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Sample records for strong adsorption sites

  1. Strong and Selective Adsorption of Lysozyme on Graphene Oxide

    Science.gov (United States)

    2015-01-01

    Biosensing methods and devices using graphene oxide (GO) have recently been explored for detection and quantification of specific biomolecules from body fluid samples, such as saliva, milk, urine, and serum. For a practical diagnostics application, any sensing system must show an absence of nonselective detection of abundant proteins in the fluid matrix. Because lysozyme is an abundant protein in these body fluids (e.g., around 21.4 and 7 μg/mL of lysozyme is found in human milk and saliva from healthy individuals, and more than 15 or even 100 μg/mL in patients suffering from leukemia, renal disease, and sarcoidosis), it may interfere with detections and quantification if it has strong interaction with GO. Therefore, one fundamental question that needs to be addressed before any development of GO based diagnostics method is how GO interacts with lysozyme. In this study, GO has demonstrated a strong interaction with lysozyme. This interaction is so strong that we are able to subsequently eliminate and separate lysozyme from aqueous solution onto the surface of GO. Furthermore, the strong electrostatic interaction also renders the selective adsorption of lysozyme on GO from a mixture of binary and ternary proteins. This selectivity is confirmed by sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE), fluorescence spectroscopy, and UV–vis absorption spectroscopy. PMID:24684375

  2. How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?

    Science.gov (United States)

    Rungnim, Chompoonut; Chanajaree, Rungroj; Rungrotmongkol, Thanyada; Hannongbua, Supot; Kungwan, Nawee; Wolschann, Peter; Karpfen, Alfred; Parasuk, Vudhichai

    2016-04-01

    The adsorption of nucleobase-analog anticancer drugs (fluorouracil, thioguanine, and mercaptopurine) on a graphene flake (C54H18) was investigated by shifting the site at which adsorption occurs from one end of the sheet to the other end. The counterpoise-corrected M06-2X/cc-pVDZ binding energies revealed that the binding stability decreases in the sequence thioguanine > mercaptopurine > fluorouracil. We found that adsorption near the middle of the sheet is more favorable than adsorption near the edge due to the edge effect. This edge effect is stronger for the adsorption of thioguanine or mercaptopurine than for fluorouracil adsorption. However, the edge effect reduces the binding energy of the drug to the flake by only a small amount, <5 kcal/mol, depending on the adsorption site and the alignment of the drug at this site.

  3. Monte Carlo simulation of water adsorption in hydrophobic MFI zeolites with hydrophilic sites.

    Science.gov (United States)

    Ahunbay, M Göktuğ

    2011-04-19

    The effect of strong and weak hydrophilic sites, Al atoms with associated extraframework Na cations and silanol nests, respectively, in high-silica MFI zeolites on water adsorption was investigated using Monte Carlo simulations. For this purpose, a new empirical model to represent potential energy interactions between water molecules and the MFI framework was developed, which reproduced the hydrophobic characteristics of a siliceous MFI-type zeolite, silicalite-1, with both the vapor-phase adsorption isotherm and heats of adsorption at 298 K being in good agreement with experimental data. The proposed model is also compatible with previous hydrocarbon potential models and can be used in the adsorption simulations of VOC-water mixtures. Adsorption simulations revealed that strongly hydrophilic Al sites in Na-ZSM-5 zeolites coordinate two water molecules per site at low coverage, which promotes water clustering in the vicinity of these sites. However, weakly hydrophilic silanol nests in silicalite-1 are in coordination with a single water molecule per site, which does not affect the adsorption capacity significantly as expected. However, even in the presence of 0.125 silanol nest per unit cell, the increase in the heat of adsorption at low coverage is drastic. © 2011 American Chemical Society

  4. Quaternized dimethylaminoethyl methacrylate strong base anion exchange fibers for As(V) adsorption

    International Nuclear Information System (INIS)

    Kavaklı, Cengiz; Akkaş Kavaklı, Pınar; Turan, Burcu Dila; Hamurcu, Aslı; Güven, Olgun

