and discussed. The review aims at illustrating both achievements and problems of the ANG technologies- based vehicles, as well as forecasting the development trends and critical issues to be resolved of these technologies.

  15. 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

  16. Enhanced Arsenate Removal Performance in Aqueous Solution by Yttrium-Based Adsorbents

    PubMed Central

    Lee, Sang-Ho; Kim, Kyoung-Woong; Lee, Byung-Tae; Bang, Sunbaek; Kim, Hyunseok; Kang, Hyorang; Jang, Am

    2015-01-01

    Arsenic contamination in drinking water has become an increasingly important issue due to its high toxicity to humans. The present study focuses on the development of the yttrium-based adsorbents, with basic yttrium carbonate (BYC), Ti-loaded basic yttrium carbonate (Ti-loaded BYC) and yttrium hydroxide prepared using a co-precipitation method. The Langmuir isotherm results confirmed the maximum adsorption capacity of Ti-loaded BYC (348.5 mg/g) was 25% higher than either BYC (289.6 mg/g) or yttrium hydroxide (206.5 mg/g) due to its increased specific surface area (82 m2/g) and surface charge (PZC: 8.4). Pseudo first- and second-order kinetic models further confirmed that the arsenate removal rate of Ti-loaded BYC was faster than for BYC and yttrium hydroxide. It was subsequently posited that the dominant removal mechanism of BYC and Ti-loaded BYC was the carbonate-arsenate ion exchange process, whereas yttrium hydroxide was regarded to be a co-precipitation process. The Ti-loaded BYC also displayed the highest adsorption affinity for a wide pH range (3–11) and in the presence of coexisting anionic species such as phosphate, silicate, and bicarbonate. Therefore, it is expected that Ti-loaded BYC can be used as an effective and practical adsorbent for arsenate remediation in drinking water. PMID:26516879

  17. Enhanced Arsenate Removal Performance in Aqueous Solution by Yttrium-Based Adsorbents.

    PubMed

    Lee, Sang-Ho; Kim, Kyoung-Woong; Lee, Byung-Tae; Bang, Sunbaek; Kim, Hyunseok; Kang, Hyorang; Jang, Am

    2015-10-01

    Arsenic contamination in drinking water has become an increasingly important issue due to its high toxicity to humans. The present study focuses on the development of the yttrium-based adsorbents, with basic yttrium carbonate (BYC), Ti-loaded basic yttrium carbonate (Ti-loaded BYC) and yttrium hydroxide prepared using a co-precipitation method. The Langmuir isotherm results confirmed the maximum adsorption capacity of Ti-loaded BYC (348.5 mg/g) was 25% higher than either BYC (289.6 mg/g) or yttrium hydroxide (206.5 mg/g) due to its increased specific surface area (82 m²/g) and surface charge (PZC: 8.4). Pseudo first- and second-order kinetic models further confirmed that the arsenate removal rate of Ti-loaded BYC was faster than for BYC and yttrium hydroxide. It was subsequently posited that the dominant removal mechanism of BYC and Ti-loaded BYC was the carbonate-arsenate ion exchange process, whereas yttrium hydroxide was regarded to be a co-precipitation process. The Ti-loaded BYC also displayed the highest adsorption affinity for a wide pH range (3-11) and in the presence of coexisting anionic species such as phosphate, silicate, and bicarbonate. Therefore, it is expected that Ti-loaded BYC can be used as an effective and practical adsorbent for arsenate remediation in drinking water. PMID:26516879

  18. On the theory of ionic solutions.

    PubMed

    Olivares, W; McQuarrie, D A

    1975-02-01

    One of the purposes of this paper is to assess the degree of applicability of the nonlinear Poisson-Boltzmann equation. In order to do this we compare the thermodynamic properties calculated through this equation with Monte Carlo data on 1-1 and 2-2 electrolytes described by the restricted primitive model, in which the ions are modeled by hard spheres with a coulombic potential and the solvent is modeled as a continuum dielectric medium of uniform dielectric constant epsilon. We choose Monte Carlo data rather than real experimental data since all parameters are completely specified and there is no liberty for "adjustment." Thus this serves as a definitive test. In addition, we present a simple but numerically accurate alternative approximation scheme which is not only numerically superior to the Poisson-Boltzmann equation but avoids the necessity of solving a nonlinear partial differential equation which is approximate in the first place. The new approximation scheme that is presented here is suggested by recent developments in the statistical mechanical theories of ionic solutions which are reviewed in the Introduction. Although these theories themselves yield exceedingly good comparison with experimental (Monte Carlo) data, they involve fairly advanced theoretical and mathematical techniques and do not appear to be readily solvable for other than very simple geometries. The two approximations suggested here require only the solution of the linear Debye-Hückel equation, which has been solved for a variety of systems. These two approximations are simple to apply and yield good thermodynamic properties up to concentrations of 2 M for the restricted primitive model. In addition, they have a sound theoretical foundation and are offered as a substitute for the difficult-to-solve nonlinear Poisson-Boltzmann equation. PMID:1111632

  19. Novel negatively charged hybrids. 3. Removal of Pb2+ from aqueous solution using zwitterionic hybrid polymers as adsorbent.

    PubMed

    Liu, Junsheng; Ma, Yue; Zhang, Yaping; Shao, Guoquan

    2010-01-15

    Using zwitterionic hybrid polymers as adsorbent, the adsorption kinetics and isotherm, thermodynamic parameters of Delta G, Delta H and DeltaS for the removal of Pb(2+) from aqueous solution were investigated. It is indicated that the adsorption of Pb(2+) ions on these zwitterionic hybrid polymers followed the Lagergren second-order kinetic model and Freundlich isotherm model, demonstrating that the adsorption process might be Langmuir monolayer adsorption. The negative values of Delta G and the positive values of Delta H evidence that Pb(2+) adsorption on these zwitterionic hybrid polymers is spontaneous and endothermic process in nature. Moreover, the zwitterionic hybrid polymers produced reveal relatively higher desorption efficiency in 2 mol dm(-3) aqueous HNO(3) solution, indicating that they can be recycled in industrial processes. These findings suggest that these zwitterionic hybrid polymers are the promising adsorbents for Pb(2+) removal and can be potentially applied in the separation and recovery of Pb(2+) ions from the waste chemicals and contaminated water of lead-acid rechargeable battery. PMID:19744785

  20. Strong sample solvent and viscous fingering effects on the dynamics of adsorbed solutes

    NASA Astrophysics Data System (ADS)

    Rana, Chinar; de Wit, Anne; Martin, Michel; Mishra, Manoranjan

    2013-11-01

    The pressure driven displacement flow in a porous medium with viscosity increasing in the direction of the flow leads to viscous fingering of the rear interface of finite samples. Sample solvent effects exist if the adsorption constant of solutes on the porous matrix depends on the solvent composition. A sample solvent stronger than the displacing fluid then leads to spatially variable retention of the solute initially dissolved in the sample. We investigate here the influence of these two effects, variable retention and viscosity contrast, on the dynamics of the solute. The continuity equation and Darcy's law coupled to convection-diffusion equations for the evolution of the sample and solute concentration are solved numerically to analyze the above phenomena. The sample viscosity and solute retention are assumed to depend exponentially on the concentration of a solute initially contained in the sample. The results demonstrate the development of two solute concentration zones, one of them being affected by the viscous fingering pattern. The effect of the fingering instability on the retained solute zone increases with an increase in the strength of the sample solvent. This, in turn, increases the spreading zone of the solute and delays the disengagement of the solute from the sample zone.

  1. Prediction of capacity factors for aqueous organic solutes adsorbed on a porous acrylic resin

    USGS Publications Warehouse

    Thurman, E.M.

    1978-01-01

    The capacity factors of 20 aromatic, allphatic, and allcycllc organic solutes with carboxyl, hydroxyl, amine, and methyl functional groups were determined on Amberlite XAD-8, a porous acrylic resin. The logarithm of the capacity factor, k???, correlated inversely with the logarithm of the aqueous molar solubility with significance of less than 0.001. The log k???-log solubility relationship may be used to predict the capacity of any organic solute for XAD-8 using only the solubility of the solute. The prediction is useful as a guide for determining the proper ratio of sample to column size In the preconcentration of organic solutes from water. The inverse relationship of solubility and capacity is due to the unfavorable entropy of solution of organic solutes which affects both solubility and sorption.

  2. Relation Between the Adsorbed Quantity and the Immersion Enthalpy in Catechol Aqueous Solutions on Activated Carbons

    PubMed Central

    Moreno-Piraján, Juan Carlos; Blanco, Diego; Giraldo, Liliana

    2012-01-01

    An activated carbon, CarbochemTM—PS230, was modified by chemical and thermal treatment in flow of H2, in order to evaluate the influence of the activated carbon chemical characteristics in the adsorption of the catechol. The catechol adsorption in aqueous solution was studied along with the effect of the pH solution in the adsorption process of modified activated carbons and the variation of immersion enthalpy of activated carbons in the aqueous solutions of catechol. The interaction solid-solution is characterized by adsorption isotherms analysis, at 298 K and pH 7, 9 and 11 in order to evaluate the adsorption value above and below that of the catechol pKa. The adsorption capacity of carbons increases when the solution pH decreases. The retained amount increases slightly in the reduced carbon to maximum adsorption pH and diminishes in the oxidized carbon. Similar conclusions are obtained from the immersion enthalpies, whose values increase with the solute quantity retained. In granular activated carbon (CAG), the immersion enthalpies obtained are between 21.5 and 45.7 J·g−1 for catechol aqueous solutions in a range of 20 at 1500 mg·L−1. PMID:22312237

  3. Acid effect on excited Auramine-O molecular rotor relaxations in solution and adsorbed on insulin fibrils

    NASA Astrophysics Data System (ADS)

    Simkovitch, R.; Akulov, K.; Erez, Y.; Amdursky, N.; Gepshtein, R.; Schwartz, T.; Huppert, D.

    2015-09-01

    Steady-state and time-resolved UV-Vis spectroscopy techniques were employed to study the non-radiative process of Auramine-O (AuO). We focused our attention on the ultrafast nonradiative decay of Auramine-O in water and on the acid effect on Auramine-O spectroscopy. We found that weak acids like formic acid shorten the excited-state decay times of both the emission and the transient pump-probe spectra of Auramine-O. We found three time domains in the relaxation of the excited states back to the ground state. In mixtures of acetic and formic acids, the three decay times associated with the relaxation process are shorter in the presence of formic acid in Auramine-O solutions. We qualitatively explain the very large non-radiative rate in water and in formic-acetic acid mixtures by a protic nonradiative model proposed by Sobolewski and Domcke. The steady-state emission spectrum of AuO adsorbed on insulin fibrils consists of two bands assigned to protonated and deprotonated forms and the emission intensity increases by three orders of magnitude. We conclude that the nonradiative process prevails in the liquid state, whereas when AuO is adsorbed on fibrils the nonradiative rate is reduced by three orders of magnitude and thus enables a slow ESPT process to occur.

  4. Polypyrrole/cobalt ferrite/multiwalled carbon nanotubes as an adsorbent for removing uranium ions from aqueous solutions.

    PubMed

    Liu, Qi; Zhu, Jiahui; Tan, Lichao; Jing, Xiaoyan; Liu, Jingyuan; Song, Dalei; Zhang, Hongsen; Li, Rumin; Emelchenko, G A; Wang, Jun

    2016-05-31

    A novel rod-like, dual-shell structural adsorbent of polypyrrole/cobalt ferrite/multiwalled carbon nanotubes (PPy/CoFe2O4/MWCNTs) was successfully synthesized by a hydrothermal method, which could easily separate uranium(vi) ions with an external magnetic field. The structure and morphology of PPy/CoFe2O4/MWCNTs were characterized by VSM, XRD, XPS TEM and FT-IR. The results proved that the dual-shell structure was obtained in which a shell of cobalt ferrite and polypyrrole formed around the MWCNTs core. In batch adsorption experiments, including pH, equilibrium time and temperature on uranium adsorption, were investigated. The main results show that the PPy/CoFe2O4/MWCNTs composite has a higher affinity towards the uptake of uranium(vi) from aqueous solutions. The highest adsorption capacity reached was 148.8 mg U per g at pH 7. A kinetic analysis showed that the adsorption process was best described by a pseudo-second-order kinetic model. The uranium sorption equilibrium data correlated well with the Langmuir sorption isotherm model in the thermodynamic analysis. 0.5 mol per L NaHCO3 was used as the desorbent and good adsorption properties were shown after the desorption procedures were repeated three times. Thus, PPy/CoFe2O4/MWCNTs was an excellent adsorbent for removing uranium(vi) ions. PMID:27169495

  5. Comparison of non-ideal solution theories for multi-solute solutions in cryobiology and tabulation of required coefficients.

    PubMed

    Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W

    2014-10-01

    Thermodynamic solution theories allow the prediction of chemical potentials in solutions of known composition. In cryobiology, such models are a critical component of many mathematical models that are used to simulate the biophysical processes occurring in cells and tissues during cryopreservation. A number of solution theories, both thermodynamically ideal and non-ideal, have been proposed for use with cryobiological solutions. In this work, we have evaluated two non-ideal solution theories for predicting water chemical potential (i.e. osmolality) in multi-solute solutions relevant to cryobiology: the Elliott et al. form of the multi-solute osmotic virial equation, and the Kleinhans and Mazur freezing point summation model. These two solution theories require fitting to only single-solute data, although they can make predictions in multi-solute solutions. The predictions of these non-ideal solution theories were compared to predictions made using ideal dilute assumptions and to available literature multi-solute experimental osmometric data. A single, consistent set of literature single-solute solution data was used to fit for the required solute-specific coefficients for each of the non-ideal models. Our results indicate that the two non-ideal solution theories have similar overall performance, and both give more accurate predictions than ideal models. These results can be used to select between the non-ideal models for a specific multi-solute solution, and the updated coefficients provided in this work can be used to make the desired predictions. PMID:25158101

  6. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

    NASA Astrophysics Data System (ADS)

    Müller, Moritz; Diller, Katharina; Maurer, Reinhard J.; Reuter, Karsten

    2016-01-01

    We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

  7. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111).

    PubMed

    Müller, Moritz; Diller, Katharina; Maurer, Reinhard J; Reuter, Karsten

    2016-01-14

    We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption. PMID:26772581

  8. Activated carbon prepared from yerba mate used as a novel adsorbent for removal of tannery dye from aqueous solution.

    PubMed

    Linhares, Bruno; Weber, Caroline Trevisan; Foletto, Edson Luiz; Paz, Diego Silva; Mazutti, Marcio A; Collazzo, Gabriela Carvalho

    2013-01-01

    Activated carbon prepared from yerba mate (Ilex paraguariensis) was used as adsorbent for the removal of tannery dye from aqueous solution. The activated carbon was characterized, and it showed a mesoporous texture, with surface area of 537.4 m2 g(-1). The initial dye concentration, contact time and pH influenced the adsorption capacity. The equilibrium data were in good agreement with both Langmuir and Freundlich isotherms. The adsorption kinetics of the tannery dye on activated carbon prepared from yerba mate followed a pseudo-second-order model. The adsorption process was found to be controlled by both external mass-transfer and intraparticle diffusion, but the external diffusion was the dominating process. This work highlights the potential application of activated carbon produced from yerba mate in the field of adsorption. PMID:24350496

  9. Enhanced removal of Cr(VI) from aqueous solutions using polypyrrole wrapped oxidized MWCNTs nanocomposites adsorbent.

    PubMed

    Bhaumik, Madhumita; Agarwal, Shilpi; Gupta, Vinod Kumar; Maity, Arjun

    2016-05-15

    Polypyrrole wrapped oxidized multiwalled carbon nanotubes nanocomposites (PPy/OMWCNTs NCs) were prepared via in situ chemical polymerization of pyrrole (Py) monomer in the presence of OMWCNTs using FeCl3 as oxidant for the effective removal of hexavalent chromium [Cr(VI)]. The as-prepared PPy/OMWCNTs NCs were characterized by FE-SEM, HR-TEM, ATR-FTIR, XRD, XPS and BET method. Characterization results suggested that PPy was uniformly covered on the OMWCNTs surface and resulted in enhanced specific surface area. Adsorption experiments were carried out in batch sorption mode to investigate the effect of pH, dose of adsorbent, contact time, concentration of Cr(VI) and temperature. The adsorption of Cr(VI) on the nanocomposite surface was highly pH dependent and the kinetics of the adsorption followed the pseudo-second-order model. The adsorption isotherm data were in good conformity with the Langmuir isothermal model. The maximum adsorption capacity of the PPy/OMWCNTs NCs for Cr(VI) was 294mg/g at 25°C. The calculated values of the thermodynamic parameters such as ΔG(0) (-0.237kJ/mol), ΔH(0) (13.237kJ/mol) and ΔS(0) (0.0452kJ/mol/K) revealed that the adsorption process is spontaneous, endothermic and marked with an increase in randomness at the solid-liquid interface. The presence of co-existing ions slightly affected the Cr(VI) removal efficiency of the PPy/OMWCNTs. PMID:26962976

  10. Enhanced removal of trace Cr(VI) ions from aqueous solution by titanium oxide-Ag composite adsorbents.

    PubMed

    Liu, Si Si; Chen, Yong Zhou; De Zhang, Li; Hua, Guo Min; Xu, Wei; Li, Nian; Zhang, Ye

    2011-06-15

    Titanium oxide-Ag composite (TOAC) adsorbents were prepared by a facile solution route with Ag nanoparticles being homogeneously dispersed on layered titanium oxide materials. The as-synthesized TOAC exhibited a remarkable capability for trace Cr(VI) removal from an aqueous solution, where the concentration of Cr(VI) could be decreased to a level below 0.05 mg/L within 1h. We have systematically investigated the factors that influenced the adsorption of Cr(VI), for example, the pH value of the solution, and the contact time of TOAC with Cr(VI). We found that the adsorption of Cr(VI) was strongly pH-dependent. The adsorption behavior of Cr(VI) onto TOAC fitted well the Langmuir isotherm and a maximum adsorption capacity of Cr(VI) as 25.7 mg/g was achieved. The adsorption process followed the pseudo-second-order kinetic model, which implied that the adsorption was composed of two steps: the adsorption of Cr(VI) ions onto TOAC followed by the reduction of Cr(VI) to Cr(III) by Ag nanoparticles. Our results revealed that TOAC with high capacity of Cr(VI) removal had promising potential for wastewater treatment. PMID:21514991

  11. Synthesis of magnetic adsorbents for the removal of Hg(II) from aqueous solutions

    NASA Astrophysics Data System (ADS)

    Isari, Ekavi C.; Karapanagioti, Hrissi K.; Manariotis, Ioannis D.; Werner, David

    2014-05-01

    Activated carbon (AC) is known to adsorb aqueous Hg (II). AC acts as a strong binding agent that lowers the pollutant concentration and thus, its toxicity. Another promising material in environmental applications such as metal removal is biochar (BC), which is obtained from the incomplete combustion of carbon-rich biomass under oxygen-limited conditions. A draw back of this method is that although the pollutant will be non- bioavailable for many years into sorbents, it actually remains into the system. The objective of this study was (a) to synthesize a magnetic powdered activated carbon (AC/Fe) and magnetic powdered biochar (BC/Fe) produced from commercial AC (AC1 and AC2), and biochar respectively, and (b) to evaluate the potential use of AC/Fe and BC/Fe to remove aqueous Hg(II) while being magnetically recoverable. The biochar was produced from olive seeds. The surface area, the pore volume, and the average pore size of each sorbent were determined using gas (N2) adsorption-desorption cycles and the Brunauer, Emmett, and Teller (BET) equation. Isotherms with 30 adsorption and 20 desorption points were conducted at liquid nitrogen temperature (77K). Open surface area and micropore volume were determined using t-plot method and Harkins & Jura equation. Surface area measurements resulted in values of 640 and 790 m2/g for AC1 and AC2 samples and 433 and 517 m2/g for AC1/Fe and AC2/Fe samples, respectively. The surface area BC and BC/Fe was 390 m2/g and 320 m2/g, respectively. Batch experiments with all sorbents were conducted at room temperature (25oC), at pH 5, and various initial Hg(II) concentrations, in order to compare the sorption properties of the materials. Based on the isotherm data, AC/Fe and BC/Fe seem to be effective sorbents demonstrating lower sorption capacities ranging from 50 to 75% of those of the initial materials. All these properties point to promising materials that can be effectively used for in-situ environmental remediation.

  12. Fundamental string solutions in open string field theories

    SciTech Connect

    Michishita, Yoji

    2006-02-15

    In Witten's open cubic bosonic string field theory and Berkovits' superstring field theory we investigate solutions of the equations of motion with appropriate source terms, which correspond to Callan-Maldacena solution in Born-Infeld theory representing fundamental strings ending on the D-branes. The solutions are given in order by order manner, and we show some full order properties in the sense of {alpha}{sup '} expansion. In superstring case we show that the solution is 1/2 BPS in full order.

  13. Alkali modified hydrochar of grape pomace as a perspective adsorbent of Pb(2+) from aqueous solution.

    PubMed

    Petrović, Jelena T; Stojanović, Mirjana D; Milojković, Jelena V; Petrović, Marija S; Šoštarić, Tatjana D; Laušević, Mila D; Mihajlović, Marija L

    2016-11-01

    Hydrochar produced via hydrothermal carbonization of grape pomace was considered as novel sorbent of Pb(2+) from aqueous solution. In order to enhance the adsorption capacity, hydrochar was chemically modified using 2 M KOH solution. Both materials were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction technique. Batch experiments were performed to examine the effect of sorbent dosage, pH and contact time. Obtained results showed that the KOH treatment increased the sorption capacity of hydrochar from 27.8 mg g(-1) up to 137 mg g(-1) at pH 5. Adsorption of lead on either of the materials was achieved through ion-exchange mechanism, chemisorption and Pb(2+)-π interaction. The Sips isotherm model gave the best fit with the experimental data obtained for Pb(2+) sorption using activated hydrochar. The adsorption kinetic followed a pseudo second-order model. Thermodynamic parameters implied that the Pb(2+) binding for hydrochar surface was spontaneous and exothermic process. Findings from this work suggest that the hydrothermal carbonization is a promising route for production of efficient Pb (2+) sorbents for wastewater treatment. PMID:27494605

  14. Polyaniline nanofibers as highly effective re-usable adsorbent for removal of reactive black 5 from aqueous solutions.

    PubMed

    Bhaumik, Madhumita; McCrindle, Rob I; Maity, Arjun; Agarwal, Shilpi; Gupta, Vinod Kumar

    2016-03-15

    Polyaniline nanofibers (PANI NFs) with 50-80 nm in diameter were successfully prepared at room temperature (22 °C) using ferric chloride (FeCl3) as an oxidant via a simple rapid mixing polymerization method. The prepared PANI NFs were characterized by FE-SEM, HR-TEM, BET, ATR-FTIR and by Zeta potential measurement method. The adsorption of azo dye Reactive Black 5 (RB5) onto PANI NFs from aqueous solutions was investigated. Adsorption studies were carried out at different initial dye concentrations, initial solution pH and adsorbent doses. The kinetic data fitted well with the pseudo-second-order model while the equilibrium data were satisfactorily described by the Langmuir isotherm model. The Langmuir maximum adsorption capacity of RB5 at pH 6.0 was found to be 312.5, 389.1 and 434.7 mg/g at 25 °C, 35 °C and 45 °C, respectively. Thermodynamic parameters including the Gibbs free energy (ΔG°), enthalpy (ΔH°), and entropy (ΔS°) changes indicated that the adsorption of RB5 onto PANI NFs was feasible, spontaneous, and endothermic. Moreover, desorption experiments revealed that the PANI NFs can be reused effectively for five consecutive adsorption-desorption cycles without any loss of its original capacity. PMID:26771507

  15. Study of Hg(II) species removal from aqueous solution using hybrid ZnCl2-MCM-41 adsorbent

    NASA Astrophysics Data System (ADS)

    Raji, F.; Pakizeh, M.

    2013-10-01

    A novel ZnCl2-MCM-41 adsorbent was prepared by method of solvent dispersion in toluene and characterized using XRD, N2 adsorption-desorption, FTIR and TGA techniques. The synthesized ZnCl2-MCM-41 sorbent possessed high specific surface area (602.3 m2 g-1), narrow pore size distribution (2.37 nm) and total pore volume (0.46 cm3 g-1). The hybrid sorbent was applied for the removal of Hg(II) from aqueous solution under different experimental conditions by varying contact time, initial concentration of Hg(II), pH, presence of interfering ions and solution temperature. It was found that amount of Hg(II) sorption increased with enhancement of Hg(II) initial concentration, contact time and pH but decreased as the temperature increased. Optimum conditions obtained were 20 °C, pH 10 and contact time of 30 min. Effects of foreign anions and cations on Hg(II) removal were studied and it was found that chloride ion affected strongly on adsorption. For experimental data the Langmuir isotherm showed a better fit and maximum adsorption capacity was obtained 204.1 mg g-1 for an initial concentration range 2-50 mg L-1. From the D-R isotherm, the mean free energy was calculated as 9.128 kJ mol-1 indicating that the sorption of Hg(II) was taken place by chemical reaction.

  16. Facile preparation of magnetic separable powdered-activated-carbon/Ni adsorbent and its application in removal of perfluorooctane sulfonate (PFOS) from aqueous solution.

    PubMed

    Liang, Xuanqi; Gondal, Mohammed A; Chang, Xiaofeng; Yamani, Zain H; Li, Nianwu; Lu, Hongling; Ji, Guangbin

    2011-01-01

    The main aim of this study was to synthesize magnetic separable Nickel/powdered activated carbon (Ni/PAC) and its application as an adsorbent for removal of PFOS from aqueous solution. In this work, the synthesized adsorbent using simple method was characterized by using X-ray diffractionometer (XRD), surface area and pore size analyzer, vibrating sample magnetometer (VSM), and high resolution transmission electron microscope (HRTEM). The surface area, pore volume and pore size of synthesized PAC was 1521.8 m(2)g(-1), 0.96 cm(3)g(-1), 2.54 nm, respectively. Different kinetic models: the pseudo-first-order model, the pseudo-second-order model, and three adsorption isotherms--Langmuir, Freundlich and Temkin--were applied to study the sorption kinetics and isothermal behavior of PFOS onto the surface of an as-prepared adsorbent. The rate constant using the pseudo-second-order model for removal of 150 ppm PFOS was estimated as 8.82×10(-5) and 1.64×10(-4) for PAC and 40% Ni/PAC, respectively. Our results demonstrated that the composite adsorbents exhibited a clear magnetic hysteretic behavior, indicating the potential practical application in magnetic separation of adsorbents from aqueous solution phase as well. PMID:21961696

  17. Magnetic adsorbents for the removal of Hg (II) and phenanthrene from aqueous solutions

    NASA Astrophysics Data System (ADS)

    Isari, Ekavi; Karapanagioti, Hrissi K.; Manariotis, Ioannis D.; Werner, David

    2015-04-01

    Activated carbon (AC) acts as a strong binding agent that lowers the pollutant concentration and, thus its toxicity. Another promising sorbent material in environmental applications is biochar (BC) which is obtained from the incomplete combustion of carbon-rich biomass under oxygen-limited conditions. Both of these materials could be used as soil or sediment amendments that would lower the toxicity in the aqueous phase. A draw back of this technique is that although the pollutant will remain non- bioavailable for many years being sorbed into these sorbents, it actually stays into the system. The objective of this study was (a) to synthesize a magnetic powdered activated carbon (AC/Fe) and magnetic powdered biochar (BC/Fe) produced from commercial AC1 and AC2 samples and biochar respectively and (b) to evaluate the potential use of AC/Fe and BIO/Fe to remove aqueous Hg (II) or phenanthrene while being magnetically recoverable. The BC was produced from olive pomace. The surface area, the pore volume, and the average pore size of each sorbent were determined using gas (N2) adsorption-desorption cycles and the Brunauer, Emmett, and Teller (BET) equation. Isotherms with 30 adsorption and 20 desorption points were conducted at liquid nitrogen temperature (77K). Open surface area and micropore volume were determined using t-plot method and Harkins & Jura equation. For both AC/Fe, surface area measurements resulted in 66% those of corresponding AC. For BC/Fe, the surface area was 82% that of BC. Batch experiments with all sorbent samples and mercury solutions were conducted at room temperature (25oC) and at pH 5 in order to compare the sorption properties of the materials. Similar tests were performed with phenanthrene solutions. Based on mercury isotherm data, AC/Fe and BC/Fe are effective sorbents but with lower sorption capacity compared to the initial materials (50-75% lower). All these properties point to promising materials that can effectively be used for in

  18. Solid / solution interaction: The effect of carbonate alkalinity on adsorbed thorium

    NASA Astrophysics Data System (ADS)

    LaFlamme, Brian D.; Murray, James W.

    1987-02-01

    Elevated activities of dissolved Th have been found in Soap Lake, an alkaline lake in Eastern Washington. Dissolved 232Th ranges from less than 0.001 to 4.9 dpm/L compared to about 1.3 × 10 -5 dpm/ L in sea water. The enhanced activity in the lake coincides with an increase in carbonate alkalinity. Experiments were conducted to evaluate the effect of pH, ionic strength and carbonate alkalinity on Th adsorption on goethite. Thorium (10 -13 M total) in the presence of 5.22 mg/L α-FeOOH and 0.1 M NaNO 3 has an adsorption edge from pH 2-5. At pH 9.0 ± 0.6 the percent Th absorbed on the solid began to decrease from 100% at 100 meq/L carbonate alkalinity and exhibited no adsorption above 300 meq/L. The experimental data were modeled to obtain the intrinsic adsorption equilibrium constants for Th hydrolysis species. These adsorption constants were incorporated in the model to interpret the observed effect of carbonate alkalinity on Th adsorption. There are two main effects of the alkalinity. To a significant degree the decrease in Th adsorption is due to competition of HCO -3 and CO 2-3 ions for surface sites. Dissolved Th carbonate complexes also contribute to the increase of Th in solution.

  19. Prediction of the speciation of alkaline earths adsorbed on mineral surfaces in salt solutions

    NASA Astrophysics Data System (ADS)

    Sverjensky, Dimitri A.

    2006-05-01

    Despite the fact that the bulk compositions of most low temperature natural surface waters, groundwaters, and porewaters are heavily influenced by alkaline earths, an understanding of the development of proton surface charge in the presence of alkaline earth adsorption on the surfaces of minerals is lacking. In particular, models of speciation at the mineral-water interface in systems involving alkaline earths need to be established for a range of different minerals. In the present study, X-ray standing wave results for Sr 2+ adsorption on rutile as a tetranuclear complex [Fenter, P., Cheng, L., Rihs, S., Machesky, M., Bedyzk, M.D., Sturchio, N.C., 2000. Electrical double-layer structure at the rutile-water interface as observed in situ with small-period X-ray standing waves. J. Colloid Interface Sci.225, 154-165] are used as constraints for all the alkaline earths in surface complexation simulations of proton surface charge, metal adsorption, and electrokinetic experiments referring to wide ranges of pH, ionic strength, surface coverage, and type of oxide. The tetranuclear reaction 4>SOH+M+H2O=(>SOH)2(>SO-)2_M(OH)++3H+ predominates for the large cations Sr 2+ and Ba 2+ (and presumably Ra 2+), consistent with X-ray results. In contrast, the mononuclear reaction >SOH+M+H2O=>SO-_M(OH)++2H+ predominates for the much smaller Mg 2+ (and presumably Be 2+), with minor amounts of the tetranuclear reaction. Both reaction types appear to be important for the intermediate size Ca 2+. For all the alkaline earths on all oxides, the proportions of the different reaction types vary systematically as a function of pH, ionic strength, and surface coverage. The application of Born solvation and crystal-chemical theory enables estimation of the equilibrium constants of adsorption of all the alkaline earths on all oxides. On high dielectric constant solids (rutile, magnetite, manganese dioxide), where the solvation contribution is negligable, ion adsorption correlates with crystal

  20. M Theory Solution to the Hierarchy Problem

    SciTech Connect

    Acharya, Bobby; Bobkov, Konstantin; Kane, Gordon; Kumar, Piyush; Vaman, Diana

    2006-11-10

    An old idea for explaining the hierarchy is strong gauge dynamics. We show that such dynamics also stabilizes the moduli in M theory compactifications on manifolds of G{sub 2} holonomy without fluxes. This gives stable vacua with softly broken supersymmetry, grand unification, and a distinctive spectrum of TeV and sub-TeV sparticle masses.

  1. Characterization of H3PO4-Treated Rice Husk Adsorbent and Adsorption of Copper(II) from Aqueous Solution

    PubMed Central

    Zheng, Ru; Zhao, Jiaying; Ma, Fang; Zhang, Yingchao; Meng, Qingjuan

    2014-01-01

    Rice husk, a surplus agricultural byproduct, was applied to the sorption of copper from aqueous solutions. Chemical modifications by treating rice husk with H3PO4 increased the sorption ability of rice husk for Cu(II). This work investigated the sorption characteristics for Cu(II) and examined the optimum conditions of the sorption processes. The elemental compositions of native rice husk and H3PO4-treated rice husk were determined by X-ray fluorescence (XRF) analysis. The scanning electron microscopic (SEM) analysis was carried out for structural and morphological characteristics of H3PO4-treated rice husk. The surface functional groups (i.e., carbonyl, carboxyl, and hydroxyl) of adsorbent were examined by Fourier Transform Infrared Technique (FT-IR) and contributed to the adsorption for Cu(II). Adsorption isotherm experiments were carried out at room temperature and the data obtained from batch studies fitted well with the Langmuir and Freundlich models with R2 of 0.999 and 0.9303, respectively. The maximum sorption amount was 17.0358 mg/g at a dosage of 2 g/L after 180 min. The results showed that optimum pH was attained at pH 4.0. The equilibrium data was well represented by the pseudo-second-order kinetics. The percentage removal for Cu(II) approached equilibrium at 180 min with 88.9% removal. PMID:24678507

  2. Nanoscaled zero valent iron/graphene composite as an efficient adsorbent for Co(II) removal from aqueous solution.

    PubMed

    Xing, Min; Wang, Jianlong

    2016-07-15

    A magnetic graphene, i.e., nanoscaled zero valent iron/graphene (0FG) composite, was prepared, characterized and applied for the removal of Co(II) from aqueous solution. The magnetic graphene (0FG) was synthesized through reduction of graphene oxide (GO) and ferrous ions by potassium borohydride. The kinetics and isotherms of Co(II) adsorption onto 0FG were investigated. The mechanism for Co(II) removal was proposed based on the Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS) and the X-ray absorption fine structure (XAFS) analysis. The results showed that pseudo second-order models and the Freundlich isotherm model fitted well with the data obtained. The adsorption capacity of 0FG was calculated from the Langmuir isotherm, which was 65.58, 101.60 and 134.27mg/g at 10, 20 and 30°C, respectively. Thermodynamic parameters suggested that the adsorption process was endothermic and spontaneous. Co(2+) was stabilized by γ-FeOOH/γ-Fe2O3/Fe3O4 on the surface of graphene sheets, forming CoFe2O4-like nanocrystals. The coordination numbers and interatomic distances indicated that Co(2+) mainly occupied the octahedral site, while pseudo-tetrahedral coordination may occur by dehydroxylation of Co(O,OH)6. Magnetic graphene is a potential adsorbent for Co(2+) removal. PMID:27115333

  3. A novel modified graphene oxide/chitosan composite used as an adsorbent for Cr(VI) in aqueous solutions.

    PubMed

    Zhang, Li; Luo, Hanjin; Liu, Peipei; Fang, Wei; Geng, Junjie

    2016-06-01

    A novel adsorbent for removal of hexavalent chromium (Cr(VI)) from aqueous solutions has been successfully prepared by modifying graphene oxide/chitosan composite with disodium ethylenediaminetetraacetate (EDTA-2Na) (GEC). This modified composite was characterized by various technologies; including scanning electron microscopy (SEM), Transmission Electron Microscopy (TEM), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Batch adsorption experiments were carried out to evaluate the adsorption of Cr(VI) by GEC under different conditions. The results indicate that the adsorption of Cr(VI) on GEC was highly pH-dependent, with the highest adsorption capacity (86.17mg/g) occurring at pH 2. The kinetics of adsorption exhibited pseudo-second-order behavior. The adsorption data were well described by the Freundlich isotherm model. The adsorption capacity increased with increasing temperature. The calculated thermodynamic parameters indicate that the adsorption is a spontaneous, endothermic and feasible process. The further regeneration experiments showed the adsorption capacity of GEC for Cr(VI) decreased 5% after 7 times reuse, indicating the potential of the as-prepared material for practical application. PMID:26993532

  4. Stationary axially symmetric solutions in Brans-Dicke theory

    NASA Astrophysics Data System (ADS)

    Kirezli, Pınar; Delice, Özgür

    2015-11-01

    Stationary, axially symmetric Brans-Dicke-Maxwell solutions are reexamined in the framework of the Brans-Dicke (BD) theory. We see that, employing a particular parametrization of the standard axially symmetric metric simplifies the procedure of obtaining the Ernst equations for axially symmetric electrovacuum spacetimes for this theory. This analysis also permits us to construct a two parameter extension in both Jordan and Einstein frames of an old solution generating technique frequently used to construct axially symmetric solutions for BD theory from a seed solution of general relativity. As applications of this technique, several known and new solutions are constructed including a general axially symmetric BD-Maxwell solution of Plebanski-Demianski with vanishing cosmological constant, i.e., the Kinnersley solution and general magnetized Kerr-Newman-type solutions. Some physical properties and the circular motion of test particles for a particular subclass of Kinnersley solution, i.e., a Kerr-Newman-NUT-type solution for BD theory, are also investigated in some detail.

  5. Abstract framework for the theory of statistical solutions

    NASA Astrophysics Data System (ADS)

    Bronzi, A. C.; Mondaini, C. F.; Rosa, R. M. S.

    2016-06-01

    An abstract framework for the theory of statistical solutions is developed for general evolution equations, extending the theory initially developed for the three-dimensional incompressible Navier-Stokes equations. The motivation for this concept is to model the evolution of uncertainties on the initial conditions for systems which have global solutions that are not known to be unique. Both concepts of statistical solution in trajectory space and in phase space are given, and the corresponding results of existence of statistical solution for the associated initial value problems are proved. The wide applicability of the theory is illustrated with the very incompressible Navier-Stokes equations, a reaction-diffusion equation, and a nonlinear wave equation, all displaying the property of global existence of weak solutions without a known result of global uniqueness.

  6. Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene

    PubMed Central

    Borck, Øyvind; Gunnarsson, Linda; Lydmark, Pär

    2016-01-01

    To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group explores methods for filtrating hazardous and otherwise unwanted molecules from drinking water, for example by adsorption in active carbon filters. In this project, the students use graphene as an idealized model for active carbon, and estimate the energy of adsorption of the methylbenzene toluene on graphene with the help of the atomic-scale calculational method density functional theory. In this process the students develop an insight into applied quantum physics, a topic usually not taught at this educational level, and gain some experience with a couple of state-of-the-art calculational tools in materials research. PMID:27505418

  7. The stability and electronic structure of lithium adsorbed in triplet form of (5.0) carbon nanotubes and (5.0) boron nitrogen nanotubes: Density functional theory studies

    NASA Astrophysics Data System (ADS)

    Li, Ke Jing; Shao, Qing Yi; Zhang, Juan; Yao, Xin Hua

    2016-07-01

    Using density functional theory (DFT), we have investigated the stability and electronic structure of lithium (Li) adsorbed in triplet form of (5.0) carbon nanotubes (CNTs) and (5.0) boron nitrogen nanotubes (BNNTs). We have mainly found that three (5.0) tubes are covalently connected. The triplet form is an energetically stable semiconductor. Li atom can be chemically adsorbed in the triplet form of nanotubes (NTs). Meanwhile, upon the adsorption of Li, the triplet form convert into metal. Hence, the triplet form can improve reactivity and sensitivity of NTs to Li significantly.

  8. Scaled-particle theory analysis of cylindrical cavities in solution.

    PubMed

    Ashbaugh, Henry S

    2015-04-01

    The solvation of hard spherocylindrical solutes is analyzed within the context of scaled-particle theory, which takes the view that the free energy of solvating an empty cavitylike solute is equal to the pressure-volume work required to inflate a solute from nothing to the desired size and shape within the solvent. Based on our analysis, an end cap approximation is proposed to predict the solvation free energy as a function of the spherocylinder length from knowledge regarding only the solvent density in contact with a spherical solute. The framework developed is applied to extend Reiss's classic implementation of scaled-particle theory and a previously developed revised scaled-particle theory to spherocylindrical solutes. To test the theoretical descriptions developed, molecular simulations of the solvation of infinitely long cylindrical solutes are performed. In hard-sphere solvents classic scaled-particle theory is shown to provide a reasonably accurate description of the solvent contact correlation and resulting solvation free energy per unit length of cylinders, while the revised scaled-particle theory fitted to measured values of the contact correlation provides a quantitative free energy. Applied to the Lennard-Jones solvent at a state-point along the liquid-vapor coexistence curve, however, classic scaled-particle theory fails to correctly capture the dependence of the contact correlation. Revised scaled-particle theory, on the other hand, provides a quantitative description of cylinder solvation in the Lennard-Jones solvent with a fitted interfacial free energy in good agreement with that determined for purely spherical solutes. The breakdown of classical scaled-particle theory does not result from the failure of the end cap approximation, however, but is indicative of neglected higher-order curvature dependences on the solvation free energy. PMID:25974499

  9. Preliminary assessment of the performance of oyster shells and chitin materials as adsorbents in the removal of saxitoxin in aqueous solutions

    PubMed Central

    2012-01-01

    Background This study evaluated the adsorption capacity of the natural materials chitin and oyster shell powder (OSP) in the removal of saxitoxin (STX) from water. Simplified reactors of adsorption were prepared containing 200 mg of adsorbents and known concentrations of STX in solutions with pH 5.0 or 7.0, and these solutions were incubated at 25°C with an orbital shaker at 200 RPM. The adsorption isotherms were evaluated within 48 hours, with the results indicating a decrease in STX concentrations in different solutions (2–16 μg/L). The kinetics of adsorption was evaluated at different contact times (0–4320 min) with a decrease in STX concentrations (initial concentration of 10 μg/L). The sampling fractions were filtered through a membrane (0.20 μm) and analyzed with high performance liquid chromatography to quantify the STX concentration remaining in solution. Results Chitin and OSP were found to be efficient adsorbents with a high capacity to remove STX from aqueous solutions within the concentration limits evaluated (> 50% over 18 h). The rate of STX removal for both adsorbents decreased with contact time, which was likely due to the saturation of the adsorbing sites and suggested that the adsorption occurred through ion exchange mechanisms. Our results also indicated that the adsorption equilibrium was influenced by pH and was not favored under acidic conditions. Conclusions The results of this study demonstrate the possibility of using these two materials in the treatment of drinking water contaminated with STX. The characteristics of chitin and OSP were consistent with the classical adsorption models of linear and Freundlich isotherms. Kinetic and thermodynamic evaluations revealed that the adsorption process was spontaneous (ΔGads < 0) and favorable and followed pseudo-second-order kinetics. PMID:22892158

  10. Comparison between Brazilian agro-wastes and activated carbon as adsorbents to remove Ni(II) from aqueous solutions.

    PubMed

    Dotto, Guilherme Luiz; Meili, Lucas; de Souza Abud, Ana Karla; Tanabe, Eduardo Hiromitsu; Bertuol, Daniel Assumpção; Foletto, Edson Luiz

    2016-01-01

    This research was performed to find an alternative, low-cost, competitive, locally available and efficient adsorbent to treat nickel (Ni) containing effluents. For this purpose, several Brazilian agro-wastes like sugarcane bagasse (SCB), passion fruit wastes (PFW), orange peel (OP) and pineapple peel (PP) were compared with an activated carbon (AC). The adsorbents were characterized. Effects of fundamental factors affecting the adsorption were investigated using batch tests. Kinetic and equilibrium studies were performed using conventional models. It was verified that the adsorption was favored at pH of 6.0 for all agro-wastes, being dependent of the Ni speciation, point of zero charge and surface area of the adsorbents. The Ni removal percentage was in the following order: SCB > OP > AC > PFW > PP. From the kinetic viewpoint, the Elovich model was appropriate to fit the Ni adsorption onto SCB, while for the other adsorbents, the pseudo-first-order model was the most suitable. For all adsorbents, the Langmuir model was the more adequate to represent the equilibrium data, being the maximum adsorption capacities of 64.1 mg g(-1), 60.7 mg g(-1), 63.1 mg g(-1), 48.1 mg g(-1) and 64.3 mg g(-1) for SCB, PFW, OP, PP and AC, respectively. These results indicated that mainly SCB and OP can be used as alternative adsorbents to treat Ni containing effluents. PMID:27232408

  11. Resonance Raman Spectra of o-Safranin Dye, Free and Adsorbed on Silver Nanoparticles: Experiment and Density Functional Theory Calculation.

    PubMed

    Ricci, Marilena; Platania, Elena; Lofrumento, Cristiana; Castellucci, Emilio M; Becucci, Maurizio

    2016-07-14

    The properties of o-Safranin (SO) dye in the first electronic excited state were studied with combined experimental and theoretical methods. The electronic absorption spectra of SO molecules are measured in water solution and in the presence of silver nanoparticles. The normal Raman (NRS) and resonance Raman (RR) spectra of solid SO and the surface enhanced Raman (SERS) and surface enhanced resonance Raman (SE[R]RS) spectra of SO adsorbed on silver nanoparticles are measured at different excitation energies. The enhancement factors for selected vibrational bands of the RR, SERS, and SE[R]RS spectra of SO have been obtained with respect to the NRS spectra of the solid after a careful evaluation of the experimental conditions. The data furnished useful information on the excited electronic states and the interactions of SO with silver nanoparticles. The experimental results are discussed on the basis of DFT and TD-DFT calculations (B3LYP/6-311+G(d,p)) on the isolated SO molecule. PMID:27139691

  12. Equilibrium adsorption isotherm studies of Cu (II) and Co (II) in high concentration aqueous solutions on Ag-TiO2-modified kaolinite ceramic adsorbents

    NASA Astrophysics Data System (ADS)

    Ajenifuja, E.; Ajao, J. A.; Ajayi, E. O. B.

    2016-03-01

    Photocatalytic ceramic adsorbents were prepared from locally sourced kaolinite clay minerals for the removal of copper and cobalt ions from high concentration aqueous solutions. The minerals were treated with mild acid before modification using silver nanoparticles sources and titanium-oxide nanoparticles. Batch adsorption experiment was carried out on the targeted ions and the results were analyzed by Langmuir and Freundlich equation at different concentrations (100-1000 mg/l). As-received raw materials do not exhibit any adsorption capacity. However, the adsorption isotherms for modified kaolinite clay ceramic adsorbents could be fitted well by the Langmuir model for Cu2+ and Co2+ with correlation coefficient (R) of up to 0.99705. The highest and lowest monolayer coverage (q max) were 93.023 and 30.497 mg/g for Cu2+ and Co2+, respectively. The separation factor (R L ) was less than one (<1), indicating that the adsorption of metal ions on modified ceramic adsorbent is favorable. The highest adsorbent adsorption capacity (K f ) and intensity (n) constants obtained from Freundlich model are 14.401 (Cu2+ on KLN-T) and 6.057 (Co2+ on KLN-T).

  13. Novel tannin-based adsorbent in removing cationic dye (Methylene Blue) from aqueous solution. Kinetics and equilibrium studies.

    PubMed

    Sánchez-Martín, J; González-Velasco, M; Beltrán-Heredia, J; Gragera-Carvajal, J; Salguero-Fernández, J

    2010-02-15

    Natural tannin-based adsorbent has been prepared on the basis of the gelification of Quebracho bark extract. The resulting product, Quebracho Tannin Gel (QTG) was tested as cationic dye adsorbent with Methylene Blue (MB). Kinetics of adsorption process were studied out and a period of 15 days was determined for reaching equilibrium. The influences of pH and temperature were evaluated. As pH or temperature raise q capacity of QTG increases. Theoretical modelization of dye-QTG adsorption was carried out by multiparametric adjustment according to Langmuir's hypothesis. Values of the k(l1), k(l2) and activation energies were calculated. PMID:19782466

  14. Kerr-Newman solution in modified teleparallel theory of gravity

    NASA Astrophysics Data System (ADS)

    Nashed, Gamal G. L.

    2015-11-01

    A nondiagonal tetrad field having six unknown functions plus an angle Φ, which is a function of the radial coordinate r, azimuthal angle θ and the polar angle ϕ, is applied to the charged field equations of modified teleparallel theory of gravity. A special nonvacuum solution is derived with three constants of integration. The tetrad field of this solution is axially symmetric and its scalar torsion is constant. The associated metric of the derived solution gives Kerr-Newman spacetime. We have shown that the derived solution can be described by a local Lorentz transformations plus a diagonal tetrad field that is the square root of the Kerr-Newman metric. We show that any solution of general relativity (GR) can be a solution in f(T) under certain conditions.

  15. Site blocking effects on adsorbed polyacrylamide conformation

    NASA Astrophysics Data System (ADS)

    Brotherson, Brett A.

    The use of polymers as flocculating additives is a common practice in many manufacturing environments. However, exactly how these polymers interact with surfaces is relatively unknown. One specific topic which is thought to be very important to flocculation is an adsorbed polymer's conformation. Substantial amounts of previous work, mainly using simulations, have been performed to elucidate the theory surrounding adsorbed polymer conformations. Yet, there is little experimental work which directly verifies current theory. In order to optimize the use of polymer flocculants in industrial applications, a better understanding of an adsorbed polymer's conformation on a surface beyond theoretical simulations is necessary. This work looks specifically at site blocking, which has a broad impact on flocculation, adsorption, and surface modification, and investigated its effects on the resulting adsorbed polymer conformation. Experimental methods which would allow direct determination of adsorbed polymer conformational details and be comparable with previous experimental results were first determined or developed. Characterization of an adsorbed polymer's conformation was then evaluated using dynamic light scattering, a currently accepted experimental technique to examine this. This commonly used technique was performed to allow the comparison of this works results with past literature. Next, a new technique using atomic force microscopy was developed, building on previous experimental techniques, to allow the direct determination of an adsorbed polymer's loop lengths. This method also was able to quantify changes in the length of adsorbed polymer tails. Finally, mesoscopic simulation was attempted using dissipative particle dynamics. In order to determine more information about an adsorbed polymer's conformation, three different environmental factors were analyzed: an adsorbed polymer on a surface in water, an adsorbed polymer on a surface in aqueous solutions of varying

  16. Solution of coupled and singular perturbation methods using duality theory.

    NASA Technical Reports Server (NTRS)

    Chan, W. L.; Leininger, G. G.

    1973-01-01

    Dual variational techniques developed by Chan and Leininger (1972) are summarized, and duality theory in the form of the Complementary Variational Principle is employed to provide a suboptimal measure for the singular and epsilon-coupled perturbation methods proposed by Kokotovic and Cruz. The suboptimal measure is independent of any a priori knowledge of the optimal solution, thereby providing an absolute estimate of the performance loss rather than an estimate relative to the unknown optimal solution.

  17. A novel reusable nanocomposite adsorbent, xanthated Fe3O4-chitosan grafted onto graphene oxide, for removing Cu(II) from aqueous solutions

    NASA Astrophysics Data System (ADS)

    Liu, Jinshui; Liu, Wenxiu; Wang, Yiru; Xu, Meijiao; Wang, Bin

    2016-03-01

    Novel nanocomposites of xanthated Fe3O4-chitosan grafted onto graphene oxide (xanthated Fe3O4-CS-GO) were successfully synthesized for the first time using an amidation reaction. The xanthated Fe3O4-CS-GO was used to remove Cu(II) from aqueous solutions. The xanthated Fe3O4-CS-GO was characterized using scanning electron microscopy, Fourier transform infrared spectroscopy, X-ray diffractometry, and energy dispersive X-ray spectroscopy. The Cu(II) adsorption isotherms for the xanthated Fe3O4-CS-GO fitted the Langmuir isotherm model. The maximum Cu(II) adsorption capacity of the xanthated Fe3O4-CS-GO was 426.8 mg g-1, which is much higher than the maximum adsorption capacities of other adsorbents that have been described in the literature. This was attributed to xanthated Fe3O4-CS-GO having abundant functional groups. The xanthated Fe3O4-CS-GO could be regenerated using ethylene diamine tetraacetic acid, and could easily be removed from a liquid using an external magnetic field. These features would allow secondary pollution of the environment to be avoided more easily than is the case for other adsorbents. Cu(II) was adsorbed from aqueous solutions quickly and efficiently by the xanthated Fe3O4-CS-GO complex, suggesting that xanthated Fe3O4-CS-GO may be an ideal candidate for removing Cu(II) from wastewater.

  18. Theory for the solvation of nonpolar solutes in water.

    PubMed

    Urbic, T; Vlachy, V; Kalyuzhnyi, Yu V; Dill, K A

    2007-11-01

    We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water. PMID:17994825

  19. Theory for the solvation of nonpolar solutes in water

    NASA Astrophysics Data System (ADS)

    Urbic, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.

    2007-11-01

    We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water.

  20. In situ, time-resolved reflectance spectroscopy in the microsecond domain: oxidation of adsorbed carbon monoxide on polycrystalline pt microelectrodes in aqueous solutions.