    2014-01-01

    N,N-Dimethylaminoethyl methacrylate (DMAEMA) grafted polyethylene/polypropylene (PE/PP) nonwoven fibers (DMAEMA-g-PE/PP) was prepared by radiation-induced graft polymerization. DMAEMA graft chains on nonwoven fibers were quaternized with dimethyl sulfate solution for the preparation of strong base anion exchange fibers (QDMAEMA-g-PE/PP). Fiber structures were characterized by FTIR, XPS and SEM techniques. The effect of solution pH, contact time, initial As(V) ion concentration and coexisting ions on the As(V) adsorption capacity of the QDMAEMA-g-PE/PP fibers were investigated by performing batch adsorption experiments. The adsorption of As(V) by QDMAEMA-g-PE/PP fibers was found to be independent on solution pH in the range 4.00–10.00. Kinetic experiments show that the As(V) adsorption rate was rapid and As(V) adsorption follows pseudo second-order kinetic model. As(V) adsorption equilibrium data were analyzed using Langmuir and Freundlich adsorption isotherm model equations. Langmuir and Freundlich adsorption isotherm models fitted the experimental data well. The maximum adsorption capacity (q max ) calculated from Langmuir isotherm was found to be 83.33 mg As(V)/g polymer at pH 7.00. The adsorbent was used for three cycles without significant loss of adsorption capacity. The adsorbed As(V) ions were desorbed effectively by a 0.1 M NaOH solution. - Highlights: • QDMAEMA-g-PE/PP fibers have high adsorption capacity for As(V) ions. • Adsorption of As(V) is independent on the solution pH over a wide range (4−10). • As(V) adsorption rate of QDMAEMA-g-PE/PP fibers is considerably fast. • The maximum adsorption capacity (q max ) was found to be 83.33 mg As(V)/g polymer

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

    Science.gov (United States)

    Guo, Zhanjing; Liu, Xiongmin; Huang, Hongmiao

    2015-01-01

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

  6. Dispersion of Co/CNTs via strong electrostatic adsorption method: Thermal treatment effect

    Energy Technology Data Exchange (ETDEWEB)

    Akbarzadeh, Omid, E-mail: omid.akbarzadeh63@gmail.com; Abdullah, Bawadi, E-mail: bawadi-abdullah@petronas.com.my; Subbarao, Duvvuri, E-mail: duvvuri-subbarao@petronas.com.my [Department of Chemical Engineering, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia); Zabidi, Noor Asmawati Mohd, E-mail: noorasmawati-mzabidi@petronas.com.my [Department of Fundamental and Applied Sciences, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 31750 Tronoh, Perak (Malaysia)

    2015-07-22

    The effect of different thermal treatment temperature on the structure of multi-walled carbon nanotubes (MWCNTs) and Co particle dispersion on CNTs support is studied using Strong electrostatic adsorption (SEA) method. The samples tested by N{sub 2}-adsorption, field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM). N{sub 2}-adsorption results showed BET surface area increased using thermal treatment and TEM images showed that increasing the thermal treatment temperature lead to flaky CNTs and defects introduced on the outer surface and Co particle dispersion increased.

  7. In vitro adsorption revealing an apparent strong interaction between endophyte Pantoea agglomerans YS19 and host rice.

    Science.gov (United States)

    Miao, Yuxuan; Zhou, Jia; Chen, Cuicui; Shen, Delong; Song, Wei; Feng, Yongjun

    2008-12-01

    Pantoea (formerly Enterobacter) agglomerans YS19 is a dominant diazotrophic endophyte isolated from rice (Oryza sativa cv. Yuefu) grown in a temperate-climate region in west Beijing, China. In vitro adsorption and invasion of YS19 on host plant root were studied in this research. Adsorption of YS19 on rice seedling roots closely resembled the Langmuir adsorption and showed a higher adsorption quantity than the control strains Paenibacillus polymyxa WY110 (a rhizospheric bacterium from the same rice cultivar) and Escherichia coli HB101 (a general model bacterium). Adsorption dynamics study revealed high rates and a long duration of the YS19-rice root adsorption process. Adsorption of YS19 was mainly observed on the root hair, though which it enters the plant. This in vitro adsorption study revealed an apparent strong interaction between YS19 and rice at the early endophyte-host recognition stage.

  8. Strong Purifying Selection at Synonymous Sites in D. melanogaster

    Science.gov (United States)

    Lawrie, David S.; Messer, Philipp W.; Hershberg, Ruth; Petrov, Dmitri A.

    2013-01-01

    Synonymous sites are generally assumed to be subject to weak selective constraint. For this reason, they are often neglected as a possible source of important functional variation. We use site frequency spectra from deep population sequencing data to show that, contrary to this expectation, 22% of four-fold synonymous (4D) sites in Drosophila melanogaster evolve under very strong selective constraint while few, if any, appear to be under weak constraint. Linking polymorphism with divergence data, we further find that the fraction of synonymous sites exposed to strong purifying selection is higher for those positions that show slower evolution on the Drosophila phylogeny. The function underlying the inferred strong constraint appears to be separate from splicing enhancers, nucleosome positioning, and the translational optimization generating canonical codon bias. The fraction of synonymous sites under strong constraint within a gene correlates well with gene expression, particularly in the mid-late embryo, pupae, and adult developmental stages. Genes enriched in strongly constrained synonymous sites tend to be particularly functionally important and are often involved in key developmental pathways. Given that the observed widespread constraint acting on synonymous sites is likely not limited to Drosophila, the role of synonymous sites in genetic disease and adaptation should be reevaluated. PMID:23737754

  9. Adsorption Behavior of Charge Isoforms of Monoclonal Antibodies on Strong Cation Exchangers.

    Science.gov (United States)

    Steinebach, Fabian; Wälchli, Ruben; Pfister, David; Morbidelli, Massimo

    2017-12-01

    In this work, the adsorption behavior of the different charge isoforms of the same monoclonal antibody (mAb) on strong cation-exchange resins is analyzed. While charge isoforms of the same antibody mainly differ in their effective charge, the similar structure and size allows developing a simplified model, which describes the adsorption behavior of mAb charge isoforms independently of the number of isoforms with only four parameters. In contrast to classical model-based descriptions of the adsorption isotherm, the proposed work enables retrieving some physical meaning in the definition of the model parameters. These model parameters are determined for several resin-antibody combinations. Thereby it is found that for mAbs on commercial cation exchangers an effective resin charge density of 0.22 ± 0.08 mmol mL -1 of solid phase is used for protein binding, which was found to be independent of the absolute resin charge density measured by titration. The presented results help to understand the adsorption behavior of mAbs on cation-exchangers, which is applicable both for the isolation of the main charge isoform or for preserving a certain charge isoform pattern during the polishing processes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Quantitative imaging of cation adsorption site densities in undisturbed soil

    Science.gov (United States)

    Keck, Hannes; Strobel, Bjarne W.; Gustafsson, Jon-Petter; Koestel, John

    2017-04-01

    The vast majority of present soil system models assume a homogeneous distribution and accessibility of cation adsorption sites (CAS) within soil structural units like e.g. soil horizons. This is however in conflict with several recent studies finding that CAS in soils are not uniformly but patchily distributed at and below the cm-scale. It is likely that the small-scale distribution of CAS has significant impact on the performance of these models. However, systematic approaches to map CAS densities in undisturbed soil with 3-D resolution that could lead to respective model improvements are still lacking. We therefore investigated the 3-D distribution of the CAS in undisturbed soils using X-ray scanning and barium ions as a contrast agent. We appraised the validity of the approach by comparing X-ray image-derived cation exchange coefficients (CEC) with ones obtained using the ammonium acetate method. In the process, we evaluated whether there were larger CAS concentrations at aggregate and biopore boundaries as it is often hypothesized. We sampled eight small soil cores (approx. 10 ccm) from different locations with contrasting soil texture and organic matter contents. The samples were first saturated with a potassium chloride solution (0.1 mol per liter), whereupon a 3-D X-ray image was taken. Then, the potassium chloride solution was flushed out with a barium chloride solution (0.3 mol per liter) with barium replacing the potassium from the CAS due to its larger exchange affinity. After X-ray images as well as electrical conductivity in the effluent indicated that the entire sample had been saturated with the barium chloride, the sample was again rinsed using the potassium chloride solution. When the rinsing was complete a final 3-D X-ray image was acquired. The difference images between final and initial 3-D X-ray images were interpreted as depicting the adsorbed barium as the density of barium exceeds the one of potassium by more than 2 times. The X-ray image

  11. Endangerment of cultural heritage sites by strong rain

    Science.gov (United States)

    Krauß, Thomas; Fischer, Peter

    2017-09-01

    Due to climate change extreme weather conditions become more and more frequent in the last years. Especially in Germany nearly every year a large flood event happens. Most of these events are caused by strong rain. There are at most two causes for these floodings: The first is locally strong rain in the area of damage, the second happens at damage sites located near confluxes and strong rain in the upper stream areas of the joining rivers. The amount of damage is often strongly correlated with unreasonable designation of new construction in such endangered regions. Our presented study is based on an earlier project together with a German insurance company. In this project we analyzed correlations of geographical settings with the insurance data of flood damages over ten years. The result of this study was a strong relation of the terrain with the amount and the probability of damages. Further investigations allow us to derive a system for estimating potential endangerment due to strong rain just from suitable digital terrain models (DTMs). In the presented study we apply this method to different types of cultural heritage (CH) sites in Germany and other parts of the world to detect which type of CH sites were build with potential endangerment of strong rain events in mind and which ones are prone to such events.