    PubMed

    Shi, Ping; Fromondi, Iosif; Scherson, Daniel A

    2006-12-01

    The dynamics of the electrooxidation of adsorbed CO, COads, on polycrystalline Pt microelectrodes has been examined in CO-saturated 0.5 M H2SO4 and 0.5 M HClO4 aqueous solutions, using in situ, time-resolved, normalized differential reflectance spectroscopy lambda = 633 nm). Attention was focused on the unique dependence of COads oxidation on the potential at which the adsorbed full CO monolayer is assembled (i.e., hydrogen adsorption/desorption vs the double-layer region) using both fast linear scan voltammetry and potential step techniques. As evidenced from the data collected, COads oxidation at a fixed potential proceeds at slower rates when the monolayer is formed in the double- layer region compared to when it is formed in the hydrogen adsorption/desorption region. Possible explanations for this effect are discussed. PMID:17129007

  1. Inflationary solutions in the nonminimally coupled scalar field theory

    NASA Astrophysics Data System (ADS)

    Koh, Seoktae; Kim, Sang Pyo; Song, Doo Jong

    2005-08-01

    We study analytically and numerically the inflationary solutions for various type scalar potentials in the nonminimally coupled scalar field theory. The Hamilton-Jacobi equation is used to deal with nonlinear evolutions of inhomogeneous spacetimes and the long-wavelength approximation is employed to find the homogeneous solutions during an inflation period. The constraints that lead to a sufficient number of e-folds, a necessary condition for inflation, are found for the nonminimal coupling constant and initial conditions of the scalar field for inflation potentials. In particular, we numerically find an inflationary solution in the new inflation model of a nonminimal scalar field.

  2. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions

    PubMed Central

    Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

    2016-01-01

    The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter. PMID:26731550

  3. Advancements to the theory of free solution electrophoresis of polyelectrolytes

    NASA Astrophysics Data System (ADS)

    McCormick, Laurette

    Capillary electrophoresis (CE) is the workhorse of countless analytical laboratories and is used routinely in various industries including pharmaceutical, forensic and clinical applications. Basically, CE is a method for separating charged molecular species in a buffer-filled capillary by the application of an electric field; the analytes move from one end of the capillary to the detector at the other end at speeds determined by their charge, size and shape. Generally, in free solution CE uniformly charged polyelectrolytes (such as DNA) are free-draining, meaning that their speed is independent of their size. Hence, until recently, a gel or other sieving medium has been necessary for the separation of polyelectrolytes; however, modifying uniformly charged polymers on the molecular level, via conjugation to uncharged polymers, allows for separation in free solution CE. In this thesis, advancements to the theory of free solution electrophoresis of polyelectrolytes, in particular, to the theories for two new free solution electrophoresis methods relying on conjugation, are presented. The first method, called End Labelled Free Solution Electrophoresis (ELFSE), can be used to sequence DNA, a negatively charged polymer in solution. Two different means of improving the resolution of ELFSE are predicted, one based on the molecular end effect, the other based on using a controlled electro-osmotic flow. In addition, a theory for the segregation of the DNA and label coils in ELFSE is presented. The second method is called Free Solution Conjugate Electrophoresis (FSCE); it allows for characterization of a sample of neutral polymers differing in length. The relevant theory, developed herein, elucidates how to accurately determine the molar mass distribution of the sample through FSCE measurements. In addition, supporting theories are developed that clarify the correct equation for the diffusion coefficient of molecules undergoing free solution electrophoresis, as well as

  4. Adsorbent phosphates

    NASA Technical Reports Server (NTRS)

    Watanabe, S.

    1983-01-01

    An adsorbent which uses as its primary ingredient phosphoric acid salts of zirconium or titanium is presented. Production methods are discussed and several examples are detailed. Measurements of separating characteristics of some gases using the salts are given.

  5. Thermodynamic properties of fluids from Fluctuation Solution Theory

    SciTech Connect

    O'Connell, J.P.

    1990-01-01

    Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested.

  6. Thermodynamic properties of fluids from Fluctuation Solution Theory

    SciTech Connect

    O`Connell, J.P.

    1990-12-31

    Fluctuation Theory develops exact relations between integrals of molecular correlation functions and concentration derivatives of pressure and chemical potential. These quantities can be usefully correlated, particularly for mechanical and thermal properties of pure and mixed dense fluids and for activities of strongly nonideal liquid solutions. The expressions yield unique formulae for the desirable thermodynamic properties of activity and density. The molecular theory origins of the flucuation properties, their behavior for systems of technical interest and some of their successful correlations will be described. Suggestions for fruitful directions will be suggested.

  7. On big crunch solutions in Prokushkin-Vasiliev theory

    NASA Astrophysics Data System (ADS)

    Iazeolla, Carlo; Raeymaekers, Joris

    2016-01-01

    We construct simple solutions of three-dimensional higher spin gravity interacting with matter in which only the scalar and spin-two fields are excited. They preserve Lorentz symmetry and are similar to the four-dimensional solutions constructed by Sezgin and Sundell, with the difference that the additional twisted sectors of the three-dimensional theory are excited. Furthermore, the three-dimensional system contains an extra parameter λ which allows us to vary the mass of the scalar. Among other reasons, the resulting solutions are interesting for the holographic study of cosmological singularities: they describe the growth of a Coleman-De Luccia bubble in anti-de Sitter space, ending in a big crunch singularity. We initiate the holographic study of these solutions, finding evidence for their interpretation within a multi-trace deformation which renders the dual field theory unstable. The limit λ → 0 is particularly interesting as it captures effects of a running coupling in a large- N interacting fermion model. We also propose a generalization of our solutions, consisting of a dressing with Lorentz-invariant projectors. This additional sector remains non-trivial when the scalar field is turned off.

  8. Magnetotail equilibrium theory - The general three-dimensional solution

    NASA Technical Reports Server (NTRS)

    Birn, J.

    1987-01-01

    The general magnetostatic equilibrium problem for the geomagnetic tail is reduced to the solution of ordinary differential equations and ordinary integrals. The theory allows the integration of the self-consistent magnetotail equilibrium field from the knowledge of four functions of two space variables: the neutral sheet location, the total pressure, the magnetic field strength, and the z component of the magnetic field at the neutral sheet.

  9. Stability of spherically symmetric solutions in modified theories of gravity

    SciTech Connect

    Seifert, Michael D.

    2007-09-15

    In recent years, a number of alternative theories of gravity have been proposed as possible resolutions of certain cosmological problems or as toy models for possible but heretofore unobserved effects. However, the implications of such theories for the stability of structures such as stars have not been fully investigated. We use our 'generalized variational principle', described in a previous work [M. D. Seifert and R. M. Wald, Phys. Rev. D 75, 084029 (2007)], to analyze the stability of static spherically symmetric solutions to spherically symmetric perturbations in three such alternative theories: Carroll et al.'s f(R) gravity, Jacobson and Mattingly's 'Einstein-aether theory', and Bekenstein's TeVeS theory. We find that in the presence of matter, f(R) gravity is highly unstable; that the stability conditions for spherically symmetric curved vacuum Einstein-aether backgrounds are the same as those for linearized stability about flat spacetime, with one exceptional case; and that the 'kinetic terms' of vacuum TeVeS theory are indefinite in a curved background, leading to an instability.

  10. Dual of the Janus solution: An interface conformal field theory

    NASA Astrophysics Data System (ADS)

    Clark, A. B.; Freedman, D. Z.; Karch, A.; Schnabl, M.

    2005-03-01

    We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys., JHEPFG, 1029-8479 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L' which is the fourth descendent of the primary TrX{IXJ} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformal symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g2YM, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g2YMN, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.

  11. BOOK REVIEW: Classical Solutions in Quantum Field Theory Classical Solutions in Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Mann, Robert

    2013-02-01

    Quantum field theory has evolved from its early beginnings as a tool for understanding the interaction of light with matter into a rather formidable technical paradigm, one that has successfully provided the mathematical underpinnings of all non-gravitational interactions. Over the eight decades since it was first contemplated the methods have become increasingly more streamlined and sophisticated, yielding new insights into our understanding of the subatomic world and our abilities to make clear and precise predictions. Some of the more elegant methods have to do with non-perturbative and semiclassical approaches to the subject. The chief players here are solitons, instantons, and anomalies. Over the past three decades there has been a steady rise in our understanding of these objects and of our ability to calculate their effects and implications for the rest of quantum field theory. This book is a welcome contribution to this subject. In 12 chapters it provides a clear synthesis of the key developments in these subjects at a level accessible to graduate students that have had an introductory course to quantum field theory. In the author's own words it provides both 'a survey and an overview of this field'. The first half of the book concentrates on solitons--kinks, vortices, and magnetic monopoles--and their implications for the subject. The reader is led first through the simplest models in one spatial dimension, into more sophisticated cases that required more advanced topological methods. The author does quite a nice job of introducing the various concepts as required, and beginning students should be able to get a good grasp of the subject directly from the text without having to first go through the primary literature. The middle part of the book deals with the implications of these solitons for both cosmology and for duality. While the cosmological discussion is quite nice, the discussion on BPS solitons, supersymmetry and duality is rather condensed. It is

  12. Fast, selective adsorption of Cu{sup 2+} from aqueous mixed metal ions solution using 1,4,7-triazacyclononane modified SBA-15 silica adsorbent (SBA-TACN)

    SciTech Connect

    Tapaswi, Pradip Kumar; Moorthy, Madhappan Santha; Park, Sung Soo; Ha, Chang-Sik

    2014-03-15

    A new SBA-15 supported 1,4,7-triazacyclononane modified mesoporous silica adsorbent (SBA-TACN) has been synthesized using post grafting route and has thoroughly been characterized by small angle X-ray scattering (SAXS), N{sub 2} adsorption–desorption measurements, Fourier-transform infrared (FT-IR), solid-state {sup 29}Si MAS and {sup 13}C CP MAS NMR spectroscopy, transmission electron (TEM) and scanning electron microscopy (SEM), elemental analysis (EA) and thermogravimetric analysis (TGA). The synthesized material shows excellent copper (II) ion adsorption selectivity at pH 5 in mixed metal ion solution containing Cu{sup 2+}, Cr{sup 3+}, Ni{sup 2+}, Co{sup 2+} and Li{sup +}. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. Possible adsorption mechanism of metal ions on SBA-TACN has been discussed. The adsorbent can be readily regenerated by HNO{sub 3}–NH{sub 3} treatment. -- Graphical abstract: A new SBA-15 supported 1,4,7-triazacyclononane (TACN) modified mesoporous silica (SBA-TACN) adsorbent has been developed which shows excellent selectivity in Cu{sup 2+} adsorption from aqueous mixed metal ion solutions at pH 5. The copper ion adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. The adsobent is stable enough to be used atleast for three cycles. Highlights: • Synthesis of a new TACN modified mesoporous silica SBA-15 type adsorbent. • The density of 1,4,7-triazacyclononane on SBA-15 is 1.22 mmol/g. • First report on the selective Cu{sup 2+} adsorption by TACN modified mesoporous silica. • Cu{sup 2+} adsorption capacity of the SBA-TACN can reach a maximum value of 0.67 mmol/g. • Potential candidate for selective removal of Cu{sup 2+} from contaminated water samples.

  13. Traveling wave solution of the Reggeon field theory

    SciTech Connect

    Peschanski, Robi

    2009-05-15

    We identify the nonlinear evolution equation in impact-parameter space for the 'Supercritical Pomeron' in Reggeon field theory as a two-dimensional stochastic Fisher-Kolmogorov-Petrovski-Piscounov equation. It exactly preserves unitarity and leads in its radial form to a high-energy traveling wave solution corresponding to a 'universal' behavior of the impact-parameter front profile of the elastic amplitude; its rapidity dependence and form depend only on one parameter, the noise strength, independently of the initial conditions and of the nonlinear terms restoring unitarity. Theoretical predictions are presented for the three typical distinct regimes corresponding to zero, weak, and strong noise.

  14. 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. PMID:19295102

  15. Sorption performance and mechanism of a sludge-derived char as porous carbon-based hybrid adsorbent for benzene derivatives in aqueous solution.

    PubMed

    Kong, Lingjun; Xiong, Ya; Sun, Lianpeng; Tian, Shuanghong; Xu, Xianyan; Zhao, Cunyuan; Luo, Rongshu; Yang, Xin; Shih, Kaimin; Liu, Haiyang

    2014-06-15

    A porous sludge-derived char was prepared by a new one-step pyrolytic process with citric acid-ZnCl2 mixed fabricating-pore agents. The sludge-derived char was confirmed to be a hierarchically porous hybrid adsorbent containing-elemental carbon, -highly carbonized organic species and -inorganic ash with a great surface area of 792.4m(2)g(-1). It was used as a carbon-based hybrid adsorbent for four benzene derivatives including 4-chlorophenol, phenol, benzoic acid and 4-hydroxylbenzoic acid in aqueous solution. Results showed that their sorption isotherms were nonlinear at low concentrations and linear at high concentrations. The sorption performance could be described by a multiple sorption model (QT=QA+KPCe). The order of these partition sorption coefficients (KP) of these benzene derivatives was consistent with their octanol-water partition coefficients (logKow), but those saturated amounts (QA) were inconsistent with their logKow. The inconstancy was found to be considerably dependent on the preferential interaction of benzoic acid with SiO2 in the sludge-derived char. Quantum theoretical calculation confirmed that the preferential interaction was attributed to the formation of hydrogen bonds (1.61 and 1.69Å) and new Si-O bonds (1.83 and 1.87Å) between the carboxyl of benzoic acid and the SiO2 surface in the sorption process. PMID:24793296

  16. Geometry and topology of bubble solutions from gauge theory

    NASA Astrophysics Data System (ADS)

    Chen, Heng-Yu; Correa, Diego H.; Silva, Guillermo A.

    2007-07-01

    We study how geometrical and topological aspects of certain (1)/(2)-BPS type IIB supergravity solutions are captured by the N=4 super Yang-Mills gauge theory in the AdS/CFT context. The type IIB solutions are completely characterized by arbitrary droplets in a plane and we consider, in particular, concentric droplets. We probe the dual (1)/(2)-BPS operators of the gauge theory with single traces and extract their one-loop anomalous dimensions. The action of the one-loop dilatation operator can be reformulated as the Hamiltonian of a bosonic lattice. The operators defining the Hamiltonian encode the topology of the droplet. The axial symmetry of the droplets turns out to be essential for obtaining the spectrum of the Hamiltonians. In appropriate BMN limits, the near-BPS spectrum reproduces the spectrum of near-BPS string excitations propagating along each individual edge of the droplet of the dual geometric background. We also study semiclassical regimes for the Hamiltonians. We show that, for droplets having disconnected constituents, the Hamiltonian admits different complimentary semiclassical descriptions, each one replicating the semiclassical description for closed strings extending in each of the constituents.

  17. A chelating ion exchanger for gallium recovery from alkaline solution using 5-palmitoyl-8-hydroxyquinoline immobilized on a nonpolar adsorbent

    SciTech Connect

    Filik, H.; Apak, R.

    1998-06-01

    The recently developed method of gallium recovery from alkaline solution by alkanoyl oxine/chloroform extraction has been improved by immobilizing palmitoyl oxine on hydrophobic macroporous styrene-divinylbenzene copolymer Amberlite XAD-2 and passing the GA-containing alkaline solution of pH 13.5 through the synthesized resin column. The developed column showed reasonable efficiency after successive passages, and the selectivity of Ga over Al was very high, suggesting the utilizibility of the method in Ga recovery from the basic aluminate liquor of the Bayer process. The Ga capacity of the oxine-based resin was 3.94 {micro}mol/g. Two mg Ga retained on 10 g resin could be eluted with 25 mL of 2 N HCl at a throughput rate of 2 mL/min. The developed process has prospective use in Ga separation from Al in a strongly alkaline solution.

  18. Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces

    NASA Astrophysics Data System (ADS)

    Ruiz, Victor G.; Liu, Wei; Tkatchenko, Alexandre

    2016-01-01

    Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure methods that are able to capture both covalent and noncovalent interactions in a reliable manner. In order to tackle this problem, we have developed a method within density-functional theory (DFT) to model screened van der Waals interactions (vdW) for atoms and molecules on surfaces (the so-called DFT+vdWsurf method). The relatively high accuracy of the DFT+vdWsurf method in the calculation of both adsorption distances and energies, as well as the high degree of its reliability across a wide range of adsorbates, indicates the importance of the collective electronic effects within the extended substrate for the calculation of the vdW energy tail. We examine in detail the theoretical background of the method and assess its performance for adsorption phenomena including the physisorption of Xe on selected close-packed transition metal surfaces and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Au(111). We also address the performance of DFT+vdWsurf in the case of non-close-packed surfaces by studying the adsorption of Xe on Cu(110) and the interfaces formed by the adsorption of a PTCDA monolayer on the Ag(111), Ag(100), and Ag(110) surfaces. We conclude by discussing outstanding challenges in the modeling of vdW interactions for studying atomic and molecular adsorbates on inorganic substrates.

  19. Theory and applications of refractive index-based optical microscopy to measure protein mass transfer in spherical adsorbent particles.

    PubMed

    Bankston, Theresa E; Stone, Melani C; Carta, Giorgio

    2008-04-25

    This work provides the theoretical foundation and a range of practical application examples of a recently developed method to measure protein mass transfer in adsorbent particles using refractive index-based optical microscopy. A ray-theoretic approach is first used to predict the behavior of light traveling through a particle during transient protein adsorption. When the protein concentration gradient in the particle is sharp, resulting in a steep refractive index gradient, the rays bend and intersect, thereby concentrating light in a sharp ring that marks the position of the adsorption front. This behavior is observed when mass transfer is dominated by pore diffusion and the adsorption isotherm is highly favorable. Applications to protein cation-exchange, hydrophobic interaction, and affinity adsorption are then considered using, as examples, the three commercial, agarose-based stationary phases SP-Sepharose-FF, Butyl Sepharose 4FF, and MabSelect. In all three cases, the method provides results that are consistent with measurements based on batch adsorption and previously published data confirming its utility for the determination of protein mass transfer kinetics under a broad range of practically relevant conditions. PMID:18353343

  20. Conformational changes of adsorbed proteins

    NASA Astrophysics Data System (ADS)

    Allen, Scott

    2005-03-01

    The adsorption of bovine serum albumin (BSA) and pepsin to gold surfaces has been studied using surface plasmon resonance (SPR). Proteins are adsorbed from solution onto a gold surface and changes in the conformation of the adsorbed proteins are induced by changing the buffer solution. We selected pH and ionic strength values for the buffer solutions that are known from our circular dichroism measurements to cause conformational changes of the proteins in bulk solution. We find that for both BSA and pepsin the changes in conformation are impeded by the interaction of the protein with the gold surface.

  1. Application of longan shell as non-conventional low-cost adsorbent for the removal of cationic dye from aqueous solution

    NASA Astrophysics Data System (ADS)

    Wang, Ya; Zhu, Lin; Jiang, Haitao; Hu, Fang; Shen, Xiangqian

    2016-04-01

    With simple physical treatment, adsorption potential of longan shell for the methylene blue (MB) from aqueous solution was studied as a low-cost material under the conditions of adsorbent dosage (1-6 g/L), initial solution pH (2-12), contact time (5-180 min), temperature (293, 313, 313 K) and initial dye concentration (100-500 mg/L). The SEM images and FTIR spectra of longan shell before and after dye adsorption were analyzed to understand the adsorption process of MB onto longan shell. The kinetic data and the equilibrium data were simulated by different kinetic and isotherm models, respectively. The results showed that the adsorption process was well described by the pseudo-second-order kinetic model, and the experimental equilibrium data were better fit to Langmuir equation than Freundlich equation with the maximum adsorption capacity of 141.04 mg/g. In addition, main activation parameters (Ea, ΔH#, ΔS# and ΔG#) and thermodynamic parameters (ΔG°, ΔH° and ΔS°) of the absorption process were also determined.

  2. Application of longan shell as non-conventional low-cost adsorbent for the removal of cationic dye from aqueous solution.

    PubMed

    Wang, Ya; Zhu, Lin; Jiang, Haitao; Hu, Fang; Shen, Xiangqian

    2016-04-15

    With simple physical treatment, adsorption potential of longan shell for the methylene blue (MB) from aqueous solution was studied as a low-cost material under the conditions of adsorbent dosage (1-6 g/L), initial solution pH (2-12), contact time (5-180 min), temperature (293, 313, 313 K) and initial dye concentration (100-500 mg/L). The SEM images and FTIR spectra of longan shell before and after dye adsorption were analyzed to understand the adsorption process of MB onto longan shell. The kinetic data and the equilibrium data were simulated by different kinetic and isotherm models, respectively. The results showed that the adsorption process was well described by the pseudo-second-order kinetic model, and the experimental equilibrium data were better fit to Langmuir equation than Freundlich equation with the maximum adsorption capacity of 141.04 mg/g. In addition, main activation parameters (E(a), ΔH(#), ΔS(#) and ΔG(#)) and thermodynamic parameters (ΔG°, ΔH° and ΔS°) of the absorption process were also determined. PMID:26878356

  3. Low-energy electron diffraction and density functional theory study of potassium adsorbed on Pb(1 0 0)

    NASA Astrophysics Data System (ADS)

    Huang, Y.-T.; Diehl, R. D.; Pulkkinen, A.; Pussi, K.

    2015-09-01

    Alkali metal adsorption systems provide important models for chemisorption. Low-energy electron diffraction experiments and density functional theory calculations were carried out for the adsorption of potassium on Pb(1 0 0). The stable structure for all submonolayer coverages was found to be the commensurate c(2   ×   2) structure, with potassium atoms located in substitutional sites in the top substrate layer. This structure is temperature activated and occurs for adsorption or annealing of the film above 200 K. This finding is consistent with an earlier theory that proposed that for substrates with low energies of vacancy formation, substitutional structures can be the most stable. The structural and vibrational parameters deduced from the experiment are in agreement with the calculated values, and these values fit well into and add to the database of alkali metal adsorption properties.

  4. Low-energy electron diffraction and density functional theory study of potassium adsorbed on Pb(1 0 0).

    PubMed

    Huang, Y-T; Diehl, R D; Pulkkinen, A; Pussi, K

    2015-09-01

    Alkali metal adsorption systems provide important models for chemisorption. Low-energy electron diffraction experiments and density functional theory calculations were carried out for the adsorption of potassium on Pb(1 0 0). The stable structure for all submonolayer coverages was found to be the commensurate c(2   ×   2) structure, with potassium atoms located in substitutional sites in the top substrate layer. This structure is temperature activated and occurs for adsorption or annealing of the film above 200 K. This finding is consistent with an earlier theory that proposed that for substrates with low energies of vacancy formation, substitutional structures can be the most stable. The structural and vibrational parameters deduced from the experiment are in agreement with the calculated values, and these values fit well into and add to the database of alkali metal adsorption properties. PMID:26202693

  5. Solution of the dilaton problem in open bosonic string theories

    SciTech Connect

    Bern, Z. ); Dunbar, D.C. )

    1991-01-01

    One of the most remarkable features of string theories is that they seem to provide a framework for a consistent theory of quantum gravity which is unified with all other forces. String theories fall into the two basic, a priori equally interesting, categories of open and closed string theories. For the past five years virtually all attention has been focused on purely closed string theories even though the reincarnation of string theory began with the discovery of anomaly cancellation and finiteness in the Green-Schwarz open superstring. It is the authors' purpose in this essay to rekindle interest in open string theories as potential theories of nature, including gravity. All string theories naively contain a massless dilaton which couples with the strength of gravity in direct violation of experiment. They present a simple mechanism for giving the dilaton a mass in unoriented open bosonic string theories.

  6. Chirality transfer from gold nanocluster to adsorbate evidenced by vibrational circular dichroism

    PubMed Central

    Dolamic, Igor; Varnholt, Birte; Bürgi, Thomas

    2015-01-01

    The transfer of chirality from one set of molecules to another is fundamental for applications in chiral technology and has likely played a crucial role for establishing homochirality on earth. Here we show that an intrinsically chiral gold cluster can transfer its handedness to an achiral molecule adsorbed on its surface. Solutions of chiral Au38(2-PET)24 (2-PET=2-phenylethylthiolate) cluster enantiomers show strong vibrational circular dichroism (VCD) signals in vibrations of the achiral adsorbate. Density functional theory (DFT) calculations reveal that 2-PET molecules adopt a chiral conformation. Chirality transfer from the cluster to the achiral adsorbate is responsible for the preference of one of the two mirror images. Intermolecular interactions between the adsorbed molecules on the crowded cluster surface seem to play a dominant role for the phenomena. Such chirality transfer from metals to adsorbates likely plays an important role in heterogeneous enantioselective catalysis. PMID:25960309

  7. Application of acidic treated pumice as an adsorbent for the removal of azo dye from aqueous solutions: kinetic, equilibrium and thermodynamic studies

    PubMed Central

    2012-01-01

    Colored effluents are one of the important environment pollution sources since they contain unused dye compounds which are toxic and less-biodegradable. In this work removal of Acid Red 14 and Acid Red 18 azo dyes was investigated by acidic treated pumice stone as an efficient adsorbent at various experimental conditions. Removal of dye increased with increase in contact time and initial dye concentration, while decreased for increment in solution temperature and pH. Results of the equilibrium study showed that the removal of AR14 and AR18 followed Freundlich (r2>0.99) and Langmuir (r2>0.99) isotherm models. Maximum sorption capacities were 3.1 and 29.7 mg/g for AR 14 and AR18, namely significantly higher than those reported in the literature, even for activated carbon. Fitting of experimental data onto kinetic models showed the relevance of the pseudo-second order (r2>0.99) and intra-particle diffusion (r2>0.98) models for AR14 and AR18, respectively. For both dyes, the values of external mass transfer coefficient decreased for increasing initial dye concentrations, showing increasing external mass transfer resistance at solid/liquid layer. Desorption experiments confirmed the relevance of pumice stone for dye removal, since the pH regeneration method showed 86% and 89% regeneration for AR14 and AR18, respectively. PMID:23369579

  8. Application of acidic treated pumice as an adsorbent for the removal of azo dye from aqueous solutions: kinetic, equilibrium and thermodynamic studies.

    PubMed

    Samarghandi, Mohammad Reza; Zarrabi, Mansur; Sepehr, Mohammad Noori; Amrane, Abdeltif; Safari, Gholam Hossein; Bashiri, Saied

    2012-01-01

    Colored effluents are one of the important environment pollution sources since they contain unused dye compounds which are toxic and less-biodegradable. In this work removal of Acid Red 14 and Acid Red 18 azo dyes was investigated by acidic treated pumice stone as an efficient adsorbent at various experimental conditions. Removal of dye increased with increase in contact time and initial dye concentration, while decreased for increment in solution temperature and pH. Results of the equilibrium study showed that the removal of AR14 and AR18 followed Freundlich (r2>0.99) and Langmuir (r2>0.99) isotherm models. Maximum sorption capacities were 3.1 and 29.7 mg/g for AR 14 and AR18, namely significantly higher than those reported in the literature, even for activated carbon. Fitting of experimental data onto kinetic models showed the relevance of the pseudo-second order (r2>0.99) and intra-particle diffusion (r2>0.98) models for AR14 and AR18, respectively. For both dyes, the values of external mass transfer coefficient decreased for increasing initial dye concentrations, showing increasing external mass transfer resistance at solid/liquid layer. Desorption experiments confirmed the relevance of pumice stone for dye removal, since the pH regeneration method showed 86% and 89% regeneration for AR14 and AR18, respectively. PMID:23369579

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

    PubMed

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

    2014-11-01

    The adsorption from aqueous solution of imidazolium, pyrrolidinium and pyridinium based bromide ionic liquids (ILs) having different alkyl chain lengths was investigated on two types of microporous activated carbons: a fabric and a granulated one, well characterized in terms of surface chemistry by "Boehm" titrations and pH of point of zero charge measurements and of porosity by N2 adsorption at 77 K and CO2 adsorption at 273 K. The influence of cation type, alkyl chain length and adsorbate size on the adsorption properties was analyzed by studying kinetics and isotherms of eight different ILs using conductivity measurements. Equilibrium studies were carried out at different temperatures in the range [25-55 °C]. The incorporation of ILs on the AC porosity was studied by N2 adsorption-desorption measurements at 77 K. The experimental adsorption isotherms data showed a good correlation with the Langmuir model. Thermodynamic studies indicated that the adsorption of ILs onto activated carbons was an exothermic process, and that the removal efficiency increased with increase in alkyl chain length, due to the increase in hydrophobicity of long chain ILs cations determined with the evolution of the calculated octanol-water constant (Kow). The negative values of free energies indicated that adsorption of ILs with long chain lengths having hydrophobic cations was more spontaneous at the investigated temperatures. PMID:24929502

  10. Removal of zinc(II) ion by graphene oxide (GO) and functionalized graphene oxide-glycine (GO-G) as adsorbents from aqueous solution: kinetics studies

    NASA Astrophysics Data System (ADS)

    Najafi, F.

    2015-05-01

    The main purpose of this study is to explain the absorption of zinc from aqueous solution by grapheme oxide and functionalized grapheme oxide with glycine as the adsorbent surface. For confirmed functionalized graphene oxide, the glycine amino group was added to the surface of graphene oxide. The effects of the initial concentration of Zn(II) ions and contact time were studied. Results showed that with increasing initial concentration of Zn(II) ions, the adsorption capacity increased. The adsorption capacity did not show a large change after 50 min; therefore, for the study of kinetic parameters, the optimal time of 50 min was selected. The chemical structure of graphene oxide was confirmed by using FT-IR analysis. The adsorption process of Zn(II) ions graphene oxide and functionalized graphene oxide-glycine surfaces was fixed at 298 K and pH 6. The pseudo-first-order and the pseudo-second-order (types I, II, III and IV) kinetic models were tested for the adsorption process and the results showed that the kinetic parameters best fit type (I) of the pseudo-second-order model. A high R 2 was used to be the best match.

  11. Nontrivial static, spherically symmetric vacuum solution in a nonconservative theory of gravity

    NASA Astrophysics Data System (ADS)

    Oliveira, A. M.; Velten, H. E. S.; Fabris, J. C.

    2016-06-01

    We analyze the vacuum static spherically symmetric spacetime for a specific class of nonconservative theories of gravity based on Rastall's theory. We obtain a new vacuum solution which has the same structure as the Schwarzschild-de Sitter solution in the general relativity theory obtained with a cosmological constant playing the role of source. We further discuss the structure (in particular, the coupling to matter fields) and some cosmological aspects of the underline nonconservative theory.

  12. Uniform Cu{sub 2}Cl(OH){sub 3} hierarchical microspheres: A novel adsorbent for methylene blue adsorptive removal from aqueous solution

    SciTech Connect

    Wei, Wei; Gao, Pin; Xie, Jimin Zong, Sekai; Cui, Henglv; Yue, Xuejie

    2013-08-15

    Using the solution phase method without any surfactants or templates, the hierarchical of Cu{sub 2}Cl(OH){sub 3} microspheres were synthesized by freeze drying. The size and surface area of the microspheres are ca. 1–2 µm and 76.61 m{sup 2} g{sup −1}, respectively. A possible formation mechanism is presented based on the experimental results. Methylene blue was chosen to investigate the adsorption capacity of the as-prepared adsorbent. The effects of various experimental parameters, such as pH, initial dye concentration, and contact time were investigated. The results showed that the dye removal increased with the increasing in the initial concentration of the dye and also increased in the amount of microspheres used and initial pH. Adsorption data fitted well with the Freundlich adsorption isotherm. The thermodynamic analysis presented the exothermic, spontaneous and more ordered arrangement process. The microspheres could be employed effective for removal of dyes from aqueous solution. - Graphical abstract: The single-crystalline hierarchical Cu{sub 2}Cl(OH){sub 3} spheres can be prepared for the first time by using a template-free process through freeze-drying. Meanwhile, the hierarchical spheres exhibited high adsorption capacity to methylene blue. Display Omitted - Highlights: • Cu{sub 2}Cl(OH){sub 3} microspheres were successfully synthesized through a freeze drying process. • A possible formation mechanism of hierarchical microspheres was presented. • The Cu{sub 2}Cl(OH){sub 3} microspheres have high methylene blue adsorption capacity. • Methylene blue adsorption is a spontaneous and exothermic process. • The adsorption mechanism of microspheres onto dye was proposed in detail.

  13. NMR solution studies of hamster galectin-3 and electron microscopic visualization of surface-adsorbed complexes: evidence for interactions between the N- and C-terminal domains.

    PubMed

    Birdsall, B; Feeney, J; Burdett, I D; Bawumia, S; Barboni, E A; Hughes, R C

    2001-04-17

    Galectin-3, a beta-galactoside binding protein, contains a C-terminal carbohydrate recognition domain (CRD) and an N-terminal domain that includes several repeats of a proline-tyrosine-glycine-rich motif. Earlier work based on a crystal structure of human galectin-3 CRD, and modeling and mutagenesis studies of the closely homologous hamster galectin-3, suggested that N-terminal tail residues immediately preceding the CRD might interfere with the canonical subunit interaction site of dimeric galectin-1 and -2, explaining the monomeric status of galectin-3 in solution. Here we describe high-resolution NMR studies of hamster galectin-3 (residues 1--245) and several of its fragments. The results indicate that the recombinant N-terminal fragment Delta 126--245 (residues 1--125) is an unfolded, extended structure. However, in the intact galectin-3 and fragment Delta 1--93 (residues 94--245), N-terminal domain residues lying between positions 94 and 113 have significantly reduced mobility values compared with those expected for bulk N-terminal tail residues, consistent with an interaction of this segment with the CRD domain. In contrast to the monomeric status of galectin-3 (and fragment Delta 1--93) in solution, electron microscopy of negatively stained and rotary shadowed samples of hamster galectin-3 as well as the CRD fragment Delta 1--103 (residues 104--245) show the presence of a significant proportion (up to 30%) of oligomers. Similar imaging of the N-terminal tail fragment Delta 126--245 reveals the presence of fibrils formed by intermolecular interactions between extended polypeptide subunits. Oligomerization of substratum-adsorbed galectin-3, through N- and C-terminal domain interactions, could be relevant to the positive cooperativity observed in binding of the lectin to immobilized multiglycosylated proteins such as laminin. PMID:11294654

  14. Static axisymmetric solutions with electric fields in low-energy string theory

    NASA Astrophysics Data System (ADS)

    Wei, Yi-Huan; Zhang, Yuan-Zhong; He, Feng

    2002-12-01

    In this paper, we prove that all five-dimensional axisymmetric Kaluza-Klein spacetime solutions with electrostatic fields may also be those of low-energy string theory. From the class of TS-like solutions in Kaluza-Klein theory we obtain the corresponding class of solutions with electric dipoles in low-energy string theory, which are enlarged to solutions with electric charges under the SO(1, 1) transformation. We obtain the complete metric for the TS-like solution with δ = 1. Lastly, we give a discussion.

  15. Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties.

    PubMed

    Ahangari, Morteza Ghorbanzadeh; Fereidoon, Abdolhosein; Ganji, Masoud Darvish

    2013-08-01

    We performed first principles calculations based on density functional theory (DFT) to investigate the effect of epoxy monomer content on the electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs). Our calculation results reveal that interfacial interaction increases with increasing numbers of epoxy monomers on the surface of SWCNTs. Furthermore, density of states (DOS) results showed no orbital hybridization between the epoxy monomers and nanotubes. Mulliken charge analysis shows that the epoxy polymer carries a positive charge that is directly proportional to the number of monomers. The Young's modulus of the nanotubes was also studied as a function of monomer content. It was found that, with increasing number of monomers on the nanotubes, the Young's modulus first decreases and then approaches a constant value. The results of a SWCNT pullout simulation suggest that the interfacial shear stress of the epoxy/SWCNT complex is approximately 68 MPa. These results agreed well with experimental results, thus proving that the simulation methods used in this study are viable. PMID:23609226

  16. Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory

    NASA Astrophysics Data System (ADS)

    Houwaart, Torsten; Le Bahers, Tangui; Sautet, Philippe; Auwärter, Willi; Seufert, Knud; Barth, Johannes V.; Bocquet, Marie-Laure

    2015-05-01

    The cobalt tetraphenyl porphyrin (CoTPP) molecule and its adsorption on clean Cu and Ag surfaces are comparatively analyzed within the Density Functional Theory (DFT) framework. Different sets of exchange-correlation functionals - the Local Density Approximation (LDA) and the Gradient Generalized Approximation (along with the PBE functional and the semi-empirical Grimme's corrections of dispersion) - are compared. Two prominent structural adsorption properties are disclosed in all sets of calculations: an asymmetric saddle deformation of CoTPP with an enhanced tilting of the upwards bent pyrroles and a single adsorption site where the Co center occupies a bridge position and one molecular axis (along the direction of the lowered pair of opposite pyrroles) is aligned with the dense-packed < 1 1 bar 0 > substrate direction. The similarities between Cu(111) and Ag(111) surfaces extend to the interfacial electronic structure with similar electronic redistribution and molecular charging. However subtle differences between the two substrates are revealed with bias-dependent STM simulations, especially in the low-bias imaging range. The STM calculations underline the difficulty for the commonly used GGA + D2 DFT framework to quantitatively predict the energy positions of the frontier molecular orbitals (MOs).

  17. An efficient removal of methyl orange dye from aqueous solution by adsorption onto chitosan/MgO composite: A novel reusable adsorbent

    NASA Astrophysics Data System (ADS)

    Haldorai, Yuvaraj; Shim, Jae-Jin

    2014-02-01

    We report a novel multi-functional magnesium oxide (MgO) immobilized chitosan (CS) composite was prepared by chemical precipitation method. The CS-MgO composite was characterized by Fourier transform infrared spectroscopy, X-ray diffraction, transmission electron microscopy and zeta potential. The composite was applied as a novel adsorbent for removal of methyl orange model dye and the effect of adsorbent dosage, pH and contact time were studied. The adsorption kinetics followed a pseudo second order reaction. The adsorbent efficiency was unaltered even after five cycles of reuse. In addition, the composite exhibited a superior antibacterial efficacy of 93% within 24 h against Escherichia coli as measured by colony forming units. Based on the data of present investigation the composite being a biocompatible, eco-friendly and low-cost adsorbent with antibacterial activity could find potential applications in variety of fields and in particular environmental applications.

  18. Polyacrylamido-2-methyl-1-propane sulfonic acid-grafted-natural rubber as bio-adsorbent for heavy metal removal from aqueous standard solution and industrial wastewater.

    PubMed

    Phetphaisit, Chor Wayakron; Yuanyang, Siriwan; Chaiyasith, Wipharat Chuachuad

    2016-01-15

    Bio-adsorbent modified natural rubber (modified NR) was prepared, by placing the sulfonic acid functional group on the isoprene chain. This modification was carried out with the aim to prepare material capable to remove heavy metals from aqueous solution. The structures of modified NR materials were characterized by FT-IR and NMR spectroscopies. Thermal gravimetric analysis of modified NR showed that the initial degradation temperature of rubber decreases with increasing amount of polyacrylamido-2-methyl-1-propane sulfonic acid (PAMPS) in the structure. In addition, water uptake of the rubber based materials was studied as a function of time and content of PAMPS. The influence of the amount of PAMPS grafted onto NR, time, pH, concentration of metal ions, temperature, and regeneration were studied in terms of their influence on the adsorption of heavy metals (Pb(2+), Cd(2+) and Cu(2+)). The adsorption isotherms of Pb(2+) and Cd(2+) were fitted to the Freundlich isotherm model, while Cu(2+) was fitted to the Langmuir isotherm. However, the results from these two isotherms resulted in a similar behavior. The adsorption capacity of the modified NR for the various heavy metals was in the following order: Pb(2+)∼Cd(2+)>Cu(2+). The maximum adsorption capacities of Pb(2+), Cd(2+), and Cu(2+) were 272.7, 267.2, and 89.7 mg/g of modified rubber, respectively. Moreover, the modified natural rubber was used for the removal of metal ions in real samples of industrial effluents where the efficiency and regeneration were also investigated. PMID:26348149

  19. A singular one-parameter family of solutions in cubic superstring field theory

    NASA Astrophysics Data System (ADS)

    Arroyo, E. Aldo

    2016-05-01

    Performing a gauge transformation of a simple identity-like solution of superstring field theory, we construct a one-parameter family of solutions, and by evaluating the energy associated to this family, we show that for most of the values of the parameter the solution represents the tachyon vacuum, except for two isolated singular points where the solution becomes the perturbative vacuum and the half brane solution.

  20. Einstein-Rosen solutions from Kaluza-Klein theory

    NASA Astrophysics Data System (ADS)

    López, L. A.; Bretón, N.; Ramírez, B. V.

    2013-01-01

    From a time-dependent boost-rotational symmetric vacuum solution of the Einstein Equations in five dimensions, through the Kaluza-Klein reduction the corresponding Einstein-Maxwell-dilaton solutions are obtained. The four dimensional counterpart turns out to be generalized Einstein-Rosen spacetimes representing unpolarized gravitational waves traveling in an inhomogeneous cosmology. Restricting the parameters we are able to obtain different 4D time-dependent solutions equipped with scalar and electromagnetic fields.

  1. Young-Kirchhoff-Rubinowicz theory of diffraction in the light of Sommerfeld's solution.

    PubMed

    Umul, Yusuf Z

    2008-11-01

    Kirchhoff's theory of diffraction is derived by transforming the exact solution of Sommerfeld into surface integrals for the half-plane problem. It is shown that the exact solution directly yields the integral theorem of Kirchhoff in the context of the modified diffraction theory of Kirchhoff. The line integrals of Young-Rubinowicz are also derived by considering the rigorous solution of the reflected scattered fields for grazing incidence. PMID:18978850

  2. Dyonic String-Like Solution in a Non-Abelian Gauge Theory with Two Potentials

    NASA Astrophysics Data System (ADS)

    Tripathi, Buddhi Vallabh; Nandan, Hemwati; Purohit, K. D.

    2016-04-01

    Axially symmetric dyon solutions of a non-Abelian gauge theory model with two potentials are sought. While seeking axially symmetric (flux tube like solutions) for the model, we stumbled upon an exact solution which represents an infinite string-like dyonic configuration with cylindrical symmetry.

  3. Quasiparticle excitations of adsorbates on doped graphene

    NASA Astrophysics Data System (ADS)

    Lischner, Johannes; Wickenburg, Sebastian; Wong, Dillon; Karrasch, Christoph; Wang, Yang; Lu, Jiong; Omrani, Arash A.; Brar, Victor; Tsai, Hsin-Zon; Wu, Qiong; Corsetti, Fabiano; Mostofi, Arash; Kawakami, Roland K.; Moore, Joel; Zettl, Alex; Louie, Steven G.; Crommie, Mike

    Adsorbed atoms and molecules can modify the electronic structure of graphene, but in turn it is also possible to control the properties of adsorbates via the graphene substrate. In my talk, I will discuss the electronic structure of F4-TCNQ molecules on doped graphene and present a first-principles based theory of quasiparticle excitations that captures the interplay of doping-dependent image charge interactions between substrate and adsorbate and electron-electron interaction effects on the molecule. The resulting doping-dependent quasiparticle energies will be compared to experimental scanning tunnelling spectra. Finally, I will also discuss the effects of charged adsorbates on the electronic structure of doped graphene.

  4. Walking solutions in the string background dual to N=1 SQCD-like theories

    SciTech Connect

    Guerdogan, Omer Can

    2010-03-15

    A new solution in the string background dual to N=1 SQCD-like theories is presented. The gauge coupling in this solution has walking property. The Wilson loop calculations show that quark anti-quark potential makes phase transitions. Additionally the effect of flavours on other solutions in this background is investigated by considering some unflavoured solutions and perturbing them with small parameter x=(N{sub f})/(N{sub c})

  5. Solution of a field theory model of frontal photopolymerization

    NASA Astrophysics Data System (ADS)

    Warren, James A.; Cabral, João T.; Douglas, Jack F.

    2005-08-01

    Frontal photopolymerization (FPP) provides a versatile method for the rapid fabrication of solid polymer network materials by exposing photosensitive molecules to light. Dimensional control of structures created by this process is crucial in applications ranging from microfluidics and coatings to dentistry, and the availability of a predictive mathematical model of FPP is needed to achieve such control. Previous work has relied on numerical solutions in validating the model against experiments because of the intractability of the governing nonlinear equations. The present paper provides solutions to these equations in the general case in which the optical attenuation decreases (photobleaching) or increases (photodarkening) with photopolymerization. These solutions are of mathematical and physical interest because they support traveling waves of polymerization that propagate logarithmically or linearly in time, depending on the evolution of optical attenuation of the photopolymerized material.

  6. Finite element solution theory for three-dimensional boundary flows

    NASA Technical Reports Server (NTRS)

    Baker, A. J.

    1974-01-01

    A finite element algorithm is derived for the numerical solution of a three-dimensional flow field described by a system of initial-valued, elliptic boundary value partial differential equations. The familiar three-dimensional boundary layer equations belong to this description when diffusional processes in only one coordinate direction are important. The finite element algorithm transforms the original description into large order systems of ordinary differential equations written for the dependent variables discretized at node points of an arbitrarily irregular computational lattice. The generalized elliptic boundary conditions is piecewise valid for each dependent variable on boundaries that need not explicitly coincide with coordinate surfaces. Solutions for sample problems in laminar and turbulent boundary flows illustrate favorable solution accuracy, convergence, and versatility.

  7. Third-order solution of an artificial-satellite theory

    NASA Technical Reports Server (NTRS)

    Kinoshita, H.

    1977-01-01

    A third-order solution was developed for the motions of artificial satellites moving in the gravitational field of the earth, whose potential includes the second-, third-, and fourth-order zonal harmonics. Third-order periodic perturbations with fourth-order secular perturbations were derived by the Hori perturbation method. All quantities were expanded into power series of the eccentricity, but the solution was obtained so as to be closed with respect to the inclination. A comparison with the results of numerical integration of the equations of motion indicates that the solution can predict the position of a close-earth, small-eccentricity satellite with an accuracy of better than one cm over a period of one month.

  8. Some Exact Solutions in Energy Dependent Transport Theory

    NASA Astrophysics Data System (ADS)

    Williams, M. M. R.

    1980-01-01

    Some exact solutions are obtained for energy dependent slowing down problems with energy dependent cross sections. The transport equation is solved using the backward-forward model of Fermi. Also studied is the energy dependent diffusion equation. Using these models, and a novel technique involving difference equations, it has been possible to find explicit, and numerically useful, solutions for slowing down from a plane, monoenergetic source in an infinite medium. The slowing down density and the energy deposition function are obtained which are of value in reactor physics and radiation damage calculations.

  9. A Solution to the Cosmological Problem of Relativity Theory

    NASA Astrophysics Data System (ADS)

    Janzen, Daryl

    After nearly a century of scientific investigation, the standard cosmological theory continues to have many unexplained problems, which invariably amount to one troubling statement: we know of no good reason for the Universe to appear just as it does, which is described extremely well by the flat ΛCDM cosmological model. Therefore, the problem is not that the physical model is at all incompatible with observation, but that, as our empirical results have been increasingly constrained, it has also become increasingly obvious that the Universe does not meet our prior expectations; e.g., the evidence suggests that the Universe began from a singularity of the theory that is used to describe it, and with space expanding thereafter in cosmic time, even though relativity theory is thought to imply that no such objective foliation of the spacetime continuum should reasonably exist. Furthermore, the expanding Universe is well-described as being flat, isotropic, and homogeneous, even though its shape and expansion rate are everywhere supposed to be the products of local energy-content---and the necessary prior uniform distribution, of just the right amount of matter for all three of these conditions to be met, could not have been causally determined to begin with. And finally, the empirically constrained density parameters now indicate that all of the matter that we directly observe should make up only four percent of the total, so that the dominant forms of energy in the Universe should be dark energy in the form of a cosmological constant, Λ, and cold dark matter (CDM). The most common ways of attacking these problems have been: to apply modifications to the basic physical model, e.g. as in the inflation and quintessence theories which strive to resolve the horizon, flatness, and cosmological constant problems; to use particle physics techniques in order to formulate the description of dark matter candidates that might fit with observations; and, in the case of the Big

  10. Cosmological solutions of a quadratic theory of gravity with torsion

    NASA Astrophysics Data System (ADS)

    Canale, Anna; de Ritis, Ruggiero; Tarantino, Ciro

    1984-01-01

    Following the general approach of Hehl, and Hayashi and Shirafuji, we give the gravity equations for the lagrangian L=(e/2L2)(F+1/2×F2) + LM. We have found the explicit Einstein-de Sitter solutions for a spinless dust. We have discussed in this case the singularity problem for the metric and for the torsion.

  11. Exact cosmological solutions of f(R) theories via Hojman symmetry

    NASA Astrophysics Data System (ADS)

    Wei, Hao; Li, Hong-Yu; Zou, Xiao-Bo

    2016-02-01

    Nowadays, f (R) theory has been one of the leading modified gravity theories to explain the current accelerated expansion of the universe, without invoking dark energy. It is of interest to find the exact cosmological solutions of f (R) theories. Besides other methods, symmetry has been proved as a powerful tool to find exact solutions. On the other hand, symmetry might hint the deep physical structure of a theory, and hence considering symmetry is also well motivated. As is well known, Noether symmetry has been extensively used in physics. Recently, the so-called Hojman symmetry was also considered in the literature. Hojman symmetry directly deals with the equations of motion, rather than Lagrangian or Hamiltonian, unlike Noether symmetry. In this work, we consider Hojman symmetry in f (R) theories in both the metric and Palatini formalisms, and find the corresponding exact cosmological solutions of f (R) theories via Hojman symmetry. There exist some new solutions significantly different from the ones obtained by using Noether symmetry in f (R) theories. To our knowledge, they also have not been found previously in the literature. This work confirms that Hojman symmetry can bring new features to cosmology and gravity theories.

  12. Electrically charged black hole solutions in generalized gauge field theories

    NASA Astrophysics Data System (ADS)

    Diaz-Alonso, J.; Rubiera-Garcia, D.

    2011-09-01

    We summarize the main features of a class of anomalous (asymptotically flat, but non Schwarzschild-like) gravitational configurations in models of gravitating non-linear electrodynamics (G-NED) whose Lagrangian densities are defined as arbitrary functions of the two field invariants and constrained by several physical admissibility conditions. This class of models and their associated electrostatic spherically symmetric black hole (ESSBH) solutions are characterized by the behaviours of the Lagrangian densities around the vacuum and at the boundary of their domain of definition.

  13. Solution to the nonlinear field equations of ten dimensional supersymmetric Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Mafra, Carlos R.; Schlotterer, Oliver

    2015-09-01

    In this paper, we present a formal solution to the nonlinear field equations of ten-dimensional super Yang-Mills theory. It is assembled from products of linearized superfields which have been introduced as multiparticle superfields in the context of superstring perturbation theory. Their explicit form follows recursively from the conformal field theory description of the gluon multiplet in the pure spinor superstring. Furthermore, superfields of higher-mass dimensions are defined and their equations of motion are spelled out.

  14. On the adsorption/photodegradation of amoxicillin in aqueous solutions by an integrated photocatalytic adsorbent (IPCA): experimental studies and kinetics analysis.

    PubMed

    Basha, Shaik; Barr, Colin; Keane, David; Nolan, Kieran; Morrissey, Anne; Oelgemöller, Michael; Tobin, John M

    2011-06-01

    Activated carbon-supported TiO(2) nanoparticles, termed integrated photocatalytic adsorbents (IPCAs), were prepared using an ultrasonic impregnation technique and investigated for the photocatalytic degradation of amoxicillin (AMO), a β-lactam antibiotic. The IPCAs had high adsorption affinity for AMO with the amount adsorbed proportional to the TiO(2) loading and the highest adsorption was at 10 wt% TiO(2) loading. A pseudo-second-order model was found to fit the experimental data and consistently predicted the amount of AMO adsorbed over the adsorption period. Equilibrium isotherm studies showed that the adsorption followed the Redlich-Peterson model with maximum adsorption capacity of 441.3 mg g(-1) for 10% IPCA, 23% higher than the pure activated carbon (AC). Kinetic studies on the photocatalytic degradation of AMO using non-linear regression analysis suggest that the degradation followed Langmuir-Hinshelwood (L-H) kinetics. The adsorption rate constant (K(ad)) was considerably higher than the photocatalytic rate constant (k(L-H)), indicating that the photocatalysis of AMO is the rate-determining step during the adsorption/photocatalysis process. The 10% IPCA exhibited excellent stability and reusability over four photodegradation cycles. PMID:21380442

  15. Warped de Sitter Solutions in the Scalar-Tensor Theory

    NASA Astrophysics Data System (ADS)

    Flachi, Antonino; Minamitsuji, Masato; Uzawa, Kunihito

    2015-01-01

    We consider a class of higher dimensional theories consisting of D-dimensional gravity coupled to a scalar dilaton and a form field propagating over a warped higher dimensional spacetime. In the simplest set-up, the models are characterized by two moduli: one related to the volume of the internal space, the other to the modulus of the warp factor. While the volume-modulus can be fixed by appropriately tuning the gauge field strength, curvature of the internal space, and cosmological constant, the same mechanism cannot work for the warp modulus. Here, we will present a stabilizing mechanism for the warp modulus and its mass in terms of quantum fluctuations from both moduli. We will show that, while quantum effects from the modulus associated to the warp modulus can only provide a stabilization mechanism of the mass scale in a restricted region of the parameter space, quantum effects from the volume modulus offer an efficient mechanism of stabilization.

  16. Euclidean wormhole solutions of Einstein-Yang-Mills theory in diverse dimensions

    SciTech Connect

    Yoshida, K.; Hirenzaki, S. ); Shiraishi, K. )

    1990-09-15

    We solve the Euclidean Einstein equations with non-Abelian gauge fields of sufficiently large symmetry in various dimensions. In higher-dimensional spaces, we find the solutions which are similar to so-called scalar wormholes. In four-dimensional space-time, we find singular wormhole solutions with infinite Euclidean action. Wormhole solutions in the three-dimensional Einstein-Yang-Mills theory with a Chern-Simons term are also constructed.

  17. Cosmological and wormhole solutions in low-energy effective string theory

    SciTech Connect

    Cadoni, M. INFN, Sezione di Cagliari, Via Ada Negri 18, I---09127 Cagliari ); Cavaglia, M. INFN, Sezione di Cagliari, Via Ada Negri 18, I-09127 Cagliari )

    1994-11-15

    We derive and study a class of cosmological and wormhole solutions of low-energy effective string field theory. We consider a general four-dimensional string effective action where moduli of the compactified manifold and the electromagnetic field are present. The cosmological solutions of the two-dimensional effective theory obtained by dimensional reduction of the former are discussed. In particular we demonstrate that the two-dimensional theory possesses a scale-factor duality invariance. Eucidean four-dimensional instantons describing the nucleation of the baby universes are found and the probability amplitude for the nucleation process given.