  12. Alcohol ethoxylate mixtures in marine sediment: Competition for adsorption sites affects the sorption behaviour of individual homologues

    International Nuclear Information System (INIS)

    Droge, Steven T.J.; Hermens, Joop L.M.

    2010-01-01

    Mineral surfaces form the main sorption phase for alcohol ethoxylates (AEs) in marine sediment. Competition for adsorption sites is investigated for marine sediment and kaolinite clay using simple mixtures of AE homologues. For both sorbents, adsorption sites on mineral surfaces can be effectively blocked by an AE homologue with the strongest adsorption affinity. The strongly adsorbed AE, however, forms a second sorption phase to which weakly adsorbing AE will sorb, forming bilayers. An extended dual-mode model accounts for competition effects, while still based on sorption properties of individual compounds. Competition effects become apparent when total adsorbed concentrations reach ∼10% of the adsorption capacity. Deviations from individual sorption isotherms depend on affinity constants and dissolved homologue composition. Competition will not often occur in contaminated field sediments, with AEs concentrations usually far below the adsorption capacity, but will affect sorption studies, sediment toxicity tests or applications with nonionic surfactant mixtures. - Competition for adsorption sites on mineral surfaces in marine sediment is demonstrated and modeled for simple mixtures of nonionic surfactants

  13. A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

    Science.gov (United States)

    Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R C; Stack, Andrew G; Riman, Richard; Anderko, Andre; Navrotsky, Alexandra; Bryantsev, Vyacheslav S

    2017-03-15

    Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J. Phys. Chem. C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. In this work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [101[combining macron]0] > [101[combining macron]1] > [101[combining macron]2] > [0001] > [112[combining macron]2] > [101[combining macron]4] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce 3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Due to similar water adsorption energies on bastnäsite [101[combining macron]1] and calcite [101[combining macron]4] surfaces, the design of collector molecules that selectively bind to

  14. Surface complexation modeling of uranyl adsorption on corrensite from the Waste Isolation Pilot Plant Site

    International Nuclear Information System (INIS)

    Park, Sang-Won; Leckie, J.O.; Siegel, M.D.

    1995-09-01

    Corrensite is the dominant clay mineral in the Culebra Dolomite at the Waste Isolation Pilot Plant. The surface characteristics of corrensite, a mixed chlorite/smectite clay mineral, have been studied. Zeta potential measurements and titration experiments suggest that the corrensite surface contains a mixture of permanent charge sites on the basal plane and SiOH and AlOH sites with a net pH-dependent charge at the edge of the clay platelets. Triple-layer model parameters were determined by the double extrapolation technique for use in chemical speciation calculations of adsorption reactions using the computer program HYDRAQL. Batch adsorption studies showed that corrensite is an effective adsorbent for uranyl. The pH-dependent adsorption behavior indicates that adsorption occurs at the edge sites. Adsorption studies were also conducted in the presence of competing cations and complexing ligands. The cations did not affect uranyl adsorption in the range studied. This observation lends support to the hypothesis that uranyl adsorption occurs at the edge sites. Uranyl adsorption was significantly hindered by carbonate. It is proposed that the formation of carbonate uranyl complexes inhibits uranyl adsorption and that only the carbonate-free species adsorb to the corrensite surface. The presence of the organic complexing agents EDTA and oxine also inhibits uranyl sorption

  15. NH3 adsorption on the Lewis and Bronsted acid sites of MoO3 (0 1 0) surface: A cluster DFT study

    Science.gov (United States)