  18. All torsion-free spherical vacuum solutions of the quadratic Poincare gauge theory of gravity

    NASA Astrophysics Data System (ADS)

    Baekler, P.; Yasskin, P. B.

    1984-12-01

    The complete torsion-free spherically symmetric vacuum solutions of the theory of gravity proposed by Hehl et al. (1978) are obtained analytically and characterized. The solutions are shown to correspond to either Schwarzschild metrics (including a gravitational confinement potential when the cosmological constant Lambda is less than zero), Narai-Bertotti metrics, or conformally flat metrics (including some asymptotically flat but nonstationary solutions). The relationships of the theory of Hehl et al. to those of Eddington (1924), Nordstrom (1913), Einstein (1917, with cosmological constant), and Yang (1974) are explored.

  19. Pure gauge configurations and solutions to fermionic superstring field theory equations of motion

    NASA Astrophysics Data System (ADS)

    Aref'eva, I. Ya; Gorbachev, R. V.; Medvedev, P. B.

    2009-07-01

    Recent results on solutions to the equation of motion of the cubic fermionic string field theory and an equivalence of nonpolynomial and cubic string field theory are discussed. To have the possibility of dealing with both GSO(+) and GSO(-) sectors in the uniform way, a matrix formulation for the NS fermionic SFT is used. In constructions of analytical solutions to open-string field theories truncated pure gauge configurations parametrized by wedge states play an essential role. The matrix form of this parametrization for NS fermionic SFT is presented. Using the cubic open superstring field theory as an example we demonstrate explicitly that for the large parameter of the perturbation expansion these truncated pure gauge configurations give divergent contributions to the equations of motion on the subspace of the wedge states. The perturbation expansion is corrected by adding extra terms that are just those necessary for the equation of motion contracted with the solution itself to be satisfied.

  20. Solutions in bosonic string field theory and higher spin algebras in AdS

    NASA Astrophysics Data System (ADS)

    Polyakov, Dimitri

    2015-11-01

    We find a class of analytic solutions in open bosonic string field theory, parametrized by the chiral copy of higher spin algebra in AdS3. The solutions are expressed in terms of the generating function for the products of Bell polynomials in derivatives of bosonic space-time coordinates Xm(z ) of the open string, the form of which is determined in this work. The products of these polynomials form a natural operator algebra realizations of w∞ (area-preserving diffeomorphisms), enveloping algebra of SU(2) and higher spin algebra in AdS3. The class of string field theory solutions found can, in turn, be interpreted as the "enveloping of enveloping," or the enveloping of AdS3 higher spin algebra. We also discuss the extensions of this class of solutions to superstring theory and their relations to higher spin algebras in higher space-time dimensions.

  1. Early-time cosmological solutions in Einstein-scalar-Gauss-Bonnet theory

    NASA Astrophysics Data System (ADS)

    Kanti, Panagiota; Gannouji, Radouane; Dadhich, Naresh

    2015-10-01

    In this work, we consider a generalized gravitational theory that contains the Einstein term, a scalar field, and the quadratic Gauss-Bonnet (GB) term. We focus on the early-universe dynamics, and demonstrate that a simple choice of the coupling function between the scalar field and the Gauss-Bonnet term and a simplifying assumption regarding the role of the Ricci scalar can lead to new, analytical, elegant solutions with interesting characteristics. We first argue, and demonstrate in the context of two different models, that the presence of the Ricci scalar in the theory at early times (when the curvature is strong) does not affect the actual cosmological solutions. By considering therefore a pure scalar-GB theory with a quadratic coupling function we derive a plethora of interesting, analytic solutions: for a negative coupling parameter, we obtain inflationary, de Sitter-type solutions or expanding solutions with a de Sitter phase in their past and a natural exit mechanism at later times; for a positive coupling function, we find instead singularity-free solutions with no big bang singularity. We show that the aforementioned solutions arise only for this particular choice of coupling function, a result that may hint at some fundamental role that this coupling function may hold in the context of an ultimate theory.

  2. Solution Structures of Rat Amylin Peptide: Simulation, Theory, and Experiment

    PubMed Central

    Reddy, Allam S.; Wang, Lu; Lin, Yu-Shan; Ling, Yun; Chopra, Manan; Zanni, Martin T.; Skinner, James L.; De Pablo, Juan J.

    2010-01-01

    Abstract Amyloid deposits of amylin in the pancreas are an important characteristic feature found in patients with Type-2 diabetes. The aggregate has been considered important in the disease pathology and has been studied extensively. However, the secondary structures of the individual peptide have not been clearly identified. In this work, we present detailed solution structures of rat amylin using a combination of Monte Carlo and molecular dynamics simulations. A new Monte Carlo method is presented to determine the free energy of distinct biomolecular conformations. Both folded and random-coil conformations of rat amylin are observed in water and their relative stability is examined in detail. The former contains an α-helical segment comprised of residues 7–17. We find that at room temperature the folded structure is more stable, whereas at higher temperatures the random-coil structure predominates. From the configurations and weights we calculate the α-carbon NMR chemical shifts, with results that are in reasonable agreement with experiments of others. We also calculate the infrared spectrum in the amide I stretch regime, and the results are in fair agreement with the experimental line shape presented herein. PMID:20141758

  3. The persistence length of adsorbed dendronized polymers.

    PubMed

    Grebikova, Lucie; Kozhuharov, Svilen; Maroni, Plinio; Mikhaylov, Andrey; Dietler, Giovanni; Schlüter, A Dieter; Ullner, Magnus; Borkovec, Michal

    2016-07-21

    The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role. PMID:27353115

  4. Anisotropic power-law solutions for a supersymmetry Dirac-Born-Infeld theory

    NASA Astrophysics Data System (ADS)

    Do, Tuan Q.; Kao, W. F.

    2016-04-01

    A new set of Bianchi type I power-law expanding solutions is obtained for a supersymmetric Dirac-Born-Infeld (SDBI) theory coupled to a gauge field. Stability analysis is also performed to show that this set of power-law expanding solutions is stable. In particular, this set of power-law solutions provides an explicit example to the role played by the supersymmetry correction term. We also show by a general approach that any stable anisotropic solution of SDBI model will turn unstable when a phantom field is introduced. We also show that the result of the scalar perturbation indicates that the SDBI model is a realistic model.

  5. Existence of a solution to an equation arising from the theory of Mean Field Games

    NASA Astrophysics Data System (ADS)

    Gangbo, Wilfrid; Święch, Andrzej

    2015-12-01

    We construct a small time strong solution to a nonlocal Hamilton-Jacobi equation (1.1) introduced in [48], the so-called master equation, originating from the theory of Mean Field Games. We discover a link between metric viscosity solutions to local Hamilton-Jacobi equations studied in [2,19,20] and solutions to (1.1). As a consequence we recover the existence of solutions to the First Order Mean Field Games equations (1.2), first proved in [48], and make a more rigorous connection between the master equation (1.1) and the Mean Field Games equations (1.2).

  6. Applicability of the Newman-Janis algorithm to black hole solutions of modified gravity theories

    NASA Astrophysics Data System (ADS)

    Hansen, Devin; Yunes, Nicolás

    2013-11-01

    The Newman-Janis algorithm has been widely used to construct rotating black hole solutions from nonrotating counterparts. While this algorithm was developed within general relativity (GR), it has more recently been applied to nonrotating solutions in modified gravity theories. We find that the application of the Newman-Janis algorithm to an arbitrary non-GR spherically symmetric solution introduces pathologies in the resulting axially symmetric metric. This then establishes that, in general, the Newman-Janis algorithm should not be used to construct rotating black hole solutions outside of General Relativity.

  7. Decolourization of aqueous dye solutions by a novel adsorbent: application of statistical designs and surface plots for the optimization and regression analysis.

    PubMed

    Ravikumar, K; Deebika, B; Balu, K

    2005-06-30

    Adsorption of Neolan Blue 2G (Acid Blue 158) and Basic Methylene Blue (Basic Blue 9) was investigated using a hybrid adsorbent that was prepared by pyrolysing a mixture of carbon and flyash at 1:1 ratio. A 2(4) full factorial central composite design with nine replicates at the center point and thus a total of 31 experiments were successfully employed for batch experimental design and analysis of the results. The combined effect of pH, temperature, particle size and time on the dye adsorption was studied. An empirical model was developed and validated applying ANOVA analysis incorporating interaction effects of all parameters and optimized using response surface methodology. The optimum pH, temperature, particle size and time were found to be 2.20, 27.85 degrees C, 0.0565 mm, 245 min, respectively, for Acid Blue 158 and those for Basic Blue 9 were 13.40, 28.45 degrees C, 0.0555 mm and 230 min, respectively. Complete removal (100%) was observed for both the dyes using the hybrid adsorbent. PMID:15943929

  8. Solid phase extraction of chromium(VI) from aqueous solutions by adsorption of its diphenylcarbazide complex on a mixed bed adsorbent (acid activated montmorillonite-silica gel) column.

    PubMed

    Rajesh, N; Mishra, Braja Gopal; Pareek, Pawan Kumar

    2008-02-01

    A novel approach has been developed for the solid phase extraction of chromium(VI) based on the adsorption of its diphenylcarbazide complex on a mixture of acid activated montmorillonite (AAM)-silica gel column. The effect of various parameters such as acidity, stability of the column, sample volume, interfering ions, etc., were studied in detail. The adsorbed complex could be easily eluted using polyethylene glycol-sulfuric acid mixture and the concentration of chromium has been determined using visible spectrophotometry. The calibration graph was linear in the range 0-1microgmL(-1) chromium(VI) with a detection limit of 6microgL(-1). A highest preconcentration factor of 25 could be obtained for 250mL sample volume using glass wool as support for the mixed bed adsorbent. Chromium(VI) could be effectively separated from other ions such as nickel, copper, zinc, chloride, sulfate, nitrate, etc., and the method has been successfully applied to study the recovery of chromium in electroplating waste water and spiked water samples. PMID:17604681

  9. Solid phase extraction of chromium(VI) from aqueous solutions by adsorption of its diphenylcarbazide complex on a mixed bed adsorbent (acid activated montmorillonite-silica gel) column

    NASA Astrophysics Data System (ADS)

    Rajesh, N.; Mishra, Braja Gopal; Pareek, Pawan Kumar

    2008-02-01

    A novel approach has been developed for the solid phase extraction of chromium(VI) based on the adsorption of its diphenylcarbazide complex on a mixture of acid activated montmorillonite (AAM)-silica gel column. The effect of various parameters such as acidity, stability of the column, sample volume, interfering ions, etc., were studied in detail. The adsorbed complex could be easily eluted using polyethylene glycol-sulfuric acid mixture and the concentration of chromium has been determined using visible spectrophotometry. The calibration graph was linear in the range 0-1 μg mL -1 chromium(VI) with a detection limit of 6 μg L -1. A highest preconcentration factor of 25 could be obtained for 250 mL sample volume using glass wool as support for the mixed bed adsorbent. Chromium(VI) could be effectively separated from other ions such as nickel, copper, zinc, chloride, sulfate, nitrate, etc., and the method has been successfully applied to study the recovery of chromium in electroplating waste water and spiked water samples.

  10. Supercritical fluid regeneration of adsorbents

    NASA Astrophysics Data System (ADS)

    Defilippi, R. P.; Robey, R. J.

    1983-05-01

    The results of a program to perform studies supercritical (fluid) carbon dioxide (SCF CO2) regeneration of adsorbents, using samples of industrial wastewaters from manufacturing pesticides and synthetic solution, and to estimate the economics of the specific wastewater treatment regenerations, based on test data are given. Processing costs for regenerating granular activated carbon GAC) for treating industrial wastewaters depend on stream properties and regeneration throughput.

  11. Binary Mutual Diffusion Coefficients of Polymer/Solvent Systems Using Compressible Regular Solutions Theory and Free Volume Theory

    NASA Astrophysics Data System (ADS)

    Farajnezhad, Arsalan; Asef Afshar, Orang; Asgarpour Khansary, Milad; Shirazian, Saeed

    2016-07-01

    The free volume theory has found practical application for prediction of diffusional behavior of polymer/solvent systems. In this paper, reviewing free volume theory, binary mutual diffusion coefficients in some polymer/solvent systems have been systematically presented through chemical thermodynamic modeling in terms of both activity coefficients and fugacity coefficients models. Here chemical thermodynamic model of compressible regular solution (CRS) was used for evaluation of diffusion coefficients calculations as the pure component properties would be required only. Four binary polymeric solutions of cyclohexane/polyisobutylene, n-pentane/polyisobutylene, toluene/polyisobutylene and chloroform/polyisobutylene were considered. The agreement between calculated data and the experimentally collected data was desirable and no considerable error propagation in approximating mutual diffusion coefficients has been observed.

  12. Synthesis of linear low-density polyethylene-g-poly (acrylic acid)-co-starch/organo-montmorillonite hydrogel composite as an adsorbent for removal of Pb(ΙΙ) from aqueous solutions.

    PubMed

    Irani, Maryam; Ismail, Hanafi; Ahmad, Zulkifli; Fan, Maohong

    2015-01-01

    The purpose of this work is to remove Pb(II) from the aqueous solution using a type of hydrogel composite. A hydrogel composite consisting of waste linear low density polyethylene, acrylic acid, starch, and organo-montmorillonite was prepared through emulsion polymerization method. Fourier transform infrared spectroscopy (FTIR), Solid carbon nuclear magnetic resonance spectroscopy (CNMR)), silicon(-29) nuclear magnetic resonance spectroscopy (Si NMR)), and X-ray diffraction spectroscope ((XRD) were applied to characterize the hydrogel composite. The hydrogel composite was then employed as an adsorbent for the removal of Pb(II) from the aqueous solution. The Pb(II)-loaded hydrogel composite was characterized using Fourier transform infrared spectroscopy (FTIR)), scanning electron microscopy (SEM)), and X-ray photoelectron spectroscopy ((XPS)). From XPS results, it was found that the carboxyl and hydroxyl groups of the hydrogel composite participated in the removal of Pb(II). Kinetic studies indicated that the adsorption of Pb(II) followed the pseudo-second-order equation. It was also found that the Langmuir model described the adsorption isotherm better than the Freundlich isotherm. The maximum removal capacity of the hydrogel composite for Pb(II) ions was 430mg/g. Thus, the waste linear low-density polyethylene-g-poly (acrylic acid)-co-starch/organo-montmorillonite hydrogel composite could be a promising Pb(II) adsorbent. PMID:25597658

  13. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    SciTech Connect

    Azar, Richard Julian Head-Gordon, Martin

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.

  14. Anti-de Sitter-wave solutions of higher derivative theories.

    PubMed

    Gürses, Metin; Hervik, Sigbjørn; Şişman, Tahsin Çağrı; Tekin, Bayram

    2013-09-01

    We show that the recently found anti-de Sitter (AdS)-plane and AdS-spherical wave solutions of quadratic curvature gravity also solve the most general higher derivative theory in D dimensions. More generally, we show that the field equations of such theories reduce to an equation linear in the Ricci tensor for Kerr-Schild spacetimes having type-N Weyl and type-N traceless Ricci tensors. PMID:25166648

  15. IR investigations of surfaces and adsorbates

    SciTech Connect

    Gwyn Williams

    2001-12-10

    Synchrotron infrared reflection-absorption measurements on single crystal metal surfaces with adsorbates have led to the determination of many key parameters related to the bonding vibrational modes and the dynamics of adsorbates. In particular, energy couplings between electrons and adsorbate motion have been shown to be a dominant mechanism on metal surfaces. Excellent agreement has been obtained with calculations for many of the observations, and the synergy between theory and experiment has led to a deeper understanding of the roles of electrons and phonons in determining the properties of interfaces and their roles in phenomena as diverse as friction, lubrication, catalysis and adhesion. Nonetheless, as the experiments are pushed harder, to describe such effects as co-adsorbed systems, disagreements continue to challenge the theory and our comprehension also is still evolving.

  16. Successive phase transitions and kink solutions in ϕ(8), ϕ(10), and ϕ(12) field theories.

    PubMed

    Khare, Avinash; Christov, Ivan C; Saxena, Avadh

    2014-08-01

    We obtain exact solutions for kinks in ϕ(8), ϕ(10), and ϕ(12) field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order ϕ(4) and ϕ(6) theories. Additionally, we construct distinct kinks with equal energies in all three field theories considered, and we show the coexistence of up to three distinct kinks (for a ϕ(12) potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the ϕ(10) field theory, which is a quasiexactly solvable model akin to ϕ(6), we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit. PMID:25215844

  17. Asymptotically flat, stable black hole solutions in Einstein-Yang-Mills-Chern-Simons theory.

    PubMed

    Brihaye, Yves; Radu, Eugen; Tchrakian, D H

    2011-02-18

    We construct finite mass, asymptotically flat black hole solutions in d=5 Einstein-Yang-Mills-Chern-Simons theory. Our results indicate the existence of a second order phase transition between Reissner-Nordström solutions and the non-Abelian black holes which generically are thermodynamically preferred. Some of the non-Abelian configurations are also stable under linear, spherically symmetric perturbations. PMID:21405506

  18. Quantitative and epitope-specific antigenicity analysis of the human papillomavirus 6 capsid protein in aqueous solution or when adsorbed on particulate adjuvants.

    PubMed

    Li, Min; Wang, Xin; Cao, Lu; Lin, Zhijie; Wei, Minxi; Fang, Mujin; Li, Shaowei; Zhang, Jun; Xia, Ningshao; Zhao, Qinjian

    2016-08-17

    Human papillomavirus (HPV) 6 is a human pathogen which causes genital warts. Recombinant virus-like particle (VLP) based antigens are the active components in prophylactic vaccines to elicit functional antibodies. The binding and functional characteristics of a panel of 15 murine monoclonal antibodies (mAbs) against HPV6 was quantitatively assessed. Elite conformational indicators, recognizing the conformational epitopes, are also elite viral neutralizers as demonstrated with their viral neutralization efficiency (5 mAbs with neutralization titer below 4ng/mL) in a pseudovirion (PsV)-based system. The functionality of a given mAb is closely related to the nature of the corresponding epitope, rather than the apparent binding affinity to antigen. The epitope-specific antigenicity assays can be used to assess the binding activity of PsV or VLP preparations to neutralizing mAbs. These mAb-based assays can be used for process monitoring and for product release and characterization to confirm the existence of functional epitopes in purified antigen preparations. Due to the particulate nature of the alum adjuvants, the vaccine antigen adsorbed on adjuvants was considered largely as "a black box" due to the difficulty in analysis and visualization. Here, a novel method with fluorescence-based high content imaging for visualization and quantitating the immunoreactivity of adjuvant-adsorbed VLPs with neutralizing mAbs was developed, in which antigen desorption was not needed. The facile and quantitative in situ antigenicity analysis was amendable for automation. The integrity of a given epitope or two non-overlapping epitopes on the recombinant VLPs in their adjuvanted form can be assessed in a quantitative manner for cross-lot or cross-product comparative analysis with minimal manipulation of samples. PMID:27426626

  19. Molecular theory and the effects of solute attractive forces on hydrophobic interactions

    DOE PAGESBeta

    Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.

    2015-12-22

    The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for themore » effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.« less

  20. Molecular theory and the effects of solute attractive forces on hydrophobic interactions

    SciTech Connect

    Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; Tan, L.; Pratt, L. R.

    2015-12-22

    The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

  1. Exact self-similar Bianchi II solutions for some scalar-tensor theories

    NASA Astrophysics Data System (ADS)

    Belinchón, J. A.

    2013-06-01

    We study how may behave the gravitational and the cosmological "constants", ( G and Λ) in several scalar-tensor theories with Bianchi II symmetries. By working under the hypothesis of self-similarity we find exact solutions for three different theoretical models, which are: the Jordan-Brans-Dicke (JBD) with Λ( ϕ), the usual JBD model with potential U( ϕ) (that mimics the behavior of Λ( ϕ)) and the induced gravity (IG) model proposed by Sakharov and Zee. After a careful study of the obtained solutions we may conclude that the solutions are quite similar although the IG model shows some peculiarities.

  2. Game theory to characterize solutions of a discrete-time Hamilton-Jacobi equation

    NASA Astrophysics Data System (ADS)

    Toledo, Porfirio

    2013-12-01

    We study the behavior of solutions of a discrete-time Hamilton-Jacobi equation in a minimax framework of game theory. The solutions of this problem represent the optimal payoff of a zero-sum game of two players, where the number of moves between the players converges to infinity. A real number, called the critical value, plays a central role in this work; this number is the asymptotic average action of optimal trajectories. The aim of this paper is to show the existence and characterization of solutions of a Hamilton-Jacobi equation for this kind of games.

  3. Cosmological solutions in five-dimensional Einstein-Maxwell-dilaton theory

    NASA Astrophysics Data System (ADS)

    Ghezelbash, A. M.

    2015-04-01

    We construct new classes of exact cosmological solutions to five-dimensional Einstein-Maxwell-dilaton theory with two coupling constants for the dilaton-Maxwell term and the dilaton-cosmological constant term. All the solutions are nonstationary, and the solutions where both coupling constants are nonzero are almost regular everywhere. The size of the spatial section of the asymptotic metric shrinks to zero at early times and increases to infinitely large at very late times. The cosmological constant depends on the dilaton coupling constant and can take positive, zero, or negative values.

  4. Thin airfoil theory based on approximate solution of the transonic flow equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R; Alksne, Alberta Y

    1957-01-01

    A method is presented for the approximate solution of the nonlinear equations transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.

  5. Thin airfoil theory based on approximate solution of the transonic flow equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R; Alksne, Alberta Y

    1958-01-01

    A method is presented for the approximate solution of the nonlinear equations of transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.

  6. Solid-solution aqueous-solution equilibria: thermodynamic theory and representation

    USGS Publications Warehouse

    Glynn, P.D.; Reardon, E.J.

    1990-01-01

    Thorstenson and Plummer's (1977) "stoichiometric saturation' model is reviewed, and a general relation between stoichiometric saturation Kss constants and excess free energies of mixing is derived for a binary solid-solution B1-xCxA: GE = RT[ln Kss - xln(xKCA) - (l-x)ln((l-x)KBA)]. This equation allows a suitable excess free energy function, such as Guggenheim's (1937) sub-regular function, to be fitted from experimentally determined Kss constants. Solid-phase free energies and component activity-coefficients can then be determined from one or two fitted parameters and from the endmember solubility products KBA and KCA. A general form of Lippmann's (1977,1980) "solutus equation is derived from an examination of Lippmann's (1977,1980) "total solubility product' model. Lippmann's ??II or "total solubility product' variable is used to represent graphically not only thermodynamic equilibrium states and primary saturation states but also stoichiometric saturation and pure phase saturation states. -from Authors

  7. Separation of the attractive and repulsive contributions to the adsorbate-adsorbate interactions of polar adsorbates on Si(100)

    NASA Astrophysics Data System (ADS)

    Lin, Ying-Hsiu; Jeng, Horng-Tay; Lin, Deng-Sung

    2015-11-01

    Dissociative adsorption of H2O, NH3, CH3OH and CH3NH2 polar molecules on the Si(100) surface results in a 1:1 mixture of two adsorbates (H and multi-atomic fragment A = OH, NH2, CH3O, CH3NH, respectively) on the surface. By using density functional theory (DFT) calculations, the adsorption geometry, the total energies and the charge densities for various possible ordered structures of the mixed adsorbate layer have been found. Analyzing the systematic trends in the total energies unveils concurrently the nearest-neighbor interactions ENN and the next nearest-neighbor interactions ENNN between two polar adsorbates A. In going from small to large polar adsorbates, ENN's exhibit an attractive-to-repulsive crossover behavior, indicating that they include competing attractive and repulsive contributions. Exploration of the charge density distributions allows the estimation of the degree of charge overlapping between immediately neighboring A's, the resulting contribution of the steric repulsions, and that of the attractive interactions to the corresponding ENN's. The attractive contributions to nearest neighboring adsorbate-adsorbate interactions between the polar adsorbates under study are shown to result from hydrogen bonds or dipole-dipole interactions.

  8. A theory of time-dependent compaction by fracturing and pressure solution

    NASA Astrophysics Data System (ADS)

    Keszthelyi, Daniel; Dysthe, Dag Kristian; Jamtveit, Bjørn

    2016-04-01

    Porous rocks under compressional stress conditions are subject to compaction creep. A previous micromechanical model, dealing with (partially) water-filled carbonates was able to predict strain rates of the compaction at macroscopic level by combining microscopic fracturing and pressure solution at microscopic level and using a statistical upscaling. Building on this model we investigated the time-dependence of the pressure solution and the overall compaction and created a new theory of compaction by developing a statistical theory of time-dependence of pressure solution. Long-term creep experiments on carbonate samples were used to test the model which was able to predict the rate of compaction and its time-dependence in largely different effective stress, temperature and fluid chemistry conditions.

  9. Complex time solutions with nontrivial topology and multiparticle scattering in Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Gould, Thomas M.; R. Poppitz, Erich

    1993-08-01

    A classical solution in Yang-Mills thoery is given a new semiclassical interpretation in terms of particle scattering. It solves the complex time boundary value problem which arises in the semiclassical approximation to a multiparticle transition probability in the one-instanton sector at fixed energy. The imaginary part of the action of the solution on the complex time contour and its topological charge obey the same relation as the self-dual Euclidean configurations. Hence the solution is relevant for the problem of tunneling with fermion number violation in the electroweak theory. It describes transitions from an initial state with a smaller number of particles to a final state with a larger umber of particles. The implications of these results for multiparticle production in the electroweak theory are also discussed.

  10. Gravitational wave solutions in string and M-theory AdS backgrounds

    SciTech Connect

    Kumar, Alok; Kunduri, Hari K.

    2004-11-15

    In this paper, we present several gravitational wave solutions in AdS{sub 5}xS{sup 5} string backgrounds, as well as in AdS{sub 7}xS{sup 4} and AdS{sub 4}xS{sup 7} backgrounds in M theory, generalizing the results of Phys. Lett. B 594, 368 (2004).. In each case, we present the general form of such solutions and give explicit examples, preserving certain amount of supersymmetry, by taking limits on known Bogomol'nyi-Prasad-Sommerfield D3 and M2, M5-brane solutions in pp-wave backgrounds. A key feature of our examples is the possibility of a wider variety of wave profiles, than in pure gravity and string/M-theory examples known earlier, coming from the presence of various p-form field strengths appearing in the gravitational wave structure.

  11. McMillan-Mayer theory of solutions revisited: Simplifications and extensions

    NASA Astrophysics Data System (ADS)

    Vafaei, Shaghayegh; Tomberli, Bruno; Gray, C. G.

    2014-10-01

    McMillan and Mayer (MM) proved two remarkable theorems in their paper on the equilibrium statistical mechanics of liquid solutions. They first showed that the grand canonical partition function for a solution can be reduced to one with an effectively solute-only form, by integrating out the solvent degrees of freedom. The total effective solute potential in the effective solute grand partition function can be decomposed into components which are potentials of mean force for isolated groups of one, two, three, etc., solute molecules. Second, from the first result, now assuming low solute concentration, MM derived an expansion for the osmotic pressure in powers of the solute concentration, in complete analogy with the virial expansion of gas pressure in powers of the density at low density. The molecular expressions found for the osmotic virial coefficients have exactly the same form as the corresponding gas virial coefficients, with potentials of mean force replacing vacuum potentials. In this paper, we restrict ourselves to binary liquid solutions with solute species A and solvent species B and do three things: (a) By working with a semi-grand canonical ensemble (grand with respect to solvent only) instead of the grand canonical ensemble used by MM, and avoiding graphical methods, we have greatly simplified the derivation of the first MM result, (b) by using a simple nongraphical method developed by van Kampen for gases, we have greatly simplified the derivation of the second MM result, i.e., the osmotic pressure virial expansion; as a by-product, we show the precise relation between MM theory and Widom potential distribution theory, and (c) we have extended MM theory by deriving virial expansions for other solution properties such as the enthalpy of mixing. The latter expansion is proving useful in analyzing ongoing isothermal titration calorimetry experiments with which we are involved. For the enthalpy virial expansion, we have also changed independent variables

  12. The role of surface chemistry and solution pH on the removal of Pb2+ and Cd2+ ions via effective adsorbents from low-cost biomass.

    PubMed

    El-Hendawy, Abdel-Nasser A

    2009-08-15

    A deep understanding of adsorption of Pb(2+) and Cd(2+) ions from their aqueous solutions on activated carbons and their HNO(3)-oxidized forms has been attempted. These activated carbons were obtained from date pits using different activation methods. Adsorption isotherms of Pb(2+) and Cd(2+) ions were determined from solutions at pH 3 and 5.9. The results revealed that all obtained isotherms exhibited the model fitting according to Langmuir equation. The oxidized samples prone, slightly, to the high affinity isotherm type. The results revealed also that the investigated carbons removed appreciable amounts of lead and cadmium ions which increased by increasing pH of solutions from 3 to 5.9. The adsorption capacity of the investigated carbons also increased by HNO(3) acid surface treatment. The results were discussed in light of a possible chemical modification by nitric acid resulting in the creation of a large number of surface functional oxygen species. This interpretation was confirmed by FTIR investigation. The solution-pH and the surface chemistry of the carbons were found to play a decisive role in the uptake of these heavy metal ions from aqueous solutions rather than the carbon texture characteristics. PMID:19195774

  13. Adsorption of thorium(IV) from simulated radioactive solutions using a novel electrospun PVA/TiO2/ZnO nanofiber adsorbent functionalized with mercapto groups: Study in single and multi-component systems

    NASA Astrophysics Data System (ADS)

    Alipour, Dariush; Keshtkar, Ali Reza; Moosavian, Mohammad Ali

    2016-03-01

    The novel polyvinyl alcohol/titanium oxide/zinc oxide (PVA/TiO2/ZnO) nanofiber adsorbent functionalized with 3-mercaptopropyltrimethoxysilane (TMPTMS) was prepared by electrospinning method and its potential was investigated for the adsorption of thorium from single and multi-metal aqueous solutions. The prepared adsorbent was characterized by FTIR, SEM and BET analysis. The influences of different operational parameters such as pH, ionic strength, equilibrium time, initial concentration and temperature were studied in batch mode. Investigation of ionic strength effect showed that the addition of NaNO3 to metal solution has a slight effect on the thorium adsorption, whereas pH value has a serious effect on the thorium adsorption at pH values lower than 4. The double-exponential model described the adsorption of Th(IV) ions much better than other kinetic models within both the single and multi-component systems. Among various isotherm models used, the equilibrium data of Th(IV) conformed the Langmuir isotherm in the single system, while those were best fitted by Dubinin-Radushkevich (D-R) isotherm in multi-component system. Thermodynamic parameters such as ΔH°, ΔS°, and ΔG° indicated that the nature of adsorption process was spontaneous, endothermic and thermodynamically favored. The inhibitory effect of other metal ions on the adsorption capacity of Th(IV) was in order of Al(III) > Cu(II) > Cd(II) > Ni(II) > U(VI) > Fe(II).

  14. Duality rotations and type D solutions of Einstein-Born-Infeld theory

    NASA Astrophysics Data System (ADS)

    Salazar, H.; Garcia, A.; Plebanski, J. F.

    Explicit type D solutions, which generalize the charged Taub-NUT metric with cosmological constant, are constructed within nonlinear electrodynamics of the Born-Infeld type, constrained by the condition that freedom of duality rotations is included. The Carter (+,-) type D separable metrics in an optimal coordinatization is discussed, and the nonlinear electrodynamics in general relativity is described in terms of the null tetrad formalism. The class of nonlinear theories endowed with the freedom of duality rotations is defined. It is shown that B(+,-) branches are indeed carriers of solutions to the dynamical scheme of nonlinear electrodynamics, deriving explicit solutions which generalize the Taub-NUT charged solutions with lambda for the case of 'nonlinear charges'.

  15. Exploring Lovelock theory moduli space for Schrödinger solutions

    NASA Astrophysics Data System (ADS)

    Jatkar, Dileep P.; Kundu, Nilay

    2016-09-01

    We look for Schrödinger solutions in Lovelock gravity in D > 4. We span the entire parameter space and determine parametric relations under which the Schrödinger solution exists. We find that in arbitrary dimensions pure Lovelock theories have Schrödinger solutions of arbitrary radius, on a co-dimension one locus in the Lovelock parameter space. This co-dimension one locus contains the subspace over which the Lovelock gravity can be written in the Chern-Simons form. Schrödinger solutions do not exist outside this locus and on this locus they exist for arbitrary dynamical exponent z. This freedom in z is due to the degeneracy in the configuration space. We show that this degeneracy survives certain deformation away from the Lovelock moduli space.

  16. The solution of the Wertheim association theory for molecular liquids: Application to hydrogen fluoride

    NASA Astrophysics Data System (ADS)

    Fries, P. H.; Richardi, J.

    2000-11-01

    A general numerical method for solving the Wertheim association theory in the case of fully anisotropic polyatomic rigid molecules is proposed. In order to handle the nonspherical shapes of the molecules, the Wertheim association theory is combined with the rotational invariant approach of the molecular Ornstein-Zernike (MOZ) method. Therefore, this approach is called the WMOZ method. It is carried out in the association hypernetted chain (AHNC) approximation which is the only approximation and which consists of the neglect of the bridge functions. The method of solution is implemented by translating the set operations appearing in the Wertheim association theory into an algebraic formalism developed through a one-to-one correspondence between subsets and binary numbers. The Wertheim association theory is explicitly solved for hydrogen fluoride using two interaction site models. For these models, site-site distribution functions, internal excess energies, and dielectric constants obtained by the MOZ and WMOZ methods are compared to the exact molecular dynamics results. The WMOZ method strongly improves the structural description of the H bonding in comparison with the MOZ approximation. The quality of the dielectric and thermodynamic results obtained by the WMOZ approach is discussed in comparison with the simulation values. To our knowledge, this is the first solution of the Wertheim association theory for a liquid of particles of nonspherical shapes.

  17. Theory for solvent, momentum, and energy transfer between a surfactant solution and a vapor atmosphere.

    PubMed

    Fried, Eliot; Shen, Amy Q; Gurtin, Morton E

    2006-06-01

    We develop a complete set of equations governing the evolution of a sharp interface separating a volatile-solvent/nonvolatile-surfactant solution from a vapor atmosphere. In addition to a sorption isotherm equation and the conventional balances for mass, linear momentum, and energy, these equations include an alternative to the Hertz-Knudsen-Langmuir equation familiar from conventional theories of evaporation and condensation. This additional equation arises from a consideration of configurational forces within a thermodynamical framework. While the notion of configurational forces is well developed and understood for the description of materials that, like crystalline solids, possess natural reference configurations, very little has been done regarding their role in materials, such as viscous fluids, that do not possess preferred reference states. We therefore provide comprehensive developments of configurational forces, the balance of configurational momentum, and configurational thermodynamics. Our treatment does not require a choice of reference configuration. The general evolution equations arising from our theory account for the thermodynamic structure of the solution and the interface and for sources of dissipation related to the transport of surfactant, momentum, and heat in the solution and within the interface along with the transport of solute, momentum, kinetic energy, and heat across the interface. Moreover, the equations account for the Soret and Dufour effects in the solution and on the interface and for observed discontinuities of the temperature and chemical potential across the interface. Due to the complexity of these equations, we provide approximate equations which we compare to equations preexistent in the literature. PMID:16906840

  18. Linear Stability of Elliptic Lagrangian Solutions of the Planar Three-Body Problem via Index Theory

    NASA Astrophysics Data System (ADS)

    Hu, Xijun; Long, Yiming; Sun, Shanzhong

    2014-09-01

    It is well known that the linear stability of Lagrangian elliptic equilateral triangle homographic solutions in the classical planar three-body problem depends on the mass parameter and the eccentricity . We are not aware of any existing analytical method which relates the linear stability of these solutions to the two parameters directly in the full rectangle [0, 9] × [0, 1), aside from perturbation methods for e > 0 small enough, blow-up techniques for e sufficiently close to 1, and numerical studies. In this paper, we introduce a new rigorous analytical method to study the linear stability of these solutions in terms of the two parameters in the full ( β, e) range [0, 9] × [0, 1) via the ω-index theory of symplectic paths for ω belonging to the unit circle of the complex plane, and the theory of linear operators. After establishing the ω-index decreasing property of the solutions in β for fixed , we prove the existence of three curves located from left to right in the rectangle [0, 9] × [0, 1), among which two are -1 degeneracy curves and the third one is the right envelope curve of the ω-degeneracy curves, and show that the linear stability pattern of such elliptic Lagrangian solutions changes if and only if the parameter ( β, e) passes through each of these three curves. Interesting symmetries of these curves are also observed. The linear stability of the singular case when the eccentricity e approaches 1 is also analyzed in detail.

  19. Solubilities of Solutes in Ionic Liquids from a SimplePerturbed-Hard-Sphere Theory

    SciTech Connect

    Qin, Yuan; Prausnitz, John M.

    2005-09-20

    In recent years, several publications have provided solubilities of ordinary gases and liquids in ionic liquids. This work reports an initial attempt to correlate the experimental data using a perturbed-hard-sphere theory; the perturbation is based on well-known molecular physics when the solution is considered as a dielectric continuum. For this correlation, the most important input parameters are hard-sphere diameters of the solute and of the cation and anion that constitute the ionic liquid. In addition, the correlation uses the solvent density and the solute's polarizability and dipole and quadrupole moments, if any. Dispersion-energy parameters are obtained from global correlation of solubility data. Results are given for twenty solutes in several ionic liquids at normal temperatures; in addition, some results are given for gases in two molten salts at very high temperatures. Because the theory used here is much simplified, and because experimental uncertainties (especially for gaseous solutes) are often large, the accuracy of the correlation presented here is not high; in general, predicted solubilities (Henry's constants) agree with experiment to within roughly {+-} 70%. As more reliable experimental data become available, modifications in the characterizing parameters are likely to improve accuracy. Nevertheless, even in its present form, the correlation may be useful for solvent screening in engineering design.

  20. Classical nucleation theory for solute precipitation amended with diffusion and reaction processes near the interface

    NASA Astrophysics Data System (ADS)

    Borisenko, Alexander

    2016-05-01

    During the processes of nucleation and growth of a precipitate cluster from a supersaturated solution, the diffusion flux between the cluster and the solution changes the solute concentration near the cluster-solution interface from its average bulk value. This feature affects the rates of attachment and detachment of solute atoms at the interface, and, therefore, the entire nucleation-growth kinetics is altered. Unless quite obvious, this effect has been ignored in classical nucleation theory. To illustrate the results of this approach, for the case of homogeneous nucleation, we calculate the total solubility and the nucleation rate as functions of two parameters of the model (the reduced interface energy and the inverse second Damköhler number), and we compare these results to the classical ones. One can conclude that discrepancies with classical nucleation theory are great in the diffusion-limited regime, when the rate of bulk diffusion is small compared to the rate of interface reactions, while in the opposite interface-limited case they vanish.

  1. Dielectric behavior for saline solutions from renormalized diagrammatically proper interaction site model theory.

    PubMed

    Dyer, Kippi M; Perkyns, John S; Pettitt, B Montgomery

    2016-10-19

    We consider the dielectric response of angularly dependent site-site theories for models of aqueous saline solutions. We find that we can use relatively low order approximations of the angularly dependent correlation functions with correct long ranged behavior to obtain good estimates of the dielectric constant for three site water models and simple 1-1 salts. We find that the solution thermodynamics results for this level of theory, as measured by the Kirkwood G integrals and the excess chemical potentials, are in good quantitative agreement with simulation even when the details of the short ranged structure is not as accurately determined. We find that the dielectric constant predictions of both the pure fluid and the salt-water mixtures are similarly predictive, in comparison to both simulation and experiment. PMID:27546725

  2. Use of percolation theory and Latin hypercube sampling in field-scale solute transport investigations

    SciTech Connect

    Luxmoore, R.J.; Jardine, P.M.; Gardner, R.H. ); Wilson, G.V. . Dept. of Plant and Soil Science)

    1990-01-01

    Investigations of rain-fed solute transport have been conducted at a forested hillslope site by using an in situ soil pedon and a subsurface hydrologic monitoring facility. Complementary solute transport studies on undisturbed soil columns taken from the field site have not provided data that can be directly applied to the field situation. Scaling up from columns to pedons and from pedons to hillslopes is being evaluated with percolation theory and Latin hypercube sampling methods. Percolation theory provides a means of identifying mobile zones and stagnant zones for given soil structural attributes which can be compared with column dye tracing results. The generation of frequency distributions of backwater and backbone porosities for a range of total soil porosities and pore arrangements may provide a stochastic representation of soil systems suitable for scaling up from the column scale to the pedon using the Latin hypercube sampling method. 9 refs.

  3. The persistence length of adsorbed dendronized polymers

    NASA Astrophysics Data System (ADS)

    Grebikova, Lucie; Kozhuharov, Svilen; Maroni, Plinio; Mikhaylov, Andrey; Dietler, Giovanni; Schlüter, A. Dieter; Ullner, Magnus; Borkovec, Michal

    2016-07-01

    The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role.The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth

  4. Molecular Adsorber Coating

    NASA Technical Reports Server (NTRS)

    Straka, Sharon; Peters, Wanda; Hasegawa, Mark; Hedgeland, Randy; Petro, John; Novo-Gradac, Kevin; Wong, Alfred; Triolo, Jack; Miller, Cory

    2011-01-01

    A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.

  5. A comparative study of As(III) and As(V) in aqueous solutions and adsorbed on iron oxy-hydroxides by Raman spectroscopy.

    PubMed

    Müller, Katharina; Ciminelli, Virgínia S T; Dantas, Maria Sylvia S; Willscher, Sabine

    2010-11-01

    The sorption of the arsenite (AsO(3)(3-)) and the arsenate (AsO(4)(3-)) ions and their conjugate acids onto iron oxides is one of main processes controlling the distribution of arsenic in the environment. The present work intends to provide a large vibrational spectroscopic database for comparison of As(III) and As(V) speciation in aqueous solutions and at the iron oxide - solution interface. With this purpose, ferrihydrite, feroxyhyte, goethite and hematite were firstly synthesized, characterized in detail and used for adsorption experiments. Raman spectra were recorded from As(III) and As(V) aqueous solutions at various pH conditions selected in order to highlight arsenic speciation. Raman Scattering and Diffuse Reflectance Infrared Fourier Transform (DRIFT) studies were carried out to examine the respective As-bonding mechanisms. The collected data were curve-fitted and discussed according to molecular symmetry concepts. X-ray Absorption Near Edge Spectroscopy (XANES) was applied to confirm the oxidation state of the sorbed species. The comprehensive spectroscopic investigation contributes to a better understanding of arsenic complexation by iron oxides. PMID:20599245

  6. Emergence of fluctuating traveling front solutions in macroscopic theory of noisy invasion fronts.

    PubMed

    Meerson, Baruch; Vilenkin, Arkady; Sasorov, Pavel V

    2013-01-01

    The position of an invasion front, propagating into an unstable state, fluctuates because of the shot noise coming from the discreteness of reacting particles and stochastic character of the reactions and diffusion. A recent macroscopic theory [Meerson and Sasorov, Phys. Rev. E 84, 030101(R) (2011)] yields the probability of observing, during a long time, an unusually slow front. The theory is formulated as an effective Hamiltonian mechanics which operates with the density field and the conjugate "momentum" field. Further, the theory assumes that the most probable density field history of an unusually slow front represents, up to small corrections, a traveling front solution of the Hamilton equations. Here we verify this assumption by solving the Hamilton equations numerically for models belonging to the directed percolation universality class. PMID:23410293

  7. Gravitational waves and stability of cosmological solutions in the theory with anomaly-induced corrections

    SciTech Connect

    Fabris, Júlio C.; Pelinson, Ana M.; Salles, Filipe de O.; Shapiro, Ilya L. E-mail: ana.pelinson@gmail.com E-mail: shapiro@fisica.ufjf.br

    2012-02-01

    The dynamics of metric perturbations is explored in the gravity theory with anomaly-induced quantum corrections. Our first purpose is to derive the equation for gravitational waves in this theory on the general homogeneous and isotropic background, and then verify the stability of such background with respect to metric perturbations. The problem under consideration has several interesting applications. Our first purpose is to explore the stability of the classical cosmological solutions in the theory with quantum effects taken into account. There is an interesting literature about stability of Minkowski and de Sitter spaces and here we extend the consideration also to the radiation and matter dominated cosmologies. Furthermore, we analyze the behavior of metric perturbations during inflationary period, in the stable phase of the Modified Starobinsky inflation.

  8. {N} =2 supersymmetric Janus solutions and flows: from gauged supergravity to M theory

    NASA Astrophysics Data System (ADS)

    Pilch, Krzysztof; Tyukov, Alexander; Warner, Nicholas P.

    2016-05-01

    We investigate a family of SU(3)×U(1)×U(1)-invariant holographic flows and Janus solutions obtained from gauged {N} = 8 supergravity in four dimensions. We give complete details of how to use the uplift formulae to obtain the corresponding solutions in M theory. While the flow solutions appear to be singular from the four-dimensional perspective, we find that the eleven-dimensional solutions are much better behaved and give rise to interesting new classes of compactification geometries that are smooth, up to orbifolds, in the infra-red limit. Our solutions involve new phases in which M2 branes polarize partially or even completely into M5 branes. We derive the eleven-dimensional supersymmetries and show that the eleven-dimensional equations of motion and BPS equations are indeed satisfied as a consequence of their four-dimensional counterparts. Apart from elucidating a whole new class of eleven-dimensional Janus and flow solutions, our work provides extensive and highly non-trivial tests of the recently-derived uplift formulae.

  9. 2+1 dimensional magnetically charged solutions in Einstein-power-Maxwell theory

    NASA Astrophysics Data System (ADS)

    Mazharimousavi, S. Habib; Gurtug, O.; Halilsoy, M.; Unver, O.

    2011-12-01

    We obtain a class of magnetically charged solutions in 2+1 dimensional Einstein-Power-Maxwell theory. In the linear Maxwell limit, such horizonless solutions are known to exist. We show that in 3D geometry, black hole solutions with magnetic charge do not exist even if it is sourced by the power-Maxwell field. Physical properties of the solution with particular power k of the Maxwell field is investigated. The true timelike naked curvature singularity develops when k>1 which constitutes one of the striking effects of the power-Maxwell field. For specific power parameter k, the occurrence of a timelike naked singularity is analyzed in the quantum mechanical point of view. Quantum test fields obeying the Klein-Gordon and the Dirac equations are used to probe the singularity. It is shown that the class of static pure magnetic spacetime in the power-Maxwell theory is quantum-mechanically singular when it is probed with fields obeying Klein-Gordon and Dirac equations in the generic case.

  10. Pure gauge configurations and tachyon solutions to string field theories equations of motion

    NASA Astrophysics Data System (ADS)

    Aref'eva, Irina Ya.; Gorbachev, Roman V.; Grigoryev, Dmitry A.; Khromov, Pavel N.; Maltsev, Maxim V.; Medvedev, Peter B.

    2009-05-01

    In construction of analytical solutions to open string field theories pure gauge configurations parameterized by wedge states play an essential role. These pure gauge configurations are constructed as perturbation expansions and to guaranty that these configurations are asymptotical solutions to equations of motion one needs to study convergence of the perturbation expansions. We demonstrate that for the large parameter of the perturbation expansion these pure gauge truncated configurations give divergent contributions to the equation of motion on the subspace of the wedge states. We perform this demonstration numerically for the pure gauge configurations related to tachyon solutions for the bosonic and NS fermionic SFT. By the numerical calculations we also show that the perturbation expansions are cured by adding extra terms. These terms are nothing but the terms necessary to make valued the Sen conjectures.

  11. Theoretical aspects of pressure and solute denaturation of proteins: A Kirkwood-buff-theory approach

    NASA Astrophysics Data System (ADS)

    Ben-Naim, Arieh

    2012-12-01

    A new approach to the problem of pressure-denaturation (PD) and solute-denaturation (SD) of proteins is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. It is found that both problems have one factor in common; the excluded volumes of the folded and the unfolded forms with respect to the solvent molecules. It is shown that solvent-induced effects operating on hydrophilic groups along the protein are probably the main reason for PD. On the other hand, the SD depends on the preferential solvation of the folded and the unfolded forms with respect to solvent and co-solvent molecules.

  12. Lagrangian theory of structure formation in relativistic cosmology. III. Gravitoelectric perturbation and solution schemes at any order

    NASA Astrophysics Data System (ADS)

    Alles, Alexandre; Buchert, Thomas; Al Roumi, Fosca; Wiegand, Alexander

    2015-07-01

    The relativistic generalization of the Newtonian Lagrangian perturbation theory is investigated. In previous works, the first-order trace solutions that are generated by the spatially projected gravitoelectric part of the Weyl tensor were given together with extensions and applications for accessing the nonperturbative regime. We furnish here construction rules to obtain from Newtonian solutions the gravitoelectric class of relativistic solutions, for which we give the complete perturbation and solution schemes at any order of the perturbations. By construction, these schemes generalize the complete hierarchy of solutions of the Newtonian Lagrangian perturbation theory.

  13. One-dimensional fossil-like γ-Fe2O3@carbon nanostructure: preparation, structural characterization and application as adsorbent for fast and selective recovery of gold ions from aqueous solution.

    PubMed

    Gunawan, Poernomo; Xiao, Wen; Chua, Marcus Wen Hao; Tan, Cheryl Poh-Choo; Ding, Jun; Zhong, Ziyi

    2016-10-14

    One-dimensional (1D) magnetic nanostructures with high thermal stability have important industrial applications, but their fabrication remains a big challenge. Herein we demonstrate a scalable approach for the preparation of stable 1D γ-Fe2O3@carbon, which is also applicable for other metal oxide-core and carbon-shell nanostructures, such as 1D TiO2@carbon. One-dimensional ferric oxyhydroxide (α-FeO(OH)) was initially prepared by a hydrothermal method, followed by carbon coating through hydrothermal treatment of the resulting metal oxide in glucose solution. After calcination in N2 gas at 500 °C and subsequent exposure to air, the initial carbon-coated 1D α-Fe2O3 was converted to 1D γ-Fe2O3@carbon, which was very stable without any observed changes even after 1.5 years of storage under ambient conditions. The materials were then used as adsorbents and found to be highly selective towards Au (III) adsorption, of which the maximum adsorption capacity is about 600 mg Au/g sorbent (1132 mg Au/g carbon). The spent sorbent containing Au after adsorption can be readily collected by applying a magnetic field due to the presence of the magnetic core, and the adsorbed Au particles are subsequently recovered after the combustion and dissolution of the sorbent. This work demonstrates not only a facile approach to the fabrication of robust 1D magnetic materials with a stable carbon shell, but also a possible cyanide-free process for the fast and selective recovery of gold from electronic waste and industrial water. PMID:27585547

  14. Advances in numerical solutions to integral equations in liquid state theory

    NASA Astrophysics Data System (ADS)

    Howard, Jesse J.

    Solvent effects play a vital role in the accurate description of the free energy profile for solution phase chemical and structural processes. The inclusion of solvent effects in any meaningful theoretical model however, has proven to be a formidable task. Generally, methods involving Poisson-Boltzmann (PB) theory and molecular dynamic (MD) simulations are used, but they either fail to accurately describe the solvent effects or require an exhaustive computation effort to overcome sampling problems. An alternative to these methods are the integral equations (IEs) of liquid state theory which have become more widely applicable due to recent advancements in the theory of interaction site fluids and the numerical methods to solve the equations. In this work a new numerical method is developed based on a Newton-type scheme coupled with Picard/MDIIS routines. To extend the range of these numerical methods to large-scale data systems, the size of the Jacobian is reduced using basis functions, and the Newton steps are calculated using a GMRes solver. The method is then applied to calculate solutions to the 3D reference interaction site model (RISM) IEs of statistical mechanics, which are derived from first principles, for a solute model of a pair of parallel graphene plates at various separations in pure water. The 3D IEs are then extended to electrostatic models using an exact treatment of the long-range Coulomb interactions for negatively charged walls and DNA duplexes in aqueous electrolyte solutions to calculate the density profiles and solution thermodynamics. It is found that the 3D-IEs provide a qualitative description of the density distributions of the solvent species when compared to MD results, but at a much reduced computational effort in comparison to MD simulations. The thermodynamics of the solvated systems are also qualitatively reproduced by the IE results. The findings of this work show the IEs to be a valuable tool for the study and prediction of

  15. Amino Acid-Based Stabilization of Oxide Nanocrystals in Polar Media: From Insight in Ligand Exchange to Solution ¹H NMR Probing of Short-Chained Adsorbates.

    PubMed

    De Roo, Jonathan; Coucke, Sofie; Rijckaert, Hannes; De Keukeleere, Katrien; Sinnaeve, Davy; Hens, Zeger; Martins, José C; Van Driessche, Isabel

    2016-03-01

    Ligand exchange is a crucial step between nanocrystal synthesis and nanocrystal application. Although colloidal stability and ligand exchange in nonpolar media are readily established, the exchange of native, hydrophobic ligands with polar ligands is less systematic. In this paper, we present a versatile ligand exchange strategy for the phase transfer of carboxylic acid capped HfO2 and ZrO2 nanocrystals to various polar solvents, based on small amino acids as the incoming ligand. To gain insight in the fundamental mechanism of the exchange, we study this system with a combination of FTIR, zeta potential measurements, and solution (1)H NMR techniques. The detection of surface-associated, small ligands with solution NMR proves challenging in this respect. Tightly bound amino acids are undetectable, but their existence can be proven through displacement with other ligands in titration experiments. Alternatively, we find that methyl moieties belonging to bound species can circumvent these limitations because of their more favorable relaxation properties as a result of internal mobility. As such, our results are not limited to amino acids but to any short-chained ligand and will therefore facilitate the rigorous investigation and understanding of various ligand exchange processes. PMID:26854070

  16. Development of the Molecular Adsorber Coating for Spacecraft and Instrument Interiors

    NASA Technical Reports Server (NTRS)

    Abraham, Nithin

    2011-01-01

    On-orbit Molecular Contamination occurs when materials outgas and deposit onto very sensitive interior surfaces of the spacecraft and instruments. The current solution, Molecular Adsorber Pucks, has disadvantages, which are reviewed. A new innovative solution, Molecular Adsorber Coating (MAC), is currently being formulated, optimized, and tested. It is a sprayable alternative composed of Zeolite-based coating with adsorbing properties.

  17. Macromolecular Stabilization by Excluded Cosolutes: Mean Field Theory of Crowded Solutions.

    PubMed

    Sapir, Liel; Harries, Daniel

    2015-07-14

    We propose a mean field theory to account for the experimentally determined temperature dependence of protein stabilization that emerges in solutions crowded by preferentially excluded cosolutes. Based on regular solution theory and employing the Flory-Huggins approximation, our model describes cosolutes in terms of their size, and two temperature-dependent microscopic parameters that correspond to macromolecule-cosolute and bulk solution interactions. The theory not only predicts a "depletion force" that can account for the experimentally observed stabilization of protein folding or association in the presence of excluded cosolutes but also predicts the full range of associated entropic and enthalpic components. Remarkably, depending on cosolute identity and in accordance with experiments, the theory describes entropically as well as enthalpically dominated depletion forces, even those disfavored by entropy. This emerging depletion attraction cannot be simply linked to molecular volumes. Instead, the relevant parameter is an effective volume that represents an interplay between solvent, cosolute, and macromolecular interactions. We demonstrate that the apparent depletion free energy is often accompanied by significant yet compensating entropy and enthalpy terms that, although having a net zero contribution to stabilization, can obscure the underlying molecular mechanism. This study underscores the importance of including often-neglected free energy terms that correspond to solvent-cosolute and cosolute-macromolecule interactions, which for most typical cosolutes are expected to be temperature dependent. We propose that experiments specifically aimed at resolving the temperature-dependence of cosolute exclusion from macromolecular surfaces should help reveal the full range of the underlying molecular mechanisms of the depletion force. PMID:26575781

  18. Density functional theory study of SO2-adsorbed Ni(1 1 1) and hydroxylated NiO(1 1 1) surface

    NASA Astrophysics Data System (ADS)

    Wei, Xin; Dong, Chaofang; Chen, Zhanghua; Xiao, Kui; Li, Xiaogang

    2015-11-01

    Spin polarized, DFT + U periodic calculation is used as an effective way to model the adsorption process of SO2 on hydroxylated NiO(1 1 1) surface. The adsorption of atomic O and O2 on the clean Ni(1 1 1) surface is calculated to investigate the forming process of passive film. The molecular and dissociated adsorptions of H2O on NiO(1 1 1) surface are evaluated to construct defect-free hydroxylated NiO(1 1 1) surface. The adsorption of SO2 and atomic O on clean Ni(1 1 1) surface is also investigated to compare with the adsorption capacity between passive film and substrate. With respect to the single adsorption process of SO2 on defect-free hydroxylated NiO(1 1 1) surface, the effects of O vacancy of surface and atomic O closed to the surface are investigated. The calculation results show that there is no chemical adsorption of SO2 on the defect-free hydroxylated NiO(1 1 1) surface with or without atomic O. Either single SO2 or SO2 with atomic O prefer adsorbing on the hydroxylated NiO(1 1 1) surface with O vacancies. The adsorption behavior is strengthened with the increase of percentage of surface O vacancy. The existence of atomic O leads to the production of SO3 on the hydroxylated NiO(1 1 1) surface and strengthens the adsorption capacity of SO2. Furthermore, the results also reveal the relationship between the charge transfer and the adsorption energy of SO2 and atomic O on the hydroxylated NiO(1 1 1) surface and clean Ni(1 1 1) surface. We inferred that broken passive film susceptibility to corrosion compare with substrate when surface O vacancies aggregate and its concentration large enough.

  19. Thiophilic adsorbents for RIA and ELISA procedures.

    PubMed

    Oscarsson, S; Chaga, G; Porath, J

    1991-10-25

    Three types of agarose derivatives have been prepared and investigated as adsorbents for radioimmunoassay and ELISA analysis. The analytical systems were evaluated using beta 2 microglobulin as a model. After a competitive reaction between the immunocomponents in solution, the formed immune complexes were adsorbed onto the adsorbent in the presence of 0.5 M potassium sulfate in 0.1 M Tris, pH 7.5. The binding constant between the interaction site on human IgG and the adsorbent 3-(2-pyridylthio)-2-hydroxypropylagarose (Py-S-gel) was determined to be 1.5 x 10(7) M-1 and the binding capacity was 20 mg/ml gel. The immune complex was desorbed by deleting potassium sulfate from the buffer, and only 0.5% of the total applied protein remained after washing the adsorbent with 0.5 M NaOH. The same adsorbent can be used repetitively with different systems. PMID:1940385

  20. BV analysis of tachyon fluctuation around multi-brane solutions in cubic string field theory

    NASA Astrophysics Data System (ADS)

    Hata, Hiroyuki

    2016-05-01

    We study whether the tachyon mode exists as a physical fluctuation on the 2-brane solution and on the tachyon vacuum solution in cubic open string field theory. Our analysis is based on the Batalin-Vilkovisky formalism. We first construct a set of six string states which corresponds to the set of fields and anti-fields containing the tachyon field. Whether the tachyon field can exist as a physical fluctuation is determined by the 6 × 6 matrix defining the anti-bracket in the present sector. If the matrix is degenerate/non-degenerate, the tachyon field is physical/unphysical. Calculations for the pure-gauge type solutions in the framework of the KBc algebra and using the K ɛ -regularization lead to the expected results. Namely, the matrix for the anti-bracket is degenerate/non-degenerate in the case of the 2-brane/tachyon-vacuum solution. Our analysis is not complete, in particular, in that we have not identified the four-fold degeneracy of tachyon fluctuation on the 2-brane solution, and moreover that the present six states do not satisfy the hermiticity condition.

  1. Moment tensor solutions estimated using optimal filter theory for 51 selected earthquakes, 1980-1984

    USGS Publications Warehouse

    Sipkin, S.A.

    1987-01-01

    The 51 global events that occurred from January 1980 to March 1984, which were chosen by the convenors of the Symposium on Seismological Theory and Practice, have been analyzed using a moment tensor inversion algorithm (Sipkin). Many of the events were routinely analyzed as part of the National Earthquake Information Center's (NEIC) efforts to publish moment tensor and first-motion fault-plane solutions for all moderate- to large-sized (mb>5.7) earthquakes. In routine use only long-period P-waves are used and the source-time function is constrained to be a step-function at the source (??-function in the far-field). Four of the events were of special interest, and long-period P, SH-wave solutions were obtained. For three of these events, an unconstrained inversion was performed. The resulting time-dependent solutions indicated that, for many cases, departures of the solutions from pure double-couples are caused by source complexity that has not been adequately modeled. These solutions also indicate that source complexity of moderate-sized events can be determined from long-period data. Finally, for one of the events of special interest, an inversion of the broadband P-waveforms was also performed, demonstrating the potential for using broadband waveform data in inversion procedures. ?? 1987.

  2. Comparison of shock structure solutions using independent continuum and kinetic theory approaches

    NASA Technical Reports Server (NTRS)

    Fiscko, Kurt A.; Chapman, Dean R.

    1988-01-01

    A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

  3. CFEST Coupled Flow, Energy & Solute Transport Version CFEST005 Theory Guide

    SciTech Connect

    Freedman, Vicky L.; Chen, Yousu; Gupta, Sumant K.

    2005-11-01

    This document presents the mathematical theory implemented in the CFEST (Coupled Flow, Energy, and Solute Transport) simulator. The simulator is a three-dimensional finite element model that can be used for evaluating flow and solute mass transport. Although the theory for thermal transport is presented in this guide, it has not yet been fully implemented in the simulator. The flow module is capable of simulating both confined and unconfined aquifer systems, as well as constant and variable density fluid flows. For unconfined aquifers, the model uses a moving boundary for the water table, deforming the numerical mesh so that the uppermost nodes are always at the water table. For solute transport, changes in concentration of a single dissolved chemical constituent are computed for advective and hydrodynamic transport, linear sorption represented by a retardation factor, and radioactive decay. Once fully implemented, transport of thermal energy in the groundwater and solid matrix of the aquifer can also be used to model aquifer thermal regimes. Mesh construction employs “collapsible”, hexahedral finite elements in a three-dimensional coordinate system. CFEST uses the Galerkin finite element method to convert the partial differential equations to algebraic form. To solve the coupled equations for momentum, solute and heat transport, either Picard or Newton-Raphson iterative schemes are used to treat nonlinearities. An upstream weighted residual finite-element method is used to solve the advective-dispersive transport and energy transfer equations, which circumvents problems of numerical oscillation problems. Matrix solutions of the flow and transport problems are performed using efficient iterative solvers available in ITPACK and PETSc, solvers that are available in the public domain. These solvers are based on the preconditioned conjugate gradient and ORTHOMIN methods for symmetric and a nonsymmetric matrices, respectively.

  4. Application of Brazilian kaolinite clay as adsorbent to removal of U(VI) from aqueous solution: Kinetic and thermodynamic of cation-basic interactions

    SciTech Connect

    Guerra, Denis L.; Leidens, Victor L.; Viana, Rubia R.; Airoldi, Claudio

    2010-05-15

    The compound N{sup 1}-[3-(trimethoxysilyl)propyl]diethylenetriamine was anchored onto Amazon kaolinite surface by heterogeneous route. The modified and natural kaolinite samples were characterized by transmission electron microscopy, scanning electron microscopic, X-ray diffraction, and nuclear magnetic nuclei of {sup 29}Si and {sup 13}C. The well-defined peaks obtained in the {sup 13}C NMR spectrum in the 5.0-62.1 ppm region confirmed the attachment of organic functional groups as pendant chains bonded into the porous clay. The ability of these materials to remove U(VI) from aqueous solution was followed by a series of adsorption isotherms adjusted to a Sips equation at room temperature and pH 4.0. The kinetic parameters analyzed by the Lagergren and Elovich models gave a good fit for a pseudo-second order reaction with k{sub 2} values 16.0 and 25.1 mmol g{sup -1} min{sup -1} ranges for natural and modified kaolinite clays, respectively. The energetic effects caused by metal ion adsorption were determined through calorimetric titrations. - Graphical abstract: This investigation reports the use of original and modified kaolinites as alternative absorbents. The compound N-[3-trimethoxysilyl)propyl]diethylenetriamine was anchored onto Amazon kaolinite surface by heterogeneous route.

  5. Regenerative adsorbent heat pump

    NASA Technical Reports Server (NTRS)

    Jones, Jack A. (Inventor)

    1991-01-01

    A regenerative adsorbent heat pump process and system is provided which can regenerate a high percentage of the sensible heat of the system and at least a portion of the heat of adsorption. A series of at least four compressors containing an adsorbent is provided. A large amount of heat is transferred from compressor to compressor so that heat is regenerated. The process and system are useful for air conditioning rooms, providing room heat in the winter or for hot water heating throughout the year, and, in general, for pumping heat from a lower temperature to a higher temperature.

  6. Cosmological solutions on Atiyah-Hitchin space in five-dimensional Einstein-Maxwell-Chern-Simons theory

    SciTech Connect

    Ghezelbash, A. M.

    2010-02-15

    We construct nonstationary exact solutions to five-dimensional Einstein-Maxwell-Chern-Simons theory with positive cosmological constant. The solutions are based on four-dimensional Atiyah-Hitchin space. In asymptotic regions, the solutions approach Gibbons-Perry-Sorkin monopole solutions. On the other hand, near the four-dimensional bolt of Atiyah-Hitchin space, our solutions show a bolt structure in five dimensions. The c function for the solutions shows monotonic increase in time, in agreement with the general expected behavior of the c function in asymptotically de Sitter spacetimes.

  7. SORPTION PROPERTIES OF MODEL COMPOUNDS ON C18 ADSORBENTS

    EPA Science Inventory

    The bonded silica adsorbent Bondapak-C18 was evaluated for removing organic matter from secondary sewage effluents and from solutions of pure organic compounds. The adsorbent is hydrophobic and its behavior with water samples may be erratic unless first wet with a solvent. Howeve...

  8. Improved implementation of Kirkwood-Buff solution theory in periodic molecular simulations.

    PubMed

    Nichols, Joseph W; Moore, Stan G; Wheeler, Dean R

    2009-11-01

    Kirkwood-Buff (KB) solution theory is a means to obtain certain thermodynamic derivatives from knowledge of molecular distributions. In actual practice the required integrals over radial distribution functions suffer inaccuracies due to finite-distance truncation effects and their use in closed systems. In this work we discuss how best to minimize these inaccuracies under traditional KB theory. In addition we implement a method for calculating KB quantities in molecular simulations with periodic boundary conditions and particularly within the canonical ensemble. The method is based on a finite-Fourier-series expansion of molecular concentration fluctuations and leads to more reliable results for a given computational effort. The procedure is validated and compared to the original method for a nonideal liquid mixture of Lennard-Jones particles intended to imitate a real system, carbon tetrafluoride, and methane. PMID:20364973

  9. Stresses in adhesively bonded joints: A closed form solution. [plate theory

    NASA Technical Reports Server (NTRS)

    Delale, F.; Erdogan, F.; Aydinoglu, M. N.

    1980-01-01

    The plane strain of adhesively bonded structures which consist of two different orthotropic adherents is considered. Assuming that the thicknesses of the adherends are constant and are small in relation to the lateral dimensions of the bonded region, the adherends are treated as plates. The transverse shear effects in the adherends and the in-plane normal strain in the adhesive are taken into account. The problem is reduced to a system of differential equations for the adhesive stresses which is solved in closed form. A single lap joint and a stiffened plate under various loading conditions are considered as examples. To verify the basic trend of the solutions obtained from the plate theory a sample problem is solved by using the finite element method and by treating the adherends and the adhesive as elastic continua. The plate theory not only predicts the correct trend for the adhesive stresses but also gives rather surprisingly accurate results.

  10. Slender-Body Theory Based On Approximate Solution of the Transonic Flow Equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R.; Alksne, Alberta Y.

    1959-01-01

    Approximate solution of the nonlinear equations of the small disturbance theory of transonic flow are found for the pressure distribution on pointed slender bodies of revolution for flows with free-stream, Mach number 1, and for flows that are either purely subsonic or purely supersonic. These results are obtained by application of a method based on local linearization that was introduced recently in the analysis of similar problems in two-dimensional flows. The theory is developed for bodies of arbitrary shape, and specific results are given for cone-cylinders and for parabolic-arc bodies at zero angle of attack. All results are compared either with existing theoretical results or with experimental data.

  11. Bose-Einstein condensation beyond perturbation theory: Goldstone singularities and instanton solution

    NASA Astrophysics Data System (ADS)

    Honkonen, Juha; Komarova, Marina V.; Nalimov, Mikhail Yu.

    2014-03-01

    Temperature Green functions are applied to the analysis of Bose-condensation of weakly interacting gas. The character of Goldstone singularities of correlation functions is established to all orders in perturbation theory. These singularities are regularized by the system volume. An anomalous volume dependence of the correlation functions is revealed. Quantum-field perturbation series are studied in the framework of the instanton approach. It is shown that there are no time-dependent instantons and that the time-independent instanton solutions exhibit factorial growth in large orders of the quantum-field perturbation expansion.

  12. System for absolute measurement of electrolytic conductivity in aqueous solutions based on van der Pauw's theory

    NASA Astrophysics Data System (ADS)

    Zhang, Bing; Lin, Zhen; Zhang, Xiao; Yu, Xiang; Wei, Jiali; Wang, Xiaoping

    2014-05-01

    Based on an innovative application of van der Pauw's theory, a system was developed for the absolute measurement of electrolytic conductivity in aqueous solutions. An electrolytic conductivity meter was designed that uses a four-electrode system with an axial-radial two-dimensional adjustment structure coupled to an ac voltage excitation source and signal collecting circuit. The measurement accuracy, resolution and repeatability of the measurement system were examined through a series of experiments. Moreover, the measurement system and a high-precision electrolytic conductivity meter were compared using some actual water samples.

  13. Black hole solutions in string theory with Gauss-Bonnet curvature correction

    SciTech Connect

    Maeda, Kei-ichi; Ohta, Nobuyoshi; Sasagawa, Yukinori

    2009-11-15

    We present the black hole solutions and analyze their properties in the superstring effective field theory with the Gauss-Bonnet curvature correction terms. We find qualitative differences in our results from those obtained in the truncated model in the Einstein frame. The main difference in our model from the truncated one is that the existence of a turning point in the mass-area curve, the mass-entropy curve, and the mass-temperature curve in five and higher dimensions, where we expect a change of stability. We also find a mass gap in our model, where there is no black hole solution. In five dimensions, there exists a maximum black hole temperature and the temperature vanishes at the minimum mass, which is not found in the truncated model.

  14. Video STM Studies of Adsorbate Diffusion at Electrochemical Interfaces

    NASA Astrophysics Data System (ADS)

    Tansel, T.; Magnussen, O. M.

    2006-01-01

    Direct in situ studies of the surface diffusion of isolated adsorbates at an electrochemical interface by high-speed scanning tunneling microscopy (video STM) are presented for sulfide adsorbates on Cu(100) in HCl solution. As revealed by a quantitative statistical analysis, the adsorbate motion can be described by thermally activated hopping between neighboring adsorption sites with an activation energy that increases linearly with electrode potential by 0.50 eV per V. This can be explained by changes in the adsorbate dipole moment during the hopping process and contributions from coadsorbates.

  15. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    SciTech Connect

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-28

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  16. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    SciTech Connect

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-22

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  17. Size-dependent error of the density functional theory ionization potential in vacuum and solution

    DOE PAGESBeta

    Sosa Vazquez, Xochitl A.; Isborn, Christine M.

    2015-12-22

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potentialmore » for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. As a result, in vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.« less

  18. Modeling of CO2 solubility in single and mixed electrolyte solutions using statistical associating fluid theory

    NASA Astrophysics Data System (ADS)

    Jiang, Hao; Panagiotopoulos, Athanassios Z.; Economou, Ioannis G.

    2016-03-01

    Statistical associating fluid theory (SAFT) is used to model CO2 solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an improved mean spherical approximation in the primitive model to represent the electrostatic interactions between ions, using a parameter K to correct the excess energies ("KMSA" for short). With the KMSA formalism, the proposed model is able to describe accurately mean ionic activity coefficients and liquid densities of electrolyte solutions including Na+, K+, Ca2+, Mg2+, Cl-, Br- and SO42- from 298.15 K to 473.15 K using mostly temperature independent parameters, with sole exception being the volume of anions. CO2 is modeled as a non-associating molecule, and temperature-dependent CO2-H2O and CO2-ion cross interactions are used to obtain CO2 solubilities in H2O and in single ion electrolyte solutions. Without any additional fitting parameters, CO2 solubilities in mixed electrolyte solutions and synthetic brines are predicted, in good agreement with experimental measurements.

  19. Adsorbent and adsorbent bed for materials capture and separation processes

    SciTech Connect

    Liu, Wei

    2011-01-25

    A method device and material for performing adsorption wherein a fluid mixture is passed through a channel in a structured adsorbent bed having a solid adsorbent comprised of adsorbent particles having a general diameter less than 100 um, loaded in a porous support matrix defining at least one straight flow channel. The adsorbent bed is configured to allow passage of a fluid through said channel and diffusion of a target material into said adsorbent under a pressure gradient driving force. The targeted molecular species in the fluid mixture diffuses across the porous support retaining layer, contacts the adsorbent, and adsorbs on the adsorbent, while the remaining species in the fluid mixture flows out of the channel.

  20. The modal solution to the Moon's orbit using canonical Floquet perturbation theory

    NASA Astrophysics Data System (ADS)

    Vogel, Kurt A.

    1993-12-01

    Using the restricted three body problem, the equations of motion (EOM) and Hamiltonian are computed for the moon's orbit in physical variables. A periodic orbit is found in the vicinity of the moon's orbit, and classical Floquet theory is applied to the periodic orbit to give stability information and the complete solution to the equations of variation. Floquet theory also supplies a transformation from physical variables to modal variables. This transformation to modal variables is made canonical by constraining the initial transformation matrix to be symplectic. Actual lunar data is used to calculate the modes for the real moon's orbit. Once satisfied that the moon's real-world modes are in (or near) the linear regime of the periodic orbit, the modal EOM are found by doing a perturbation expansion on the new modal Hamiltonian. The modal results from the real lunar orbit are compared with the modal EOM/expansion results. The modal expansion proves to be an accurate solution to the moon's orbit given enough expansion terms.

  1. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    PubMed

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  2. Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall

    NASA Astrophysics Data System (ADS)

    Warshavsky, Vadim; Marucho, Marcelo

    2016-04-01

    A precise description of the structural and dielectric properties of liquid water is critical to understanding the physicochemical properties of solutes in electrolyte solutions. In this article, a mixture of ionic and dipolar hard spheres is considered to account for water crowding and polarization effects on ionic electrical double layers near a uniformly charged hard wall. As a unique feature, solvent hard spheres carrying a dipole at their centers were used to model water molecules at experimentally known concentration, molecule size, and dipolar moment. The equilibrium ionic and dipole density profiles of this electrolyte aqueous model were calculated using a polar-solvation classical density-functional theory (PSCDFT). These profiles were used to calculate the charge density distribution, water polarization, dielectric permittivity function, and mean electric potential profiles as well as differential capacitance, excess adsorptions, and wall-fluid surface tension. These results were compared with those corresponding to the pure dipolar model and unpolar primitive solvent model of electrolyte aqueous solutions to understand the role that water crowding and polarization effects play on the structural and thermodynamic properties of these systems. Overall, PSCDFT predictions are in agreement with available experimental data.

  3. Strong electrolyte continuum theory solution for equilibrium profiles, diffusion limitation, and conductance in charged ion channels.

    PubMed Central

    Levitt, D G

    1985-01-01

    The solution for the ion flux through a membrane channel that incorporates the electrolyte nature of the aqueous solution is a difficult theoretical problem that, until now, has not been properly formulated. The difficulty arises from the complicated electrostatic problem presented by a high dielectric aqueous channel piercing a low dielectric lipid membrane. The problem is greatly simplified by assuming that the ratio of the dielectric constant of the water to that of the lipid is infinite. It is shown that this is a good approximation for most channels of biological interest. This assumption allows one to derive simple analytical expressions for the Born image potential and the potential from a fixed charge in the channel, and it leads to a differential equation for the potential from the background electrolyte. This leads to a rigorous solution for the ion flux or the equilibrium potential based on a combination of the Nernst-Planck equation and strong electrolyte theory (i.e., Gouy-Chapman or Debye-Huckel). This approach is illustrated by solving the system of equations for the specific case of a large channel containing fixed negative charges. The following characteristics of this channels are discussed: anion and mono- and divalent cation conductance, saturation of current with increasing concentration, current-voltage relationship, influence of location and valence of fixed charge, and interaction between ions. The qualitative behavior of this channel is similar to that of the acetylcholine receptor channel. PMID:2410048

  4. Polar-solvation classical density-functional theory for electrolyte aqueous solutions near a wall.

    PubMed

    Warshavsky, Vadim; Marucho, Marcelo

    2016-04-01

    A precise description of the structural and dielectric properties of liquid water is critical to understanding the physicochemical properties of solutes in electrolyte solutions. In this article, a mixture of ionic and dipolar hard spheres is considered to account for water crowding and polarization effects on ionic electrical double layers near a uniformly charged hard wall. As a unique feature, solvent hard spheres carrying a dipole at their centers were used to model water molecules at experimentally known concentration, molecule size, and dipolar moment. The equilibrium ionic and dipole density profiles of this electrolyte aqueous model were calculated using a polar-solvation classical density-functional theory (PSCDFT). These profiles were used to calculate the charge density distribution, water polarization, dielectric permittivity function, and mean electric potential profiles as well as differential capacitance, excess adsorptions, and wall-fluid surface tension. These results were compared with those corresponding to the pure dipolar model and unpolar primitive solvent model of electrolyte aqueous solutions to understand the role that water crowding and polarization effects play on the structural and thermodynamic properties of these systems. Overall, PSCDFT predictions are in agreement with available experimental data. PMID:27176352

  5. Finite barrier corrections to the PGH solution of Kramers' turnover theory

    NASA Astrophysics Data System (ADS)

    Pollak, Eli; Ianconescu, Reuven

    2014-04-01

    Kramers [Physica 7, 284 (1940)], in his seminal paper, derived expressions for the rate of crossing a barrier in the underdamped limit of weak friction and the moderate to strong friction limit. The challenge of obtaining a uniform expression for the rate, valid for all damping strengths is known as Kramers turnover theory. Two different solutions have been presented. Mel'nikov and Meshkov [J. Chem. Phys. 85, 1018 (1986)] (MM) considered the motion of the particle, treating the friction as a perturbation parameter. Pollak, Grabert, and Hänggi [J. Chem. Phys. 91, 4073 (1989)] (PGH), considered the motion along the unstable mode which is separable from the bath in the barrier region. In practice, the two theories differ in the way an energy loss parameter is estimated. In this paper, we show that previous numerical attempts to resolve the quality of the two approaches were incomplete and that at least for a cubic potential with Ohmic friction, the quality of agreement of both expressions with numerical simulation is similar over a large range of friction strengths and temperatures. Mel'nikov [Phys. Rev. E 48, 3271 (1993)], in a later paper, improved his theory by introducing finite barrier corrections. In this paper we note that previous numerical tests of the finite barrier corrections were also incomplete. They did not employ the exact rate expression, but a harmonic approximation to it. The central part of this paper, is to include finite barrier corrections also within the PGH formalism. Tests on a cubic potential demonstrate that finite barrier corrections significantly improve the agreement of both MM and PGH theories when compared with numerical simulations.

  6. Magnetic black holes and monopoles in a nonminimal Einstein-Yang-Mills theory with a cosmological constant: Exact solutions

    NASA Astrophysics Data System (ADS)

    Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.

    2016-04-01

    Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.

  7. Natural Transformation of Azotobacter vinelandii by Adsorbed Chromosomal DNA: Role of Adsorbed DNA Conformation

    NASA Astrophysics Data System (ADS)

    Lv, N.; Zilles, J.; Nguyen, H.

    2008-12-01

    Recent increases in antibiotic resistance among pathogenic microorganisms and the accompanying public health concerns result both from the widespread use of antibiotics and from the transfer of antibiotic resistance genes among microorganisms. To understand the transfer of antibiotic resistance genes and identify efficient measures to minimize these transfers, an interdisciplinary approach was used to identify physical and chemical factors that control the fate and biological availability of extracellular DNA. Quartz crystal microbalance with dissipation (QCM-D) was used to study extracellular DNA adsorption and the conformation of the adsorbed DNA on silica and natural organic matter (NOM) surfaces. Solution chemistry was varied systematically to investigate the role of adsorbed DNA conformation on transformation. Gene transfer was assessed under the same conditions using natural transformation of chromosomal DNA into the soil bacteria Azotobacter vinelandii. DNA adsorbed to both silica and NOM surfaces has a more compact and rigid conformation in the presence of Ca2+ compared to Na+. Extracellular DNA adsorbed on silica and NOM surfaces transformed A. vinelandii. The transformation efficiency of adsorbed DNA was up to 4 orders of magnitude lower than that of dissolved DNA. Preliminary results suggest that the presence of Ca2+ in groundwater (e.g. hardness) reduces the availability of adsorbed DNA for transformation.

  8. Periodic solutions of Lienard differential equations via averaging theory of order two.

    PubMed

    Llibre, Jaume; Novaes, Douglas D; Teixeira, Marco A

    2015-01-01

    For ε ≠ 0 sufficiently small we provide sufficient conditions for the existence of periodic solutions for the Lienard differential equations of the form x'' + f ⁢(x)⁢ x' + n2⁢x + g (x) = ε2p1 ⁢(t) + ε3 ⁢p2(t), where n is a positive integer, f : ℝ → ℝ is a C 3 function, g : ℝ → ℝ is a C 4 function, and p i : ℝ → ℝ for i = 1, 2 are continuous 2π-periodic function. The main tool used in this paper is the averaging theory of second order. We also provide one application of the main result obtained. PMID:26648545

  9. Elementary solutions of coupled model equations in the kinetic theory of gases

    NASA Technical Reports Server (NTRS)

    Kriese, J. T.; Siewert, C. E.; Chang, T. S.

    1974-01-01

    The method of elementary solutions is employed to solve two coupled integrodifferential equations sufficient for determining temperature-density effects in a linearized BGK model in the kinetic theory of gases. Full-range completeness and orthogonality theorems are proved for the developed normal modes and the infinite-medium Green's function is constructed as an illustration of the full-range formalism. The appropriate homogeneous matrix Riemann problem is discussed, and half-range completeness and orthogonality theorems are proved for a certain subset of the normal modes. The required existence and uniqueness theorems relevant to the H matrix, basic to the half-range analysis, are proved, and an accurate and efficient computational method is discussed. The half-space temperature-slip problem is solved analytically, and a highly accurate value of the temperature-slip coefficient is reported.

  10. Boundary and midpoint behaviors of lump solutions in vacuum string field theory

    SciTech Connect

    Hata, Hiroyuki; Moriyama, Sanefumi

    2005-08-15

    We discuss various issues concerning the behaviors near the boundary ({sigma}=0,{pi}) and the midpoint ({sigma}={pi}/2) of the open string coordinate X({sigma}) and its conjugate momentum P({sigma})=-i{delta}/{delta}X({sigma}) acting on the matter projectors of vacuum string field theory. Our original interest is in the dynamical change of the boundary conditions of the open string coordinate from the Neumann one in the translationally invariant backgrounds to the Dirichlet one in the D-brane backgrounds. We find that the Dirichlet boundary condition is realized on a lump solution only partially and only when its parameter takes a special value. On the other hand, the string midpoint has a mysterious property: it obeys the Neumann (Dirichlet) condition in the translationally invariant (lump) background.

  11. New analytical TEMOM solutions for a class of collision kernels in the theory of Brownian coagulation

    NASA Astrophysics Data System (ADS)

    He, Qing; Shchekin, Alexander K.; Xie, Ming-Liang

    2015-06-01

    New analytical solutions in the theory of the Brownian coagulation with a wide class of collision kernels have been found with using the Taylor-series expansion method of moments (TEMOM). It has been shown at different power exponents in the collision kernels from this class and at arbitrary initial conditions that the relative rates of changing zeroth and second moments of the particle volume distribution have the same long time behavior with power exponent -1, while the dimensionless particle moment related to the geometric standard deviation tends to the constant value which equals 2. The power exponent in the collision kernel in the class studied affects the time of approaching the self-preserving distribution, the smaller the value of the index, the longer time. It has also been shown that constant collision kernel gives for the moments in the Brownian coagulation the results which are very close to that in the continuum regime.

  12. An innovative zinc oxide-coated zeolite adsorbent for removal of humic acid

    EPA Science Inventory

    Zinc oxide (ZnO)-coated zeolite adsorbents were developed by both nitric acid modification and Zn(NO3)2•6H2O functionalization of zeolite. The developed adsorbents were used for the removal of humic acid (HA) from aqueous solutions. The adsorption capacity of the adsorbents at 21...

  13. An innovative zinc oxide-coated zeolite adsorbent for removal of humic acid

    EPA Science Inventory

    Zinc oxide (ZnO)-coated zeolite adsorbents were developed by both nitric acid modification and Zn(NO3)2•6H2O functionalization of zeolite. The developed adsorbents were used for the removal of humic acid (HA) from aqueous solutions. The adsorption capacity of the adsorbents ...

  14. Explicit-water theory for the salt-specific effects and Hofmeister series in protein solutions

    NASA Astrophysics Data System (ADS)

    Kalyuzhnyi, Yuriy V.; Vlachy, Vojko

    2016-06-01

    Effects of addition of salts on stability of aqueous protein solutions are studied theoretically and the results are compared with experimental data. In our approach, all the interacting species, proteins, ions, and water molecules, are accounted for explicitly. Water molecules are modeled as hard spheres with four off-center attractive square-well sites. These sites serve to bind either another water or to solvate the ions or protein charges. The ions are represented as charged hard spheres, and decorated by attractive sites to allow solvation. Spherical proteins simultaneously possess positive and negative groups, represented by charged hard spheres, attached to the surface of the protein. The attractive square-well sites, mimicking the protein-protein van der Waals interaction, are located on the surface of the protein. To obtain numerical results, we utilized the energy route of Wertheim's associative mean spherical approximation. From measurable properties, we choose to calculate the second virial coefficient B2, which is closely related to the tendency of proteins to aggregate and eventually crystalize. Calculations are in agreement with experimental trends: (i) For low concentration of added salt, the alkali halide salts follow the inverse Hofmeister series. (ii) At higher concentration of added salt, the trend is reversed. (iii) When cations are varied, the salts follow the direct Hofmeister series. (iv) In contrast to the colloidal theories, our approach correctly predicts the non-monotonic behavior of B2 upon addition of salts. (v) With respect to anions, the theory predicts for the B2 values to follow different sequences below and above the iso-ionic point, as also confirmed experimentally. (vi) A semi-quantitative agreement between measured and calculated values for the second virial coefficient, as functions of pH of solution and added salt type and concentration, is obtained.

  15. Explicit-water theory for the salt-specific effects and Hofmeister series in protein solutions.

    PubMed

    Kalyuzhnyi, Yuriy V; Vlachy, Vojko

    2016-06-01

    Effects of addition of salts on stability of aqueous protein solutions are studied theoretically and the results are compared with experimental data. In our approach, all the interacting species, proteins, ions, and water molecules, are accounted for explicitly. Water molecules are modeled as hard spheres with four off-center attractive square-well sites. These sites serve to bind either another water or to solvate the ions or protein charges. The ions are represented as charged hard spheres, and decorated by attractive sites to allow solvation. Spherical proteins simultaneously possess positive and negative groups, represented by charged hard spheres, attached to the surface of the protein. The attractive square-well sites, mimicking the protein-protein van der Waals interaction, are located on the surface of the protein. To obtain numerical results, we utilized the energy route of Wertheim's associative mean spherical approximation. From measurable properties, we choose to calculate the second virial coefficient B2, which is closely related to the tendency of proteins to aggregate and eventually crystalize. Calculations are in agreement with experimental trends: (i) For low concentration of added salt, the alkali halide salts follow the inverse Hofmeister series. (ii) At higher concentration of added salt, the trend is reversed. (iii) When cations are varied, the salts follow the direct Hofmeister series. (iv) In contrast to the colloidal theories, our approach correctly predicts the non-monotonic behavior of B2 upon addition of salts. (v) With respect to anions, the theory predicts for the B2 values to follow different sequences below and above the iso-ionic point, as also confirmed experimentally. (vi) A semi-quantitative agreement between measured and calculated values for the second virial coefficient, as functions of pH of solution and added salt type and concentration, is obtained. PMID:27276970

  16. A new theory of bubble stability: Implications for nanobubbles at surfaces and in bulk solution

    NASA Astrophysics Data System (ADS)

    Craig, Vincent

    2013-11-01

    Nanobubbles on hydrophobic surfaces can be imaged using Atomic Force Microscopy and are implicated in the very long-range attraction measured between hydrophobic surfaces. However, the widely accepted theory of bubble dissolution predicts that small bubbles under the influence of Laplace pressure should rapidly dissolve resulting in bubble lifetimes of less than a second. Such short lifetimes should preclude nanobubbles from having an effect on surface force measurements or being observed by AFM, yet nanobubbles are readily observed by AFM and widely implicated in force measurements between hydrophobic surfaces. This has led to a number of attempts at describing their unexpected stability, though no explanation is currently widely accepted. Additionally, nanobubbles have contact angles substantially greater (measured through the more dense liquid phase) than the equivalent macroscopic contact angle. It is clear that nanobubbles at surfaces pose a number of problems that are yet to be resolved. Additionally, recent reports of long-lived nanobubbles in bulk solution add to the mystery. Here we present a new theory describing the stability of nanobubbles. We calculate their lifetimes as a function of gas supersaturation and explain the long lifetimes observed. The same theory predicts that bulk nanobubbles should be stable under certain circumstances. Further, in an extension of this work we explain the difference in contact angle between the nanoscopic and macroscopic measurements and describe in detail the process by which nanobubbles are formed during solvent exchange. Experimental evidence is presented supporting this new approach and showing that this theoretical framework has parallels in other nucleated systems. This work was supported by an ARC Future Fellowship.

  17. Photoemission spectra of aqueous solutions of salts from many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Gaiduk, Alex P.; Skone, Jonathan H.; Govoni, Marco; Galli, Giulia

    The computational design of electrode materials for energy conversion and storage processes requires an accurate description of the energy levels of the electrolyte and of electrolyte/electrode interfaces. Conventional density-functional approximations are in general not well suited for this task as they yield inaccurate orbital energies. Many-body perturbation theory (MBPT) predicts vertical ionization potentials and energy gaps in better agreement with experiments, providing the possibility for an accurate description of the electronic properties of electrolytes. We coupled ab initio molecular dynamics with MBPT calculations to investigate the photoemission spectra of a 1 M aqueous solution of NaCl. For the first time we were able to determine the absolute positions of the spectra peaks, with excellent agreement with experiments for both the solute and solvent peak positions. The best results were obtained using wavefunctions obtained from dielectric-dependent hybrid calculations as a starting point for MBPT. Work supported by DOE BES DE-SC0008938. Computer time provided by the Argonne Leadership Computing Facility through the INCITE program.

  18. DYNAMICS OF ASTROPHYSICAL BUBBLES AND BUBBLE-DRIVEN SHOCKS: BASIC THEORY, ANALYTICAL SOLUTIONS, AND OBSERVATIONAL SIGNATURES

    SciTech Connect

    Medvedev, Mikhail V.; Loeb, Abraham

    2013-05-10

    Bubbles in the interstellar medium are produced by astrophysical sources, which continuously or explosively deposit large amounts of energy into the ambient medium. These expanding bubbles can drive shocks in front of them, the dynamics of which is markedly different from the widely used Sedov-von Neumann-Taylor blast wave solution. Here, we present the theory of a bubble-driven shock and show how its properties and evolution are determined by the temporal history of the source energy output, generally referred to as the source luminosity law, L(t). In particular, we find the analytical solutions for a driven shock in two cases: the self-similar scaling law, L{proportional_to}(t/t{sub s} ) {sup p} (with p and t{sub s} being constants) and the finite activity time case, L{proportional_to}(1 - t/t{sub s} ){sup -p}. The latter with p > 0 describes a finite-time-singular behavior, which is relevant to a wide variety of systems with explosive-type energy release. For both luminosity laws, we derived the conditions needed for the driven shock to exist and predict the shock observational signatures. Our results can be relevant to stellar systems with strong winds, merging neutron star/magnetar/black hole systems, and massive stars evolving to supernovae explosions.

  19. Inverse solution of speech production based on perturbation theory and its application to articulatory speech synthesis

    NASA Astrophysics Data System (ADS)

    Yu, Zhenli

    1998-12-01

    The inverse solution of speech production for formant targets of vowels and vowel-to-vowel transitions is studied. Band-limited Fourier cosine expansion of vocal- tract area function or its logarithm is used to model the vocal-tract shape. The inverse solution is based on the perturbation theory of speech production incorporate with a fast calculation of the vocal-tract system. An interpolation method for dynamic constraint on the unobservable zeros and vocal-tract length along the transition between the endpoint of vowel-to-vowel transition is proposed. A unique mapping acoustic-to- geometry codebook is used to match the zeros and vocal tract length of the endpoint. The codebook is designed by geometrical and acoustical constraints. Computer simulation of the evaluation of the inverse solution shows reasonable results with respect to the naturalness of transition behavior of the vocal-tract area function. An articulatory synthesizer with a reflection-type line analog model which is driven by vocal-tract area is implemented. Synthesis evaluation of the performance of the inverse solution for vowel-to-vowel transitions as well as for isolated vowels is conducted. The resultant spectrogram vision and perceptual listening of the synthetic sounds is satisfactory. Quantitative comparison in forms of formant traces reveals fairly good matching of the formants of synthetic sounds to the original one. A novel formant targeted articulatory synthesis, as an application of the inverse solution, is proposed. The entire system consists of an inverse module and a reflection-type line analog model. The synthesizer needs only the first three formant trajectories, pitch contour and amplitude as input parameters. A formant mimic synthesis in which the input parameters can be artificially specified and a formant copy synthesis in which the input parameters are obtained by estimation from real speech sound are implemented. The formant trace or pitch contour can be separately modified

  20. The Types of Axisymmetric Exact Solutions Closely Related to n-SOLITONS for Yang-Mills Theory

    NASA Astrophysics Data System (ADS)

    Zhong, Zai Zhe

    In this letter, we point out that if a symmetric 2×2 real matrix M(ρ,z) obeys the Belinsky-Zakharov equation and |det(M)|=1, then an axisymmetric Bogomol'nyi field exact solution for the Yang-Mills-Higgs theory can be given. By using the inverse scattering technique, some special Bogomol'nyi field exact solutions, which are closely related to the true solitons, are generated. In particular, the Schwarzschild-like solution is a two-soliton-like solution.

  1. 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.

  2. 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.

  3. Kinetic study of lead adsorption to composite biopolymer adsorbent

    SciTech Connect

    Seki, H.; Suzuki, A.

    1999-03-15

    A kinetic study of lead adsorption to composite biopolymer adsorbents was carried out. Spherical and membranous adsorbents containing two biopolymers, humic acid and alginic acid, were used for lead adsorption in dilute acidic solutions. The shrinking core model derived by M.G. Rao and A.K. Gupta was applied to describe the rate process of lead adsorption to spherical adsorbents (average radii of 0.12, 0.15, and 0.16 cm). Furthermore, the shrinking core model was modified and adapted for description of the rate process of lead adsorption to membranous adsorbent (average thickness of 0.0216 cm). The adsorption rate process for both the cases was well described and average apparent lead diffusion coefficients of about 6 {times} 10{sup {minus}6} and 7 {times} 10{sup {minus}6} cm{sup 2}/s were found for the spherical and membranous adsorbents, respectively.

  4. Kinetic Study of Lead Adsorption to Composite Biopolymer Adsorbent.

    PubMed

    Seki; Suzuki

    1999-03-15

    A kinetic study of lead adsorption to composite biopolymer adsorbents was carried out. Spherical and membranous adsorbents containing two biopolymers, humic acid and alginic acid, were used for lead adsorption in dilute acidic solutions. The shrinking core model derived by M. G. Rao and A. K. Gupta (Chem. Eng. J. 24, 181, 1982) was applied to describe the rate process of lead adsorption to spherical adsorbents (average radii of 0.12, 0.15, and 0.16 cm). Furthermore, the shrinking core model was modified and adapted for description of the rate process of lead adsorption to membranous adsorbent (average thickness of 0.0216 cm). The adsorption rate process for the both cases was well described and average apparent lead diffusion coefficients of about 6 x 10(-6) and 7 x 10(-6) cm2 s-1 were found for the spherical and membranous adsorbents, respectively. Copyright 1999 Academic Press. PMID:10049553

  5. The effect of temperatures and γ-ray irradiation on silica-based calix[4]arene-R14 adsorbent modified with surfactants for the adsorption of cesium from nuclear waste solution

    NASA Astrophysics Data System (ADS)

    Chen, Zi; Wu, Yan; Wei, Yuezhou

    2014-10-01

    1,3-[(2,4-Diethylheptylethoxy)oxy]-2,4-crown-6-Calix[4]arene(Calix[4]arene-R14), used as an extractant of Cs(I) from nitric acid, modified by dodecanol and dodecyl benzenesulfonic acid (DBS), was loaded into the pores of macroporous silica-based polymer support (SiO2-P) particles. To evaluate the stability of the adsorbent, the adsorption data at different temperatures (298-323 K) and γ-ray absorbed doses (10-200 kGy) were analyzed by the Langmuir isotherm. The minimum adsorbed amount was calculated to be 0.121 mmol g-1 at 323 K, approximately 23% reduction compared to 298 K. The maximum adsorbed amount of not-irradiated adsorbent with 0.156 mmol g-1 decreased by 20% than that irradiated in 0.5 M HNO3. The thermodynamic parameters have revealed that this adsorption reaction is an exothermic and spontaneous process. The reduction in 3 M HNO3 was about 45% by the comparison between the before- and after-irradiation. It was found that both the concentrations of HNO3 and DBS have significant influence on the degradation of the adsorbents.

  6. Comparison of high-angle-of-attack slender-body theory and exact solutions for potential flow over an ellipsoid

    NASA Technical Reports Server (NTRS)

    Hemsch, Michael J.

    1990-01-01

    The accuracy of high-alpha slender-body theory (HASBT) for bodies with elliptical cross-sections is presently demonstrated by means of a comparison with exact solutions for incompressible potential flow over a wide range of ellipsoid geometries and angles of attack and sideslip. The addition of the appropriate trigonometric coefficients to the classical slender-body theory decomposition yields the formally correct HASBT, and results in accuracies previously considered unattainable.

  7. Gas and solute diffusion in partially saturated porous media: Percolation theory and Effective Medium Approximation compared with lattice Boltzmann simulations

    NASA Astrophysics Data System (ADS)

    Ghanbarian, Behzad; Daigle, Hugh; Hunt, Allen G.; Ewing, Robert P.; Sahimi, Muhammad

    2015-01-01

    Understanding and accurate prediction of gas or liquid phase (solute) diffusion are essential to accurate prediction of contaminant transport in partially saturated porous media. In this study, we propose analytical equations, using concepts from percolation theory and the Effective Medium Approximation (EMA) to model the saturation dependence of both gas and solute diffusion in porous media. The predictions of our theoretical approach agree well with the results of nine lattice Boltzmann simulations. We find that the universal quadratic scaling predicted by percolation theory, combined with the universal linear scaling predicted by the EMA, describes diffusion in porous media with both relatively broad and extremely narrow pore size distributions.

  8. [Systems theory solution of the Bieri trilemma. Comments on the comments by E. G. Schmidt on my comments on the body-mind problem in psychosomatic medicine].

    PubMed

    Meyer, A E

    1989-11-01

    E. G. Schmidt criticizes my critique of the wholist-emergentist solution for the mind-body problem. Against my repudiation he proposes an emergentist system theory solution apparently solving the so-called Bieri trilemma. I contend that his solution falsely introduces "psychogenic" causality into the wholist-emergentistic theory. PMID:2587694

  9. Continuum formulation of the Scheutjens-Fleer lattice statistical theory for homopolymer adsorption from solution.

    PubMed

    Mavrantzas, Vlasis G; Beris, Antony N; Leermakers, Frans; Fleer, Gerard J

    2005-11-01

    Homopolymer adsorption from a dilute solution on an interacting (attractive) surface under static equilibrium conditions is studied in the framework of a Hamiltonian model. The model makes use of the density of chain ends n(1,e) and utilizes the concept of the propagator G describing conformational probabilities to locally define the polymer segment density or volume fraction phi; both n(1,e) and phi enter into the expression for the system free energy. The propagator G obeys the Edwards diffusion equation for walks in a self-consistent potential field. The equilibrium distribution of chain ends and, consequently, of chain conformational probabilities is found by minimizing the system free energy. This results in a set of model equations that constitute the exact continuum-space analog of the Scheutjens-Fleer (SF) lattice statistical theory for the adsorption of interacting chains. Since for distances too close to the surface the continuum formulation breaks down, the continuum model is here employed to describe the probability of chain configurations only for distances z greater than 2l, where l denotes the segment length, from the surface; instead, for distances z < or = 2l, the SF lattice model is utilized. Through this novel formulation, the lattice solution at z = 2l provides the boundary condition for the continuum model. The resulting hybrid (lattice for distances z < or = 2l, continuum for distances z > 2l) model is solved numerically through an efficient implementation of the pseudospectral collocation method. Representative results obtained with the new model and a direct application of the SF lattice model are extensively compared with each other and, in all cases studied, are found to be practically identical. PMID:16375563

  10. Placement of cells: Theory and solution of a quadratic 0/1 optimization problem

    NASA Astrophysics Data System (ADS)

    Weismantel, Robert

    1992-01-01

    The placement problem by design of electronic chips is studied in the framework of very large scale integration. Methods for modeling placement are presented, such as min-cut heuristics, simulated annealing, and a continuous quadratic optimization method based on relaxation. The 'sea of cells' concept was chosen and a quadratic 0/1 optimization problem was described with a graph theory formulation. Variations of the problem and existence of polynomial, epsilon approximative algorithms were discussed. The problem was solved with heuristic decomposition method, with 16 locations for each cell and with 9 locations for each cell. A dynamic decomposition process was also described and a linear Lagrange relaxation solution was proposed. The clustering problem was introduced to reduce magnitude order of placement problem. The r-clustering polytope was presented from a polyhedral point of view. Several classes of facets were described by inequalities, which combine nodes and branches in the following cases: roof dual and disjuncted stars, roof dual and a tree, roof dual and a star, and roof dual and a branch.

  11. Removal of acutely hazardous pharmaceuticals from water using multi-template imprinted polymer adsorbent.

    PubMed

    Venkatesh, Avinash; Chopra, Nikita; Krupadam, Reddithota J

    2014-05-01

    Molecularly imprinted polymer adsorbent has been prepared to remove a group of recalcitrant and acutely hazardous (p-type) chemicals from water and wastewaters. The polymer adsorbent exhibited twofold higher adsorption capacity than the commercially used polystyrene divinylbenzene resin (XAD) and powdered activated carbon adsorbents. Higher adsorption capacity of the polymer adsorbent was explained on the basis of high specific surface area formed during molecular imprinting process. Freundlich isotherms drawn showed that the adsorption of p-type chemicals onto polymer adsorbent was kinetically faster than the other reference adsorbents. Matrix effect on adsorption of p-type chemicals was minimal, and also polymer adsorbent was amenable to regeneration by washing with water/methanol (3:1, v/v) solution. The polymer adsorbent was unaltered in its adsorption capacity up to 10 cycles of adsorption and desorption, which will be more desirable in cost reduction of treatment compared with single-time-use activated carbon. PMID:24499987

  12. Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

    SciTech Connect

    Jin, Hao; Militzer, Matthias; Elfimov, Ilya

    2014-03-07

    Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the Σ5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.

  13. Development and Testing of Molecular Adsorber Coatings

    NASA Technical Reports Server (NTRS)

    Abraham, Nithin; Hasegawa, Mark; Straka, Sharon

    2012-01-01

    The effect of on-orbit molecular contamination has the potential to degrade the performance of spaceflight hardware and diminish the lifetime of the spacecraft. For example, sensitive surfaces, such as optical surfaces, electronics, detectors, and thermal control surfaces, are vulnerable to the damaging effects of contamination from outgassed materials. The current solution to protect these surfaces is through the use of zeolite coated ceramic adsorber pucks. However, these pucks and its additional complex mounting hardware requirements result in several disadvantages, such as size, weight, and cost related concerns, that impact the spacecraft design and the integration and test schedule. As a result, a new innovative molecular adsorber coating was developed as a sprayable alternative to mitigate the risk of on-orbit molecular contamination. In this study, the formulation for molecular adsorber coatings was optimized using various binders, pigment treatment methods, binder to pigment ratios, thicknesses, and spray application techniques. The formulations that passed coating adhesion and vacuum thermal cycling tests were further tested for its adsorptive capacity. Accelerated molecular capacitance tests were performed in an innovatively designed multi-unit system containing idealized contaminant sources. This novel system significantly increased the productivity of the testing phase for the various formulations that were developed. Work performed during the development and testing phases has demonstrated successful application of molecular adsorber coatings onto metallic substrates, as well as, very promising results for the adhesion performance and the molecular capacitance of the coating. Continued testing will assist in the qualification of molecular adsorber coatings for use on future contamination sensitive spaceflight missions.

  14. The application of Green's theorem to the solution of boundary-value problems in linearized supersonic wing theory

    NASA Technical Reports Server (NTRS)

    Heaslet, Max A; Lomax, Harvard

    1950-01-01

    Following the introduction of the linearized partial differential equation for nonsteady three-dimensional compressible flow, general methods of solution are given for the two and three-dimensional steady-state and two-dimensional unsteady-state equations. It is also pointed out that, in the absence of thickness effects, linear theory yields solutions consistent with the assumptions made when applied to lifting-surface problems for swept-back plan forms at sonic speeds. The solutions of the particular equations are determined in all cases by means of Green's theorem, and thus depend on the use of Green's equivalent layer of sources, sinks, and doublets. Improper integrals in the supersonic theory are treated by means of Hadamard's "finite part" technique.

  15. Consistent superstrings as solutions of the D = 26 bosonic string theory

    NASA Astrophysics Data System (ADS)

    Casher, A.; Englert, F.; Nicolai, H.; Taormina, A.

    1985-11-01

    Consistent closed ten-dimensional superstrings, i.e., the two N = 1 heterotic strings and the two N = 2 superstrings, are contained in the 26-dimensional bosonic closed string theory. The latter thus appears as the fundamental string theory.