    Yan, Zhifeng; Fan, Junyan; Zuo, Zhijun; Li, Zhe; Zhang, Jinshan

    2014-01-01

    The adsorption of NH3 on the Lewis and Bronsted acid sites of MoO3 (0 1 0) surface has been investigated based on the density functional theory (DFT) method using the clusters models. The calculated results indicate that NH3 could strongly adsorb on both the Lewis and Bronsted acid sites in the form of NH3 species and NH4+ respectively, whereas the adsorption on the Lewis acid site is found to be more favorable energetically than that on the Bronsted acid site. For the Lewis acid site Mulliken population analysis shows a donation of lone pairs from NH3 to the surface and activation of N-H bond. The overlaps of N-s, N-p and Mo-d orbitals suggest the strong interaction between N and Mo atoms. For the Bronsted acid site N-H bond is also activated by the formation of NH4+ species. The hybridizations between H and O atoms as well as N and H atoms are the major reasons for strong chemical adsorption of NH3 and the existence of NH4+ species, which partly attributed to the presence of N-H… O hydrogen bonds. Furthermore, the formation of a second Lewis acid site at adjacent or diagonal site results in slight changes of adsorption stability, structural changes and charge redistributions, suggesting its small influence on NH3 adsorption.

  16. Radiochemical study of Re/W adsorption behavior on a strongly basic anion exchange resin

    Energy Technology Data Exchange (ETDEWEB)

    Gott, Matthew D. [Los Alamos National Laboratory, Los Alamos, NM (United States). Chemistry Div.; Missouri Univ., Columbia, MO (United States). Dept. of Chemistry; Ballard, Beau D.; Redman, Lindsay N. [Los Alamos National Laboratory, Los Alamos, NM (United States). Chemistry Div.; and others

    2014-07-01

    Rhenium-186g is a radionuclide with a high potential for therapeutic applications. It emits therapeutic β{sup -} particles accompanied by low energy γ-rays, which allows for in-vivo tracking of the radiolabeled compound and dosimetry estimates. The current reactor production pathway {sup 185}Re(n,γ){sup 186g}Re produces low specific activity {sup 186g}Re, thereby limiting its therapeutic application. Work is underway to develop an accelerator-based, charged particle induced production method for high specific activity {sup 186g}Re from targets of enriched {sup 186}W. To optimize the chemical {sup 186g}Re recovery method, batch studies have been performed to characterize the adsorption behavior of Re and W on a strongly basic anion exchange resin. An in-depth physicochemical profile was developed for the interaction of Re with resin material, which showed the reaction to be endothermic and spontaneous. Basic (NaOH) and acidic (HNO{sub 3}) matrices were used to determine the equilibrium distribution coefficients for Re and W. The resin exhibits the best affinity for Re at slightly basic conditions and little affinity above moderately acidic concentrations. Tungsten has low affinity for the resin above moderately basic concentrations. A study was performed to examine the effect of W concentration on Re adsorption, which showed that even a high ionic WO{sub 4}{sup 2-} strength of up to 1.9 mol kg{sup -1} does not significantly compromise ReO{sub 4}{sup -} retention on the resin. (orig.)

  17. Study of Adsorption Property of Ga(III) onto Strongly Basic Resin for Ga Extraction from Bayer Liquor

    Science.gov (United States)

    Zhao, Zhuo; Yang, Yongxiang; Lu, Hao; Hua, Zhongsheng; Ma, Xiaoling

    Ion-exchange is the main technology used in industry for gallium recovery from Bayer liquor, the largest gallium production resource. However, the co-extraction of vanadium and the degradation of resins are the major issues. Further investigations related to fundamental theory are needed. This paper reports the study of the adsorption properties of a strongly basic resin having a combination of one =NOH group and another active group -NH2 for Ga(III) extraction. The influence of operational conditions such as contact time, initial Ga(III) concentration and temperature on Ga(III) adsorption were extensively investigated. The results revealed that the resin has high adsorption capacity and Ga(III) selectivity. The optimal adsorption condition was obtained at temperatures of 40-50°C and contact time of 40-60 min. The Ga(III) adsorption data on the resin fit well with the pseudo second-order kinetics. Langmuir and Freundlich models were used to describe Ga(III) adsorption isotherms on the resin.

  18. Preferred hydrogen adsorption sites in various MOFs--a comparative computational study.

    Science.gov (United States)

    Fischer, Michael; Hoffmann, Frank; Fröba, Michael

    2009-10-19

    Force-field based grand-canonical Monte Carlo simulations are employed to predict the hydrogen adsorption properties of seven structurally different MOFs. The performance of different parameter sets is assessed by comparison with experimental data, and the capabilities and limitations of the methodology are critically discussed, with a particular emphasis on systems with unsaturated metal sites. In addition to adsorption isotherms and isosteric heats of adsorption, the preferred adsorption sites are obtained from a detailed analysis of the calculated hydrogen density fields. Where possible, these positions are compared to the results of neutron diffraction experiments. This study highlights the capabilities of computational methods to identify the structural features which are most favourable for hydrogen adsorption, providing valuable implications for the synthesis of novel MOFs.

  19. Adsorption of arsenic by iron rich precipitates from two coal mine drainage sites on the West Coast of New Zealand

    International Nuclear Information System (INIS)

    Rait, R.; Trumm, D.; Pope, J.; Craw, D.; Newman, N.; MacKenzie, H.

    2010-01-01

    Dissolved As can be strongly adsorbed to fine grained Fe(III) minerals such as hydroxides, oxyhydroxides and hydroxysulphates. Therefore precipitates that form during neutralisation or treatment of acid mine drainage have potential to be useful for treatment of As-contaminated water because acid mine drainage is often Fe rich. We tested the adsorption properties of Fe(III) rich precipitates from two West Coast coal mines with As-contaminated water from an historic gold ore processing site near Reefton. Precipitates were collected from distinctly different settings, an active acid mine drainage treatment plant at Stockton mine and the neutralisation/oxidation zone of acid mine drainage discharge at the abandoned Blackball Coal Mine. The two mine sites produce precipitates with different compositions and mineralogy. Arsenic adsorption onto precipitates from each site was determined in batch and column tests under laboratory conditions. Batch experiments indicate As adsorption occurs rapidly during the first 5 h and reaches equilibrium after 24 h. At equilibrium, and for a dosing ratio of 50 g of precipitate per litre of water, As concentrations decreased from 99 mg/L to 0.0080 mg/L with precipitates from Stockton and to 0.0017 mg/L with precipitates from Blackball. Arsenic adsorption capacity is up to 12 mg/g on precipitates from Stockton sludge and 74 mg/g on precipitates from Blackball. The Blackball precipitate adsorbs more As than precipitates from Stockton which is probably due to the higher Fe oxide content but pH and surface structure could also play a role. The column experiment confirmed that adsorption of As from a continuous waste stream onto these precipitates is possible, and that passive remediation using this waste product mixed with gravel to enhance permeability could be a viable approach at As-contaminated mine sites. (author). 56 refs., 10 figs., 6 tabs.

  20. Site competition on metal surfaces: an electron spectroscopic study of sequential adsorption on W(110)

    International Nuclear Information System (INIS)

    Steinkilberg, M.; Menzel, D.

    1977-01-01

    Using UPS and XPS, the sequential adsorption of hydrogen + carbon monoxide, and of hydrogen + oxygen, on W(110) has been studied at room temperature. Adsorption of CO on a H-covered surface is rapid and leads to total displacement of hydrogen. The resulting CO layer however, is different from that formed on the clean surface under identical conditions, in that it consists of a higher percentage of virgin CO, while considerably more β-CO forms on the clean surface. Oxygen does not adsorb on a H-covered surface, nor displace hydrogen. It is concluded that hydrogen most probably occupies the same sites utilized by dissociative adsorption of CO and oxygen, while virgin CO can also occupy different sites; its adsorption can thus lead to interactional weakening of the H-surface bond. (Auth.)

  1. Synthesis of hollow ZrO2 mesopores microspheres with strong adsorption capability by the yeast bio-template route.

    Science.gov (United States)

    Yang, Xiaohui; Song, Xiuqin; Wei, Yu; Wei, Wei; Hou, Lixue; Fan, Xiaojuan

    2011-05-01

    In this work, cage-like ZrO2 and hollow ZrO2 microspheres with high surface area and strong adsorption capability were successfully synthesized by microwave- ethanol-thermal method using yeasts as bio-template. XRD, SEM, EDS and BET were used to characterize the products. The results show that these micropheres have a size of about 2-3 microm and are composed by ZrO2 particles of 30-40 nm. The maximum specific surface area of them can reach to 384.780 m2/g and there are presences of the inhomogeneous mesopores. Moreover, the template can be removed and tetragonal phase ZrO2 can be obtained without using calcinations, which greatly simplifies the experimental procedure. We also studied the adsorption capability of cage-like ZrO2 and hollow ZrO2 microspheres to methyl orange, the highest adsorption percent was up to 99.5%. The adsorption isotherm conforms to Freundlich equation.