  16. Gold recovery from low concentrations using nanoporous silica adsorbent

    NASA Astrophysics Data System (ADS)

    Aledresse, Adil

    The development of high capacity adsorbents with uniform porosity denoted 5%MP-HMS (5% Mercaptopropyl-Hexagonal Mesoporous Structure) to extract gold from noncyanide solutions is presented. The preliminary studies from laboratory simulated noncyanide gold solutions show that the adsorption capacities of these materials are among the highest reported. The high adsorption saturation level of these materials, up to 1.9 mmol/g (37% of the adsorbent weight) from gold chloride solutions (potassium tetrachloroaurate) and 2.9 mmol/g (57% of the adsorbent weight) from gold bromide solutions (potassium tetrabromoaurate) at pH = 2, is a noteworthy feature of these materials. This gold loading from [AuC4]- and [AuBr4 ]- solutions corresponds to a relative Au:S molar ratio of 2.5:1 and 3.8:1, respectively. These rates are significantly higher than the usual 1:1 (Au:S) ratio expected for metal ion binding with the material. The additional gold ions loaded have been spontaneously reduced to metallic gold in the mesoporous material. Experimental studies indicated high maximum adsorptions of gold as high as 99.9% recovery. Another promising attribute of these materials is their favourable adsorption kinetics. The MP-HMS reaches equilibrium (saturation) in less than 1 minute of exposure in gold bromide and less than 10 minutes in gold chloride. The MP-HMS materials adsorption is significantly improved by agitation and the adsorption capacity of Au (III) ions increases with the decrease in pH. The recovery of adsorbed gold and the regeneration of spent adsorbent were investigated for MP-HMS adsorbent. The regenerated adsorbent (MP-HMS) maintained its adsorption capacity even after repeated use and all the gold was successfully recovered from the spent adsorbent. For the fist time, a promising adsorbent system has been found that is capable of effectively concentrating gold thiosulphate complexes, whereas conventional carbon-inpulp (CIP) and carbon-in-leach (CIL) systems fail. The

  17. Hydrates of Copper Dichloride in Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

    NASA Astrophysics Data System (ADS)

    Xia, Fei-Fei; Yi, Hai-Bo; Zeng, Dewen

    2009-11-01

    In this work, the hydrates of copper dichloride in gas and aqueous phase have been investigated using the B3LYP method. Low-lying conformers of CuCl2(H2O)n clusters for n = 1-10 were obtained by an extensive conformation search. Contact ion pair (CIP) and solvent-shared ion pair (SSIP) with one dissociated chloride atom (SSIP/s) and SSIP with two dissociated chloride atoms (SSIP/d) all were considered. Our calculations present such a trend that a four-fold CIP conformer is more favorable for CuCl2(H2O)n cluster (n ≤ 7) and four-fold SSIP/s for n = 8-10 in the gas phase, while in aqueous solution, more stable structures are five-fold SSIP/s conformer for n = 7-9 and four-fold CIP conformer for n = 2-6. Hydrogen bond (HB) plays an important role in the CuCl2 solvation, especially HBs formed between the first and second solvation shell water molecules. Electronic absorption spectra of CuCl2(H2O)n clusters were obtained using long-range-corrected time-dependent density functional theory. The calculated electronic absorption peak around 270 nm of CIP conformers is coincident with the absorption of [CuCl2]0aq species resolved from the spectra obtained in solutions of trace CuCl2 (ca. 10-5 mol/kg) + LiCl (0-18 m), while those of SSIP/s (˜250 nm) and SSIP/d (˜180 nm) conformers probably correspond to the absorption spectra of [CuCl]+aq and [Cu]2+aq species, respectively. Natural bond orbital charge population analyses show that charge transfer (CT) between a central copper(II) atom and ligands (Cl and H2O) increases as the hydrated cluster expands, especially CT from Cu2+ to the first solvation shell, which enhances the strength of HBs. Such CT becomes more apparent for SSIP structure with the dissociation of chloride ion. OH stretching vibration frequencies of proton donor type water in CuCl2(H2O)n clusters are obviously red-shifted in comparison to those of water clusters, due to CT between the central atom Cu and ligands. SSIP conformers have apparent IR absorption

  18. Hydrates of copper dichloride in aqueous solution: a density functional theory and polarized continuum model investigation.

    PubMed

    Xia, Fei-Fei; Yi, Hai-Bo; Zeng, Dewen

    2009-12-24

    In this work, the hydrates of copper dichloride in gas and aqueous phase have been investigated using the B3LYP method. Low-lying conformers of CuCl(2)(H(2)O)(n) clusters for n = 1-10 were obtained by an extensive conformation search. Contact ion pair (CIP) and solvent-shared ion pair (SSIP) with one dissociated chloride atom (SSIP/s) and SSIP with two dissociated chloride atoms (SSIP/d) all were considered. Our calculations present such a trend that a four-fold CIP conformer is more favorable for CuCl(2)(H(2)O)(n) cluster (n < or = 7) and four-fold SSIP/s for n = 8-10 in the gas phase, while in aqueous solution, more stable structures are five-fold SSIP/s conformer for n = 7-9 and four-fold CIP conformer for n = 2-6. Hydrogen bond (HB) plays an important role in the CuCl(2) solvation, especially HBs formed between the first and second solvation shell water molecules. Electronic absorption spectra of CuCl(2)(H(2)O)(n) clusters were obtained using long-range-corrected time-dependent density functional theory. The calculated electronic absorption peak around 270 nm of CIP conformers is coincident with the absorption of [CuCl(2)](0)(aq) species resolved from the spectra obtained in solutions of trace CuCl(2) (ca. 10(-5) mol/kg) + LiCl (0-18 m), while those of SSIP/s (approximately 250 nm) and SSIP/d (approximately 180 nm) conformers probably correspond to the absorption spectra of [CuCl](+)(aq) and [Cu](2+)(aq) species, respectively. Natural bond orbital charge population analyses show that charge transfer (CT) between a central copper(II) atom and ligands (Cl and H(2)O) increases as the hydrated cluster expands, especially CT from Cu(2+) to the first solvation shell, which enhances the strength of HBs. Such CT becomes more apparent for SSIP structure with the dissociation of chloride ion. OH stretching vibration frequencies of proton donor type water in CuCl(2)(H(2)O)(n) clusters are obviously red-shifted in comparison to those of water clusters, due to CT between

  19. Adsorbed Water Illustration

    NASA Technical Reports Server (NTRS)

    2008-01-01

    The Thermal and Electrical Conductivity Probe on NASA's Phoenix Mars Lander detected small and variable amounts of water in the Martian soil.

    In this schematic illustration, water molecules are represented in red and white; soil minerals are represented in green and blue. The water, neither liquid, vapor, nor solid, adheres in very thin films of molecules to the surfaces of soil minerals. The left half illustrates an interpretation of less water being adsorbed onto the soil-particle surface during a period when the tilt, or obliquity, of Mars' rotation axis is small, as it is in the present. The right half illustrates a thicker film of water during a time when the obliquity is greater, as it is during cycles on time scales of hundreds of thousands of years. As the humidity of the atmosphere increases, more water accumulates on mineral surfaces. Thicker films behave increasingly like liquid water.

    The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  20. Carbon dioxide pressure swing adsorption process using modified alumina adsorbents

    DOEpatents

    Gaffney, Thomas Richard; Golden, Timothy Christopher; Mayorga, Steven Gerard; Brzozowski, Jeffrey Richard; Taylor, Fred William

    1999-01-01

    A pressure swing adsorption process for absorbing CO.sub.2 from a gaseous mixture containing CO.sub.2 comprising introducing the gaseous mixture at a first pressure into a reactor containing a modified alumina adsorbent maintained at a temperature ranging from 100.degree. C. and 500.degree. C. to adsorb CO.sub.2 to provide a CO.sub.2 laden alumina adsorbent and a CO.sub.2 depleted gaseous mixture and contacting the CO.sub.2 laden adsorbent with a weakly adsorbing purge fluid at a second pressure which is lower than the first pressure to desorb CO.sub.2 from the CO.sub.2 laden alumina adsorbent. The modified alumina adsorbent which is formed by depositing a solution having a pH of 3.0 or more onto alumina and heating the alumina to a temperature ranging from 100.degree. C. and 600.degree. C., is not degraded by high concentrations of water under process operating conditions.

  1. Carbon dioxide pressure swing adsorption process using modified alumina adsorbents

    DOEpatents

    Gaffney, T.R.; Golden, T.C.; Mayorga, S.G.; Brzozowski, J.R.; Taylor, F.W.

    1999-06-29

    A pressure swing adsorption process for absorbing CO[sub 2] from a gaseous mixture containing CO[sub 2] comprises introducing the gaseous mixture at a first pressure into a reactor containing a modified alumina adsorbent maintained at a temperature ranging from 100 C and 500 C to adsorb CO[sub 2] to provide a CO[sub 2] laden alumina adsorbent and a CO[sub 2] depleted gaseous mixture and contacting the CO[sub 2] laden adsorbent with a weakly adsorbing purge fluid at a second pressure which is lower than the first pressure to desorb CO[sub 2] from the CO[sub 2] laden alumina adsorbent. The modified alumina adsorbent which is formed by depositing a solution having a pH of 3.0 or more onto alumina and heating the alumina to a temperature ranging from 100 C and 600 C, is not degraded by high concentrations of water under process operating conditions. 1 fig.

  2. Synthesis of arsenic graft adsorbents in pilot scale

    NASA Astrophysics Data System (ADS)

    Hoshina, Hiroyuki; Kasai, Noboru; Shibata, Takuya; Aketagawa, Yasushi; Takahashi, Makikatsu; Yoshii, Akihiro; Tsunoda, Yasuhiko; Seko, Noriaki

    2012-08-01

    Synthesis of arsenic (As) adsorbents in pilot scale was carried out with a synthesizing apparatus by radiation-induced graft polymerization of 2-hydroxyethyl methacrylate phosphoric acid monomer (PA), which consists of phosphoric acid mono- (50%) and di- (50%) ethyl methacrylate esters onto a nonwoven cotton fabric (NCF), and following chemical modification by contact with a zirconium (Zr) solution. The apparatus which was equipped with reaction tanks, a washing tank and a pump can produce up to 0.3 m×14 m size of the As(V) adsorbent in one reaction. A degree of grafting of 150% was obtained at an irradiation dose of 20 kGy with 5% of PA solution mixed with deionized water for 1 h at 40 °C. Finally, after Zr(IV) was loaded onto a NCF with 5 mmol/L of Zr(IV) solution, the graft adsorbent for the removal of As(V) was achieved in pilot-scale. The adsorbent which was synthesized in pilot scale was evaluated in batch mode adsorption with 1 ppm (mg/l) of As(V) solution for 2 h at room temperature. As a result, the adsorption capacity for As(V) was 0.02 mmol/g-adsorbent.

  3. Bohm-criterion approximation versus optimal matched solution for a cylindrical probe in radial-motion theory

    NASA Astrophysics Data System (ADS)

    Din, Alif

    2016-08-01

    The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen et al. [Proc. Phys. Soc. 70, 297 (1957)]. The numerical computations for cylindrical and spherical probes in a sheath region were presented by F. F. Chen [J. Nucl. Energy C 7, 41 (1965)]. Here, in this paper, the sheath and presheath solutions for a cylindrical probe are matched through a numerical matching procedure to yield "matched" potential profile or "M solution." The solution based on the Bohm criterion approach "B solution" is discussed for this particular problem. The comparison of cylindrical probe characteristics obtained from the correct potential profile (M solution) and the approximated Bohm-criterion approach are different. This raises questions about the correctness of cylindrical probe theories relying only on the Bohm-criterion approach. Also the comparison between theoretical and experimental ion current characteristics shows that in an argon plasma the ions motion towards the probe is almost radial.

  4. Revisiting the Langer-Ambegaokar-McCumber-Halperin theory of resistive transitions in one-dimensional superconductors with exact solutions

    NASA Astrophysics Data System (ADS)

    Joshi, Darshan G.; Bhattacharyay, A.

    2011-08-01

    We present an important correction to the Langer-Ambegaokar-McCumber-Halperin theory for the resistive state of a 1D superconductor. We establish that the identification of the saddle on the free energy surface over which Langer and Ambegaokar had claimed the system to move in order to form thermally excited phase slip centres is wrong. With the help of an exact solution we show that the system has to overcome a similar free energy barrier but can actually have vanishing amplitude of the superconducting phase at a point, unlike the Langer-Ambegaokar solution.

  5. Correction for solute/solvent interaction extends accurate freezing point depression theory to high concentration range.

    PubMed

    Fullerton, G D; Keener, C R; Cameron, I L

    1994-12-01

    The authors describe empirical corrections to ideally dilute expressions for freezing point depression of aqueous solutions to arrive at new expressions accurate up to three molal concentration. The method assumes non-ideality is due primarily to solute/solvent interactions such that the correct free water mass Mwc is the mass of water in solution Mw minus I.M(s) where M(s) is the mass of solute and I an empirical solute/solvent interaction coefficient. The interaction coefficient is easily derived from the constant in the linear regression fit to the experimental plot of Mw/M(s) as a function of 1/delta T (inverse freezing point depression). The I-value, when substituted into the new thermodynamic expressions derived from the assumption of equivalent activity of water in solution and ice, provides accurate predictions of freezing point depression (+/- 0.05 degrees C) up to 2.5 molal concentration for all the test molecules evaluated; glucose, sucrose, glycerol and ethylene glycol. The concentration limit is the approximate monolayer water coverage limit for the solutes which suggests that direct solute/solute interactions are negligible below this limit. This is contrary to the view of many authors due to the common practice of including hydration forces (a soft potential added to the hard core atomic potential) in the interaction potential between solute particles. When this is recognized the two viewpoints are in fundamental agreement. PMID:7699200

  6. Radiation grafted adsorbents for newly emerging environmental applications

    NASA Astrophysics Data System (ADS)

    Mahmoud Nasef, Mohamed; Ting, T. M.; Abbasi, Ali; Layeghi-moghaddam, Alireza; Sara Alinezhad, S.; Hashim, Kamaruddin

    2016-01-01

    Radiation induced grafting (RIG) is acquired to prepare a number of adsorbents for newly emerging environmental applications using a single route involving RIG of glycidymethacrylate (GMA) onto polyethylene-polypropylene (PE-PP) non-woven fabric. The grafted fabric was subjected to one of three functionalization reactions to impart desired ionic characters. This included treatment with (1) N-dimethyl-D-glucamine, (2) triethylamine and (3) triethylamine and alkalisation with KOH. Fourier transform infrared spectroscopy (FTIR) and scanning electron microscope (SEM) were used to study the changes in chemical and physical structures of the obtained fibrous adsorbents. The potential applications of the three adsorbents for removal of boron from solutions, capturing CO2 from CO2/N2 mixtures and catalysing transesterification of triacetin/methanol to methyl acetate (biodiesel) were explored. The obtained fibrous adsorbents provide potential alternatives to granular resins for the investigated applications and require further development.

  7. Anomalous thermal denaturing of proteins adsorbed to nanoparticles

    NASA Astrophysics Data System (ADS)

    Teichroeb, J. H.; Forrest, J. A.; Ngai, V.; Jones, L. W.

    2006-09-01

    We have used localized surface plasmon resonance (LSPR) to monitor the structural changes that accompany thermal denaturing of bovine serum albumin (BSA) adsorbed onto gold nanospheres of size 5nm-60nm. The effect of the protein on the LSPR was monitored by visible extinction spectroscopy. The position of the resonance is affected by the conformation of the adsorbed protein layer, and as such can be used as a very sensitive probe of thermal denaturing that is specific to the adsorbed protein. The results are compared to detailed calculations and show that full calculations can lead to significant increases in knowledge where gold nanospheres are used as biosensors. Thermal denaturing on spheres with diameter > 20 nm show strong similarity to bulk calorimetric studies of BSA in solution. BSA adsorbed on nanospheres with d ⩽ 15nm shows a qualitative difference in behavior, suggesting a sensitivity of denaturing characteristics on local surface curvature. This may have important implications for other protein-nanoparticle interactions.

  8. Adsorption of β-galactosidase on silica and aluminosilicate adsorbents

    NASA Astrophysics Data System (ADS)

    Atyaksheva, L. F.; Dobryakova, I. V.; Pilipenko, O. S.

    2015-03-01

    It is shown that adsorption of β-galactosidase of Aspergillus oryzae fungi on mesoporous and biporous silica and aluminosilicate adsorbents and the rate of the process grow along with the diameter of the pores of the adsorbent. It is found that the shape of the adsorption isotherms changes as well, depending on the texture of the adsorbent: the Michaelis constant rises from 0.3 mM for the enzyme in solution to 0.4-0.5 mM for the enzyme on a surface in the hydrolysis of o-nitrophenyl-β-D-galactopyranoside. It is concluded that β-galactosidase displays its maximum activity on the surface of biporous adsorbents.

  9. Conformational properties of an adsorbed charged polymer.

    PubMed

    Cheng, Chi-Ho; Lai, Pik-Yin

    2005-06-01

    The behavior of a strongly charged polymer adsorbed on an oppositely charged surface of a low-dielectric constant is formulated by the functional integral method. By separating the translational, conformational, and fluctuational degrees of freedom, the scaling behaviors for both the height of the polymer and the thickness of the diffusion layer are determined. Unlike the results predicted by scaling theory, we identified the continuous crossover from the weak compression to the compression regime. All the analytical results are found to be consistent with Monte Carlo simulations. Finally, an alternative (operational) definition of a charged polymer adsorption is proposed. PMID:16089715

  10. Novel adhesive properties of poly(ethylene-oxide) adsorbed nanolayers

    NASA Astrophysics Data System (ADS)

    Zeng, Wenduo

    Solid-polymer interfaces play crucial roles in the multidisciplinary field of nanotechnology and are the confluence of physics, chemistry, biology, and engineering. There is now growing evidence that polymer chains irreversibly adsorb even onto weakly attractive solid surfaces, forming a nanometer-thick adsorbed polymer layer ("adsorbed polymer nanolayers"). It has also been reported that the adsorbed layers greatly impact on local structures and properties of supported polymer thin films. In this thesis, I aim to clarify adhesive and tribological properties of adsorbed poly(ethylene-oxide) (PEO) nanolayers onto silicon (Si) substrates, which remain unsolved so far. The adsorbed nanolayers were prepared by the established protocol: one has to equilibrate the melt or dense solution against a solid surface; the unadsorbed chains can be then removed by a good solvent, while the adsorbed chains are assumed to maintain the same conformation due to the irreversible freezing through many physical solid-segment contacts. I firstly characterized the formation process and the surface/film structures of the adsorbed nanolayers by using X-ray reflectivity, grazing incidence X-ray diffraction, and atomic force microscopy. Secondly, to compare the surface energy of the adsorbed layers with the bulk, static contact angle measurements with two liquids (water and glycerol) were carried out using a optical contact angle meter equipped with a video camera. Thirdly, I designed and constructed a custom-built adhesion-testing device to quantify the adhesive property. The experimental results provide new insight into the microscopic structure - macroscopic property relationship at the solid-polymer interface.

  11. Interpretation of leaching data for cementitious waste forms using analytical solutions based on mass transport theory and empiricism

    SciTech Connect

    Spence, R.D.; Godbee, H.W.; Tallent, O.K.; Nestor, C.W. Jr. )

    1989-01-01

    The analysis of leaching data using analytical solutions based on mass transport theory and empiricism is presented. The waste forms leached to generate the data used in this analysis were prepared with a simulated radioactive waste slurry with traces of potassium ion, manganese ions, carbonate ions, phosphate ions, and sulfate ions solidified with several blends of cementitious materials. Diffusion coefficients were estimated from the results of ANS - 16.1 tests. Data of fraction leached versus time is presented and discussed.

  12. Elution by Le Chatelier's principle for maximum recyclability of adsorbents: applied to polyacrylamidoxime adsorbents for extraction of uranium from seawater.

    PubMed

    Oyola, Yatsandra; Vukovic, Sinisa; Dai, Sheng

    2016-05-28

    Amidoxime-based polymer adsorbents have attracted interest within the last decade due to their high adsorption capacities for uranium and other rare earth metals from seawater. The ocean contains an approximated 4-5 billion tons of uranium and even though amidoxime-based adsorbents have demonstrated the highest uranium adsorption capacities to date, they are still economically impractical because of their limited recyclability. Typically, the adsorbed metals are eluted with a dilute acid solution that not only damages the amidoxime groups (metal adsorption sites), but is also not strong enough to remove the strongly bound vanadium, which decreases the adsorption capacity with each cycle. We resolved this challenge by incorporating Le Chatelier's principle to recycle adsorbents indefinitely. We used a solution with a high concentration of amidoxime-like chelating agents, such as hydroxylamine, to desorb nearly a 100% of adsorbed metals, including vanadium, without damaging the metal adsorption sites and preserving the high adsorption capacity. The method takes advantage of knowing the binding mode between the amidoxime ligand and the metal and mimics it with chelating agents that then in a Le Chatelier's manner removes metals by shifting to a new chemical equilibrium. For this reason the method is applicable to any ligand-metal adsorbent and it will make an impact on other extraction technologies. PMID:27117598

  13. Surface characterization of adsorbed asphaltene on a stainless steel surface

    NASA Astrophysics Data System (ADS)

    Abdallah, W. A.; Taylor, S. D.

    2007-05-01

    X-ray photoelectron spectroscopy was used to characterize a single layer of adsorbed asphaltene on a metallic surface. The deposits were created by immersing a stainless steel disc into a dilute asphaltene solution with either toluene or dichloromethane as the solvent, although the toluene solution allowed for better control of the adsorbed asphaltene layer and less atmospheric oxygen contamination. The analyses for C 1s, S 2p3/2, N 1s and O 1s photoemission peaks indicated that different functional groups are present in the asphaltene layer including carboxylic, pyrrolic, pyridininc, thiophenic and sulfite, with slight differences in their binding energies.

  14. Carbon adsorbents from products of solid fuel processing

    SciTech Connect

    Pokonova, Yu.V.; Grabovskii, A.I.

    1995-01-10

    Total shale phenols (mixture of alkylresorcinols) or their solution in commercial-grade furfural can be used for forming carbon adsorbents with high mechanical strength (up to 97%), high microporosity (up to 0.41 cm{sup 3}{center_dot}cm{sup -3}), and higher sorption capacity. Samples with medium burnout exhibit higher selectivity (than those molded from conventional wood tar) in the recovery of noble metals from multicomponent metal salt solutions. In these parameters they surpass commercial adsorbents as well. Samples with low burnout exhibit high selectivity and separation ability with respect to gas mixtures.

  15. Bending analysis of a general cross-ply laminate using 3D elasticity solution and layerwise theory

    NASA Astrophysics Data System (ADS)

    Yazdani Sarvestani, H.; Naghashpour, A.; Heidari-Rarani, M.

    2015-12-01

    In this study, the analytical solution of interlaminar stresses near the free edges of a general (symmetric and unsymmetric layups) cross-ply composite laminate subjected to pure bending loading is presented based on Reddy's layerwise theory (LWT) for the first time. First, the reduced form of displacement field is obtained for a general cross-ply composite laminate subjected to a bending moment by elasticity theory. Then, first-order shear deformation theory of plates and LWT is utilized to determine the global and local deformation parameters appearing in the displacement fields, respectively. One of the main advantages of the developed solution based on the LWT is exact prediction of interlaminar stresses at the boundary layer regions. To show the accuracy of this solution, three-dimensional elasticity bending problem of a laminated composite is solved for special set of boundary conditions as well. Finally, LWT results are presented for edge-effect problems of several symmetric and unsymmetric cross-ply laminates under the bending moment. The obtained results indicate high stress gradients of interlaminar stresses near the edges of laminates.

  16. Mimetite Formation from Goethite-Adsorbed Ions.

    PubMed

    Kleszczewska-Zębala, Anna; Manecki, Maciej; Bajda, Tomasz; Rakovan, John; Borkiewicz, Olaf J

    2016-06-01

    Bioavailability of arsenic in contaminated soils and wastes can be reduced to insignificant levels by precipitation of mimetite Pb5(AsO4)3Cl. The objective of this study is to elucidate mechanisms of the reaction between solution containing lead ions and arsenates adsorbed on synthetic goethite (AsO4-goethite), or arsenate ions in the solution and goethite saturated with adsorbed Pb (Pb-goethite). These reactions, in the presence of Cl, result in rapid crystallization of mimetite. Formation of mimetite is faster than desorption of AsO4 but slower than desorption of Pb from the goethite surface. Slow desorption of arsenates from AsO4-goethite results in heterogeneous precipitation and formation of mimetite incrustation on goethite crystals. Desorption of lead from Pb-goethite is at least as fast as diffusion and advection of AsO4 and Cl in suspension allowing for homogeneous crystallization of mimetite in intergranular solution. Therefore, the mechanism of nucleation is primarily driven by the kinetics of constituent supply to the saturation front, rather than by the thermodynamics of nucleation. The products of the reactions are well documented using microscopy methods such as scanning electron microscopy, electron backscattered diffraction, X-ray diffraction, and Fourier transform infrared spectroscopy. PMID:27329315

  17. Applications of Canonical transformations and nontrivial vacuum solutions to flavor mixing and critical phenomena in quantum field theory

    SciTech Connect

    Mishchenko, Yuriy

    2004-12-01

    MISHCHENKO, YURIY. Applications of Canonical Transformations and Nontrivial Vacuum Solutions to flavor mixing and critical phenomena in Quantum Field Theory. (Under the direction of Chueng-Ryong Ji.) In this dissertation we consider two recent applications of Bogoliubov Transformation to the phenomenology of quantum mixing and the theory of critical phenomena. In recent years quantum mixing got in the focus of the searches for New Physics due to its unparalleled sensitivity to SM parameters and indications of neutrino mixing. It was recently suggested that Bogoliubov Transformation may be important in proper definition of the flavor states that otherwise results in problems in perturbative treatment. As first part of this dissertation we investigate this conjecture and develop a complete formulation of such a mixing field theory involving introduction of general formalism, analysis of space-time conversion and phenomenological implications. As second part of this dissertati

  18. Magnetic Control of Solutal Buoyancy-driven Convection. Part 1; Theory and Experiments

    NASA Technical Reports Server (NTRS)

    Ramachandran, N.; Leslie, F. W.

    2003-01-01

    Experiments on solutal convection in a paramagnetic fluid were conducted in a strong magnetic field gradient using a dilute solution of Manganese Chloride. The observed flows indicate that the magnetic field can completely counter the settling effects of gravity locally and are consistent with the theoretical predictions presented.

  19. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters

    NASA Astrophysics Data System (ADS)

    Vazhappilly, Tijo; Hembree, Robert H.; Micha, David A.

    2016-01-01

    A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes.

  20. Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters.

    PubMed

    Vazhappilly, Tijo; Hembree, Robert H; Micha, David A

    2016-01-14

    A new general computational procedure is presented to obtain photoconductivities starting from atomic structures, combining ab initio electronic energy band states with populations from density matrix theory, and implemented for a specific set of materials based on Si crystalline slabs and their nanostructured surfaces without and with adsorbed Ag clusters. The procedure accounts for charge mobility in semiconductors in photoexcited states, and specifically electron and hole photomobilities at Si(111) surfaces with and without adsorbed Ag clusters using ab initio energy bands and orbitals generated from a generalized gradient functional, however with excited energy levels modified to provide correct bandgaps. Photoexcited state populations for each band and carrier type were generated using steady state solution of a reduced density matrix which includes dissipative medium effects. The present calculations provide photoexcited electronic populations and photoinduced mobilities resulting from applied electric fields and obtained from the change of driven electron energies with their electronic momentum. Extensive results for Si slabs with 8 layers, without and with adsorbed Ag clusters, show that the metal adsorbates lead to substantial increases in the photomobility and photoconductivity of electrons and holes. PMID:26772554

  1. Kerr-Newman-dS/AdS solution and anti-evaporation in higher-order torsion scalar gravity theories

    NASA Astrophysics Data System (ADS)

    Nashed, Gamal G. L.

    2016-03-01

    We derive a null tetrad from axially-symmetric vierbein field. The f(T)f(T)-Maxwell field equations with cosmological constant, where T is the scalar torsion, are applied to the null tetrad. An exact non-vacuum solution having three constants of integration is derived which is a solution to the f (T) -Maxwell field equations provided that f(T)=T0f(T)=T0 and fT=df(T)dT=1fT=df(T)dT=1, where T0T0 is a constant. The scalar torsion related to this solution is constant, i.e., T=T0T=T0, and differs from the classical general relativity when f(T)≈T0f(T)≈T0. We study the singularities of this solution using curvature and torsion invariants. We consider a slow rotation and show that the derived solution behaves asymptotically as de Sitter spacetime and display the existence of Nariai spacetime as a background solution. We assume a perturbation of Nariai spacetime till the first order and investigate the behavior of the black hole horizon. Finally, we explain that the anti-evaporation occurs on the classical level in the f (T) gravitational theories.

  2. Health Inequalities through the Lens of Health Capital Theory: Issues, Solutions, and Future Directions

    PubMed Central

    Galama, Titus J.; van Kippersluis, Hans

    2013-01-01

    We explore what health-capital theory has to offer in terms of informing and directing research into health inequality. We argue that economic theory can help in identifying mechanisms through which specific socioeconomic indicators and health interact. Our reading of the literature, and our own work, leads us to conclude that non-degenerate versions of the Grossman model (1972a;b) and its extensions can explain many salient stylized facts on health inequalities. Yet, further development is required in at least two directions. First, a childhood phase needs to be incorporated, in recognition of the importance of childhood endowments and investments in the determination of later-life socioeconomic and health outcomes. Second, a unified theory of joint investment in skill (or human) capital and in health capital could provide a basis for a theory of the relationship between education and health. PMID:24570580

  3. Towards a theory of a solution space for the biplane imaging geometry problem

    SciTech Connect

    Singh, Vikas; Xu Jinhui; Hoffmann, Kenneth R.; Xu Guang; Chen Zhenming; Gopal, Anant

    2006-10-15

    Biplane angiographic imaging is a primary method for visual and quantitative assessment of the vasculature. In order to reliably reconstruct the three-dimensional (3D) position, orientation, and shape of the vessel structure, a key problem is to determine the rotation matrix R and the translation vector t which relate the two coordinate systems. This so-called Imaging Geometry Determination problem is well studied in the medical imaging and computer vision communities and a number of interesting approaches have been reported. Each such technique determines a solution which yields 3D vasculature reconstructions with errors comparable to other techniques. From the literature, we see that different techniques with different optimization strategies yield reconstructions with equivalent errors. We have investigated this behavior, and it appears that the error in the input data leads to this equivalence effectively yielding what we call the solution space of feasible geometries, i.e., geometries which could be solutions given the error or uncertainty in the input image data. In this paper, we lay the theoretical framework for this concept of a solution space of feasible geometries using simple schematic constructions, deriving the underlying mathematical relationships, presenting implementation details, and discussing implications and applications of the proposed idea. Because the solution space of feasible geometries encompasses equivalent solutions given the input error, the solution space approach can be used to evaluate the precision of calculated geometries or 3D data based on known or estimated uncertainties in the input image data. We also use the solution space approach to calculate an imaging geometry, i.e., a solution.

  4. A survey of solutions in a gravitational Born-Infeld theory

    SciTech Connect

    Chern, Jann-Long Yang, Sze-Guang

    2014-03-15

    An elliptic equation that arises from a cosmic string model with the action of the Born-Infeld nonlinear electromagnetism, is considered. We classify and establish the uniqueness of radially symmetric solutions.

  5. Theory of the formation of the electric double layer at the ion exchange membrane-solution interface.

    PubMed

    Moya, A A

    2015-02-21

    This work aims to extend the study of the formation of the electric double layer at the interface defined by a solution and an ion-exchange membrane on the basis of the Nernst-Planck and Poisson equations, including different values of the counter-ion diffusion coefficient and the dielectric constant in the solution and membrane phases. The network simulation method is used to obtain the time evolution of the electric potential, the displacement electric vector, the electric charge density and the ionic concentrations at the interface between a binary electrolyte solution and a cation-exchange membrane with total co-ion exclusion. The numerical results for the temporal evolution of the interfacial electric potential and the surface electric charge are compared with analytical solutions derived in the limit of the shortest times by considering the Poisson equation for a simple cationic diffusion process. The steady-state results are justified from the Gouy-Chapman theory for the diffuse double layer in the limits of similar and high bathing ionic concentrations with respect to the fixed-charge concentration inside the membrane. Interesting new physical insights arise from the interpretation of the process of the formation of the electric double layer at the ion exchange membrane-solution interface on the basis of a membrane model with total co-ion exclusion. PMID:25600122

  6. Adsorbent Alkali Conditioning for Uranium Adsorption from Seawater. Adsorbent Performance and Technology Cost Evaluation

    SciTech Connect

    Tsouris, Costas; Mayes, Richard T.; Janke, Christopher James; Dai, Sheng; Das, S.; Liao, W. -P.; Kuo, Li-Jung; Wood, Jordana; Gill, Gary; Byers, Maggie Flicker; Schneider, Eric

    2015-09-30

    The Fuel Resources program of the Fuel Cycle Research and Development program of the Office of Nuclear Energy (NE) is focused on identifying and implementing actions to assure that nuclear fuel resources are available in the United States. An immense source of uranium is seawater, which contains an estimated amount of 4.5 billion tonnes of dissolved uranium. This unconventional resource can provide a price cap and ensure centuries of uranium supply for future nuclear energy production. NE initiated a multidisciplinary program with participants from national laboratories, universities, and research institutes to enable technical breakthroughs related to uranium recovery from seawater. The goal is to develop advanced adsorbents to reduce the seawater uranium recovery technology cost and uncertainties. Under this program, Oak Ridge National Laboratory (ORNL) has developed a new amidoxime-based adsorbent of high surface area, which tripled the uranium capacity of leading Japanese adsorbents. Parallel efforts have been focused on the optimization of the physicochemical and operating parameters used during the preparation of the adsorbent for deployment. A set of parameters that need to be optimized are related to the conditioning of the adsorbent with alkali solution, which is necessary prior to adsorbent deployment. Previous work indicated that alkali-conditioning parameters significantly affect the adsorbent performance. Initiated in 2014, this study had as a goal to determine optimal parameters such as base type and concentration, temperature, and duration of conditioning that maximize the uranium adsorption performance of amidoxime functionalized adsorbent, while keeping the cost of uranium production low. After base-treatment at various conditions, samples of adsorbent developed at ORNL were tested in this study with batch simulated seawater solution of 8-ppm uranium concentration, batch seawater spiked with uranium nitrate at 75-100 ppb uranium, and continuous

  7. Solution of the robot forward dynamics problem by using a recursive procedure based on the general system logical theory

    SciTech Connect

    Tzvetkova, G.V.; Resconi, G.

    1999-10-01

    The paper deals with the forward dynamics problem in robotics. The solution of the problem is found on the basis of a new theory, called general system logical theory. It uses operators and transformation of operators extensively to study objects and their relations in the real world. The basis notions and operator equations are given. The forward dynamics problem is presented as a diagram, called elementary logical system. The diagram unities a set of variables, a set of operators, and a set of relations between the operators. A generic form of a recursive process using the operators and the Lie product is described. The convergence of the process is discussed. Original operator procedures dedicated to the links of the robot are proposed. The wanted solution is found at the limit of the recursive process. An example is given, as well. The result obtained illustrates the ability of the theory to study robotics problems. The forward dynamics problem is solved in a new way and without inversion of the mass matrix of the robot.

  8. Intermediate accelerated solutions as generic late-time attractors in a modified Jordan-Brans-Dicke theory

    NASA Astrophysics Data System (ADS)

    Cid, Antonella; Leon, Genly; Leyva, Yoelsy

    2016-02-01

    In this paper we investigate the evolution of a Jordan-Brans-Dicke scalar field, Φ, with a power-law potential in the presence of a second scalar field, phi, with an exponential potential, in both the Jordan and the Einstein frames. We present the relation of our model with the induced gravity model with power-law potential and the integrability of this kind of models is discussed when the quintessence field phi is massless, and has a small velocity. The fact that for some fine-tuned values of the parameters we may get some integrable cosmological models, makes our choice of potentials very interesting. We prove that in Jordan-Brans-Dicke theory, the de Sitter solution is not a natural attractor. Instead, we show that the attractor in the Jordan frame corresponds to an ``intermediate accelerated'' solution of the form a(t) simeq eα1 tp1, as t → ∞ where α1 > 0 and 0 < p1 < 1, for a wide range of parameters. Furthermore, when we work in the Einstein frame we get that the attractor is also an ``intermediate accelerated'' solution of the form fraktur a(fraktur t) simeq eα2 fraktur tp2 as fraktur t → ∞ where α2 > 0 and 0solutions are of saddle type. These results were proved using the center manifold theorem, which is not based on linear approximation. Finally, we present a specific elaboration of our extension of the induced gravity model in the Jordan frame, which corresponds to a particular choice of a linear potential of Φ. The dynamical system is then reduced to a two dimensional one, and the late-time attractor is linked with the exact solution found for the induced gravity model. In this example the ``intermediate accelerated'' solution does not exist, and the attractor solution has an asymptotic de Sitter-like evolution law for the

  9. Counterterm method in Lovelock theory and horizonless solutions in dimensionally continued gravity

    SciTech Connect

    Dehghani, M.H.; Bostani, N.; Sheykhi, A.

    2006-05-15

    In this paper we, first, generalize the quasilocal definition of the stress-energy tensor of Einstein gravity to the case of Lovelock gravity, by introducing the tensorial form of surface terms that make the action well-defined. We also introduce the boundary counterterm that removes the divergences of the action and the conserved quantities of the solutions of Lovelock gravity with flat boundary at constant t and r. Second, we obtain the metric of spacetimes generated by brane sources in dimensionally continued gravity through the use of Hamiltonian formalism, and show that these solutions have no curvature singularity and no horizons, but have conic singularity. We show that these asymptotically AdS spacetimes which contain two fundamental constants are complete. Finally we compute the conserved quantities of these solutions through the use of the counterterm method introduced in the first part of the paper.

  10. Dynamics in Perturbed Very Dilute Aqueous Solutions: Theory and Experimental Evidence

    NASA Astrophysics Data System (ADS)

    Yinnon, Tamar A.; Elia, Vittorio

    2013-02-01

    Perturbed very dilute aqueous solutions are investigated by analyzing their electric conductivity (χ). Foci include titrations and quasi-periodic oscillations of χ spanning several months. The χ data reflect persistent dissipative supramolecular self-organization. This paper's successful consistent explanations of the χ measurements corroborate earlier quantum field theoretical predictions. For example: (1) Permanent polarization results from quantum electro-dynamical interactions mediated auto-ordering of water molecules and molecular aggregates which have electric dipole moments. (2) The aggregates are created by exciting very dilute aqueous solutions, generating long lasting (cold) vortices in crystalline-like-structured super-fluidic domains. These domains are only present when the concentration (C) is lower than a solute dependent transitions concentration (Ctrans). Typically, Ctrans is of the order of 10-4 M or below.

  11. Multicomponent solution in a modified theory of gravity in the early universe

    SciTech Connect

    Mohseni Sadjadi, H.

    2008-05-15

    We study the modified theory of gravity in the Friedmann-Robertson-Walker universe composed of several perfect fluids. We consider the power law inflation and determine the equation of state parameters in terms of the parameters of modified gravity's Lagrangian in the early universe. We also briefly discuss the gravitational baryogenesis in this model.

  12. Stability of chiral-symmetry-breaking solutions in QCD-like theories

    NASA Astrophysics Data System (ADS)

    Otu, Joseph; Viswanathan, K. S.

    1986-12-01

    The recently established saddle-point instability of the effective potential for composite operators in QCD-like theories is shown here to be removable by choosing a modified but equivalent form for the effective potential. This form has been proposed by Casalbuoni, De Curtis, Dominici, and Gatto.

  13. Higher dimensional exact solutions for a charged fluid sphere in general theory of relativity

    NASA Astrophysics Data System (ADS)

    Khadekar, G. S.; Shobhane, P. D.

    2008-06-01

    The exact higher dimensional solutions of Einstein-Maxwell field equations for spherically symmetric distribution of charged perfect fluid are obtained by using the method originally used by Hajj-Boutros and Sfeila (Gen. Relativ. Gravit. 18(4):395, 1986) for four-dimensional space-time. The new exact solutions have been generated from those of Khadekar et al. (J. Indian Math. Soc. 68(1 4):33, 2001), Humi and Mansour (Phys. Rev. D 29(6):1076, 1984) and Banerjee and Santos (J. Math. Phys. 22(4):824, 1981) in the frame work of higher dimensional space-time. The various physical properties are also discussed.

  14. A recursive solution for a fading memory filter derived from Kalman filter theory

    NASA Technical Reports Server (NTRS)

    Statman, J. I.

    1986-01-01

    A simple recursive solution for a class of fading memory tracking filters is presented. A fading memory filter provides estimates of filter states based on past measurements, similar to a traditional Kalman filter. Unlike a Kalman filter, an exponentially decaying weight is applied to older measurements, discounting their effect on present state estimates. It is shown that Kalman filters and fading memory filters are closely related solutions to a general least squares estimator problem. Closed form filter transfer functions are derived for a time invariant, steady state, fading memory filter. These can be applied in loop filter implementation of the Deep Space Network (DSN) Advanced Receiver carrier phase locked loop (PLL).

  15. Spectroscopic studies of pyrene adsorbed to titanium dioxide

    NASA Astrophysics Data System (ADS)

    Jin, Xing; Kusumoto, Yoshihumi

    2003-08-01

    Pyrene was adsorbed to a TiO 2 surface from water-alcohol mixture solutions at 25 °C and pyrene-TiO 2 particles were recovered by filtration. We found that the surface of TiO 2 thus recovered is relatively hydrophobic and pyrene is not decomposed but keep its fluorescence characteristics on the spectral measurement under ultraviolet excitation.

  16. Accurate integral equation theory for the central force model of liquid water and ionic solutions

    NASA Astrophysics Data System (ADS)

    Ichiye, Toshiko; Haymet, A. D. J.

    1988-10-01

    The atom-atom pair correlation functions and thermodynamics of the central force model of water, introduced by Lemberg, Stillinger, and Rahman, have been calculated accurately by an integral equation method which incorporates two new developments. First, a rapid new scheme has been used to solve the Ornstein-Zernike equation. This scheme combines the renormalization methods of Allnatt, and Rossky and Friedman with an extension of the trigonometric basis-set solution of Labik and co-workers. Second, by adding approximate ``bridge'' functions to the hypernetted-chain (HNC) integral equation, we have obtained predictions for liquid water in which the hydrogen bond length and number are in good agreement with ``exact'' computer simulations of the same model force laws. In addition, for dilute ionic solutions, the ion-oxygen and ion-hydrogen coordination numbers display both the physically correct stoichiometry and good agreement with earlier simulations. These results represent a measurable improvement over both a previous HNC solution of the central force model and the ex-RISM integral equation solutions for the TIPS and other rigid molecule models of water.

  17. Self-dual solutions of Yang-Mills theory on Euclidean AdS space

    SciTech Connect

    Sarioglu, Oezguer; Tekin, Bayram

    2009-05-15

    We find nontrivial, time-dependent solutions of the (anti) self-dual Yang-Mills equations in the four-dimensional Euclidean anti-de Sitter space. In contrast to the Euclidean flat space, the action depends on the moduli parameters and the charge can take any noninteger value.

  18. Modulation of lipid phase behavior by kosmotropic and chaotropic solutes : Experiment and thermodynamic theory.

    PubMed

    Koynova, R; Brankov, J; Tenchov, B

    1997-01-01

    By means of differential scanning calorimetry and from a review of published data we demonstrate in this work that low-molecular weight kosmotropic substances (water-structure makers) of different chemical structure such as disaccharides, proline, and glycerol have identical effects on the phase behavior of several kinds of phospholipids and glycolipids. These substances favor formation of the high-temperature inverted hexagonal phase (H(II)) and the low-temperature lamellar crystalline (L(c)) and gel (L( β )) phases at the expense of the intermediate lamellar liquid-crystalline phase (L( α )). The latter phase may completely disappear from the phase diagram at high enough solute concentration. By contrast, chaotropic substances (water-structure breakers) such as sodium thiocyanate and guanidine hydrochloride expand the existence range of L( α ) at the expense of the adjacent L( β ) and H(II) phases. Moreover, chaotropes are able to induce the appearance of missing intermediate liquid-crystalline phases in lipids displaying direct L( β )→H(II) transitions in pure water. In previous publications we have considered the influence of chaotropic and kosmotropic substances on the lipid phase behavior as a manifestation of their indirect (Hofmeister) interactions with the lipid aggregates. For a quantitative characterization of this effect, here we derive a general thermodynamic equation between lipid phase transition temperature and solute concentration, analogous to the Clapeyron-Clausius equation between transition temperature and pressure. It provides a clear description in physical quantities of the disparate effects of kosmotropic and chaotropic substances on the relative stability of the lipid-water phases. According to this equation, the magnitude of the solute effect is proportional to the hydration difference of the adjacent lipid phases and inversely proportional to the transition latent heat. The sign and magnitude of the transition shifts depend also

  19. Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO3 solid solutions from density functional theory simulations

    NASA Astrophysics Data System (ADS)

    González-López, Jorge; Ruiz-Hernández, Sergio E.; Fernández-González, Ángeles; Jiménez, Amalia; de Leeuw, Nora H.; Grau-Crespo, Ricardo

    2014-10-01

    The incorporation of cobalt in mixed metal carbonates is a possible route to the immobilisation of this toxic element in the environment. However, the thermodynamics of (Ca,Co)CO3 solid solutions are still unclear due to conflicting data from experiment and from the observation of natural occurrences. We report here the results of a computer simulation study of the mixing of calcite (CaCO3) and spherocobaltite (CoCO3), using density functional theory calculations. Our simulations suggest that previously proposed thermodynamic models, based only on the observed range of compositions, significantly overestimate the solubility between the two solids and therefore underestimate the extension of the miscibility gap under ambient conditions. The enthalpy of mixing of the disordered solid solution is strongly positive and moderately asymmetric: calcium incorporation in spherocobaltite is more endothermic than cobalt incorporation in calcite. Ordering of the impurities in (0001) layers is energetically favourable with respect to the disordered solid solution at low temperatures and intermediate compositions, but the ordered phase is still unstable to demixing. We calculate the solvus and spinodal lines in the phase diagram using a sub-regular solution model, and conclude that many Ca1-xCoxCO3 mineral solid solutions (with observed compositions of up to x = 0.027, and above x = 0.93) are metastable with respect to phase separation. We also calculate solid/aqueous distribution coefficients to evaluate the effect of the strong non-ideality of mixing on the equilibrium with aqueous solution, showing that the thermodynamically-driven incorporation of cobalt in calcite (and of calcium in spherocobaltite) is always very low, regardless of the Co/Ca ratio of the aqueous environment.

  20. Numerical matching of the sheath and presheath solutions for a spherical probe in radial-motion theory

    SciTech Connect

    Din, Alif; Kuhn, Siegbert

    2014-10-15

    The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen, Boyd, and Reynolds [Proc. Phys. Soc. 70, 297 (1957)]. For a given value of the ion current, the boundary values of the matched “nonneutral” or “sheath” solution V{sup ~}{sub nn}{sup (m)}(r; r{sub m}) were obtained from the “quasineutral” or “presheath” solution V{sup ~}{sub qn}(r) by choosing the small potential and electric-field values corresponding to some large “matching radius” r{sub m}. Here, a straightforward but efficient numerical method is presented for systematically determining an optimal value of the matching radius at which the presheath and sheath solutions are joined to yield the “matched” potential profile. Some suitable initial matching radius r{sub m1} is chosen and the related potential and electric-field values of the quasineutral solution are calculated. Using these as boundary conditions, Poisson's equation is integrated to yield the matched nonneutral solution including the corresponding potential at the probe surface. This procedure is repeated for increasing values r{sub m2}, r{sub m3},…. until the resulting potential at the probe surface becomes practically constant. The corresponding value of r{sub m} is taken as the “optimal” matching radius r{sub mo} at which the presheath and sheath solutions are ultimately joined to yield the “optimal” matched potential profile in the entire plasma-probe transition region. It is also shown that the Bohm criterion is inapplicable in the present problem.

  1. Ions in solution: Density corrected density functional theory (DC-DFT)

    SciTech Connect

    Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2014-05-14

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HO·Cl{sup −} and HO·H{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  2. Water based on a molecular model behaves like a hard-sphere solvent for a nonpolar solute when the reference interaction site model and related theories are employed.

    PubMed

    Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro

    2016-09-01

    For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko-Hirata (K-H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K-H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein. PMID:27366886

  3. Water based on a molecular model behaves like a hard-sphere solvent for a nonpolar solute when the reference interaction site model and related theories are employed

    NASA Astrophysics Data System (ADS)

    Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro

    2016-09-01

    For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko–Hirata (K–H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K–H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein.

  4. Ab initio theory of superconductivity in a magnetic field. II. Numerical solution

    NASA Astrophysics Data System (ADS)

    Linscheid, A.; Sanna, A.; Gross, E. K. U.

    2015-07-01

    We numerically investigate the spin density functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding Paper I [A. Linscheid et al., Phys. Rev. B 92, 024505 (2015), 10.1103/PhysRevB.92.024505]. As a test system, we employ a free-electron gas featuring an exchange splitting, a phononic pairing field, and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen-Cooper-Schrieffer theory, and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasiparticle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many-body excitations of the superconductor and represents the extension to superconductivity of the G0W0 method in band-structure theory. This superconducting G0W0 method vastly improves the predicted spectra.

  5. The Solution of Fully Fuzzy Quadratic Equation Based on Optimization Theory

    PubMed Central

    Allahviranloo, T.; Gerami Moazam, L.

    2014-01-01

    Firstly in this paper we introduce a new concept of the 2nd power of a fuzzy number. It is exponent to production (EP) method that provides an analytical and approximate solution for fully fuzzy quadratic equation (FFQE) : F(X˜)=D˜, where F(X˜)=A˜X˜2+B˜X˜+C˜. To use the mentioned EP method, at first the 1-cut solution of FFQE as a real root is obtained and then unknown manipulated unsymmetrical spreads are allocated to the core point. To this purpose we find λ and μ as optimum values which construct the best spreads. Finally to illustrate easy application and rich behavior of EP method, several examples are given. PMID:25009826

  6. SERS and DFT study of p-hydroxybenzoic acid adsorbed on colloidal silver particles.

    PubMed

    Chen, Y; Chen, S J; Li, S; Wei, J J

    2015-01-01

    In this study, normal Raman spectra of p—hydroxybenzoic acid (PHBA) powder and its surface—enhanced Raman scattering (SERS) spectra in silver colloidal solutions were measured under near infrared excitation conditions. In theoretical calculation, two models of PHBA adsorbed on the surfaces of silver nanoparticles were established. The Raman frequencies of these two models using density functional theory (DFT) method were calculated, and compared with the experimental results. It was found that the calculated Raman frequencies were in good agreement with experimental values, which indicates that there are two enhanced mechanism physical (electromagnetic, EM) enhancement and chemical (charge—transfer, CT) enhancement, in silver colloidal solutions regarding SERS effect. Furthermore, from high—quality SERS spectrum of PHBA obtained in silver colloids, we inferred that PHBA molecules in silver colloids adsorb onto the metal surfaces through carboxyl at a perpendicular orientation. The combination of SERS spectra and DFT calculation is thus useful for studies of the adsorption—orientation of a molecule on a metal colloid. PMID:26475382

  7. A statistical theory of cosolvent-induced coil-globule transitions in dilute polymer solution

    NASA Astrophysics Data System (ADS)

    Budkov, Yu. A.; Kolesnikov, A. L.; Georgi, N.; Kiselev, M. G.

    2014-07-01

    We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and the type of interaction between the cosolvent and the polymer. We describe the polymer in solution by the Edwards model, where the partition function of the polymer chain with a fixed radius of gyration is described in the framework of the mean-field approximation. The contributions of polymer-cosolvent and the cosolvent-cosolvent interactions in the total free energy are treated also within the mean-field approximation. For convenience we separate the system volume on two parts: the volume occupied by the polymer chain expressed through its gyration volume and the bulk solution. Considering the equilibrium between the two subvolumes we obtain the total free energy of the solution as a function of radius of gyration and the cosolvent concentration within gyration volume. After minimization of the total free energy with respect to its arguments we obtain a system of coupled equations with respect to the radius of gyration of the polymer chain and the cosolvent concentration within the gyration volume. Varying the interaction strength between polymer and cosolvent we show that the polymer collapse occurs in two cases—either when the interaction between polymer and cosolvent is repulsive or when the interaction is attractive. The reported effects could be relevant for different disciplines where conformational transitions of macromolecules in the presence of a cosolvent are of interest, in particular in biology, chemistry, and material science.

  8. Navier-Stokes and potential theory solutions for ahelicopter fuselage and comparison with experiment

    NASA Technical Reports Server (NTRS)

    Chaffin, Mark S.; Berry, John D.

    1994-01-01

    A thin-layer Navier-Stokes code and a panel method code are used to predict the flow over a generic helicopter fuselage. The computational results are compared with pressure data at four experimental conditions. Both methods produce results that agree with the experimental pressure data. However, separation patterns and other viscous flow features from the Navier-Stokes code solution are shown that cannot be easily modeled with the panel method.

  9. Model study of enhanced oil recovery by flooding with aqueous surfactant solution and comparison with theory.

    PubMed

    Fletcher, Paul D I; Savory, Luke D; Woods, Freya; Clarke, Andrew; Howe, Andrew M

    2015-03-17

    With the aim of elucidating the details of enhanced oil recovery by surfactant solution flooding, we have determined the detailed behavior of model systems consisting of a packed column of calcium carbonate particles as the porous rock, n-decane as the trapped oil, and aqueous solutions of the anionic surfactant sodium bis(2-ethylhexyl) sulfosuccinate (AOT). The AOT concentration was varied from zero to above the critical aggregation concentration (cac). The salt content of the aqueous solutions was varied to give systems of widely different, post-cac oil-water interfacial tensions. The systems were characterized in detail by measuring the permeability behavior of the packed columns, the adsorption isotherms of AOT from the water to the oil-water interface and to the water-calcium carbonate interface, and oil-water-calcium carbonate contact angles. Measurements of the percent oil recovery by pumping surfactant solutions into calcium carbonate-packed columns initially filled with oil were analyzed in terms of the characterization results. We show that the measured contact angles as a function of AOT concentration are in reasonable agreement with those calculated from values of the surface energy of the calcium carbonate-air surface plus the measured adsorption isotherms. Surfactant adsorption onto the calcium carbonate-water interface causes depletion of its aqueous-phase concentration, and we derive equations which enable the concentration of nonadsorbed surfactant within the packed column to be estimated from measured parameters. The percent oil recovery as a function of the surfactant concentration is determined solely by the oil-water-calcium carbonate contact angle for nonadsorbed surfactant concentrations less than the cac. For surfactant concentrations greater than the cac, additional oil removal occurs by a combination of solubilization and emulsification plus oil mobilization due to the low oil-water interfacial tension and a pumping pressure increase. PMID

  10. Adsorbed water and CO on Pt electrode modified with Ru

    NASA Astrophysics Data System (ADS)

    Futamata, Masayuki; Luo, Liqiang

    Highly sensitive ATR-SEIRA spectroscopy was exploited to elucidate water, CO and electrolyte anions adsorbed on the Ru modified Pt film electrode. CO on Ru domains was oxidized below ca. +0.3 V, followed by pronounced water adsorption. Since the oxidation potential of CO on Pt domain was significantly reduced compared to bare Pt, these water molecules on Ru obviously prompt CO oxidation on adjacent Pt surface as consistent with the bifunctional mechanism. Diffusion of adsorbate from Ru to Pt surfaces was indicated in dilute CH 3OH solution by spectral changes with potential.