  2. Adsorption

    Directory of Open Access Journals (Sweden)

    Sushmita Banerjee

    2017-05-01

    Full Text Available Application of saw dust for the removal of an anionic dye, tartrazine, from aqueous solutions has been investigated. The experiments were carried out in batch mode. Effect of the parameters such as pH, initial dye concentration and temperature on the removal of the dye was studied. Equilibrium was achieved in 70 min. Maximum adsorption of dye was achieved at pH 3. Removal percent was found to be dependent on the initial concentration of dye solution, and maximum removal was found to be 97% at 1 mg/L of tartrazine. The removal increases from 71% to 97% when the initial concentration of dye solution decreases from 15 mg/L to 1 mg/L. The equilibrium adsorption data were analyzed by Langmuir, Freundlich, Temkin and Dubinin–Radushkevich isotherm models. The (Langmuir adsorption capacity of the adsorbent is found to be 4.71 mg/g at 318 K. Kinetic modeling of the process of removal was carried out and the process of removal was found to follow a pseudo second order model and the value of rate constant for adsorption process was calculated as 2.7 × 10−3 g mg−1 min−1 at 318 K. The thermodynamic parameters such as change in free energy (ΔG°, enthalpy (ΔH° and entropy (ΔS° were determined and the negative values of ΔG° indicated that the process of removal was spontaneous at all values of temperatures. Further, the values of ΔH° indicated the endothermic nature of the process of removal.

  3. Spectroscopic link between adsorption site occupation and local surface chemical reactivity

    DEFF Research Database (Denmark)

    Baraldi, A.; Lizzit, S.; Comelli, G.

    2004-01-01

    rules, from which adsorption sites are directly determined. Theoretical calculations rationalize the results for transition metal surfaces in terms of the energy shift of the d-band center of mass and this proves that adsorbate-induced SCL shifts provide a spectroscopic measure of local surface...

  4. Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics

    International Nuclear Information System (INIS)

    Suzuki, Kimichi; Kayanuma, Megumi; Tachikawa, Masanori; Ogawa, Hiroshi; Nishihara, Hirotomo; Kyotani, Takashi; Nagashima, Umpei

    2011-01-01

    Research highlights: → The stable hydrogen adsorption sites on C 36 H 12 were evaluated at 300 K using path integral molecular dynamics. → In the static MO calculation and conventional MD simulation, five stable adsorption sites of hydrogen atom were found. → In path integral simulation, only four stable adsorption sites were obtained. → The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials. - Abstract: To settle the hydrogen adsorption sites on buckybowl C 36 H 12 , which is picked up from zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under semi-empirical PM3 method. In the static PM3 calculation and classical simulation the five stable adsorption sites of hydrogen atom are optimized inside a buckybowl C 36 H 12 , which are labeled as α-, β 1 -, β 2 -, γ-, and δ-carbons from edge to innermost carbon. In PIMD simulation, meanwhile, stable adsorption site is not appeared on δ-carbon, but on only α-, β 1 -, β 2 -, and γ-carbons. This result is due to the fact that the adsorbed hydrogen atom can easily go over the barrier for hydrogen transferring from δ- to β 1 -carbons by thermal and nuclear quantum fluctuations. The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials.

  5. The nano-bio interface mapped by oxidative footprinting of the adsorption sites of myoglobin.

    Science.gov (United States)

    Devineau, Stéphanie; Mathé, Christelle; Legros, Véronique; Gonnet, Florence; Daniel, Régis; Renault, Jean Philippe; Pin, Serge

    2014-12-01

    Oxidative footprinting has been used to study the structure of macromolecular assemblies such as protein-protein and protein-ligand complexes. We propose a novel development of this technique to probe the protein corona that forms at the surface of nanoparticles in any biological medium. Indeed, very few techniques allow studying this interface at the molecular and residue level. Based on hydroxyl radical-mediated oxidation of proteins and analysis by nanoscale liquid chromatography coupled to tandem mass spectrometry (nanoLC-MS/MS), two sites of adsorption of myoglobin on silica nanoparticles are identified. This method gives new insights in the understanding of protein adsorption on nanomaterials.

  6. High-resolution insight into the competitive adsorption of heavy metals on natural sediment by site energy distribution.