  11. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

    NASA Astrophysics Data System (ADS)

    Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

    2015-08-01

    Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

  12. Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

    SciTech Connect

    Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui

    2015-08-07

    Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute.

  13. Biodegradable metal adsorbent synthesized by graft polymerization onto nonwoven cotton fabric

    NASA Astrophysics Data System (ADS)

    Sekine, Ayako; Seko, Noriaki; Tamada, Masao; Suzuki, Yoshio

    2010-01-01

    A fibrous adsorbent for Hg ions was synthesized by radiation-induced emulsion graft polymerization of glycidyl methacrylate (GMA) onto a nonwoven cotton fabric and subsequent chemical modification. The optimal pre-irradiation dose for initiation of the graft polymerization of GMA, which minimized the effects of radiation damage on the mechanical strength of the nonwoven cotton fabric, was found to be 10 kGy. The GMA-grafted nonwoven cotton fabric was subsequently modified with ethylenediamine (EDA) or diethylenetriamine (DETA) to obtain a Hg adsorbent. The resulting amine-type adsorbents were evaluated for batch and continuous adsorption of Hg. In batch adsorption, the distribution coefficients of Hg reached 1.9×10 5 and 1.0×10 5 for EDA- and DETA-type adsorbents, respectively. A column packed with EDA-type adsorbent removed Hg from 1.8 ppm Hg solution at a space velocity of 100 h -1, which corresponds to 16,000 times the volume of the packed adsorbent. The adsorbed Hg on the EDA-type adsorbent could be completely eluted by 1 M HCl solution. A microbial oxidative degradation test revealed that the EDA-type adsorbent is biodegradable.

  14. Solution to the fermion doubling problem for supersymmetric theories on the transverse lattice

    SciTech Connect

    Harada, Motomichi; Pinsky, Stephen

    2004-10-15

    Species doubling is a problem that infects most numerical methods that use a spatial lattice. An understanding of species doubling can be found in the Nielsen-Ninomiya theorem which gives a set of conditions that require species doubling. The transverse lattice approach to solving field theories, which has at least one spatial lattice, fails one of the conditions of the Nielsen-Ninomiya theorem nevertheless one still finds species doubling for the standard Lagrangian formulation of the transverse lattice. We will show that the Supersymmetric Discrete Light Cone Quantization (SDLCQ) formulation of the transverse lattice does not have species doubling.

  15. Analytical solution for multi-singular vortex Gaussian beams: the mathematical theory of scattering modes

    NASA Astrophysics Data System (ADS)

    Ferrando, A.; García-March, M. A.

    2016-06-01

    We present a novel procedure for solving the Schrödinger equation, which in optics is the paraxial wave equation, with an initial multisingular vortex Gaussian beam. This initial condition has a number of singularities in a plane transversal to propagation embedded in a Gaussian beam. We use scattering modes, which are solutions to the paraxial wave equation that can be combined straightforwardly to express the initial condition and therefore allow the problem to be solved. To construct the scattering modes one needs to obtain a particular set of polynomials, which play an analogous role to Laguerre polynomials for Laguerre–Gaussian modes. We demonstrate here the recurrence relations needed to determine these polynomials. To stress the utility and strength of the method we solve first the problem of an initial Gaussian beam with two positive singularities and a negative one embedded in it. We show that the solution permits one to obtain analytical expressions. These can used to obtain mathematical expressions for meaningful quantities, such as the distance at which the positive and negative singularities merge, closing the loop of a vortex line. Furthermore, we present an example of the calculation of an specific discrete-Gauss state, which is the solution of the diffraction of a Laguerre–Gauss state showing definite angular momentum (that is, a highly charged vortex) by a thin diffractive element showing certain discrete symmetry. We show that this problem is therefore solved in a much simpler way than by using the previous procedure based on the integral Fresnel diffraction method.

  16. Predicting hardness of covalent/ionic solid solution from first-principles theory

    NASA Astrophysics Data System (ADS)

    Hu, Q. M.; Kádas, K.; Hogmark, S.; Yang, R.; Johansson, B.; Vitos, L.

    2007-09-01

    We introduce a hardness formula for the multicomponent covalent and ionic solid solutions. This expression is tested on nitride spinel materials A3N4 (A=C,Si,Ge) and applied to titanium nitrogen carbide (TiN1-xCx with 0⩽x ⩽1), off-stoichiometric transition-metal nitride (TiN1-x and VN1-x with x ⩽0.25), and B-doped semiconductors (C1-xBx, Si1-xBx, and Ge1-xBx with x ⩽0.1). In all cases, the theoretical hardness is in good agreement with experiments.

  17. Nitric oxide releasing material adsorbs more fibrinogen.

    PubMed

    Lantvit, Sarah M; Barrett, Brittany J; Reynolds, Melissa M

    2013-11-01

    One mechanism of the failure of blood-contacting devices is clotting. Nitric oxide (NO) releasing materials are seen as a viable solution to the mediation of surface clotting by preventing platelet activation; however, NO's involvement in preventing clot formation extends beyond controlling platelet function. In this study, we evaluate NO's effect on factor XII (fibrinogen) adsorption and activation, which causes the initiation of the intrinsic arm of the coagulation cascade. This is done by utilizing a model plasticized poly(vinyl) chloride (PVC), N-diazeniumdiolate system and looking at the adsorption of fibrinogen, an important clotting protein, to these surfaces. The materials have been prepared in such a way to eliminate changes in surface properties between the control (plasticized PVC) and composite (NO-releasing) materials. This allows us to isolate NO release and determine the effect on the adsorption of fibrinogen, to the material surface. Surprisingly, it was found that an NO releasing material with a surface flux of 17.4 ± 0.5 × 10(-10) mol NO cm(-2) min(-1) showed a significant increase in the amount of fibrinogen adsorbed to the material surface compared to one with a flux of 13.0 ± 1.6 × 10(-10) mol NO cm(-2) min(-1) and the control (2334 ± 496, 226 ± 99, and 103 ±31% fibrinogen adsorbed of control, respectively). This study suggests that NO's role in controlling clotting is extended beyond platelet activation. PMID:23554300

  18. Fabrication of nano Delafossite LiCo{sub 0.5}Fe{sub 0.5}O{sub 2} as the new adsorbent in efficient removal of reactive blue 5 from aqueous solutions

    SciTech Connect

    Khosravi, Iman; Yazdanbakhsh, Mohammad; Eftekhar, Melika; Haddadi, Zohreh

    2013-06-01

    Highlights: ► Fabrication of nano Delafossite LiCo{sub 0.5}Fe{sub 0.5}O{sub 2} by sol–gel method. ► Kinetic study of the adsorption properties. ► Removal of reactive blue 5 (RB5) as a reactive dye by the prepared new nanocatalyst. - Abstract: In this paper, nanoparticles of delafossite-type LiCo{sub 0.5}Fe{sub 0.5}O{sub 2} were prepared by sol–gel method in the presence of maleic acid as a chelating agent. The nanoparticles were characterized using differential thermal analysis, X-ray powder diffraction, Fourier infrared spectroscopy, transmission electron microscope, scanning electron microscopy and scanning tunneling microscopy. The nanoparticles showed the excellent adsorption properties towards reactive dye, reactive blue 5 (RB5). The adsorption studies were carried out at different pH values, various adsorbent dosages and contact time in a batch experiments. The kinetic studies indicate that the removal process obeys the second-order kinetic equation. Also, the isotherm evaluations reveal that the adsorption of RB5 by the nanoparticles follows the Freundlich model.

  19. Inverse scattering solutions by a sinc basis, multiple source, moment method--Part I: Theory.

    PubMed

    Johnson, S A; Tracy, M L

    1983-10-01

    A new method for solving the inverse scattering problem for the scalar, inhomogeneous, exact, Helmholtz wave equation is presented. No perturbation approximations are used and the method is applicable even for many cases where weak to moderate attenuation and moderate to strong refraction of incident fields occur. The ill-posed nature of the inverse scattering problem for a single monochromatic source is known. However, the use of multiple sources, the collection of redundant (i.e., overdetermined) data, and the constraining of the fields and complex refractive index to be spatially band limited constitutes a new problem. The cases we have tested by computer simulation indicate that the new problem is well posed, a unique solution, and is stable with noisy data. The method is an application of the well-known method of moments with sinc basis and delta testing functions to discretize the problem. The inverse scattering solution may be obtained by solving the resulting set of simultaneous, quadratic, multivariate equations. Several algorithms for solving these equations are given. PMID:6686901

  20. Modeling of acute cadmium toxicity in solution to barley root elongation using biotic ligand model theory.

    PubMed

    Wang, Xuedong; Wu, Mingyan; Ma, Jingxing; Chen, Xiaolin; Hua, Luo

    2016-04-01

    Protons (H(+)) as well as different major and trace elements may inhibit cadmium (Cd) uptake in aquatic organisms and thus alleviate Cd toxicity. However, little is known about such interactions in soil organisms. In this study, the independent effects of the cations calcium (Ca(2+)), magnesium (Mg(2+)), potassium (K(+)), H(+) and zinc (Zn(2+)) on Cd toxicity were investigated with 5-day long barley root elongation tests in nutrient solutions. The tested concentrations of selected cations and trace metal ions were based on the ranges that occur naturally in soil pore water. The toxicity of Cd decreased with increasing activity of Ca(2+), Mg(2+), H(+) and Zn(2+), but not K(+). Accordingly, conditional binding constants were obtained for the binding of Cd(2+), Ca(2+), Mg(2+), H(+), and Zn(2+) with the binding ligand: logKCdBL 5.19, logKCaBL 2.87, logKMgBL 2.98, logKHBL 5.13 and logKZnBL 5.42, respectively. Furthermore, it was calculated that on average 29% of the biotic ligand sites needed to be occupied by Cd to induce a 50% decrease in root elongation. Using the estimated constants, a biotic ligand model was successfully developed to predict the Cd toxicity to barley root elongation as a function of solution characteristics. The feasibility and accuracy of its application for predicting Cd toxicity in soils were discussed. PMID:27090701

  1. Theory and modeling of microstructural evolution in polycrystalline materials: Solute segregation, grain growth and phase transformations

    NASA Astrophysics Data System (ADS)

    Ma, Ning

    2005-11-01

    To accurately predict microstructure evolution and, hence, to synthesis metal and ceramic alloys with desirable properties involves many fundamental as well as practical issues. In the present study, novel theoretical and phase field approaches have been developed to address some of these issues including solute drag and segregation transition at grain boundaries and dislocations, grain growth in systems of anisotropic boundary properties, and precipitate microstructure development in polycrystalline materials. The segregation model has allowed for the prediction of a first-order segregation transition, which could be related to the sharp transition of solute concentration of grain boundary as a function of temperature. The incorporating of interfacial energy and mobility as functions of misorientation and inclination in the phase field model has allowed for the study of concurrent grain growth and texture evolution. The simulation results were analyzed using the concept of local grain boundary energy density, which simplified significantly the development of governing equations for texture controlled grain growth in Ti-6Al-4V. Quantitative phase field modeling techniques have been developed by incorporating thermodynamic and diffusivity databases. The models have been validated against DICTRA simulations in simple 1D problems and applied to simulate realistic microstructural evolutions in Ti-6Al-4V, including grain boundary a and globular a growth and sideplate development under both isothermal aging and continuous cooling conditions. The simulation predictions agree well with experimental observations.

  2. Adsorption of lead ions on composite biopolymer adsorbent

    SciTech Connect

    Seki, Hideshi; Suzuki, Akira

    1996-04-01

    A fundamental study about the application of biopolymers to the recovery of lead from dilute solution was carried out. A membranous composite biopolymer adsorbent containing two kind of biopolymers, alginic acid (AA) and humic acid (HA), was prepared. HA, which has high solubility in water, was almost completely immobilized in the adsorbent by a combination of calcium alginate gel and activated carbon powder. A general model for complexation between divalent metal ions and acidic sites on biopolymers was applied to explain the adsorption mechanism of lead on the adsorbent (HA-M). The results showed that the complexation constants and the complexation capacities of lead-AA and lead-HA systems were scarcely influenced by immobilization.

  3. SERS effect of isonicotinic acid adsorbed on a copper electrode

    NASA Astrophysics Data System (ADS)

    Noda, Lucia K.; Sala, O.

    1987-11-01

    The surface enhanced Raman spectra (SERS) of isonicotinic acid adsorbed on a copper electrode were obtained in order to verify their dependence on the type of electrolyte solution, pH and applied potential. The results are discussed considering the most characteristic bands of the species (protonated or nonprotonated) in the ring nitrogen and in the carboxylic group. In specifically adsorbed electrolytes (Cl - and mainly I -) the completely protonated species is more stabilized on the electrode surface than it is in non-specifically adsorbed anions (ClO -4), because of the formation of ion pairs with the coadsorbed halide ions. For more negative potentials, even at low pH values, the spectra are characteristic of the nonprotonated species.

  4. A unifying mode-coupling theory for transport properties of electrolyte solutions. II. Results for equal-sized ions electrolytes.

    PubMed

    Aburto, Claudio Contreras; Nägele, Gerhard

    2013-10-01

    On the basis of a versatile mode-coupling theory (MCT) method developed in Paper I [C. Contreras Aburto and G. Nägele, J. Chem. Phys. 139, 134109 (2013)], we investigate the concentration dependence of conduction-diffusion linear transport properties for a symmetric binary electrolyte solution. The ions are treated in this method as charged Brownian spheres, and the solvent-mediated ion-ion hydrodynamic interactions are accounted for also in the ion atmosphere relaxation effect. By means of a simplified solution scheme, convenient semi-analytic MCT expressions are derived for the electrophoretic mobilities, and the molar conductivity, of an electrolyte mixture with equal-sized ions. These expressions reduce to the classical Debye-Falkenhagen-Onsager-Fuoss results in the limit of very low ion concentration. The MCT expressions are numerically evaluated for a binary electrolyte, and compared to experimental data and results by another theoretical method. Our analysis encloses, in addition, the electrolyte viscosity. To analyze the dynamic influence of the hydration shell, the significance of mixed slip-stick hydrodynamic surface boundary conditions, and the effect of solvent permeability are explored. For the stick boundary condition employed in the hydrodynamic diffusivity tensors, our theoretical results for the molar conductivity and viscosity of an aqueous 1:1 electrolyte are in good overall agreement with reported experimental data for aqueous NaCl solutions, for concentrations extending even up to two molar. PMID:24116555

  5. A unifying mode-coupling theory for transport properties of electrolyte solutions. II. Results for equal-sized ions electrolytes

    NASA Astrophysics Data System (ADS)

    Aburto, Claudio Contreras; Nägele, Gerhard

    2013-10-01

    On the basis of a versatile mode-coupling theory (MCT) method developed in Paper I [C. Contreras Aburto and G. Nägele, J. Chem. Phys. 139, 134109 (2013)], we investigate the concentration dependence of conduction-diffusion linear transport properties for a symmetric binary electrolyte solution. The ions are treated in this method as charged Brownian spheres, and the solvent-mediated ion-ion hydrodynamic interactions are accounted for also in the ion atmosphere relaxation effect. By means of a simplified solution scheme, convenient semi-analytic MCT expressions are derived for the electrophoretic mobilities, and the molar conductivity, of an electrolyte mixture with equal-sized ions. These expressions reduce to the classical Debye-Falkenhagen-Onsager-Fuoss results in the limit of very low ion concentration. The MCT expressions are numerically evaluated for a binary electrolyte, and compared to experimental data and results by another theoretical method. Our analysis encloses, in addition, the electrolyte viscosity. To analyze the dynamic influence of the hydration shell, the significance of mixed slip-stick hydrodynamic surface boundary conditions, and the effect of solvent permeability are explored. For the stick boundary condition employed in the hydrodynamic diffusivity tensors, our theoretical results for the molar conductivity and viscosity of an aqueous 1:1 electrolyte are in good overall agreement with reported experimental data for aqueous NaCl solutions, for concentrations extending even up to two molar.

  6. Laser flash photolysis and integral equation theory to investigate reactions of dilute solutes with oxygen in supercritical fluids

    SciTech Connect

    Roberts, C.B.; Zhang, J.; Chateauneuf, J.E.; Brennecke, J.F.

    1995-06-21

    The absolute reactivity of triplet benzophenone ({sup 3}BP) and benzyl free radical (PhCH{sub 2}) toward molecular oxygen (O{sub 2}) in supercritical CO{sub 2} and CHF{sub 3} has been measured by laser flash photolysis (LFP). The transient reactants may be considered to be infinitely dilute solutes reacting with a gaseous cosolvent in a supercritical fluid mixture. Both reactants were found to undergo kinetically controlled reactivity with O{sub 2} and the measured bimolecular rate constants (k{sub hi}) were found to decrease with a decrease in solvent density at reduced pressures between 1.0 and 2.5. These results are consistent with solute reactivity with a `nonattractive` cosolvent. The results are compared with those previously obtained for the reaction of {sup 3}BP with an `attractive` cosolvent, 1,4-cyclohexadiene, in supercritical CO{sub 2} and CHF{sub 3}, in which enhanced {sup 3}BP reactivity was observed due to preferential cosolvent/solute solvation. Integral equation theory has also been applied to model these ternary systems, and the results indicate how the strengths of local solvation forces can influence kinetically controlled reactions in supercritical fluids. 36 refs., 8 figs., 3 tabs.

  7. A numerical solution to the local cohomology problem in U(1) chiral gauge theories

    NASA Astrophysics Data System (ADS)

    Kadoh, Daisuke; Kikukawa, Yoshio

    2005-01-01

    We consider a numerical method to solve the local cohomology problem related to the gauge anomaly cancellation in U(1) chiral gauge theories. In the cohomological analysis of the chiral anomaly, it is required to carry out the differentiation and the integration of the anomaly with respect to the continuous parameter for the interpolation of the admissible gauge fields. In our numerical approach, the differentiation is evaluated explicitly through the rational approximation of the overlap Dirac operator with Zolotarev optimization. The integration is performed with a Gaussian Quadrature formula, which turns out to show rather good convergence. The Poincaré lemma is reformulated for the finite lattice and is implemented numerically. We compute the current associated with the cohomologically trivial part of the chiral anomaly in two-dimensions and check its locality properties.

  8. Solution of the one-dimensional consolidation theory equation with a pseudospectral method

    USGS Publications Warehouse

    Sepulveda, N.

    1991-01-01

    The one-dimensional consolidation theory equation is solved for an aquifer system using a pseudospectral method. The spatial derivatives are computed using Fast Fourier Transforms and the time derivative is solved using a fourth-order Runge-Kutta scheme. The computer model calculates compaction based on the void ratio changes accumulated during the simulated periods of time. Compactions and expansions resulting from groundwater withdrawals and recharges are simulated for two observation wells in Santa Clara Valley and two in San Joaquin Valley, California. Field data previously published are used to obtain mean values for the soil grain density and the compression index and to generate depth-dependent profiles for hydraulic conductivity and initial void ratio. The water-level plots for the wells studied were digitized and used to obtain the time dependent profiles of effective stress.

  9. Acoustic wave propagation in the solar atmosphere 1. Rediscussion of the linearized theory including nonstationary solutions

    NASA Technical Reports Server (NTRS)

    Wang, Zhengzhi; Ulrich, Roger K.; Coroniti, Ferdinand V.

    1995-01-01

    The normal dispersion analysis for linear adiabatic wave propagation in stratified atmospheres adopts a real frequency and solves for the complex vertical wavenumber. We show that an exponentially stratified atmosphere does not have any spatially bounded normal modes for real frequencies. The usual treatment involves a representation where the imaginary part of the vertical wavenumber yields a rho(sup -1/2) dependence of the velocity amplitude which diverges as the absolute value of z approaches infinity. This solution includes a cutoff frequency below which acoustic modes cannot propagate. The standard dispersion analysis is a local representation of the wave behavior in both space and time but which is assumed to represent the motion throughout - infinity is less than t is less than infinity and 0 is less than infinity. However, any solution which has a purely sinusoidal time dependence extends through this full domain and is divergent due to the rho(sup -1/2) dependence. We show that a proper description is in terms of a near field of a boundary piston which is driven arbitrarily as a function of space and time. The atmosphere which responds to this piston is a semi-infinite layer which has an initially constant sound speed but which has the usual gravitational stratification. In a restricted domain of space and time above this boundary, the wavelike behavior of the medium may be described by frequencies and vertical wavenumbers which are both complex. When both parameters are allowed to have imaginary components, a new range of solutions is found for which there is virtually no cutoff frequency. We show that vertical energy propagation can take place through the solar atmosphere as a result of oscillations below the nominal cutoff frequency. Previously, the largest amplitude oscillations which generally have low frequencies were dropped from the calculation of energy flux becuase their frequencies are below the cutoff frequency. This new family of near

  10. Enzymatic catalysis and transfers in solution. I. Theory and computations, a unified view

    NASA Astrophysics Data System (ADS)

    Marcus, R. A.

    2006-11-01

    The transfer of hydride, proton, or H atom between substrate and cofactor in enzymes has been extensively studied for many systems, both experimentally and computationally. A simple equation for the reaction rate, an analog of an equation obtained earlier for electron transfer rates, is obtained, but now containing an approximate analytic expression for the bond rupture-bond forming feature of these H transfers. A "symmetrization," of the potential energy surfaces is again introduced [R. A. Marcus, J. Chem. Phys. 43, 679 (1965); J. Phys. Chem. 72, 891 (1968)], together with Gaussian fluctuations of the remaining coordinates of the enzyme and solution needed for reaching the transition state. Combining the two expressions for the changes in the difference of the two bond lengths of the substrate-cofactor subsystem and in the fluctuation coordinates of the protein leading to the transition state, an expression is obtained for the free energy barrier. To this end a two-dimensional reaction space (m,n) is used that contains the relative coordinates of the H in the reactants, the heavy atoms to which it is bonded, and the protein/solution reorganization coordinate, all leading to the transition state. The resulting expression may serve to characterize in terms of specific parameters (two "reorganization" terms, thermodynamics, and work terms), experimental and computational data for different enzymes, and different cofactor-substrate systems. A related characterization was used for electron transfers. To isolate these factors from nuclear tunneling, when the H-tunneling effect is large, use of deuterium and tritium transfers is of course helpful, although tunneling has frequently and understandably dominated the discussions. A functional form is suggested for the dependence of the deuterium kinetic isotope effect (KIE) on ΔG ° and a different form for the C13 KIE. Pressure effects on deuterium and C13 KIEs are also discussed. Although formulated for a one

  11. [DSC and FTIR study of adsorbed lysozyme on hydrophobic surface].

    PubMed

    Lei, Zu-meng; Geng, Xin-peng; Dai, Li; Geng, Xin-du

    2008-09-01

    During a process of hen egg white lysozyme adsorption and folding on a moderately hydrophobic surface (PEG-600), the effects of salt((NH4)2SO4) concentrations, surface coverage and denaturant (guanidine hydrochloride, GuHCl) concentrations on thermal stability and the changes in the molecular conformation of adsorbed native and denatured lysozyme without aqueous solution were studied with a combination of differential scanning calorimetry (DSC) with FTIR spectroscopy. The results showed that temperature due to endothermic peaks was reduced and the disturbance increased at higher temperature with the increase in salt concentration and surface coverage of adsorbed protein. beta-Sheet and beta-Turn stucture increased while alpha-Helix structure decreased after the adsorption. The peaks corresponding to both C-C stretching frequency in 1400-1425 cm(-1) and amide I band frequency in 1650-1670 cm(-1) of adsorbed denatured lysozyme can be detected in FTIR spectra while that due to amide I band frequency of adsorbed native lysozyme almost can't be observed. Adsorption resulted in structural loss of adsorbed native lysozyme, whose performance was less stable. PMID:19093560

  12. Interfacial wave theory of dendrite growth - Global mode solution and quantum condition

    NASA Technical Reports Server (NTRS)

    Xu, Jian-Jun

    1990-01-01

    The signal feedback process at the edge of the dendrite tip is investigated, and the global instability mechanism of the system is derived. A mechanism is developed to describe a discrete set of unstable global modes for the system. Called WEASR, the method considers the wave emission at the turning point and signal reflections between the turning point and the front edge of the tip. It is shown that the method can obtain the asymptotic solutions for the unstable global modes and the quantum condition for the corresponding eigenvalues. A turning point called the pattern formation condition is shown to be crucial in the formation of dendritic structure and the choice of the final tip velocity. The wave emission process is outlined, and the importance of a signal feedback process at the edge of the dendrite tip is demonstrated. Parameters such as stability and surface tension can be analyzed in terms of their effects on WEASR modes.

  13. Lattice evidence for the family of decoupling solutions of Landau gauge Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Sternbeck, André; Müller-Preussker, Michael

    2013-10-01

    We show that the low-momentum behavior of the lattice Landau-gauge gluon and ghost propagators is sensitive to the lowest non-trivial eigenvalue (λ1) of the Faddeev-Popov operator. If the gauge fixing favors Gribov copies with small λ1 the ghost dressing function rises more rapidly towards zero momentum than on copies with large λ1. This effect is seen for momenta below 1 GeV, and interestingly also for the gluon propagator at momenta below 0.2 GeV: For large λ1 the gluon propagator levels out to a lower value at zero momentum than for small λ1. For momenta above 1 GeV no dependence on Gribov copies is seen. Although our data is only for a single lattice size and spacing, a comparison to the corresponding (decoupling) solutions from the DSE/FRGE study of Fischer, Maas and Pawlowski (2009) [22] yields already a good qualitative agreement.

  14. Thermodynamic mixing properties of the UO2-HfO2 solid solution: Density functional theory and Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Yuan, Ke; Ewing, Rodney C.; Becker, Udo

    2015-03-01

    HfO2 is a neutron absorber and has been mechanically mixed with UO2 in nuclear fuel in order to control the core power distribution. During nuclear fission, the temperature at the center of the fuel pellet can reach above 1300 K, where hafnium may substitute uranium and form the binary solid solution of UO2-HfO2. UO2 adopts the cubic fluorite structure, but HfO2 can occur in monoclinic, tetragonal, and cubic structures. The distribution of Hf and U ions in the UO2-HfO2 binary and its atomic structure influence the thermal conductivity and melting point of the fuel. However, experimental data on the UO2-HfO2 binary are limited. Therefore, the enthalpies of mixing of the UO2-HfO2 binary with three different structures were calculated in this study using density functional theory and subsequent Monte Carlo simulations. The free energy of mixing was obtained from thermodynamic integration of the enthalpy of mixing over temperature. From the ΔG of mixing, a phase diagram of the binary was obtained. The calculated UO2-HfO2 binary forms extensive solid solution across the entire compositional range, but there are a variety of possible exsolution phenomena associated with the different HfO2 polymorphs. As the structure of the HfO2 end member adopts lower symmetry and becomes less similar to cubic UO2, the miscibility gap of the phase diagram expands, accompanied by an increase in cell volume by 7-10% as the structure transforms from cubic to monoclinic. Close to the UO2 end member, which is relevant to the nuclear fuel, the isometric uranium-rich solid solutions exsolve as the fuel cools, and there is a tendency to form the monoclinic hafnium-rich phase in the matrix of the isometric, uranium-rich solid solution phase.

  15. Technetium recovery from high alkaline solution

    DOEpatents

    Nash, Charles A.

    2016-07-12

    Disclosed are methods for recovering technetium from a highly alkaline solution. The highly alkaline solution can be a liquid waste solution from a nuclear waste processing system. Methods can include combining the solution with a reductant capable of reducing technetium at the high pH of the solution and adding to or forming in the solution an adsorbent capable of adsorbing the precipitated technetium at the high pH of the solution.

  16. Tensor decomposition techniques in the solution of vibrational coupled cluster response theory eigenvalue equations

    NASA Astrophysics Data System (ADS)

    Godtliebsen, Ian H.; Hansen, Mads Bøttger; Christiansen, Ove

    2015-01-01

    We show how the eigenvalue equations of vibrational coupled cluster response theory can be solved using a subspace projection method with Davidson update, where basis vectors are stacked tensors decomposed into canonical (CP, Candecomp/Parafac) form. In each update step, new vectors are first orthogonalized to old vectors, followed by a tensor decomposition to a prescribed threshold TCP. The algorithm can provide excitation energies and eigenvectors of similar accuracy as a full vector approach and with only a very modest increase in the number of vectors required for convergence. The algorithm is illustrated with sample calculations for formaldehyde, 1,2,5-thiadiazole, and water. Analysis of the formaldehyde and thiadiazole calculations illustrate a number of interesting features of the algorithm. For example, the tensor decomposition threshold is optimally put to rather loose values, such as TCP = 10-2. With such thresholds for the tensor decompositions, the original eigenvalue equations can still be solved accurately. It is thus possible to directly calculate vibrational wave functions in tensor decomposed format.

  17. Understanding Regeneration of Arsenate-Loaded Ferric Hydroxide-Based Adsorbents

    PubMed Central

    Chaudhary, Binod Kumar; Farrell, James

    2015-01-01

    Abstract Adsorbents comprising ferric hydroxide loaded on a variety of support materials are commonly used to remove arsenic from potable water. Although several studies have investigated the effects of support properties on arsenic adsorption, there have been no investigations of their effects on adsorbent regeneration. Furthermore, the effect of regenerant solution composition and the kinetics of regeneration have not been investigated. This research investigated the effects of adsorbent and regenerant solution properties on the kinetics and efficiency of regeneration of arsenate-loaded ferric hydroxide-based adsorbents. Solutions containing only 0.10–5.0 M NaOH or 0.10–1.0 M NaCl, as well as solutions containing both compounds, were used as regenerants. On all media, >99% of arsenate was adsorbed through complexation with ferric hydroxide. Arsenate recovery was controlled by both equilibrium and kinetic limitations. Adsorbents containing support material with weak base anion-exchange functionality or no anion-exchange functionality could be regenerated with NaOH solutions alone. Regeneration of media containing strong base anion (SBA)-exchange functionality was greatly enhanced by addition of 0.10 M NaCl to the NaOH regenerant solutions. Adsorbed silica had a significant effect on NaOH regeneration of media containing type I SBA-exchange functionality, but on other media, adsorbed silica had little impact on regeneration. On all media, 5–25% of arsenate was resistant to desorption in 1.0 M NaOH solutions. However, the use of 2.5–5.0 M NaOH solutions significantly reduced the desorption-resistant fraction. PMID:25873779

  18. Adsorbate-metal bond effect on empirical determination of surface plasmon penetration depth.

    PubMed

    Kegel, Laurel L; Menegazzo, Nicola; Booksh, Karl S

    2013-05-21

    The penetration depth of surface plasmons is commonly determined empirically from the observed response for adsorbate loading on gold surface plasmon resonance (SPR) substrates. However, changes in the SPR spectrum may originate from both changes in the effective refractive index near the metal surface and changes in the metal permittivity following covalent binding of the adsorbate layer. Herein, the significance of incorporating an additional adsorbate-metal bonding effect in the calculation is demonstrated in theory and in practice. The bonding effect is determined from the nonzero intercept of a SPR shift versus adsorbate thickness calibration and incorporated into the calculation of penetration depth at various excitation wavelengths. Determinations of plasmon penetration depth with and without the bonding response for alkanethiolate-gold are compared and are shown to be significantly different for a thiol monolayer adsorbate system. Additionally, plasmon penetration depth evaluated with bonding effect compensation shows greater consistency over different adsorbate thicknesses and better agreement with theory derived from Maxwell's equation, particularly for adsorbate thicknesses that are much smaller (<5%) than the plasmon penetration depth. The method is also extended to a more practically applicable polyelectrolyte multilayer adsorbate system. PMID:23566015

  19. Multiscale approach to CO2 hydrate formation in aqueous solution: phase field theory and molecular dynamics. Nucleation and growth.

    PubMed

    Tegze, György; Pusztai, Tamás; Tóth, Gyula; Gránásy, László; Svandal, Atle; Buanes, Trygve; Kuznetsova, Tatyana; Kvamme, Bjorn

    2006-06-21

    A phase field theory with model parameters evaluated from atomistic simulations/experiments is applied to predict the nucleation and growth rates of solid CO(2) hydrate in aqueous solutions under conditions typical to underwater natural gas hydrate reservoirs. It is shown that under practical conditions a homogeneous nucleation of the hydrate phase can be ruled out. The growth rate of CO(2) hydrate dendrites has been determined from phase field simulations as a function of composition while using a physical interface thickness (0.85+/-0.07 nm) evaluated from molecular dynamics simulations. The growth rate extrapolated to realistic supersaturations is about three orders of magnitude larger than the respective experimental observation. A possible origin of the discrepancy is discussed. It is suggested that a kinetic barrier reflecting the difficulties in building the complex crystal structure is the most probable source of the deviations. PMID:16821944

  20. A Theory of the von Weimarn Rules Governing the Average Size of Crystals Precipitated from a Supersaturated Solution

    NASA Technical Reports Server (NTRS)

    Barlow, Douglas A.; Baird, James K.; Su, Ching-Hua

    2003-01-01

    More than 75 years ago, von Weimarn summarized his observations of the dependence of the average crystal size on the initial relative concentration supersaturation prevailing in a solution from which crystals were growing. Since then, his empirically derived rules have become part of the lore of crystal growth. The first of these rules asserts that the average crystal size measured at the end of a crystallization increases as the initial value of the relative supersaturation decreases. The second rule states that for a given crystallization time, the average crystal size passes through a maximum as a function of the initial relative supersaturation. Using a theory of nucleation and growth due to Buyevich and Mansurov, we calculate the average crystal size as a function of the initial relative supersaturation. We confirm the von Weimarn rules for the case where the nucleation rate is proportional to the third power or higher of the relative supersaturation.

  1. Complexation of trace metals by adsorbed natural organic matter

    USGS Publications Warehouse

    Davis, J.A.

    1984-01-01

    The adsorption behavior and solution speciation of Cu(II) and Cd(II) were studied in model systems containing colloidal alumina particles and dissolved natural organic matter. At equilibrium a significant fraction of the alumina surface was covered by adsorbed organic matter. Cu(II) was partitioned primarily between the surface-bound organic matter and dissolved Cu-organic complexes in the aqueous phase. Complexation of Cu2+ with the functional groups of adsorbed organic matter was stronger than complexation with uncovered alumina surface hydroxyls. It is shown that the complexation of Cu(II) by adsorbed organic matter can be described by an apparent stability constant approximately equal to the value found for solution phase equilibria. In contrast, Cd(II) adsorption was not significantly affected by the presence of organic matter at the surface, due to weak complex formation with the organic ligands. The results demonstrate that general models of trace element partitioning in natural waters must consider the presence of adsorbed organic matter. ?? 1984.

  2. Quarter-BPS AdS 5 solutions in M-theory with a T 2 bundle over a Riemann surface

    NASA Astrophysics Data System (ADS)

    Bah, Ibrahima

    2013-08-01

    We study and classify quarter-BPS AdS 5 systems in M-theory, whose internal six-dimensional geometry is a T 2 bundle over a Riemann surface and two interval directions. The general system presented, provides a unified description of all known AdS 5 solutions in M-theory. These systems are governed by two functions, one that corresponds to the conformal factor of the Riemann surface and another that describes the T 2 fibration. We find a special set of solutions that can be organized into two classes. In the first one, solutions are specified by the conformal factor of the Riemann surface which satisfies a warped generalization of the SU(∞) Toda equation. The system in the second class requires the Riemann surface to be S 2, H 2 or T 2. Class one contains the M-theory AdS 5 solutions of Lin, Lunin and Maldacena; the solutions of Maldacena and Núñez; the solutions of Gauntlett, Martelli, Sparks and Waldram; and the eleven-dimensional uplift of the Y p, q metrics. The second includes the recently found solutions of Beem, Bobev, Wecht and the author. Within each class there are new solutions that will be studied in a companion paper.

  3. Method And Apparatus For Regenerating Nox Adsorbers

    DOEpatents

    Driscoll, J. Joshua; Endicott, Dennis L.; Faulkner, Stephen A.; Verkiel, Maarten

    2006-03-28

    Methods and apparatuses for regenerating a NOx adsorber coupled with an exhaust of an engine. An actuator drives a throttle valve to a first position when regeneration of the NOx adsorber is desired. The first position is a position that causes the regeneration of the NOx adsorber. An actuator drives the throttle valve to a second position while regeneration of the NOx adsorber is still desired. The second position being a position that is more open than the first position and operable to regenerate a NOx adsorber.

  4. Unified force-level theory of multiscale transient localization and emergent elasticity in polymer solutions and melts

    NASA Astrophysics Data System (ADS)

    Dell, Zachary E.; Schweizer, Kenneth S.

    A unified, microscopic, theoretical understanding of polymer dynamics in concentrated liquids from segmental to macromolecular scales remains an open problem. We have formulated a statistical mechanical theory for this problem that explicitly accounts for intra- and inter-molecular forces at the Kuhn segment level. The theory is self-consistently closed at the level of a matrix of dynamical second moments of a tagged chain. Two distinct regimes of isotropic transient localization are predicted. In semidilute solutions, weak localization is predicted on a mesoscopic length scale between segment and chain scales which is a power law function of the invariant packing length. This is consistent with the breakdown of Rouse dynamics and the emergence of entanglements. The chain structural correlations in the dynamically arrested state are also computed. In dense melts, strong localization is predicted on a scale much smaller than the segment size which is weakly dependent on chain connectivity and signals the onset of glassy dynamics. Predictions of the dynamic plateau shear modulus are consistent with the known features of emergent rubbery and glassy elasticity. Generalizations to treat the effects of chemical crosslinking and physical bond formation in polymer gels are possible.

  5. Comments on the symmetry of AdS6 solutions in string/M-theory and Killing spinor equations

    NASA Astrophysics Data System (ADS)

    Kim, Hyojoong; Kim, Nakwoo

    2016-09-01

    It was recently pointed out in [1] that AdS6 solutions in IIB theory enjoy an extended symmetry structure and the consistent truncation to D = 4 internal space leads to a nonlinear sigma model with target SL (3 , R) / SO (2 , 1). We continue to study the purely bosonic D = 4 effective action, and elucidate how the addition of scalar potential term still allows Killing spinor equations in the absence of gauge fields. In particular, the potential turns out to be a single diagonal component of the coset representative. Furthermore, we perform a general analysis of the integrability conditions of Killing spinor equations and establish that the effective action can be in fact generalized to arbitrary sizes and signatures, e.g. with target SL (n , R) / SO (p , n - p) and the scalar potential expressible by a single diagonal component of the coset representative. We also comment on a similar construction and its generalizations of effective D = 5 purely bosonic non-linear sigma model action related to AdS6 in M-theory.

  6. Youth Empowerment Solutions for Peaceful Communities: combining theory and practice in a community-level violence prevention curriculum.

    PubMed

    Zimmerman, Marc A; Stewart, Sarah E; Morrel-Samuels, Susan; Franzen, Susan; Reischl, Thomas M

    2011-05-01

    This article describes the development and evaluation of an after-school curriculum designed to prepare adolescents to prevent violence through community change. This curriculum, part of the Youth Empowerment Solutions for Peaceful Communities (YES) program, is guided by empowerment and ecological theories within a positive youth development context. YES is designed to enhance the capacity of adolescents and adults to work together to plan and implement community change projects. The youth curriculum is organized around six themed units: (a) Youth as Leaders, (b) Learning about Our Community, (c) Improving Our Community, (d) Building Intergenerational Partnerships, (e) Planning for Change, and (f) Action and Reflection. The curriculum was developed through an iterative process. Initially, program staff members documented their activities with youth. These outlines were formalized as curriculum sessions. Each session was reviewed by the program and research staff and revised based on underlying theory and practical application. The curriculum process evaluation includes staff and youth feedback. This theoretically based, field-tested curriculum is designed to be easily adapted and implemented in a diverse range of communities. PMID:21059871

  7. Adsorbents and columns in analytical high-performance liquid chromatography: a perspective with regard to development and understanding.

    PubMed

    Unger, Klaus K; Liapis, Athanasios I

    2012-06-01

    A brief historical survey is presented on the evaluation of silica adsorbents in analytical HPLC. The theory of analytical HPLC is mostly still being based on the height equivalent to a theoretical plate concept and the van Deemter equation that was derived from gas phase adsorption involving a linear adsorption isotherm and fast mass transfer kinetics. One can obviously wonder whether the use of the van Deemter equation is relevant and valid for the evaluation of the performance of HPLC systems, where most often the liquid solutes involve charged molecules in electrolytes and in very many cases the adsorbates are macromolecules having diffusion coefficients of small magnitude. Instead of the van Deemter equation, a multi-scale modelling approach that involves microscopic and macroscopic dynamic non-linear mass-transfer-rate models should be employed. Furthermore, advanced experimental methods for the characterisation of porous media and the distribution of the density of immobilised active sites (e.g., ligands) on surfaces as well as microscopic pore-network modelling and molecular dynamics modelling and simulation methods could be used for the design of novel adsorbents whose porous structures and immobilised active sites would provide effective mass transport and adsorption rates for realising efficient separations as well as high dynamic capacities when larger throughputs are required. PMID:22555863

  8. An innovative zinc oxide-coated zeolite adsorbent for removal of humic acid.

    PubMed

    Wang, Lingling; Han, Changseok; Nadagouda, Mallikarjuna N; Dionysiou, Dionysios D

    2016-08-01

    Zinc oxide (ZnO)-coated zeolite adsorbents were developed by both nitric acid modification and Zn(NO3)2·6H2O functionalization of zeolite 4A. The developed adsorbents were used for the removal of humic acid (HA) from aqueous solutions. The synthesized materials were characterized by porosimetry analysis, scanning electron microscopy, X-Ray diffraction analysis, and high resolution transmission electron microscopy. The maximum adsorption capacity of the adsorbents at 21±1°C was about 60mgCg(-1). The results showed that the positive charge density of ZnO-coated zeolite adsorbents was proportional to the amount of ZnO coated on zeolite and thus, ZnO-coated zeolite adsorbents exhibited a greater affinity for negatively charged ions. Furthermore, the adsorption capacity of ZnO-coated zeolite adsorbents increased markedly after acid modification. Adsorption experiments demonstrated ZnO-coated zeolite adsorbents possessed high adsorption capacity to remove HA from aqueous solutions mainly due to strong electrostatic interactions between negative functional groups of HA and the positive charges of ZnO-coated zeolite adsorbents. PMID:27135170

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

    PubMed Central

    Muthukumar, M.

    2012-01-01

    Polyelectrolyte chains are well known to be strongly correlated even in extremely dilute solutions in the absence of additional strong electrolytes. Such correlations result in severe difficulties in interpreting light scattering measurements in the determination of the molecular weight, radius of gyration, and the second virial coefficient of charged macromolecules at lower ionic strengths from added strong electrolytes. By accounting for charge-regularization of the polyelectrolyte by the counterions, we present a theory of the apparent molecular weight, second virial coefficient, and the intermolecular structure factor in dilute polyelectrolyte solutions in terms of concentrations of the polymer and the added strong electrolyte. The counterion adsorption of the polyelectrolyte chains to differing levels at different concentrations of the strong electrolyte can lead to even an order of magnitude discrepancy in the molecular weight inferred from light scattering measurements. Based on counterion-mediated charge regularization, the second virial coefficient of the polyelectrolyte and the interchain structure factor are derived self-consistently. The effect of the interchain correlations, dominating at lower salt concentrations, on the inference of the radius of gyration and on molecular weight is derived. Conditions for the onset of nonmonotonic scattering wave vector dependence of scattered intensity upon lowering the electrolyte concentration and interpretation of the apparent radius of gyration are derived in terms of the counterion adsorption mechanism. PMID:22830728

  10. Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.

    PubMed

    Lyubimova, Olga; Stoyanov, Stanislav R; Gusarov, Sergey; Kovalenko, Andriy

    2015-06-30

    The X-ray crystal structure-based models of Iα cellulose nanocrystals (CNC), both pristine and containing surface sulfate groups with negative charge 0-0.34 e/nm(2) produced by sulfuric acid hydrolysis of softwood pulp, feature a highly polarized "crystal-like" charge distribution. We perform sampling using molecular dynamics (MD) of the structural relaxation of neutral pristine and negatively charged sulfated CNC of various lengths in explicit water solvent and then employ the statistical mechanical 3D-RISM-KH molecular theory of solvation to evaluate the solvation structure and thermodynamics of the relaxed CNC in ambient aqueous NaCl solution at a concentration of 0.0-0.25 mol/kg. The MD sampling induces a right-hand twist in CNC and rearranges its initially ordered structure with a macrodipole of high-density charges at the opposite faces into small local spots of alternating charge at each face. This surface charge rearrangement observed for both neutral and charged CNC significantly affects the distribution of ions around CNC in aqueous electrolyte solution. The solvation free energy (SFE) of charged sulfated CNC has a minimum at a particular electrolyte concentration depending on the surface charge density, whereas the SFE of neutral CNC increases linearly with NaCl concentration. The SFE contribution from Na(+) counterions exhibits behavior similar to the NaCl concentration dependence of the whole SFE. An analysis of the 3D maps of Na(+) density distributions shows that these model CNC particles exhibit the behavior of charged nanocolloids in aqueous electrolyte solution: an increase in electrolyte concentration shrinks the electric interfacial layer and weakens the effective repulsion between charged CNC particles. The 3D-RISM-KH method readily treats solvent and electrolyte of a given nature and concentration to predict effective interactions between CNC particles in electrolyte solution. We provide CNC structural models and a modeling procedure for

  11. Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions

    NASA Astrophysics Data System (ADS)

    Suzuoka, Daiki; Takahashi, Hideaki; Morita, Akihiro

    2014-04-01

    We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distribution functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.

  12. Heavy metals and adsorbents effects on activated sludge microorganisms.

    PubMed

    Ong, S A; Lim, P E; Seng, C E

    2004-01-01

    The sorption of Cu(II) and Cd(II) from synthetic solution by powdered activated carbon (PAC), biomass, rice husk (RH) and activated rice husk (ARH) were investigate under batch conditions. After activated by concentrated nitric acid for 15 hours at 60-65 degrees C, the adsorption capacity for RH was increased. The adsorbents arranged in the increasing order of adsorption capacities to the Langmuir Q degree parameter were biomass > PAC > ARH > RH. The addition of adsorbents in base mix solution had increased the specific oxygen uptake rate (SOUR) activated sludge microorganisms with and without the presence of metals. The increased of SOUR were due to the ability of PAC and RH in reducing the inhibitory effect of metals on microorganisms and provide a reaction site between activated sludge microorganisms and substrates. PMID:15141467

  13. Allantoin as a solid phase adsorbent for removing endotoxins.

    PubMed

    Vagenende, Vincent; Ching, Tim-Jang; Chua, Rui-Jing; Gagnon, Pete

    2013-10-01

    In this study we present a simple and robust method for removing endotoxins from protein solutions by using crystals of the small-molecule compound 2,5-dioxo-4-imidazolidinyl urea (allantoin) as a solid phase adsorbent. Allantoin crystalline powder is added to a protein solution at supersaturated concentrations, endotoxins bind and undissolved allantoin crystals with bound endotoxins are removed by filtration or centrifugation. This method removes an average of 99.98% endotoxin for 20 test proteins. The average protein recovery is ∼80%. Endotoxin binding is largely independent of pH, conductivity, reducing agent and various organic solvents. This is consistent with a hydrogen-bond based binding mechanism. Allantoin does not affect protein activity and stability, and the use of allantoin as a solid phase adsorbent provides better endotoxin removal than anion exchange, polymixin affinity and biological affinity methods for endotoxin clearance. PMID:24001944

  14. 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.

  15. Poly(ethylene oxide) Mushrooms Adsorbed at Silica-Ionic Liquid Interfaces Reduce Friction.

    PubMed

    Sweeney, James; Webber, Grant B; Atkin, Rob

    2016-03-01

    The adsorbed layer conformation and lubricity of 35, 100, and 300 kDa PEO adsorbed to ionic liquid (IL)-silica interfaces from 0.01 wt % solutions have been investigated using colloid probe atomic force microscopy. The ILs used were propylammonium nitrate (PAN) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), which are protic and aprotic ILs, respectively. Normal force curves reveal steric interactions consistent with adsorbed polymer layers which are best fit using the mushroom model. Friction measurements show that the adsorbed polymer layer markedly reduces friction compared to surfaces sliding in the pure ILs and that lubricity increases with polymer length. When polymer is adsorbed to the sliding surfaces, friction is controlled by the creation and disruption of intermolecular interactions between entangled chains and the dragging of polymer chains through the interpenetration region. These experiments show that added polymer can reduce friction while maintaining the useful properties of ILs as lubricants. PMID:26844589

  16. Preparation of ferric-activated sludge-based adsorbent from biological sludge for tetracycline removal.

    PubMed

    Yang, Xin; Xu, Guoren; Yu, Huarong; Zhang, Zhao

    2016-07-01

    Ferric activation was novelly used to produce sludge-based adsorbent (SBA) from biological sludge through pyrolysis, and the adsorbents were applied to remove tetracycline from aqueous solution. The pyrolysis temperature and mass ratio (activator/dried sludge) greatly influenced the surface area and pore characteristics of SBA. Ferric activation could promote the porous structure development of adsorbents, and the optimum preparation conditions were pyrolysis temperature 750°C and mass ratio (activator/dried sludge) 0.5. In batch experiments, ferric-activated SBA showed a higher adsorption capacity for tetracycline than non-activated SBA, because the enhanced mesoporous structure favored the diffusion of tetracycline into the pores, the iron oxides and oxygen-containing functional groups in the adsorbents captured tetracycline by surface complexation. The results indicate that ferric activation is an effective approach for preparing adsorbents from biological sludge to remove tetracycline, providing a potential option for waste resource recovery. PMID:27038265

  17. Solid-state conversion of fly ash to effective adsorbents for Cu removal from wastewater.

    PubMed

    Wang, Shaobin; Li, Lin; Zhu, Z H

    2007-01-10

    Solid-state conversion of fly ash to an amorphous aluminosilicate adsorbent (geopolymer) has been investigated under different conditions and the synthesised material has been tested for Cu2+ removal from aqueous solution. It has been found that higher reaction temperature and Na:FA ratio will make the adsorbents achieving higher removal efficiency. The adsorbent loading and Cu2+ initial concentration will also affect the removal efficiency while the adsorption capacity exhibits similarly at 30-40 degrees C. The adsorption capacity of the synthesised adsorbent shows much higher value than fly ash and natural zeolite. The capacity is 0.1, 3.5 and 92 mg/g, for fly ash, natural zeolite, and FA derived adsorbent, respectively. The kinetic studies indicate that the adsorption can be fitted by the second-order kinetic model. Langmuir and Freundlich isotherms also can fit to the adsorption isotherm. PMID:16839666

  18. Preparation and characterization of a novel adsorbent from Moringa oleifera leaf

    NASA Astrophysics Data System (ADS)

    Bello, Olugbenga Solomon; Adegoke, Kayode Adesina; Akinyunni, Opeyemi Omowumi

    2015-10-01

    A new and novel adsorbent was obtained by impregnation of Moringa oleifera leaf in H2SO4 and NaOH, respectively. Prepared adsorbents were characterized using elemental analysis, FT-IR, SEM, TGA and EDX analyses, respectively. The effects of operational parameters, such as pH, moisture content, ash content, porosity and iodine number on these adsorbents were investigated and compared with those of commercial activated carbon (CAC). EDX results of acid activated M. oleifera leaf have the highest percentage of carbon by weight (69.40 %) and (76.11 %) by atom, respectively. Proximate analysis showed that the fixed carbon content of acid activated M. oleifera leaf (69.14 ± 0.01) was the highest of all adsorbents studied. Conclusively, the present investigation shows that acid activated M. oleifera leaf is a good alternative adsorbent that could be used in lieu of CAC for recovery of dyes and heavy metal from aqueous solutions and other separation techniques.

  19. Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories

    SciTech Connect

    Khare, Avinash; Christov, Ivan C.; Saxena, Avadh

    2014-08-01

    We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks with equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.

  20. Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories

    DOE PAGESBeta

    Khare, Avinash; Christov, Ivan C.; Saxena, Avadh

    2014-08-01

    We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks withmore » equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.« less

  1. Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamics

    NASA Astrophysics Data System (ADS)

    Roy, Susmita; Yashonath, Subramanian; Bagchi, Biman

    2015-03-01

    A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion diffusion, (ii) intermediate scattering function of the constituent ions, and (iii) ion solvation dynamics in electrolyte solution. Brownian dynamics with implicit water molecules and molecular dynamics method with explicit water are used to check the theoretical predictions. The time dependence of ionic self-diffusion coefficient and the corresponding intermediate scattering function evaluated from our MCT approach show quantitative agreement with early experimental and present Brownian dynamic simulation results. With increasing concentration, the dispersion of electrolyte friction is found to occur at increasingly higher frequency, due to the faster relaxation of the ion atmosphere. The wave number dependence of intermediate scattering function, F(k, t), exhibits markedly different relaxation dynamics at different length scales. At small wave numbers, we find the emergence of a step-like relaxation, indicating the presence of both fast and slow time scales in the system. Such behavior allows an intriguing analogy with temperature dependent relaxation dynamics of supercooled liquids. We find that solvation dynamics of a tagged ion exhibits a power law decay at long times—the decay can also be fitted to a stretched exponential form. The emergence of the power law in solvation dynamics has been tested by carrying out long Brownian dynamics simulations with varying ionic concentrations. The solvation time correlation and ion-ion intermediate scattering function indeed exhibit highly interesting, non-trivial dynamical behavior at intermediate to longer times that require further experimental and theoretical studies.

  2. A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains

    NASA Astrophysics Data System (ADS)

    Wang, Z.; Rudraraju, S.; Garikipati, K.

    2016-09-01

    We present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting the key insight that the variational setting is the only appropriate one for the theory of distributions, we arrive at universally applicable weak forms for defects in nonlinear elasticity. Remarkably, the standard, Galerkin finite element method yields numerical solutions for the elastic fields of defects that, when parameterized suitably, match very well with classical, linearized elasticity solutions. The true potential of our approach, however, lies in its easy extension to generate solutions to elastic fields of defects in the regime of nonlinear elasticity, and even more notably for Toupin's theory of gradient elasticity at finite strains (Toupin Arch. Ration. Mech. Anal., 11 (1962) 385). In computing these solutions we adopt recent numerical work on an isogeometric analytic framework that enabled the first three-dimensional solutions to general boundary value problems of Toupin's theory (Rudraraju et al. Comput. Methods Appl. Mech. Eng., 278 (2014) 705). We first present exhaustive solutions to point defects, edge and screw dislocations, and a study on the energetics of interacting dislocations. Then, to demonstrate the generality and potential of our treatment, we apply it to other complex dislocation configurations, including loops and low-angle grain boundaries.

  3. Time-convolutionless mode-coupling theory near the glass transition-A recursion formula and its asymptotic solutions

    NASA Astrophysics Data System (ADS)

    Tokuyama, Michio

    2015-07-01

    The time-convolutionless mode-coupling theory (TMCT) equation for the intermediate scattering function fα(q , t) derived recently by the present author is analyzed mathematically and numerically, where α = c stands for a collective case and α = s for a self case. All the mathematical formulations discussed by Götze for the MCT equation are then shown to be directly applicable to the TMCT equation. Firstly, it is shown that similarly to MCT, there exists an ergodic to non-ergodic transition at a critical point, above which the long-time solution fα(q , t = ∞) , that is, the so-called Debye-Waller factor fα(q) , reduces to a non-zero value. The critical point is then shown to be definitely different from that of MCT. Secondly, it is also shown that there is a two-step relaxation process in a β stage near the critical point, which is described by the same two different power-law decays as those obtained in MCT. In order to discuss the asymptotic solutions, the TMCT equation is then transformed into a recursion formula for a cumulant function Kα(q , t) (= - ln [fα(q , t) ]) . By employing the same simplified model as that proposed by MCT, the simplified asymptotic recursion formula is then numerically solved for different temperatures under the initial conditions obtained from the simulations. Thus, it is discussed how the TMCT equation can describe the simulation results within the simplified model.

  4. The density and refractive index of adsorbing protein layers.

    PubMed

    Vörös, Janos

    2004-07-01

    The structure of the adsorbing layers of native and denatured proteins (fibrinogen, gamma-immunoglobulin, albumin, and lysozyme) was studied on hydrophilic TiO(2) and hydrophobic Teflon-AF surfaces using the quartz crystal microbalance with dissipation and optical waveguide lightmode spectroscopy techniques. The density and the refractive index of the adsorbing protein layers could be determined from the complementary information provided by the two in situ instruments. The observed density and refractive index changes during the protein-adsorption process indicated the presence of conformational changes (e.g., partial unfolding) in general, especially upon contact with the hydrophobic surface. The structure of the formed layers was found to depend on the size of the proteins and on the experimental conditions. On the TiO(2) surface smaller proteins formed a denser layer than larger ones and the layer of unfolded proteins was less dense than that adsorbed from the native conformation. The hydrophobic surface induced denaturation and resulted in the formation of thin compact protein films of albumin and lysozyme. A linear correlation was found between the quartz crystal microbalance measured dissipation factor and the total water content of the layer, suggesting the existence of a dissipative process that is related to the solvent molecules present inside the adsorbed protein layer. Our measurements indicated that water and solvent molecules not only influence the 3D structure of proteins in solution but also play a crucial role in their adsorption onto surfaces. PMID:15240488

  5. A novel fiber-based adsorbent technology

    SciTech Connect

    Reynolds, T.A.

    1997-10-01

    In this Phase I Small Business Innovation Research program, Chemica Technologies, Inc. is developing an economical, robust, fiber-based adsorbent technology for removal of heavy metals from contaminated water. The key innovation is the development of regenerable adsorbent fibers and adsorbent fiber cloths that have high capacity and selectivity for heavy metals and are chemically robust. The process has the potential for widespread use at DOE facilities, mining operations, and the chemical process industry.

  6. Uptake of uranium from seawater by amidoxime-based polymeric adsorbent marine testing

    SciTech Connect

    Tsouris, C.; Kim, J.; Oyola, Y.; Mayes, R.; Hexel, C.; Sostre Gonzalez, F.; Janke, C.; Dai, S.; Gill, G.; Kuo, L.J.; Wood, J.; Choe, K.Y.; Pourmand, A.; D'Alessandro, E.; Buesseler, K.; Pike, S.

    2013-07-01

    Amidoxime-based polymer adsorbents in the form of functionalized fibers were prepared at the Oak Ridge National Laboratory (ORNL) and screened in laboratory experiments, in terms of uranium uptake capacity, using spiked uranium solution and seawater samples. Batch laboratory experiments conducted with 5-gallon seawater tanks provided equilibrium information. Based on results from 5-gallon experiments, the best adsorbent was selected for field-testing of uranium adsorption from seawater. Flow-through column tests have been performed at different marine sites to investigate the uranium uptake rate and equilibrium capacity under diverse biogeochemistry. The maximum amount of uranium uptake from seawater tests at Sequim, WA, was 3.3 mg U/g adsorbent after eight weeks of contact of the adsorbent with seawater. This amount was three times higher than the maximum adsorption capacity achieved in this study by a leading adsorbent developed by the Japan Atomic Energy Agency (JAEA), which was 1.1 mg U/g adsorbent at equilibrium. The initial uranium uptake rate of the ORNL adsorbent was 2.6 times higher than that of the JAEA adsorbent under similar conditions. A mathematical model derived from the mass balance of uranium was employed to describe the data. (authors)

  7. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

    DOE PAGESBeta

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

  8. Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study.

    PubMed

    Salerno, K Michael; Frischknecht, Amalie L; Stevens, Mark J

    2016-07-01

    Negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP-NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depth and location of the minimum in the interaction depend strongly on the NPs' charge. For certain parameters, the depth of the attractive well can reach 8-10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP-NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging. PMID:27057763

  9. Microwave assisted thermal treatment of defective coffee beans press cake for the production of adsorbents.

    PubMed

    Franca, Adriana S; Oliveira, Leandro S; Nunes, Anne A; Alves, Cibele C O

    2010-02-01

    Defective coffee press cake, a residue from coffee oil biodiesel production, was evaluated as an adsorbent for removal of basic dyes (methylene blue--MB) from aqueous solutions. The adsorbent was prepared by microwave treatment, providing a significant reduction in processing time coupled to an increase in adsorption capacity in comparison to conventional carbonization in a muffle furnace. Batch adsorption tests were performed at 25 degrees C and the effects of particle size, contact time, adsorbent dosage and initial solution pH were investigated. Adsorption kinetics was better described by a second-order model. The experimental adsorption equilibrium data were fitted to Langmuir, Freundlich and Tempkin adsorption models, with Langmuir providing the best fit. The results presented in this study show that microwave activation presents great potential as an alternative method in the production of adsorbents. PMID:19767204

  10. Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

    NASA Astrophysics Data System (ADS)

    Jin, Hao; Elfimov, Ilya; Militzer, Matthias

    2014-03-01

    Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the Σ5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.

  11. On the stability of soliton and hairy black hole solutions of 𝔰𝔲(N) Einstein-Yang-Mills theory with a negative cosmological constant

    NASA Astrophysics Data System (ADS)

    Baxter, J. Erik; Winstanley, Elizabeth

    2016-02-01

    We investigate the stability of spherically symmetric, purely magnetic, soliton and black hole solutions of four-dimensional 𝔰𝔲(N) Einstein-Yang-Mills theory with a negative cosmological constant Λ. These solutions are described by N - 1 magnetic gauge field functions ωj. We consider linear, spherically symmetric, perturbations of these solutions. The perturbations decouple into two sectors, known as the sphaleronic and gravitational sectors. For any N, there are no instabilities in the sphaleronic sector if all the magnetic gauge field functions ωj have no zeros and satisfy a set of N - 1 inequalities. In the gravitational sector, we prove that there are solutions which have no instabilities in a neighbourhood of stable embedded 𝔰𝔲(2) solutions, provided the magnitude of the cosmological constant |" separators=" Λ | is sufficiently large.

  12. Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems

    SciTech Connect

    Veeraraghavan, Srikant; Mazziotti, David A.

    2014-03-28

    We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502–R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C{sub 2}, CN, Cr {sub 2}, and NO {sub 2}.

  13. Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

    PubMed

    Veeraraghavan, Srikant; Mazziotti, David A

    2014-03-28

    We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2. PMID:24697423

  14. The uranium from seawater program at PNNL: Overview of marine testing, adsorbent characterization, adsorbent durability, adsorbent toxicity, and deployment studies

    DOE PAGESBeta

    Gill, Gary A.; Kuo, Li -Jung; Janke, Christopher James; Park, Jiyeon; Jeters, Robert T.; Bonheyo, George T.; Pan, Horng -Bin; Wai, Chien; Khangaonkar, Tarang P.; Bianucci, Laura; et al

    2016-02-07

    The Pacific Northwest National Laboratory's (PNNL) Marine Science Laboratory (MSL) located along the coast of Washington State is evaluating the performance of uranium adsorption materials being developed for seawater extraction under realistic marine conditions with natural seawater. Two types of exposure systems were employed in this program: flow-through columns for testing of fixed beds of individual fibers and pellets and a recirculating water flume for testing of braided adsorbent material. Testing consists of measurements of the adsorption of uranium and other elements from seawater as a function of time, typically 42 to 56 day exposures, to determine the adsorbent capacitymore » and adsorption rate (kinetics). Analysis of uranium and other trace elements collected by the adsorbents was conducted following strong acid digestion of the adsorbent with 50% aqua regia using either Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) or Inductively Coupled Plasma Mass Spectrometer (ICP-MS). The ORNL 38H adsorbent had a 56 day adsorption capacity of 3.30 ± 0.68 g U/ kg adsorbent (normalized to a salinity of 35 psu), a saturation adsorption capacity of 4.89 ± 0.83 g U/kg of adsorbent material (normalized to a salinity of 35 psu) and a half-saturation time of 28 10 days. The AF1 adsorbent material had a 56 day adsorption capacity of 3.9 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu), a saturation capacity of 5.4 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu) and a half saturation time of 23 2 days. The ORNL amidoxime-based adsorbent materials are not specific for uranium, but also adsorb other elements from seawater. The major doubly charged cations in seawater (Ca and Mg) account for a majority of the cations adsorbed (61% by mass and 74% by molar percent). For the ORNL AF1 adsorbent material, U is the 4th most abundant element adsorbed by mass and 7th most abundant by molar percentage. Marine testing

  15. The Uranium from Seawater Program at PNNL: Overview of marine testing, adsorbent characterization, adsorbent durability, adsorbent toxicity, and deployment studies

    SciTech Connect

    Gill, Gary; Kuo, Li-Jung; Janke, Christopher James; Park, Jiyeon; Jeters, Robert T; Bonheyo, George; Pan, Horng-Bin; Wai, Chien; Khangaonkar, Tarang P; Bianucci, Laura; Wood, Jordana; Warner, Marvin G; Peterson, Sonja; Abrecht, David; Mayes, Richard T; Tsouris, Costas; Oyola, Yatsandra; Strivens, Jonathan E.; Schlafer, Nicholas; Addleman, Shane R; Chouyyok, Wilaiwan; Das, Sadananda; Kim, Jungseung; Buesseler, Dr. Ken; Breier, Crystalline; D'Alessandro, Dr. Evan

    2016-01-01

    The Pacific Northwest National Laboratory s (PNNL) Marine Science Laboratory (MSL) located along the coast of Washington State is evaluating the performance of uranium adsorption materials being developed for seawater extraction under realistic marine conditions with natural seawater. Two types of exposure systems were employed in this program: flow-through columns for testing of fixed beds of individual fibers and pellets and a recirculating water flume for testing of braided adsorbent material. Testing consists of measurements of the adsorption of uranium and other elements from seawater as a function of time, typically 42 to 56 day exposures, to determine the adsorbent capacity and adsorption rate (kinetics). Analysis of uranium and other trace elements collected by the adsorbents was conducted following strong acid digestion of the adsorbent with 50% aqua regia using either Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) or Inductively Coupled Plasma Mass Spectrometer (ICP-MS). The ORNL 38H adsorbent had a 56 day adsorption capacity of 3.30 0.68 g U/ kg adsorbent (normalized to a salinity of 35 psu), a saturation adsorption capacity of 4.89 0.83 g U/kg of adsorbent material (normalized to a salinity of 35 psu) and a half-saturation time of 28 10 days. The AF1 adsorbent material had a 56 day adsorption capacity of 3.9 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu), a saturation capacity of 5.4 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu) and a half saturation time of 23 2 days. The ORNL amidoxime-based adsorbent materials are not specific for uranium, but also adsorb other elements from seawater. The major doubly charged cations in seawater (Ca and Mg) account for a majority of the cations adsorbed (61% by mass and 74% by molar percent). For the ORNL AF1 adsorbent material, U is the 4th most abundant element adsorbed by mass and 7th most abundant by molar percentage. Marine testing at Woods Hole

  16. Effect of adsorbent addition on floc formation and clarification.

    PubMed

    Younker, Jessica M; Walsh, Margaret E

    2016-07-01

    Adding adsorbent into the coagulation process is an emerging treatment solution for targeting hard-to-remove dissolved organic compounds from both drinking water and industrial wastewater. The impact of adding powdered activated carbon (PAC) or organoclay (OC) adsorbents with ferric chloride (FeCl3) coagulant was investigated in terms of potential changes to the coagulated flocs formed with respect to size, structure, and breakage and regrowth properties. The ability of dissolved air flotation (DAF) and sedimentation (SED) clarification processes to remove hybrid adsorbent-coagulant flocs was also evaluated through clarified water quality analysis of samples collected in bench-scale jar test experiments. The jar tests were conducted using both a synthetic fresh water and oily wastewater test water spiked with dissolved aromatic compounds phenol and naphthalene. Results of the study demonstrated that addition of adsorbent reduced the median coagulated floc size by up to 50% but did not affect floc strength or regrowth potential after application of high shear. Experimental results in fresh water demonstrated that sedimentation was more effective than DAF for clarification of both FeCl3-PAC and FeCl3-OC floc aggregates. However, experimental tests performed on the synthetic oily wastewater showed that coagulant-adsorbent floc aggregates were effectively removed with both DAF and sedimentation treatment, with lower residual turbidity achieved in clarified water samples than with coagulation treatment alone. Addition of OC or PAC into the coagulation process resulted in removals of over half, or nearly all of the dissolved aromatics, respectively. PMID:27064206

  17. Complete braided adsorbent for marine testing to demonstrate 3g-U/kg-adsorbent

    SciTech Connect

    Janke, Chris; Yatsandra, Oyola; Mayes, Richard; none,; Gill, Gary; Li-Jung, Kuo; Wood, Jordana; Sadananda, Das

    2014-04-30

    ORNL has manufactured four braided adsorbents that successfully demonstrated uranium adsorption capacities ranging from 3.0-3.6 g-U/kg-adsorbent in marine testing at PNNL. Four new braided and leno woven fabric adsorbents have also been prepared by ORNL and are currently undergoing marine testing at PNNL.

  18. Sequential study on reactive blue 29 dye removal from aqueous solution by peroxy acid and single wall carbon nanotubes: experiment and theory

    PubMed Central

    2013-01-01

    The majority of anthraquinone dye released to the environment come from antrapogenic sources. Several techniques are available for dyes' removal. In this study removal of reactive blue 29 (RB29) by an advanced oxidation process sequenced with single wall carbon nanotubes was investigated. Advanced oxidation process was optimized over a period of 60 minutes by changing the ratio of acetic acid to hydrogen peroxide, the compounds which form peroxy acid. Reduction of 20.2% -56.4% of reactive blue 29 was observed when the ratio of hydrogen peroxide/acetic acid/dye changed from 344/344/1 to 344/344/0.08 at different times (60, 120 and 180 min). The optimum ratio of acetic acid/hydrogen peroxide/dye was found to be 344/344/0.16 over 60 min. The resultant then was introduced for further removal by single wall carbon nanotubes(SWCNTs) as adsorbent. The adsorption of reactive blue 29 onto SWCNTs was also investigated. Langmuir, Freundlich and BET isotherms were determined and the results revealed that the adsorption of RB29 onto SWCNTs was well explained by BET model and changed to Freundlich isotherm when SWCNTs was used after the application of peroxy acid. Kinetic study showed that the equilibrium time for adsorption of RB 29 on to SWCNT is 4 h. Experiments were carried out to investigate adsorption kinetics, adsorbent capacity and the effect of solution pH on the removal of reactive blue29. The pseudo-second order kinetic equation could best describe the sorption kinetics. The most efficient pH for color removal (amongst pH=3, 5 and 8) was pH= 5. Further studies are needed to identify the peroxy acid degradation intermediates and to investigate their effects on SWCNTs. PMID:23369540

  19. Candidate Source of Flux Noise in SQUIDs: Adsorbed Oxygen Molecules.

    PubMed

    Wang, Hui; Shi, Chuntai; Hu, Jun; Han, Sungho; Yu, Clare C; Wu, R Q

    2015-08-14

    A major obstacle to using superconducting quantum interference devices (SQUIDs) as qubits is flux noise. We propose that the heretofore mysterious spins producing flux noise could be O_{2} molecules adsorbed on the surface. Using density functional theory calculations, we find that an O_{2} molecule adsorbed on an α-alumina surface has a magnetic moment of ~1.8 μ_{B}. The spin is oriented perpendicular to the axis of the O-O bond, the barrier to spin rotations is about 10 mK. Monte Carlo simulations of ferromagnetically coupled, anisotropic XY spins on a square lattice find 1/f magnetization noise, consistent with flux noise in Al SQUIDs. PMID:26317742

  20. Photoinduced surface dynamics of CO adsorbed on a platinum electrode.

    PubMed

    Noguchi, Hidenori; Okada, Tsubasa; Uosaki, Kohei

    2006-08-10

    The surface dynamics of adsorbed CO molecules formed by dissociative adsorption of HCHO at a polycrystalline Pt electrode/electrolyte solution interface was studied by picosecond time-resolved sum-frequency generation (TR-SFG) spectroscopy. A SFG peak at 2050-2060 cm(-1) was observed at the Pt electrode in HClO(4) solution containing HCHO at 0-300 mV (vs Ag/AgCl), indicating the formation of adsorbed CO at an atop site of the Pt surface as a result of dissociative adsorption of HCHO. The peak position varied with potential by approximately 33 cm(-1)/V, as previously found in an infrared reflection absorption spectroscopy (IRAS) study. Irradiation of an intense picosecond visible pulse (25 ps, 532 nm) caused an instant intensity decrease and broadening of the CO peak accompanied by the emergence of a new broad peak at approximately 1980 cm(-1) within the time resolution of the system. These results suggest a decrease and increase in the populations of CO adsorbed on atop and bridge sites, respectively, upon visible pump pulse irradiation. PMID:16884215

  1. Comparison of groundwater transit velocity estimates from flux theory and water table recession based approaches for solute transport.

    PubMed

    Rasiah, Velu; Armour, John David

    2013-02-15

    Reliable information in transit time (TT) derived from transit velocity (TV) for rain or irrigation water to mix with groundwater (GW) and the subsequent discharge to surface water bodies (SWB) is essential to address the issues associated with the transport of nutrients, particularly nitrate, from GW to SWB. The objectives of this study are to (i) compare the TV estimates obtained using flux theory-based (FT) approach with the water table rise/recession (WT) rate approach and (ii) explore the impact of the differences on solute transport from GW to SWB. The results from a study conducted during two rainy seasons in the northeast humid tropics of Queensland, Australia, showed the TV varied in space and over time and the variations depended on the estimation procedures. The lateral TV computed using the WT approach ranged from 1.00 × 10(-3) to 2.82 × 10(-1) m/d with a mean of 6.18 × 10(-2) m/d compared with 2.90 × 10(-4) to 5.15 × 10(-2) m/d for FT with a mean of 2.63 × 10(-2) m/d. The vertical TV ranged from 2.00 × 10(-3) to 6.02 × 10(-1) m/d with a mean of 1.28 × 10(-1) m/d for the WT compared with 6.76 × 10(-3)-1.78 m/d for the FT with a mean of 2.73 × 10(-1) m/d. These differences are attributed to the role played by different flow pathways. The bypass flow pathway played a role only in WT but not in FT. Approximately 86-95% of the variability in lateral solute transport was accounted for by the lateral TV and the total recession between two consecutive major rainfall events. A comparison of TT from FT and WT approaches indicated the laterally transported nitrate from the GW to the nearby creek was relatively 'new', implying the opportunity for accumulation and to undergo biochemical reactions in GW was low. The results indicated the WT approach produced more reliable TT estimates than FT in the presence of bypass flow pathways. PMID:23287381

  2. Molecular sieve adsorbents and membranes for applications in the production of renewable fuels and chemicals

    NASA Astrophysics Data System (ADS)

    Ranjan, Rajiv

    Metal organic frameworks (MOF), a new class of porous materials, have emerged as promising candidate for gas storage, separation membrane and chemical sensors. We used secondary growth method to grow microporous metal organic framework (MMOF) films on porous alumina supports. Examination of the film using SEM and XRD showed that the crystals were well inter-grown and preferentially oriented. Gas permeation study showed that membranes were defect free and moderate selectivity was achieved for H2/N2 gas pairs. The next project had to do with ethanol production from lignocellulosic biomass as an alternate energy source. However, toxic inhibitors produced from the hydrolysis of biomass decrease ethanol yield during the fermentation process. We demonstrated the use of zeolites for the pretreatment of hydrolyzate in order to remove inhibitors like 5-Hydroxymethylfurfuraldehyde (HMF) and furfural from aqueous solution. Zeolites exhibit preferential adsorption of the inhibitors and in effect improve the ethanol yield during fermentation. Ideal Adsorbed Solution Theory (IAST) was also used to predict adsorption isotherms for HMF-furfural mixtures using single component adsorption data. We also studied production of HMF, a potential substitute as a building block for plastic and chemical production, from renewable biomass resources. Catalytic dehydration of fructose for HMF production faces problems like low conversion and yield. Dimethyl sulfoxide (DMSO) can be used as the solvent as well as the catalyst resulting in high HMF yield. We studied a reaction-separation system for this dehydration reaction where the product (HMF) could be recovered by selective adsorption on solid adsorbents from the reaction mixture.

  3. Predictions of polarized multilayer theory of solute distribution confirmed from a study of the equilibrium distribution in frog muscle of twenty-one nonelectrolytes including five cryoprotectants.

    PubMed

    Ling, G N; Niu, Z; Ochsenfeld, M

    1993-01-01

    We determined the equilibrium distribution of twenty-one nonmetabolized nonelectrolytes in frog muscle cells. In all cases, plots of the equilibrium intracellular concentrations of a solute in the cell water against the external concentrations of the solute yielded straight lines in agreement with the prediction of such a rectilinear plot by the polarized multilayer (PM) theory. The slopes of these straight lines yield the equilibrium distribution coefficients or q-value of that solute. It was shown that, again in agreement with the PM theory, the q-values of fourteen nonelectrolytes vary with the molecular volumes of the nonelectrolytes, obeying the "size rule", i.e., the larger the solute, the lower its q-value. The q-values of the remaining seven nonelectrolytes also decrease with their molecular volumes but on a separate curve. These q-value vs. molecular volume plots (q-v plots) show strong resemblance to similar q-v plots of solutes in dialysis sacs containing proteins and polymers assuming the fully-extended conformation (extrovert models) but no, or only weak, resemblance to q-v plots of solutions containing native globular proteins (introvert models). These findings also support the PM theory, according to which some protein(s) pervasively present in cells are in the fully-extended conformation; and that these fully extended cell protein(s) polarize(s) in multilayers all or virtually all cell water. The relationship between the q-values of the nonelectrolytes and the solutes' respective molecular volume are described by two sets of theoretical curves, calculated from an equation introduced in the preceding paper. Both curves were computed on the basis of the same exclusion intensity (Uvp = 126 cal/mole). This factor measures the extra water-to-water interaction of the polarized water which acts to keep solute out of the cell water in degree according to the size of the solute. The two curves are computed on the basis of two different values of U(s), which

  4. Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes.

    PubMed

    Ritter, James A; Pan, Huanhua; Balbuena, Perla B

    2010-09-01

    Classical density functional theory (DFT) was used to predict the adsorption of nine different binary gas mixtures in a heterogeneous BPL activated carbon with a known pore size distribution (PSD) and in single, homogeneous, slit-shaped carbon pores of different sizes. By comparing the heterogeneous results with those obtained from the ideal adsorbed solution theory and with those obtained in the homogeneous carbon, it was determined that adsorption nonideality and adsorption azeotropes are caused by the coupled effects of differences in the molecular size of the components in a gas mixture and only slight differences in the pore sizes of a heterogeneous adsorbent. For many binary gas mixtures, selectivity was found to be a strong function of pore size. As the width of a homogeneous pore increases slightly, the selectivity for two different sized adsorbates may change from being greater than unity to less than unity. This change in selectivity can be accompanied by the formation of an adsorption azeotrope when this same binary mixture is adsorbed in a heterogeneous adsorbent with a PSD, like in BPL activated carbon. These results also showed that the selectivity exhibited by a heterogeneous adsorbent can be dominated by a small number of pores that are very selective toward one of the components in the gas mixture, leading to adsorption azeotrope formation in extreme cases. PMID:20712330

  5. Natural Iraqi palygorskite clay as low cost adsorbent for the treatment of dye containing industrial wastewater.

    PubMed

    Nassir Taha, Dakhil; Sadi Samaka, Isra'a

    2012-01-01

    In this study, natural Iraqi low- cost locally available clay (palygorskite) was studied for its potential use as an adsorbent for removal Congo red from aqueous solutions. Batch type experiments were conducted to study the effect of contact time, initial pH of the dye solution, initial dye concentration, adsorbent dosage, and particle size of adsorbent on adsorption capacity of Congo red. The adsorption occurred very fast initially and attains equilibrium within 60 min. When the effect of pH of solution dye on the yield adsorption has been carried in a range of 2-10, the adsorption obtained was nearly the same with very slightly effect of pH and it was reported that above 49.07 mg/g of Cong red by palygorskite clay occurred in the pH range 2 to 10. It was observed that the removal of Congo red increase with increasing initial dye concentration and adsorbent dose, but, adsorption capacity decrease with increasing adsorbent dose. The adsorption capacity increase with decreasing particle size of adsorbent. The equilibrium adsorption data were interpreted using Langmuir and Freundlich isotherm models. The obtained results revealed that the equilibrium data closely followed both models, but the Langmuir isotherm fitted the data better. The maximum adsorption capacity was found to be 99 mg/g at ambient temperature. Results indicate that Iraqi palygorskite clay could be employed as a low cost alternative to commercial activated carbon in wastewater treatment for the removal of colour and dyes. PMID:23196874

  6. Tunable surface charge of ZnS : Cu nano-adsorbent induced the selective preconcentration of cationic dyes from wastewater

    NASA Astrophysics Data System (ADS)

    Wang, Yongjing; Chen, Dagui; Wang, Yandi; Huang, Feng; Hu, Qichang; Lin, Zhang

    2012-05-01

    A novel environmentally friendly nano-adsorbent is developed by doping Cu+ cations into the lattice of ZnS microspheres. The adsorbent shows selective adsorbability for cationic dyes in low concentrations in wastewater. The adsorbed dye could be successfully eluted with alcohol, resulting in a 1000 fold enrichment of the dye solution.A novel environmentally friendly nano-adsorbent is developed by doping Cu+ cations into the lattice of ZnS microspheres. The adsorbent shows selective adsorbability for cationic dyes in low concentrations in wastewater. The adsorbed dye could be successfully eluted with alcohol, resulting in a 1000 fold enrichment of the dye solution. Electronic supplementary information (ESI) available: Synthesis, structural details of ZnS : Cu, adsorption isotherm of RhB on ZnS : Cu, control experiments for the adsorption measurements, pH effect on the adsorbability, and preliminary assessment of the adsorption efficiency for real industrial wastewater. See DOI: 10.1039/c2nr30689a

  7. Heat capacity of xenon adsorbed on nanobundle grooves

    NASA Astrophysics Data System (ADS)

    Chishko, K. A.; Sokolova, E. S.

    2016-02-01

    A model of a one-dimensional nonideal gas in an external transverse force field is used to interpret the experimentally observed thermodynamic properties of xenon deposited in grooves on the surface of carbon nanobundles. A nonideal gas model with pairwise interactions is not entirely adequate for describing dense adsorbates (at low temperatures), but makes it easy to account for the exchange of particles between the 1D adsorbate and the 3D atmosphere, which is an important factor at intermediate (on the order of 35 K for xenon) and, especially, high (˜100 K) temperatures. In this paper, we examine a 1D real gas taking only the one-dimensional Lennard-Jones interaction into account, but under exact equilibrium with respect to the number of particles between the 1D adsorbate and the 3D atmosphere of the measurement cell. The low-temperature branch of the specific heat is fitted independently by an elastic chain model so as to obtain the best agreement between theory and experiment over the widest possible region, beginning at zero temperature. The gas approximation sets in after temperatures for which the phonon specific heat of the chain essentially transforms to a one-dimensional equipartition law. Here the basic parameters of both models can be chosen so that the heat capacity C(T) of the chain transforms essentially continuously into the corresponding curve for the gas approximation. Thus, it can be expected that an adequate interpretation of the real temperature dependences of the specific heat of low-dimensionality atomic adsorbates can be obtained through a reasonable combination of the phonon and gas approximations. The main parameters of the gas approximation (such as the desorption energy) obtained by fitting the theory to experiments on the specific heat of xenon correlate well with published data.

  8. A unifying mode-coupling theory for transport properties of electrolyte solutions. I. General scheme and limiting laws

    NASA Astrophysics Data System (ADS)

    Contreras Aburto, Claudio; Nägele, Gerhard

    2013-10-01

    We develop a general method for calculating conduction-diffusion transport properties of strong electrolyte mixtures, including specific conductivities, steady-state electrophoretic mobilities, and self-diffusion coefficients. The ions are described as charged Brownian spheres, and the solvent-mediated hydrodynamic interactions (HIs) are also accounted for in the non-instantaneous ion atmosphere relaxation effect. A linear response expression relating long-time partial mobilities to associated dynamic structure factors is employed in our derivation of a general mode coupling theory (MCT) method for the conduction-diffusion properties. A simplified solution scheme for the MCT method is discussed. Analytic results are obtained for transport coefficients of pointlike ions which, for very low ion concentrations, reduce to the Deby-Falkenhagen-Onsager-Fuoss limiting law expressions. As an application, an unusual non-monotonic concentration dependence of the polyion electrophoretic mobility in a mixture of two binary electrolytes is discussed. In addition, leading-order extensions of the limiting law results are derived with HIs included. The present method complements a related MCT method by the authors for the electrolyte viscosity and shear relaxation function [C. Contreras-Aburto and G. Nägele, J. Phys.: Condens. Matter 24, 464108 (2012)], so that a unifying scheme for conduction-diffusion and viscoelastic properties is obtained. We present here the general framework of the method, illustrating its versatility for conditions where fully analytic results are obtainable. Numerical results for conduction-diffusion properties and the viscosity of concentrated electrolytes are presented in Paper II [C. Contreras Aburto and G. Nägele, J. Chem. Phys. 139, 134110 (2013)].

  9. A unifying mode-coupling theory for transport properties of electrolyte solutions. I. General scheme and limiting laws.

    PubMed

    Contreras Aburto, Claudio; Nägele, Gerhard

    2013-10-01

    We develop a general method for calculating conduction-diffusion transport properties of strong electrolyte mixtures, including specific conductivities, steady-state electrophoretic mobilities, and self-diffusion coefficients. The ions are described as charged Brownian spheres, and the solvent-mediated hydrodynamic interactions (HIs) are also accounted for in the non-instantaneous ion atmosphere relaxation effect. A linear response expression relating long-time partial mobilities to associated dynamic structure factors is employed in our derivation of a general mode coupling theory (MCT) method for the conduction-diffusion properties. A simplified solution scheme for the MCT method is discussed. Analytic results are obtained for transport coefficients of pointlike ions which, for very low ion concentrations, reduce to the Deby-Falkenhagen-Onsager-Fuoss limiting law expressions. As an application, an unusual non-monotonic concentration dependence of the polyion electrophoretic mobility in a mixture of two binary electrolytes is discussed. In addition, leading-order extensions of the limiting law results are derived with HIs included. The present method complements a related MCT method by the authors for the electrolyte viscosity and shear relaxation function [C. Contreras-Aburto and G. Nägele, J. Phys.: Condens. Matter 24, 464108 (2012)], so that a unifying scheme for conduction-diffusion and viscoelastic properties is obtained. We present here the general framework of the method, illustrating its versatility for conditions where fully analytic results are obtainable. Numerical results for conduction-diffusion properties and the viscosity of concentrated electrolytes are presented in Paper II [C. Contreras Aburto and G. Nägele, J. Chem. Phys. 139, 134110 (2013)]. PMID:24116554

  10. Endotoxin removal using a synthetic adsorbent of crystalline calcium silicate hydrate.

    PubMed

    Zhang, John P; Wang, Qun; Smith, Timothy R; Hurst, William E; Sulpizio, Thomas

    2005-01-01

    A synthetic adsorbent of crystalline calcium silicate hydrate, the product LRA by Advanced Minerals Corp., has been studied for endotoxin removal from aqueous solutions. This adsorbent removes endotoxin effectively, and the removal is greatly enhanced by the presence of an electrolyte such as NaCl, Tris-HCl, or Na2HPO4. It has an endotoxin removal capacity as high as 6 million endotoxin units (EU) per gram. Its endotoxin removal kinetics is fast, and for instance, over 99.9% endotoxin in a 5000 EU/mL solution was removed by mixing for 2 min at an adsorbent usage of 10 g/L. Using the chromatographic column method to treat a 5000 EU/mL solution, an endotoxin log-reduction factor of 6.2 was achieved with a single pass. This adsorbent also demonstrated significantly better performance when compared to many commonly used endotoxin removal agents, such as ActiClean Etox Endotoxin Removal Resin, Affi-Prep Polymyxin Support, Detroxi-Gel Endotoxin Removing Gel, Q Sepharose Fast Flow Media, and Sigma Endotoxin Removal Solution. Furthermore, it demonstrated a high selective removal of endotoxin from a solution of lambda DNA. This adsorbent provides opportunities for developing disposable, scaleable, and cost-effective methods for endotoxin reduction in many biotechnological and pharmaceutical processes. PMID:16080705

  11. Fluorescence dynamics of microsphere-adsorbed sunscreens

    NASA Astrophysics Data System (ADS)

    Krishnan, R.

    2005-03-01

    Sunscreens are generally oily substances which are prepared in organic solvents, emulsions or dispersions with micro- or nanoparticles. These molecules adsorb to and integrate into skin cells. In order to understand the photophysical properties of the sunscreen, we compare steady-state and time-resolved fluorescence in organic solvent of varying dielectric constant ɛ and adsorbed to polystyrene microspheres and dispersed in water. Steady-state fluorescence is highest and average fluorescence lifetime longest in toluene, the solvent of lowest ɛ. However, there is no uniform dependence on ɛ. Sunscreens PABA and padimate-O show complex emission spectra. Microsphere-adsorbed sunscreens exhibit highly non-exponential decay, illustrative of multiple environments of the adsorbed molecule. The heterogeneous fluorescence dynamics likely characterizes sunscreen adsorbed to cells.

  12. Nanovalved Adsorbents for CH4 Storage.

    PubMed

    Song, Zhuonan; Nambo, Apolo; Tate, Kirby L; Bao, Ainan; Zhu, Minqi; Jasinski, Jacek B; Zhou, Shaojun J; Meyer, Howard S; Carreon, Moises A; Li, Shiguang; Yu, Miao

    2016-05-11

    A novel concept of utilizing nanoporous coatings as effective nanovalves on microporous adsorbents was developed for high capacity natural gas storage at low storage pressure. The work reported here for the first time presents the concept of nanovalved adsorbents capable of sealing high pressure CH4 inside the adsorbents and storing it at low pressure. Traditional natural gas storage tanks are thick and heavy, which makes them expensive to manufacture and highly energy-consuming to carry around. Our design uses unique adsorbent pellets with nanoscale pores surrounded by a coating that functions as a valve to help manage the pressure of the gas and facilitate more efficient storage and transportation. We expect this new concept will result in a lighter, more affordable product with increased storage capacity. The nanovalved adsorbent concept demonstrated here can be potentially extended for the storage of other important gas molecules targeted for diverse relevant functional applications. PMID:27124722

  13. NOx adsorber and method of regenerating same

    SciTech Connect

    Endicott, Dennis L.; Verkiel, Maarten; Driscoll, James J.

    2007-01-30

    New technologies, such as NOx adsorber catalytic converters, are being used to meet increasingly stringent regulations on undesirable emissions, including NOx emissions. NOx adsorbers must be periodically regenerated, which requires an increased fuel consumption. The present disclosure includes a method of regenerating a NOx adsorber within a NOx adsorber catalytic converter. At least one sensor positioned downstream from the NOx adsorber senses, in the downstream exhaust, at least one of NOx, nitrous oxide and ammonia concentrations a plurality of times during a regeneration phase. The sensor is in communication with an electronic control module that includes a regeneration monitoring algorithm operable to end the regeneration phase when a time rate of change of the at least one of NOx, nitrous oxide and ammonia concentrations is after an expected plateau region begins.

  14. Reconstruction of adsorption potential in Polanyi-based models and application to various adsorbents.

    PubMed

    Pan, Bingjun; Zhang, Huichun

    2014-06-17

    The equilibrium Polanyi adsorption potential was reconstructed as ε = -RT ln(Ca(or H)/δ) to correlate the characteristic energy (E) of Polanyi-based models (qe = f[ε/E]) with the properties or structures of absorbates, where qe is the equilibriumn adsorption capacity, Ca(or H) is the converted concentration from the equilibrium aqueous concentration at the same activity and corresponds to the adsorption from the gas or n-hexadecane (HD) phase by the water-wet adsorbent, and "δ" is an arbitrary divisor to converge the model fitting. Subsequently, the modified Dubinin-Astakhov model based on the reconstructed ε was applied to aqueous adsorption on activated carbon, black carbon, multiwalled carbon nanotubes, and polymeric resin. The fitting results yielded intrinsic characteristic energies Ea, derived from aqueous-to-gas phase conversion, or EH, derived from aqueous-to-HD phase conversion, which reflect the contributions of the overall or specific adsorbate-adsorbent interactions to the adsorption. Effects of the adsorbate and adsorbent properties on Ea or EH then emerge that are unrevealed by the original characteristic energy (Eo), i.e., adsorbates with tendency to form stronger interactions with an adsorbent have larger Ea and EH. Additionally, comparison of Ea and EH allows quantitative analysis of the contributions of nonspecific interactions, that is, a significant relationship was established between the nonspecific interactions and Abraham's descriptors for the adsorption of all 32 solutes on the four different adsorbents: (Ea - EH) = 24.7 × V + 9.7 × S - 19.3 (R(2) = 0.97), where V is McGowan's characteristic volume for adsorbates, and S reflects the adsorbate's polarity/polarizability. PMID:24815932

  15. Morphological characterization of furfuraldehyde resins adsorbents

    SciTech Connect

    Sanchez, R.; Monteiro, S.N.; D`Almeida, J.R.

    1996-12-31

    Sugar cane is one of the most traditional plantation cultivated crops in large areas in Brazil. The State University of the North of Rio de Janeiro, UENF, is currently engaged in a program aimed to exploit the potentialities of sugar cane industry as a self sustained non-polluting enterprise. One of the projects being carried out at the UENF is the transformation of sugar cane bagasse in precursor materials for the industry of furan derivatives such as the furfuraldehyde resins obtained by acid catalysis. The possibility of employing acid catalyzed furfuraldehyde resins as selective adsorbents has arisen during a comprehensive study of physical-chemical adsorption properties of these materials. The morphology of these resins depend on the synthesis method. Scanning Electron Microscopic studies of these materials which were synthesized, in bulk (FH-M) and solution (FH-D), showed differences in surface density and particle size. Using mercury porosimeter techniques and BET adsorption methods, it was found different pore size distributions and a decrement in surface area when solvent was employed in the synthesis process. By thermogravimetric analysis it was found similar weight losses (6%) of water adsorption and a small differences in thermal stabilities.

  16. Self-consistent field theory of polymer-ionic molecule complexation.

    PubMed

    Nakamura, Issei; Shi, An-Chang

    2010-05-21

    A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained. PMID:20499947

  17. Multiple solutions in the theory of dc glow discharges and cathodic part of arc discharges. Application of these solutions to the modeling of cathode spots and patterns: a review

    NASA Astrophysics Data System (ADS)

    Benilov, M. S.

    2014-10-01

    A new class of stationary solutions in the theory of glow discharges and plasma-cathode interaction in ambient-gas arc discharges has been found over the past 15 years. These solutions exist simultaneously with the solution given in textbooks, which describes a discharge mode with a uniform or smooth distribution of current over the cathode surface, and describes modes with various configurations of cathode spots: normal spots on glow cathodes, patterns of multiple spots recently observed on cathodes of glow microdischarges and spots on arc cathodes. In particular, these solutions show that cathode spots represent a manifestation of self-organization caused by basic mechanisms of the near-cathode space-charge sheath; another illustration of the richness of the gas discharge science. As far as arc cathodes are concerned, the new solutions have proved relevant for industrial applications. This work is dedicated to reviewing the multiple solutions obtained to date, their systematization, and analysis of their properties and physical meaning. The treatment is performed in the context of general trends of self-organization in bistable nonlinear dissipative systems, which allows one to consider glow discharges or arc-cathode interaction within a single physically transparent framework without going into mathematical details and offers a possibility of systematic computation of the multiple solutions. Relevant computational aspects and experimental data are discussed.

  18. Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interaction-site model-self-consistent-field theory

    NASA Astrophysics Data System (ADS)

    Nishiyama, Katsura; Watanabe, Yasuhiro; Yoshida, Norio; Hirata, Fumio

    2013-09-01

    The Stokes shift magnitudes for coumarin 153 (C153) in 13 organic solvents with various polarities have been determined by means of steady-state spectroscopy and reference interaction-site model-self-consistent-field (RISM-SCF) theory. RISM-SCF calculations have reproduced experimental results fairly well, including individual solvent characteristics. It is empirically known that in some solvents, larger Stokes shift magnitudes are detected than anticipated on the basis of the solvent relative permittivity, ɛr. In practice, 1,4-dioxane (ɛr = 2.21) provides almost identical Stokes shift magnitudes to that of tetrahydrofuran (THF, ɛr = 7.58), for C153 and other typical organic solutes. In this work, RISM-SCF theory has been used to estimate the energetics of C153-solvent systems involved in the absorption and fluorescence processes. The Stokes shift magnitudes estimated by RISM-SCF theory are ˜5 kJ mol-1 (400 cm-1) less than those determined by spectroscopy; however, the results obtained are still adequate for dipole moment comparisons, in a qualitative sense. We have also calculated the solute-solvent site-site radial distributions by this theory. It is shown that solvation structures with respect to the C-O-C framework, which is common to dioxane and THF, in the near vicinity (˜0.4 nm) of specific solute sites can largely account for their similar Stokes shift magnitudes. In previous works, such solute-solvent short-range interactions have been explained in terms of the higher-order multipole moments of the solvents. Our present study shows that along with the short-range interactions that contribute most significantly to the energetics, long-range electrostatic interactions are also important. Such long-range interactions are effective up to 2 nm from the solute site, as in the case of a typical polar solvent, acetonitrile.

  19. Analysis of Adsorbate-Adsorbate and Adsorbate-Adsorbent Interactions to Decode Isosteric Heats of Gas Adsorption.

    PubMed

    Madani, S Hadi; Sedghi, Saeid; Biggs, Mark J; Pendleton, Phillip

    2015-12-21

    A qualitative interpretation is proposed to interpret isosteric heats of adsorption by considering contributions from three general classes of interaction energy: fluid-fluid heat, fluid-solid heat, and fluid-high-energy site (HES) heat. Multiple temperature adsorption isotherms are defined for nitrogen, T=(75, 77, 79) K, argon at T=(85, 87, 89) K, and for water and methanol at T=(278, 288, 298) K on a well-characterized polymer-based, activated carbon. Nitrogen and argon are subjected to isosteric heat analyses; their zero filling isosteric heats of adsorption are consistent with slit-pore, adsorption energy enhancement modelling. Water adsorbs entirely via specific interactions, offering decreasing isosteric heat at low pore filling followed by a constant heat slightly in excess of water condensation enthalpy, demonstrating the effects of micropores. Methanol offers both specific adsorption via the alcohol group and non-specific interactions via its methyl group; the isosteric heat increases at low pore filling, indicating the predominance of non-specific interactions. PMID:26538339

  20. Inorganic chemically active adsorbents (ICAAs)

    SciTech Connect

    Ally, M.R.; Tavlarides, L.

    1997-10-01

    Oak Ridge National Laboratory (ORNL) researchers are developing a technology that combines metal chelation extraction technology and synthesis chemistry. They begin with a ceramic substrate such as alumina, titanium oxide or silica gel because they provide high surface area, high mechanical strength, and radiolytic stability. One preparation method involves silylation to hydrophobize the surface, followed by chemisorption of a suitable chelation agent using vapor deposition. Another route attaches newly designed chelating agents through covalent bonding by the use of coupling agents. These approaches provide stable and selective, inorganic chemically active adsorbents (ICAAs) tailored for removal of metals. The technology has the following advantages over ion exchange: (1) higher mechanical strength, (2) higher resistance to radiation fields, (3) higher selectivity for the desired metal ion, (4) no cation exchange, (5) reduced or no interference from accompanying anions, (6) faster kinetics, and (7) easy and selective regeneration. Target waste streams include metal-containing groundwater/process wastewater at ORNL`s Y-12 Plant (multiple metals), Savannah River Site (SRS), Rocky Flats (multiple metals), and Hanford; aqueous mixed wastes at Idaho National Engineering Laboratory (INEL); and scrubber water generated at SRS and INEL. Focus Areas that will benefit from this research include Mixed Waste, and Subsurface Contaminants.

  1. Studies of adsorption equilibria and kinetics in the systems: Aqueous solution of dyes-mesoporous carbons

    NASA Astrophysics Data System (ADS)

    Derylo-Marczewska, A.; Marczewski, A. W.; Winter, Sz.; Sternik, D.

    2010-06-01

    Two carbonaceous materials were synthesized by using the method of impregnation of mesoporous silicas obtained by applying the Pluronic copolymers as pore-creating agents. The isotherms of adsorption of methylene blue and methyl orange from aqueous solutions were measured by the static method. The profiles of adsorbate concentration change in time were obtained from the UV-vis spectra. The adsorption isotherms and kinetic dependence were discussed in the terms of theory of adsorption on heterogeneous surfaces.

  2. New exact solutions of Bianchi I, Bianchi III and Kantowski-Sachs spacetimes in scalar-coupled gravity theories via Noether gauge symmetries

    NASA Astrophysics Data System (ADS)

    Camci, U.; Yildirim, A.; Basaran Oz, I.

    2016-03-01

    The Noether symmetry approach is useful tool to restrict the arbitrariness in a gravity theory when the equations of motion are underdetermined due to the high number of functions to be determined in the ansatz. We consider two scalar-coupled theories of gravity, one motivated by induced gravity, the other more standard; in Bianchi I, Bianchi III and Kantowski-Sachs cosmological models. For these models, we present a full set of Noether gauge symmetries, which are more general than those obtained by the strict Noether symmetry approach in our recent work. Some exact solutions are derived using the first integrals corresponding to the obtained Noether gauge symmetries.

  3. Cellulose based cationic adsorbent fabricated via radiation grafting process for treatment of dyes waste water.

    PubMed

    Goel, Narender Kumar; Kumar, Virendra; Misra, Nilanjal; Varshney, Lalit

    2015-11-01

    A cationized adsorbent was prepared from cellulosic cotton fabric waste via a single step-green-radiation grafting process using gamma radiation source, wherein poly[2-(methacryloyloxy) ethyl]trimethylammonium chloride (PMAETC) was covalently attached to cotton cellulose substrate. Radiation grafted (PMAETC-g-cellulose) adsorbent was investigated for removal of acid dyes from aqueous solutions using two model dyes: Acid Blue 25 (AB25) and Acid Blue 74 (AB74). The equilibrium adsorption data was analyzed by Langmuir and Freundlich isotherms, whereas kinetic data was analyzed by pseudo first order, pseudo second order, intra particle diffusion and Boyd's models. The PMAETC-g-cellulose adsorbent with 25% grafting yield exhibited equilibrium adsorption capacities of ∼ 540.0mg/g and ∼ 340.0mg/g for AB25 and AB74, respectively. Linear and nonlinear fitting of adsorption data suggested that the equilibrium adsorption process followed Langmuir adsorption isotherm model, whereas, the kinetic adsorption process followed pseudo-second order model. The multi-linearities observed in the intra-particle kinetic plots suggested that the intraparticle diffusion was not the only rate-controlling process in the adsorption of acid dyes on the adsorbent, which was further supported by Boyd's model. The adsorbent could be regenerated by eluting the adsorbed dye from the adsorbent and could be repeatedly used. PMID:26256369

  4. Adsorption characteristics of benzene on biosolid adsorbent and commercial activated carbons

    SciTech Connect

    Hung-Lung Chiang; Kuo-Hsiung Lin; Chih-Yu Chen; Ching-Guan Choa; Ching-Shyung Hwu; Nina Lai

    2006-05-15

    This study selected biosolids from a petrochemical wastewater treatment plant as the raw material. The sludge was immersed in 0.5-5 M of zinc chloride (ZnCl{sub 2}) solutions and pyrolyzed at different temperatures and times. Results indicated that the 1-M ZnCl{sub 2}-immersed biosolids pyrolyzed at 500{sup o}C for 30 min could be reused and were optimal biosolid adsorbents for benzene adsorption. Pore volume distribution analysis indicated that the mesopore contributed more than the macropore and micropore in the biosolid adsorbent. The benzene adsorption capacity of the biosolid adsorbent was 65 and 55% of the G206 (granular-activated carbon) and BPL (coal-based activated carbon; Calgon, Carbon Corp.) activated carbons, respectively. Data from the adsorption and desorption cycles indicated that the benzene adsorption capacity of the biosolid adsorbent was insignificantly reduced compared with the first-run capacity of the adsorbent; therefore, the biosolid adsorbent could be reused as a commercial adsorbent, although its production cost is high. 18 refs., 9 figs., 3 tabs.

  5. Effect of adsorbed chlorine and oxygen on shear strength of iron and copper junctions

    NASA Technical Reports Server (NTRS)

    Wheeler, D. R.

    1975-01-01

    Static friction experiments were performed in ultrahigh vacuum at room temperature on copper, iron, and steel contacts selectively contaminated with oxygen and chlorine in submonolayer amounts. The concentration of the adsorbates was determined with Auger electron spectroscopy and was measured relative to the saturation concentration of oxygen on iron (concentration 1.0). The coefficient of static friction decreased with increasing adsorbate concentration. It was independent of the metal and the adsorbate. The results compared satisfactorily with an extension of the junction growth theory to heterogeneous interfaces. The reduction in interfacial shear strength was measured by the ratio sub a/sub m where sub a is the shear strength of the interface with an adsorbate concentration of 1.0, and sub m is the strength of the clean metal interface. This ratio was 0.835 + or - 0.012 for all the systems tested.

  6. Microphase separation in graphite-adsorbed paraffin solid solutions

    SciTech Connect

    Gilbert, E.P.; Reynolds, P.A.; White, J.W.

    1996-11-14

    Using time-resolved small-angle neutron scattering (SANS), the time-dependent microphase separation occurring in metastable, quenched binary paraffin mixtures C{sub 30}H(D){sub 62}/C{sub 36}D(H){sub 74} doped into porous graphite has been observed. In the presence of graphite, microphase formation is enhanced compared to the bulk mixtures and the isotopic dependence of the demixing process reported for these systems when quenched to 20{degree}C is not apparent. We relate the enhanced microphase separation to an elevation of the eutectic temperature relative to the critical temperature, due to stabilization of the paraffins at the graphite basal plane. For 1:1 mixtures, the microphase forms an alternating lamellar structure, while the 1:4 and 4:1 mixtures exhibit an increase in scattering at lower angles associated with significantly longer repeat-spacings. An increase in quench temperature from 20 to 27{degree}C increases the strength of the microphase scattering over the time period studied, but quenching to 35{degree}C results in a significant reduction in this signal. On aging, additional weaker peaks are observed, which for 1:1 mixtures, are consistent with the formation of alternating lamellae. For all mixtures, except 1:4 C{sub 30}H{sub 62}/C{sub 36}D{sub 74}, there is a constant offset in Q between the strong and weak peaks. The scattering can be understood to rise from a mixed lamellar system in which incommensurate deviations from the mean structure occur. 56 refs., 14 figs., 9 tabs.

  7. General anisotropic doubly-curved shell theory: A differential quadrature solution for free vibrations of shells and panels of revolution with a free-form meridian

    NASA Astrophysics Data System (ADS)

    Tornabene, Francesco; Liverani, Alfredo; Caligiana, Gianni

    2012-10-01

    The Generalized Differential Quadrature (GDQ) method is applied to study the dynamic behavior of anisotropic doubly-curved shells and panels of revolution with a free-form meridian. The First-order Shear Deformation Theory (FSDT) is used to analyze the above mentioned moderately thick structural elements. In order to include the effect of the initial curvature in the evaluation of the stress resultants three different approaches, specifically Qatu approach, Toorani-Lakis approach and Reissner-Mindlin approach, are considered and compared. An improvement of the Classical Reissner-Mindlin Theory (CRMT) using a different kinematical model is considered. By so doing a generalization of the theory of anisotropic doubly-curved shells and panels of revolution is proposed. Four different anisotropic shell theories, namely General First-order Shear Deformation Theory by Qatu (GFSDTQ), General First-order Shear Deformation Theory by Toorani-Lakis (GFSDTTL), General First-order Shear Deformation Theory by Reissner-Mindlin (GFSDTRM) and Classical Reissner-Mindlin Theory (CRMT), are compared in order to show the differences and the accuracy of these theories. The solution is given in terms of generalized displacement components of points lying on the middle surface of the shell. Simple Rational Bézier curves are used to define the meridian curve of the revolution structures. Results are obtained taking the meridian and circumferential coordinates into account, without using the Fourier modal expansion methodology. Furthermore, GDQ results are compared with those obtained by using commercial programs such as Abaqus, Ansys, Nastran, Straus and Pro/Mechanica. Very good agreement is observed.

  8. Adsorbed natural gas storage with activated carbon

    SciTech Connect

    Sun, Jian; Brady, T.A.; Rood, M.J.

    1996-12-31

    Despite technical advances to reduce air pollution emissions, motor vehicles still account for 30 to 70% emissions of all urban air pollutants. The Clean Air Act Amendments of 1990 require 100 cities in the United States to reduce the amount of their smog within 5 to 15 years. Hence, auto emissions, the major cause of smog, must be reduced 30 to 60% by 1998. Natural gas con be combusted with less pollutant emissions. Adsorbed natural gas (ANG) uses adsorbents and operates with a low storage pressure which results in lower capital costs and maintenance. This paper describes the production of an activated carbon adsorbent produced from an Illinois coal for ANG.

  9. States of water adsorbed on perindopril crystals

    NASA Astrophysics Data System (ADS)

    Stepanov, V. A.; Khmelevskaya, V. S.; Bogdanov, N. Yu.; Gorchakov, K. A.

    2011-10-01

    The relationship between the structural state of adsorbed water, the crystal structure of the substances, and the solubility of the perindopril salt C19H32N2O5 · C4H11N in water was studied by IR spectroscopy and X-ray diffractometry. The high-frequency shift of the stretching vibrations of adsorbed water and the solubility depend on the crystal structure of the drug substance. A reversible chemical reaction occurred between the adsorbed water and the perindopril salt.

  10. Realism, Instrumentalism, and Scientific Symbiosis: Psychological Theory as a Search for Truth and the Discovery of Solutions

    ERIC Educational Resources Information Center

    Cacioppo, John T.; Semin, Gun R.; Berntson, Gary G.

    2004-01-01

    Scientific realism holds that scientific theories are approximations of universal truths about reality, whereas scientific instrumentalism posits that scientific theories are intellectual structures that provide adequate predictions of what is observed and useful frameworks for answering questions and solving problems in a given domain. These…

  11. Conformation Distributions in Adsorbed Proteins.

    NASA Astrophysics Data System (ADS)

    Meuse, Curtis W.; Hubbard, Joseph B.; Vrettos, John S.; Smith, Jackson R.; Cicerone, Marcus T.

    2007-03-01

    While the structural basis of protein function is well understood in the biopharmaceutical and biotechnology industries, few methods for the characterization and comparison of protein conformation distributions are available. New methods capable of measuring the stability of protein conformations and the integrity of protein-protein, protein-ligand and protein-surface interactions both in solution and on surfaces are needed to help the development of protein-based products. We are developing infrared spectroscopy methods for the characterization and comparison of molecular conformation distributions in monolayers and in solutions. We have extracted an order parameter describing the orientational and conformational variations of protein functional groups around the average molecular values from a single polarized spectrum. We will discuss the development of these methods and compare them to amide hydrogen/deuterium exchange methods for albumin in solution and on different polymer surfaces to show that our order parameter is related to protein stability.

  12. The Wide Field/Planetary Camera 2 (WFPC-2) molecular adsorber

    NASA Technical Reports Server (NTRS)

    Barengoltz, Jack; Moore, Sonya; Soules, David; Voecks, Gerald

    1995-01-01

    A device has been developed at the Jet Propulsion Laboratory, California Institute of Technology, for the adsorption of contaminants inside a space instrument during flight. The molecular adsorber was developed for use on the Wide Field Planetary Camera 2, and it has been shown to perform at its design specifications in the WFPC-2. The basic principle of the molecular adsorber is a zeolite-coated ceramic honeycomb. The arrangement is efficient for adsorption and also provides the needed rigidity to retain the special zeolite coating during the launch vibrational environment. The adsorber, on other forms, is expected to be useful for all flight instruments sensitive to internal sources of contamination. Typically, some internal contamination is unavoidable. A common design solution is to increase the venting to the exterior. However, for truly sensitive instruments, the external contamination environment is more severe. The molecular adsorber acts as a one-way vent to solve this problem. Continued development is planned for this device.

  13. A simple model for electronic properties of surface adsorbed molecules

    NASA Astrophysics Data System (ADS)

    Dhakal, Rajesh; Schwalm, William

    We adapt a minimal approximation to one electron quantum theory of molecules referred as Fast Accurate Kinetic Energy method. This in principle handles large complex molecular structures with less computational effort to compute electronic properties of adsorbed molecules. Kinetic energy integrals are calculated accurately but multi-electron potential energy integrals are approximated. The neighboring atom interactions are included also. For layers of isopthalic acids formed on pyrolytic graphite the configuration changes as a function of length of hydrocarbon tails. We study properties of this system as a function of tail length.

  14. Temperature programmed desorption of weakly bound adsorbates on Au(111)

    NASA Astrophysics Data System (ADS)

    Engelhart, Daniel P.; Wagner, Roman J. V.; Meling, Artur; Wodtke, Alec M.; Schäfer, Tim

    2016-08-01

    We have performed temperature programmed desorption (TPD) experiments to analyze the desorption kinetics of Ar, Kr, Xe, C2H2, SF6, N2, NO and CO on Au(111). We report desorption activation energies (Edes), which are an excellent proxy for the binding energies. The derived binding energies scale with the polarizability of the molecules, consistent with the conclusion that the surface-adsorbate bonds arise due to dispersion forces. The reported results serve as a benchmark for theories of dispersion force interactions of molecules at metal surfaces.

  15. Regeneration of thiol-functionalized mesostructured silica adsorbents of mercury

    NASA Astrophysics Data System (ADS)

    Arencibia, Amaya; Aguado, José; Arsuaga, Jesús M.

    2010-06-01

    The regeneration of thiol-functionalized SBA-15 adsorbents of mercury is presented in this article. The influence of temperature and pH on the adsorption process was studied. The effect due to the presence of complexing agents in aqueous solution on the desorption step was also evaluated. Hg(II) maximum adsorption capacities at different temperatures ranging from 20 °C to 60 °C were obtained and it was found that temperature does not affect the adsorption process. Mercury adsorption capacity was also determined in the presence of HNO 3 and HCl up to 3 M concentration. The comparison of the results showed that whereas hydrochloric acid exhibits an appreciable capacity to regenerate the thiol-functionalized SBA-15 adsorbent, the nitric acid results inefficient. The difference was attributed to the mercury complexing ability of chloride anion. Four complexing compounds, KBr, KSCN, (NH 2) 2CS, and HBr were tested for desorbing mercury in regeneration experiments. All agents were able to remove significant amounts of adsorbed mercury, being hydrobromic acid the complexing compound that yields the best results.

  16. PERVAPORATION USING ADSORBENT-FILLED MEMBRANES

    EPA Science Inventory

    Membranes containing selective fillers, such as zeolites and activated carbon, can improve the separation by pervaporation. Applications of adsorbent-filled membranes in pervaporation have been demonstrated by a number of studies. These applications include removal of organic co...

  17. Examining Adsorbed Polymer Conformations with Fluorescence Imaging

    NASA Astrophysics Data System (ADS)

    Parkes, Maria; Chennaoui, Mourad; Wong, Janet; Tribology Group, Dept. of Mechanical Engineering Team

    2011-03-01

    The conformation of adsorbed polymers can have significant impact on their properties such as dynamics and elasticity as well as their ability to take part in reactions with other molecules. Experimental research to determine adsorbed polymer conformation has relied mainly on atomic force microscopy (AFM) studies. During an AFM scan, the contact between the scanning probe and the polymer could affect the polymer conformation, particularly where parts of the polymer might have formed projected loops and tails. In this work, conformations of model polymers are examined with total internal reflection fluorescence microscopy (TIRFM). The advantage of TIRFM over AFM is that TIRFM is a non contact technique. Lambda DNA labelled along its length with fluorescent probes was adsorbed in a projected 2D -- 3D state. With TIRFM, the relationship between intensity and depth was used as a basis to determine how the conformation of the adsorbed polymers evolved with time using our custom algorithm.

  18. Anisotropic orientational motion of molecular adsorbates at the air-water interface

    SciTech Connect

    Zimdars, D.; Dadap, J.I.; Eisenthal, K.B.; Heinz, T.F.

    1999-04-29

    The ultrafast orientational motions of coumarin 314 (C314) adsorbed at the air/water interface were investigated by time-resolved surface second harmonic generation (TRSHG). The theory and method of using TRSHG to detect both out-of-plane and in-plane orientational motions are discussed. The interfacial solute motions were found to be anisotropic, with differing out-of-plane and in-plane reorientation time constants. This report presents the first direct observation of in-plane orientational motion of a molecule (C314) at the air/water interface using TRSHG. The in-plane reorientation time constant is 600 {+-} 40 ps. The out-of-plane reorientation time constant is 350 {+-} 20 ps. The out-of-plane orientational motion of C314 is similar to the previous results on rhodamine 6G at the air/water interface which indicated increased interfacial friction compared with bulk aqueous solution. The surface reorientation times are 2--3 times slower than the bulk isotropic orientational diffusion time.

  19. Controlled Uniform Coating from the Interplay of Marangoni Flows and Surface-Adsorbed Macromolecules

    NASA Astrophysics Data System (ADS)

    Kim, Hyoungsoo; Boulogne, François; Um, Eujin; Jacobi, Ian; Button, Ernie; Stone, Howard A.

    2016-03-01

    Surface coatings and patterning technologies are essential for various physicochemical applications. In this Letter, we describe key parameters to achieve uniform particle coatings from binary solutions. First, multiple sequential Marangoni flows, set by solute and surfactant simultaneously, prevent nonuniform particle distributions and continuously mix suspended materials during droplet evaporation. Second, we show the importance of particle-surface interactions that can be established by surface-adsorbed macromolecules. To achieve a uniform deposit in a binary mixture, a small concentration of surfactant and surface-adsorbed polymer (0.05 wt% each) is sufficient, which offers a new physicochemical avenue for control of coatings.

  20. Dispersed-phase adsorbents for biotechnology applications

    SciTech Connect

    Scott, C.D.

    1987-01-01

    A new type of adsorbent material has been developed in which very small adsorbent particles are entrapped in a hydrocolloidal gel matrix that is formed into small, monodisperse spherical beads. Examples of applications of this type of material include dispersed, hydrous transition metal oxides that can be used for the retention of biocatalysts, such as enzymes, and certain microorganisms or microbial fragments that can be dispersed into the gel matrix to accumulate and isolate various dissolved metals. 7 refs., 2 figs., 2 tabs.

  1. Regenerable activated bauxite adsorbent alkali monitor probe

    DOEpatents

    Lee, Sheldon H. D.

    1992-01-01

    A regenerable activated bauxite adsorber alkali monitor probe for field applications to provide reliable measurement of alkali-vapor concentration in combustion gas with special emphasis on pressurized fluidized-bed combustion (PFBC) off-gas. More particularly, the invention relates to the development of a easily regenerable bauxite adsorbent for use in a method to accurately determine the alkali-vapor content of PFBC exhaust gases.

  2. Hydrophobic Porous Material Adsorbs Small Organic Molecules

    NASA Technical Reports Server (NTRS)

    Sharma, Pramod K.; Hickey, Gregory S.

    1994-01-01

    Composite molecular-sieve material has pore structure designed specifically for preferential adsorption of organic molecules for sizes ranging from 3 to 6 angstrom. Design based on principle that contaminant molecules become strongly bound to surface of adsorbent when size of contaminant molecules is nearly same as that of pores in adsorbent. Material used to remove small organic contaminant molecules from vacuum systems or from enclosed gaseous environments like closed-loop life-support systems.

  3. Mesoporous Silica: A Suitable Adsorbent for Amines

    PubMed Central

    2009-01-01

    Mesoporous silica with KIT-6 structure was investigated as a preconcentrating material in chromatographic systems for ammonia and trimethylamine. Its adsorption capacity was compared to that of existing commercial materials, showing its increased adsorption power. In addition, KIT-6 mesoporous silica efficiently adsorbs both gases, while none of the employed commercial adsorbents did. This means that KIT-6 Mesoporous silica may be a good choice for integrated chromatography/gas sensing micro-devices. PMID:20628459

  4. Regenerable activated bauxite adsorbent alkali monitor probe

    DOEpatents

    Lee, S.H.D.

    1992-12-22

    A regenerable activated bauxite adsorber alkali monitor probe for field applications to provide reliable measurement of alkali-vapor concentration in combustion gas with special emphasis on pressurized fluidized-bed combustion (PFBC) off-gas. More particularly, the invention relates to the development of a easily regenerable bauxite adsorbent for use in a method to accurately determine the alkali-vapor content of PFBC exhaust gases. 6 figs.

  5. Mobilization of arsenite by dissimilatory reduction of adsorbed arsenate

    USGS Publications Warehouse

    Zobrist, J.; Dowdle, P.R.; Davis, J.A.; Oremland, R.S.

    2000-01-01

    Sulfurospirillum barnesii is capable of anaerobic growth using ferric iron or arsenate as electron acceptors. Cell suspensions of S. barnesii were able to reduce arsenate to arsenite when the former oxyanion was dissolved in solution, or when it was adsorbed onto the surface of ferrihydrite, a common soil mineral, by a variety of mechanisms (e.g., coprecipitation, presorption). Reduction of Fe(III) in ferrihydrite to soluble Fe(II) also occurred, but dissolution of ferrihydrite was not required in order for adsorbed arsenate reduction to be achieved. This was illustrated by bacterial reduction of arsenate coprecipitated with aluminum hydroxide, a mineral that does not undergo reductive dissolution. The rate of arsenate reduction was influenced by the method in which arsenate became associated with the mineral phases and may have been strongly coupled with arsenate desorption rates. The extent of release of arsenite into solution was governed by adsorption of arsenite onto the ferrihydrite or alumina phases. The results of these experiments have interpretive significance to the mobilization of arsenic in large alluvial aquifers, such as those of the Ganges in India and Bangladesh, and in the hyporheic zones of contaminated streams.Sulfurospirillum barnesii is capable of anaerobic growth using ferric iron or arsenate as electron acceptors. Cell suspensions of S. barnesii were able to reduce arsenate to arsenite when the former oxyanion was dissolved in solution, or when it was adsorbed onto the surface of ferrihydrite a common soil mineral, by a variety of mechanisms (e.g., coprecipitation, presorption). Reduction of Fe(III) in ferrihydrite to soluble Fe(II) also occurred, but dissolution of ferrihydrite was not required in order for adsorbed arsenate reduction to be achieved. This was illustrated by bacterial reduction of arsenate coprecipitated with aluminum hydroxide, a mineral that does not undergo reductive dissolution. The rate of arsenate reduction was

  6. Solutions of the renormalization-group equations for minimal supergravity SU(5) grand unified theory and strong constraints on its parameters

    SciTech Connect

    Matsumoto, M.; Arafune, J. ); Tanaka, H. ); Shiraishi, K. )

    1992-11-01

    A minimal {ital N}=1 supergravity SU(5) grand unified theory (GUT) is studied for a heavy top-quark mass ({ital m}{sub {ital t}}{ge}90 GeV). Renormalization-group equations are solved without neglecting the Yukawa couplings for the third generation of quarks and leptons. The solutions for mass parameters are expressed as linear combinations of the initial-value parameters of the model at the GUT scale and the coefficients are numerically obtained. This semianalytical expression of the solutions makes it easy to use the results for low-energy phenomenology. Approximate analytical solutions valid for small tan{beta} ({lt}8) are also given. Combining theoretical considerations with experimental restrictions due to the CERN {ital e}{sup +}{ital e{minus}} collider LEP, the Collider Detector at Fermilab (CDF), and the proton decay experiments of Kamiokande, we can show that the very limited supersymmetric parameter space remains allowed.

  7. Multiple solutions in the theory of direct current glow discharges: Effect of plasma chemistry and nonlocality, different plasma-producing gases, and 3D modelling

    SciTech Connect

    Almeida, P. G. C.; Benilov, M. S.

    2013-10-15

    The work is aimed at advancing the multiple steady-state solutions that have been found recently in the theory of direct current (DC) glow discharges. It is shown that an account of detailed plasma chemistry and non-locality of electron transport and kinetic coefficients results in an increase of the number of multiple solutions but does not change their pattern. Multiple solutions are shown to exist for discharges in argon and helium provided that discharge pressure is high enough. This result indicates that self-organization in DC glow microdischarges can be observed not only in xenon, which has been the case until recently, but also in other plasma-producing gases; a conclusion that has been confirmed by recent experiments. Existence of secondary bifurcations can explain why patterns of spots grouped in concentric rings, observed in the experiment, possess in many cases higher number of spots in outer rings than in inner ones.

  8. Photochemistry of Nitrate Adsorbed on Mineral Dust

    NASA Astrophysics Data System (ADS)

    Gankanda, A.; Grassian, V. H.

    2013-12-01

    Mineral dust particles in the atmosphere are often associated with adsorbed nitrate from heterogeneous reactions with nitrogen oxides including HNO3 and NO2. Although nitrate ion is a well-studied chromophore in natural waters, the photochemistry of adsorbed nitrate on mineral dust particles is yet to be fully explored. In this study, wavelength dependence of the photochemistry of adsorbed nitrate on different model components of mineral dust aerosol has been investigated using transmission FTIR spectroscopy. Al2O3, TiO2 and NaY zeolite were used as model systems to represent non-photoactive oxides, photoactive semiconductor oxides and porous materials respectively, present in mineral dust aerosol. In this study, adsorbed nitrate is irradiated with 254 nm, 310 nm and 350 nm narrow band light. In the irradiation with narrow band light, NO2 is the only detectable gas-phase product formed from nitrate adsorbed on Al2O3 and TiO2. The NO2 yield is highest at 310 nm for both Al2O3 and TiO2. Unlike Al2O3 and TiO2, in zeolite, adsorbed nitrate photolysis to nitrite is observed only at 310 nm during narrow band irradiation. Moreover gas phase products were not detected during nitrate photolysis in zeolite at all three wavelengths. The significance of these differences as related to nitrate photochemistry on different mineral dust components will be highlighted.

  9. Insight into the adsorption of PPCPs by porous adsorbents: Effect of the properties of adsorbents and adsorbates.

    PubMed

    Zhu, Zengyin; Xie, Jiawen; Zhang, Mancheng; Zhou, Qing; Liu, Fuqiang

    2016-07-01

    Adsorption is an efficient method for removal of pharmaceuticals and personal care products (PPCPs). Magnetic resins are efficient adsorbents for water treatment and exhibit potential for PPCP removal. In this study, the magnetic hypercrosslinked resin Q100 was used for adsorption of PPCPs. The adsorption behavior of this resin was compared with those of two activated carbons, namely, Norit and F400D. Norit exhibited the fastest adsorption kinetics, followed by Q100. Norit featured a honeycomb shape and long-range ordered pore channels, which facilitated the diffusion of PPCPs. Moreover, the large average pore size of Q100 reduced diffusion resistance. The adsorbed amounts of 11 PPCPs on the three adsorbents increased with increasing adsorbate hydrophobicity. For Q100, a significant linear correlation was observed between the adsorption performance for PPCPs and hydrophobicity (logD value) of adsorbates (R(2) = 0.8951); as such, PPCPs with high logD values (>1.69) could be efficiently removed. Compared with those of Norit and F400D, the adsorption performance of Q100 was less affected by humic acid because of the dominant hydrophobic interaction. Furthermore, Q100 showed improved regeneration performance, which renders it promising for PPCP removal in practical applications. PMID:27131811

  10. Toward the theory of stochastic condensation in clouds. Part 2: Analytical solutions of the gamma-distribution type

    SciTech Connect

    Khvorostyanov, V.I.; Curry, J.A.

    1999-12-01

    The kinetic equation of stochastic condensation derived in Part 1 is solved analytically under some simplifications. Analytical solutions of the gamma-distribution type are found using an analogy and methodology from quantum mechanics. In particular, formulas are derived for the index of the gamma distribution p and the relative dispersion of the droplet size spectra, which determines the rate of precipitation formation and cloud optical properties. An important feature of these solutions is that, although the equation for p includes many parameters that vary by several orders of magnitude, the expression for p leads to a dimensionless quantity of the order 1--10 for a wide variety of cloud types, and the relative dispersion {sigma}, is related directly to the meteorological factors (vertical velocity, turbulence coefficient, dry and moist adiabatic temperature lapse rates) and the properties of the cloud (droplet concentration and mean radius). The following observed behavior of the cloud size spectra is explained quantitatively by the analytical solutions: narrowing of drop size spectra with increased cooling rate, and broadening of drop size spectra with increasing turbulence. The application of these solutions is illustrated using an example of a typical stratus cloud and possible applications for the convective clouds are discussed. The predictions of this solution are compared with some other models and with observations in stratus and convective clouds. These analytical solutions can serve as a basis for the parameterization of the cloud microphysical and optical properties for use in cloud models and general circulation models.

  11. Contact and friction of nanoasperities: effects of adsorbed monolayers.

    PubMed

    Cheng, Shengfeng; Luan, Binquan; Robbins, Mark O

    2010-01-01

    Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, and spherical tip with radius of order 30 nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare surfaces showed that the atomic scale deviations from a sphere that are present on any tip constructed from discrete atoms lead to significant deviations from continuum theory and dramatic variability in friction forces. Introducing an adsorbed monolayer leads to larger deviations from continuum theory but decreases the variations between tips with different atomic structure. Although the film is fluid, it remains in the contact and behaves qualitatively like a thin elastic coating except for certain tips at high loads. Measures of the contact area based on the moments or outer limits of the pressure distribution and on counting contacting atoms are compared. The number of tip atoms making contact during a time interval Deltat grows as a power of Deltat when the film is present and as the logarithm of Deltat for bare surfaces. Friction is measured by displacing the tip at a constant velocity or pulling the tip with a spring. Both static and kinetic friction rise linearly with load at small loads. Transitions in the state of the film lead to nonlinear behavior at large loads. The friction is less clearly correlated with contact area than load. PMID:20365427

  12. Role of air bubbles overlooked in the adsorption of perfluorooctanesulfonate on hydrophobic carbonaceous adsorbents.

    PubMed

    Meng, Pingping; Deng, Shubo; Lu, Xinyu; Du, Ziwen; Wang, Bin; Huang, Jun; Wang, Yujue; Yu, Gang; Xing, Baoshan

    2014-12-01

    Hydrophobic interaction has been considered to be responsible for adsorption of perfluorooctanesulfonate (PFOS) on the surface of hydrophobic adsorbents, but the long C-F chain in PFOS is not only hydrophobic but also oleophobic. In this study, for the first time we propose that air bubbles on the surface of hydrophobic carbonaceous adsorbents play an important role in the adsorption of PFOS. The level of adsorption of PFOS on carbon nanotubes (CNTs), graphite (GI), graphene (GE), and powdered activated carbon (PAC) decreases after vacuum degassing. Vacuum degassing time and pressure significantly affect the removal of PFOS by these adsorbents. After vacuum degassing at 0.01 atm for 36 h, the extent of removal of PFOS by the pristine CNTs and GI decreases 79% and 74%, respectively, indicating the main contribution of air bubbles to PFOS adsorption. When the degassed solution is recontacted with air during the adsorption process, the removal of PFOS recovers to the value obtained without vacuum degassing, further verifying the key role of air bubbles in PFOS adsorption. By theoretical calculation, the distribution of PFOS in air bubbles on the adsorbent surfaces is discussed, and a new schematic sorption model of PFOS on carbonaceous adsorbents in the presence of air bubbles is proposed. The accumulation of PFOS at the interface of air bubbles on the adsorbents is primarily responsible for its adsorption, providing a new mechanistic insight into the transport, fate, and removal of PFOS. PMID:25365738

  13. Excitation energy migration in yellow fluorescent protein (citrine) layers adsorbed on modified gold surfaces

    NASA Astrophysics Data System (ADS)

    Yusoff, Hanis Mohd; Rzeźnicka, Izabela I.; Hoshi, Hirotaka; Kajimoto, Shinji; Horimoto, Noriko Nishizawa; Sogawa, Kazuhiro; Fukumura, Hiroshi

    2013-09-01

    The nature of functional proteins adsorbed on solid surfaces is interesting from the perspective of developing of bioelectronics and biomaterials. Here we present evidence that citrine (one of yellow fluorescent protein variants) adsorbed on modified gold surfaces would not undergo denaturation and energy transfer among the adsorbed citrine molecules would occur. Gold substrates were chemically modified with 3-mercaptopropionic acid and tert-butyl mercaptan for the preparation of hydrophilic and hydrophobic surfaces, respectively. A pure solution of citrine was dropped and dried on the modified gold substrates and their surface morphology was studied with scanning tunnelling microscopy (STM). The obtained STM images showed multilayers of citrine adsorbed on the modified surfaces. On hydrophobic surfaces, citrine was adsorbed more randomly, formed various non-uniform aggregates, while on hydrophilic surfaces, citrine appeared more aligned and isolated uniform protein clusters were observed. Fluorescence lifetime and anisotropy decay of these dried citrine layers were also measured using the time correlated single photon counting method. Fluorescence anisotropy of citrine on the hydrophobic surface decayed faster than citrine on the hydrophilic surface. From these results we concluded that fluorescence energy migration occurred faster among citrine molecules which were randomly adsorbed on the hydrophobic surface to compare with the hydrophilic surface.

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

    PubMed

    Kango, Sarita; Kumar, Rajesh

    2016-01-01

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

  15. Phosphorylated cellulose triacetate-silica composite adsorbent for recovery of heavy metal ion.

    PubMed

    Srivastava, Niharika; Thakur, Amit K; Shahi, Vinod K

    2016-01-20

    Phosphorylated cellulose triacetate (CTA)/silica composite adsorbent was prepared by acid catalyzed sol-gel method using an inorganic precursor (3-aminopropyl triethoxysilane (APTEOS)). Reported composite adsorbent showed comparatively high adsorption capacity for Ni(II) in compare with different heavy metal ions (Cu(2+), Ni(2+), Cd(2+) and Pb(2+)). For Ni(II) adsorption, effect of time, temperature, pH, adsorbent dose and adsorbate concentration were investigated; different kinetic models were also evaluated. Thermodynamic parameters such as ΔG°, ΔH° and ΔS° were also estimated and equilibrium adsorption obeyed Langmuir and Freundlich isotherms. Developed adsorbent exhibited about 78.8% Ni(II) adsorption at pH: 6 and a suitable candidate for the removal of Ni(II) ions from wastewater. Further, about 65.5% recovery of adsorbed Ni(II) using EDTA solution was demonstrated, which suggested effective recycling of the functionalized beads would enable it to be used in the treatment of contaminated water in industry. PMID:26572476

  16. Black Molecular Adsorber Coatings for Spaceflight Applications

    NASA Technical Reports Server (NTRS)

    Abraham, Nithin Susan; Hasegawa, Mark Makoto; Straka, Sharon A.

    2014-01-01

    The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

  17. Size selective hydrophobic adsorbent for organic molecules

    NASA Technical Reports Server (NTRS)

    Sharma, Pramod K. (Inventor); Hickey, Gregory S. (Inventor)

    1997-01-01

    The present invention relates to an adsorbent formed by the pyrolysis of a hydrophobic silica with a pore size greater than 5 .ANG., such as SILICALITE.TM., with a molecular sieving polymer precursor such as polyfurfuryl alcohol, polyacrylonitrile, polyvinylidene chloride, phenol-formaldehyde resin, polyvinylidene difluoride and mixtures thereof. Polyfurfuryl alcohol is the most preferred. The adsorbent produced by the pyrolysis has a silicon to carbon mole ratio of between about 10:1 and 1:3, and preferably about 2:1 to 1:2, most preferably 1:1. The pyrolysis is performed as a ramped temperature program between about 100.degree. and 800.degree. C., and preferably between about 100.degree. and 600.degree. C. The present invention also relates to a method for selectively adsorbing organic molecules having a molecular size (mean molecular diameter) of between about 3 and 6 .ANG. comprising contacting a vapor containing the small organic molecules to be adsorbed with the adsorbent composition of the present invention.

  18. Chemical and structural characterization of copper adsorbed on mosses (Bryophyta).

    PubMed

    González, Aridane G; Jimenez-Villacorta, Felix; Beike, Anna K; Reski, Ralf; Adamo, Paola; Pokrovsky, Oleg S

    2016-05-01

    The adsorption of copper on passive biomonitors (devitalized mosses Hypnum sp., Sphagnum denticulatum, Pseudoscleropodium purum and Brachythecium rutabulum) was studied under different experimental conditions such as a function of pH and Cu concentration in solution. Cu assimilation by living Physcomitrella patents was also investigated. Molecular structure of surface adsorbed and incorporated Cu was studied by X-ray Absorption Spectroscopy (XAS). Devitalized mosses exhibited the universal adsorption pattern of Cu as a function of pH, with a total binding sites number 0.05-0.06 mmolg(dry)(-1) and a maximal adsorption capacity of 0.93-1.25 mmolg(dry)(-1) for these devitalized species. The Extended X-ray Absorption Fine Structure (EXAFS) fit of the first neighbor demonstrated that for all studied mosses there are ∼4.5 O/N atoms around Cu at ∼1.95 Å likely in a pseudo-square geometry. The X-ray Absorption Near Edge Structure (XANES) analysis demonstrated that Cu(II)-cellulose (representing carboxylate groups) and Cu(II)-phosphate are the main moss surface binding moieties, and the percentage of these sites varies as a function of solution pH. P. patens exposed during one month to Cu(2+) yielded ∼20% of Cu(I) in the form of Cu-S(CN) complexes, suggesting metabolically-controlled reduction of adsorbed and assimilated Cu(2+). PMID:26852210

  19. Enhanced photodegradation of organic dyes adsorbed on a clay.

    PubMed

    Tani, Seiji; Yamaki, Hiroshi; Sumiyoshi, Azumi; Suzuki, Yasutaka; Hasegawa, Shinya; Yamazaki, Suzuko; Kawamata, Jun

    2009-01-01

    The interaction of three photoactive organic dyes, Rhodamine B, Rhodamine 6G and a stilbazolium derivative 4'-dimethylamino-N-methyl-4-stilbazolium with synthetic sodium-saponite has been examined by UV-visible absorption spectroscopy. In all cases, bathochromic shifts and the reduction of peak absorbance for the dyes were observed in the absorption spectra at a low dye concentration (25% adsorption of the cation exchange capacity (CEC) of the clay), although the shape and the width of their absorption bands were similar to those in aqueous solution. This absorption behavior indicates that the organic dye molecules adsorbed onto the surface of the negatively charged clay particles and the adsorbed molecules were well dispersed. The photodegradation of the organic dyes in aqueous solution and in the clay suspension has been also examined by the irradiation of a laser beam at a wavelength of 532 nm. We have found that the hybridization of the organic dyes with the exfoliated clay particles largely enhanced a photodegradation. The clay particles acted as a catalyst even at a high concentration such as approximately 300% of CEC. PMID:19441365

  20. Removal of radioactive iodine from water using Ag2O grafted titanate nanolamina as efficient adsorbent.

    PubMed

    Bo, Arixin; Sarina, Sarina; Zheng, Zhanfeng; Yang, Dongjiang; Liu, Hongwei; Zhu, Huaiyong

    2013-02-15

    Emergency treatment of radioactive material leakage and safety disposal of nuclear waste is a constant concern all along with the development of radioactive materials applications. To provide a solution, titanate with large surface area (143 m(2)g(-1)) and a lamina morphology (the thickness of the lamina is in range of tens of nanometers) was prepared from inorganic titanium compounds by hydrothermal reactions at 433 K. Ag(2)O nanocrystals (5-30 nm) were deposited onto the titanate lamina. The surface of the titanate lamina has crystallographic similarity to that of Ag(2)O nanocrystals. Hence, the deposited Ag(2)O nanocrystals and titanate substrate join together at these surfaces, forming a well-matched phase coherent interface between them. Such coherence between the two phases reduces the overall energy by minimizing surface energy and anchors the Ag(2)O nanocrystals firmly on the external surface of the titanate structure. The composite thus obtained was applied as efficient adsorbent to remove radioactive iodine from water (one gram adsorbent can capture up to 3.4 mmol of I(-) anions). The composite adsorbent can be recovered easily for safe disposal. The structure changes of the titanate lamina and the composite adsorbent were monitored by various techniques. The isotherm and kinetics of iodine adsorption, competitive adsorption and column adsorption using the adsorbent were studied to assess its iodine removal abilities. The adsorbent exhibited a capacity as high as 3.4 mmol of iodine per gram of adsorbent in 1h. Therefore, Ag(2)O deposited titanate lamina is an effective adsorbent for removing radioactive iodine from water. PMID:23313892

  1. Method for modifying trigger level for adsorber regeneration

    DOEpatents

    Ruth, Michael J.; Cunningham, Michael J.

    2010-05-25

    A method for modifying a NO.sub.x adsorber regeneration triggering variable. Engine operating conditions are monitored until the regeneration triggering variable is met. The adsorber is regenerated and the adsorbtion efficiency of the adsorber is subsequently determined. The regeneration triggering variable is modified to correspond with the decline in adsorber efficiency. The adsorber efficiency may be determined using an empirically predetermined set of values or by using a pair of oxygen sensors to determine the oxygen response delay across the sensors.

  2. Republication of: Contributions to the theory of pure gravitational radiation. Exact solutions of the field equations of the general theory of relativity II

    NASA Astrophysics Data System (ADS)

    Jordan, Pascual; Ehlers, Jürgen; Sachs, Rainer K.

    2013-12-01

    This is an English translation of a paper by Pascual Jordan, Juergen Ehlers and Rainer Sachs, first published in 1961 in the proceedings of the Academy of Sciences and Literature in Mainz (Germany). The original paper was part 2 of a five-part series of articles containing the first summary of knowledge about exact solutions of Einstein's equations found until then. (Parts 1 and 4 of the series have already been reprinted, parts 3 and 5 will be printed as Golden Oldies in near future.) This second paper discusses the geometry of geodesic null congruences, the algebraic classification of the Weyl tensor by spinor methods, and applies these to a study of the propagation of gravitational and electromagnetic radiation. It has been selected by the Editors of General Relativity and Gravitation for republication in the Golden Oldies series of the journal. The republication is accompanied by an editorial note written by Malcolm A. H. MacCallum and Wolfgang Kundt.

  3. A Study of Condition Assessment Method of Gas-Insulated Switchgear based on the Adsorbent (Part I)

    NASA Astrophysics Data System (ADS)

    Shinkai, Hiroyuki; Amano, Takaaki; Goshima, Hisashi; Yashima, Masafumi

    We have proposed the condition assessment method of the GIS based on the gas analysis. This method utilizes the accumulation of SF6 decomposition gas which is generated by the partial discharge or overheating and has a advantage that does not receive the influence of electrical noise. However, the decomposition gas is adsorbed by the adsorbent that was installed at the equipment as soon as it is generated. Therefore, an efficient separation and sensitive analysis method of the decomposition gas from the adsorbent are necessary. In this report, we proposed the simple separation and sensitive analysis method of decomposition gas. The decomposition gas in the adsorbent was separated as the aqueous solution by immersing the adsorbent in the purified water, and adsorbent aqueous solution was analyzed by water quality meter and ion chromatograph. As the result of water quality meter analysis, the characteristics of aqueous solution including the decomposition gas were greatly different from the one that doesn't contain decomposition gas. As the result of ion chromatograph analysis, the ingredient of the decomposition gas was able to be detected directly from aqueous solution. Therefore, it was shown that these proposed method are very useful for condition assessment method of GIS.

  4. A numerical theory of lattice gas and lattice Boltzmann methods in the computation of solutions to nonlinear advective-diffusive systems

    SciTech Connect

    Elton, A.B.H.

    1990-09-24

    A numerical theory for the massively parallel lattice gas and lattice Boltzmann methods for computing solutions to nonlinear advective-diffusive systems is introduced. The convergence theory is based on consistency and stability arguments that are supported by the discrete Chapman-Enskog expansion (for consistency) and conditions of monotonicity (in establishing stability). The theory is applied to four lattice methods: Two of the methods are for some two-dimensional nonlinear diffusion equations. One of the methods is for the one-dimensional lattice method for the one-dimensional viscous Burgers equation. And one of the methods is for a two-dimensional nonlinear advection-diffusion equation. Convergence is formally proven in the L{sub 1}-norm for the first three methods, revealing that they are second-order, conservative, conditionally monotone finite difference methods. Computational results which support the theory for lattice methods are presented. In addition, a domain decomposition strategy using mesh refinement techniques is presented for lattice gas and lattice Boltzmann methods. The strategy allows concentration of computational resources on regions of high activity. Computational evidence is reported for the strategy applied to the lattice gas method for the one-dimensional viscous Burgers equation. 72 refs., 19 figs., 28 tabs.

  5. Sunflower stalks as adsorbents for color removal from textile wastewater

    SciTech Connect

    Sun, G.; Xu, X.

    1997-03-01

    Sunflower stalks as adsorbents for two basic dyes (Methylene Blue and Basic Red 9) and two direct dyes (Congo Red and Direct Blue 71) in aqueous solutions were studied with equilibrium isotherms and kinetic adsorptions. The maximum adsorptions of two basic dyes on sunflower stalks are very high, i.e., 205 and 317 mg/g for Methylene Blue and Basic Red 9, respectively. The two direct dyes have relatively lower adsorption on sunflower stalks. The adsorptive behaviors of sunflower stalk components are different. The pith, which is the soft and porous material in the center of stalks, has twice the adsorptive capacity of the skin. Particle sizes of sunflower stalks also affect the adsorption of dyes. The adsorption rates of two basic dyestuffs are much higher than that of the direct dyes. Within 30 min about 80% basic dyes were removed from the solutions.

  6. Dimensionally Frustrated Diffusion towards Fractal Adsorbers

    NASA Astrophysics Data System (ADS)

    Nair, Pradeep R.; Alam, Muhammad A.

    2007-12-01

    Diffusion towards a fractal adsorber is a well-researched problem with many applications. While the steady-state flux towards such adsorbers is known to be characterized by the fractal dimension (DF) of the surface, the more general problem of time-dependent adsorption kinetics of fractal surfaces remains poorly understood. In this Letter, we show that the time-dependent flux to fractal adsorbers (1

  7. Standoff Spectroscopy of Surface Adsorbed Chemicals

    SciTech Connect

    Van Neste, Charles W; Senesac, Larry R; Thundat, Thomas George

    2009-01-01

    Despite its immediate applications, selective detection of trace quantities of surface adsorbed chemicals, such as explosives, without physically collecting the sample molecules is a challenging task. Standoff spectroscopic techniques offer an ideal method of detecting chemicals without using a sample collection step. Though standoff spectroscopic techniques are capable of providing high selectivity, their demonstrated sensitivities are poor. Here we describe standoff detection of trace quantities of surface adsorbed chemicals using two quantum cascade lasers operated simultaneously, with tunable wavelength windows that match with absorption peaks of the analytes. This standoff method is a variation of photoacoustic spectroscopy, where scattered light from the sample surface is used for exciting acoustic resonance of the detector. We demonstrate a sensitivity of 100 ng/cm{sup 2} and a standoff detection distance of 20 m for surface adsorbed analytes such as explosives and tributyl phosphate.

  8. The one and a half monopoles solution of the SU(2) Yang–Mills–Higgs field theory

    SciTech Connect

    Teh, Rosy Ng, Ban-Loong; Wong, Khai-Ming

    2014-04-15

    Recently we have reported on the existence of finite energy SU(2) Yang–Mills–Higgs particle of one-half topological charge. In this paper, we show that this one-half monopole can co-exist with a ’t Hooft–Polyakov monopole. The magnetic charge of the one-half monopole is of opposite sign to the magnetic charge of the ’t Hooft–Polyakov monopole. However the net magnetic charge of the configuration is zero due to the presence of a semi-infinite Dirac string along the positive z-axis that carries the other half of the magnetic monopole charge. The solution possesses gauge potentials that are singular along the z-axis, elsewhere they are regular. The total energy is found to increase with the strength of the Higgs field self-coupling constant λ. However the dipole separation and the magnetic dipole moment decrease with λ. This solution is non-BPS even in the BPS limit when the Higgs self-coupling constant vanishes. -- Highlights: •This one-half monopole can co-exist with a ’t Hooft–Polyakov monopole. •The magnetic charge of the one-half monopole and one monopole is of opposite sign. •This solution is non-BPS. •The net magnetic charge of the configuration is zero. •This solution upon Cho decomposition is only singular along the negative z-axis.

  9. Self-consistent field theory investigation of the behavior of hyaluronic acid chains in aqueous salt solutions

    NASA Astrophysics Data System (ADS)

    Nogovitsin, E. A.; Budkov, Yu. A.

    2012-04-01

    In this work we continue to develop a field-theoretic methodology, which combines the technique of Gaussian equivalent representation for the calculation of functional integrals with the continuous Gaussian thread model of flexible polymers for solving statistical-mechanical problems of polyelectrolyte solutions. We present new analytic expressions for the osmotic pressure, the potential of mean force, and the monomer-monomer pair distribution function, and employ them to investigate the structural and thermodynamic quantities of the polyelectrolyte system. We demonstrate the applicability of the method for systems of polyelectrolyte chains in which the monomers interact via a Yukawa-type pair potential. As a specific example, the present work focuses on aqueous solutions of hyaluronic acid with added salts NaCl and CaCl2. Hyaluronic acid is a high molecular weight linear polysaccharide, which has a multitude of roles in biological tissues. We conclude that the effect of sodium chloride and calcium chloride on the osmotic properties of hyaluronic acid solutions can be accounted for by their contributions to the ionic strength. Nevertheless, the effects of coiling and self-association can be stimulated in solution by added salt.

  10. Selective solid-phase extraction of alpha-tocopherol by functionalized ionic liquid-modified mesoporous SBA-15 adsorbent.

    PubMed

    Li, Min; Pham, Patrisha J; Pittman, Charles U; Li, Tingyu

    2008-10-01

    Ordered mesoporous adsorbents were prepared by physically grafting functionalized ionic liquids onto SBA-15 (a mesoporous siliceous substrate) using incipient wetness immersion method. These adsorbents were successfully applied to the selective extraction and separation of alpha-tocopherol (an isomer of vitamin E) from a model mixture of soybean oil deodorizer distillate. Various parameters affecting adsorption process such as adsorption time, the structures and loadings of ionic liquids, the adsorption isotherm, and the reusability of adsorbent were investigated using liquid-solid extraction. As high as 211 mg/g adsorbent of the adsorption capacity for alpha-tocopherol was obtained through the adsorption isotherm tests using [emim][Gly]/SBA-15 (functionalized ionic liquid 1-ethyl-3-methylimidazolium glycine which was physically coated on SBA-15) as the adsorbent, in which the functionalized ionic liquids contained the amino acid glycine as the anion. The adsorbent [emim][Gly]/SBA-15 also exhibited a very high adsorption selectivity for alpha-tocopherol. The extraction selectivity or the ratio of distribution coefficients between alpha-tocopherol and the major interference component glyceryl triundecanoate (K(d(alpha-tocopherol))/K(d(triglyceride))) was 10.5. The concentration of alpha-tocopherol was significantly increased from 15.6% in original feedstock solution that contained fatty acid methyl ester, triglyceride and alpha-tocopherol to 73.0% after stripping by diethyl ether. Five adsorbent recycle tests showed good reusability of the functionalized ionic liquid-modified mesoporous adsorbent. PMID:18845881

  11. Investigation on removal of malachite green using EM based compost as adsorbent.

    PubMed

    Bhagavathi Pushpa, T; Vijayaraghavan, J; Sardhar Basha, S J; Sekaran, V; Vijayaraghavan, K; Jegan, J

    2015-08-01

    The discarded materials from different sources can be utilized as effective materials in wastewater remediation. This proposed study was aimed mainly to investigate the possibility of Effective Microorganisms based compost (EMKC), which is derived from the kitchen solid waste, as a non-conventional low cost adsorbent for the removal of malachite green from aqueous solution. Batch experiments were carried out to evaluate the optimum operating parameters like pH (2-9), initial dye concentration (50-1000mg/L), adsorbent particle size (0.6-2.36mm) and adsorbent dosage (2-12g/L). EMKC recorded maximum uptake of 136.6mg/g of MG at pH 8, initial dye concentration 1000mg/L, adsorbent particle size 1.18mm and adsorbent dosage 4g/L. Two and three parameter adsorption models were employed to describe experimental biosorption isotherm data. The results revealed that the Sips model resulted in better fit than other models. The pseudo-first and -second order models were applied to describe kinetic data, of which the pseudo-second order described experimental data better with high correlation coefficient. This investigation suggested that EMKC could be an effective and low cost material for the removal of malachite green dye from aqueous solution. PMID:25938698

  12. Synthesis of novel aminated cellulose microsphere adsorbent for efficient Cr(VI) removal

    NASA Astrophysics Data System (ADS)

    Yu, Tianlin; Liu, Siqi; Xu, Min; Peng, Jing; Li, Jiuqiang; Zhai, Maolin

    2016-08-01

    A novel aminated cellulose microsphere adsorbent (CVN) was successfully prepared by radiation-induced graft polymerization of vinylbenzyl chloride (VBC) onto cellulose microsphere (CMS), followed by amination. Micro-FTIR, XPS and SEM confirmed the structure of CVN. The adsorption behavior of Cr(VI) onto CVN from solution was well fitted by the pseudo-second order kinetic model. The isothermal adsorption of Cr(VI) was observed at pH 4.68 with adsorption capacity of 129 mg/g in accordance with Langmuir thermal model, and the removal of Cr(VI) from solution could be 91% at a low amount (20 mg) of adsorbent. The best pH for adsorption of Cr(VI) was nearly 3.08, and with the increasing of temperature, the adsorption capacity of Cr(VI) increased. XPS analysis confirmed the adsorption mechanism of Cr(VI) was ion-exchange mechanism, while common co-ions such as Na+, Mg2+, Cu2+, Ca2+, Zn2+, Ni2+, Cl-, NO3- has no significant effect on the adsorption capacity of Cr(VI), and the Cr(VI) removal of 80% still could be obtained compared with that of fresh CVN adsorbent. Finally, spent CVN could be regenerated under 2 mol/L NaCl. The work indicated that aminated cellulose adsorbent could be prepared successfully by radiation-induced grafting and amination and CVN is a promising bio-adsorbent in the removing Cr(VI) from waste water.

  13. Improvement of cesium leaching resistance of solidified borate wastes with copper-ferrocyanide-vermiculite adsorbent

    SciTech Connect

    Huang, C.T.; Wu, G.

    1996-09-01

    Removal of cesium from deionized water, sea water, and lime water with copper ferrocyanide (CFC) and porous media including silica gel, bentonite, vermiculite, and zeolite were investigated; CFC and vermiculite were incorporated to prepare a compound adsorbent which was used to improve the Cs-leaching resistance of solidified borate wastes. It was shown that the Cs-removal efficiency by CFC is largely affected by pHs of the solutions, good cesium removal occurs in pHs ranged from 3 to 12 and the best from 7 to 10; the effect of Cs concentration is significantly only from lime water for Cs > 10{sup {minus}6} M at high pH and is insignificant from other solutions. Vermiculite and zeolite were shown to have better removal efficiency than silica gel and bentonite, and vermiculite was chosen to incorporate with CFC to make compound adsorbents because of its good compatibility with CFC. Compound adsorbents with different CFC contents were used as additives in the solidification of borate radwaste for improving the cesium leaching resistance of waste forms. Experimental results showed that the measured, cesium leaching index following ANSI/ANS 16.1, was increased from 7.96 to 9.76 by adding 0.25% of a compound adsorbent containing 20% CFC and 80% vermiculite, which indicated that the CFC-vermiculite compound adsorbent is very useful for improving cesium leaching resistance of the solidified borate radwastes.

  14. 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.

  15. Removal of lead and zinc ions from water by low cost adsorbents.

    PubMed

    Mishra, P C; Patel, R K

    2009-08-30

    In this study, activated carbon, kaolin, bentonite, blast furnace slag and fly ash were used as adsorbent with a particle size between 100 mesh and 200 mesh to remove the lead and zinc ions from water. The concentration of the solutions prepared was in the range of 50-100 mg/L for lead and zinc for single and binary systems which are diluted as required for batch experiments. The effect of contact time, pH and adsorbent dosage on removal of lead and zinc by adsorption was investigated. The equilibrium time was found to be 30 min for activated carbon and 3h for kaolin, bentonite, blast furnace slag and fly ash. The most effective pH value for lead and zinc removal was 6 for activated carbon. pH value did not effect lead and zinc removal significantly for other adsorbents. Adsorbent doses were varied from 5 g/L to 20 g/L for both lead and zinc solutions. An increase in adsorbent doses increases the percent removal of lead and zinc. A series of isotherm studies was undertaken and the data evaluated for compliance was found to match with the Langmuir and Freundlich isotherm models. To investigate the adsorption mechanism, the kinetic models were tested, and it follows second order kinetics. Kinetic studies reveals that blast furnace slag was not effective for lead and zinc removal. The bentonite and fly ash were effective for lead and zinc removal. PMID:19299083

  16. Free-energy analysis of lysozyme-triNAG binding modes with all-atom molecular dynamics simulation combined with the solution theory in the energy representation

    NASA Astrophysics Data System (ADS)

    Takemura, Kazuhiro; Burri, Raghunadha Reddy; Ishikawa, Takeshi; Ishikura, Takakazu; Sakuraba, Shun; Matubayasi, Nobuyuki; Kuwata, Kazuo; Kitao, Akio

    2013-02-01

    We propose a method for calculating the binding free energy of protein-ligand complexes using all-atom molecular dynamics simulation combined with the solution theory in the energy representation. Four distinct modes for the binding of tri-N-acetyl-D-glucosamine (triNAG) to hen egg-white lysozyme were investigated, one from the crystal structure and three generated by docking predictions. The proposed method was demonstrated to be used to distinguish the most plausible binding mode (crystal model) as the lowest binding energy mode.

  17. Hydrodynamic impact of a system with a single elastic mode I : theory and generalized solution with an application to an elastic airframe

    NASA Technical Reports Server (NTRS)

    Mayo, Wilbur L

    1952-01-01

    Solutions of impact of a rigid prismatic float connected by a massless spring to a rigid upper mass are presented. The solutions are based on hydrodynamic theory which has been experimentally confirmed for a rigid structure. Equations are given for defining the spring constant and the ratio of the sprung mass to the lower mass so that the two-mass system provides representation of the fundamental mode of an airplane wing. The forces calculated are more accurate than the forces which would be predicted for a rigid airframe since the effect of the fundamental mode on the hydrodynamic force is taken into account. In a comparison of the theoretical data with data for a severe flight-test landing impact, the effect of the fundamental mode on the hydrodynamic force is considered and response data are compared with experimental data.

  18. Task reports on developing techniques for scattering by 3D composite structures and to generate new solutions in diffraction theory using higher order boundary conditions

    NASA Technical Reports Server (NTRS)

    Volakis, John L.

    1991-01-01

    There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. A Fourier series expansion of the vector electric and magnetic fields is employed to reduce the dimensionality of the system, and an exact boundary condition is employed to terminate the mesh. The mesh termination boundary is chosen such that it leads to convolutional boundary operators for low O(n) memory demand. Second, rigorous uniform geometrical theory of diffraction (UTD) diffraction coefficients are presented for a coated convex cylinder simulated with generalized impedance boundary conditions. Ray solutions are obtained which remain valid in the transition region and reduce uniformly those in the deep lit and shadow regions. A uniform asymptotic solution is also presented for observations in the close vicinity of the cylinder.

  19. Interpretation of leaching data for cementitious waste forms using analytical solutions based on mass transport theory and empiricism

    SciTech Connect

    Spence, R.D.; Godbee, H.W.; Tallent, O.K.; McDaniel, E.W.; Nestor, C.W.

    1991-01-01

    Despite the demonstrated importance of diffusion control in leaching, other mechanisms have been observed to play a role and leaching from porous solid bodies is not simple diffusion. Only simple diffusion theory has been developed well enough for extrapolation, as yet. The well developed diffusion theory, used in data analysis by ANSI/ANS-16.1 and the NEWBOX program, can help in trying to extrapolate and predict the performance of solidified waste forms over decades and centuries, but the limitations and increased uncertainty must be understood in so doing. Treating leaching as a semi-infinite medium problem, as done in the Cote model, results in simpler equations, but limits, application to early leaching behavior when less than 20% of a given component has been leached. 18 refs., 2 tabs.

  20. Molecular Theories of Polymer Nanocomposites

    SciTech Connect

    Hall, Lisa M; Jayaraman, Arthi; Schweizer, Kenneth S

    2010-01-01

    Significant progress towards the development of microscopic predictive theories of the equilibrium structure, polymer-mediated interactions, and phase behavior of polymer nanocomposites has been made recently based on liquid state integral equation, density functional, and self-consistent mean field approaches. The basics of these three theoretical frameworks are summarized, and selected highlights of their recent applications discussed for spherical, nonspherical, and polymer-grafted nanoparticles dissolved in athermal and adsorbing concentrated solutions and homopolymer melts. The role of nanoparticle size, volume fraction, and interfacial cohesive interactions is emphasized, especially with regards to their influence on filler dispersion and spatial ordering via entropic depletion attraction, polymer adsorption-mediated steric stabilization, and local bridging of nanoparticles. Some of the many remaining theoretical challenges and open fundamental questions are summarized.