    Science.gov (United States)

    Huang, Limin; Jin, Qiang; Tandon, Puja; Li, Aimin; Shan, Aidang; Du, Jiajie

    2018-04-01

    Investigating competitive adsorption on river/lake sediments is valuable for understanding the fate and transport of heavy metals. Most studies have studied the adsorption isotherms of competitive heavy metals, which mainly comparing the adsorption information on the same concentration. However, intrinsically, the concentration of each heavy metal on competitive adsorption sites is different, while the adsorption energy is identical. Thus, this paper introduced the site energy distribution theory to increase insight into the competitive adsorption of heavy metals (Cu, Cd and Zn). The site energy distributions of each metal with and without other coexisting heavy metals were obtained. It illustrated that site energy distributions provide much more information than adsorption isotherms through screening of the full energy range. The results showed the superior heavy metal in each site energy area and the influence of competitive metals on the site energy distribution of target heavy metal. Site energy distributions can further help in determining the competitive sites and ratios of coexisting metals. In particular, in the high-energy area, which has great environmental significance, the ratios of heavy metals in the competitive adsorption sites obtained for various competitive systems were as follows: slightly more than 3:1 (Cu-Cd), slightly less than 3:1 (Cu-Zn), slightly more than 1:1 (Cd-Zn), and nearly 7:2:2 (Cu-Cd-Zn). The results from this study are helpful to deeply understand competitive adsorption of heavy metals (Cu, Cd, Zn) on sediment. Therefore, this study was effective in presenting a general pattern for future reference in competitive adsorption studies on sediments. Copyright © 2018 Elsevier Ltd. All rights reserved.

  7. Rheology of Confined Polymer Melts under Shear Flow : Strong Adsorption Limit

    NARCIS (Netherlands)

    Subbotin, A.; Manias, E.; Hadziioannou, G.; Brinke, G. ten

    1995-01-01

    The dynamics of a confined polymer melt between strong adsorbing surfaces is considered theoretically. In particular the influence of bridging on the theological behavior is investigated. It is shown that the bridges are very important for small enough shear velocities. Several regimes of

  8. Quantitative imaging of the 3-D distribution of cation adsorption sites in undisturbed soil

    Science.gov (United States)

    Keck, Hannes; Strobel, Bjarne W.; Petter Gustafsson, Jon; Koestel, John

    2017-10-01

    Several studies have shown that the distribution of cation adsorption sites (CASs) is patchy at a millimetre to centimetre scale. Often, larger concentrations of CASs in biopores or aggregate coatings have been reported in the literature. This heterogeneity has implications on the accessibility of CASs and may influence the performance of soil system models that assume a spatially homogeneous distribution of CASs. In this study, we present a new method to quantify the abundance and 3-D distribution of CASs in undisturbed soil that allows for investigating CAS densities with distance to the soil macropores. We used X-ray imaging with Ba2+ as a contrast agent. Ba2+ has a high adsorption affinity to CASs and is widely used as an index cation to measure the cation exchange capacity (CEC). Eight soil cores (approx. 10 cm3) were sampled from three locations with contrasting texture and organic matter contents. The CASs of our samples were saturated with Ba2+ in the laboratory using BaCl2 (0.3 mol L-1). Afterwards, KCl (0.1 mol L-1) was used to rinse out Ba2+ ions that were not bound to CASs. Before and after this process the samples were scanned using an industrial X-ray scanner. Ba2+ bound to CASs was then visualized in 3-D by the difference image technique. The resulting difference images were interpreted as depicting the Ba2+ bound to CASs only. The X-ray image-derived CEC correlated significantly with results of the commonly used ammonium acetate method to determine CEC in well-mixed samples. The CEC of organic-matter-rich samples seemed to be systematically overestimated and in the case of the clay-rich samples with less organic matter the CEC seemed to be systematically underestimated. The results showed that the distribution of the CASs varied spatially within most of our samples down to a millimetre scale. There was no systematic relation between the location of CASs and the soil macropore structure. We are convinced that the approach proposed here will strongly

  9. Strong adsorption characteristics of a novel overoxidized poly(3,4-ethylenedioxythiophene) film and application for dopamine sensing

    International Nuclear Information System (INIS)

    Lin, Jia-Min; Su, Ya-Ling; Chang, Wei-Ting; Su, Wan-Yu; Cheng, Shu-Hua

    2014-01-01

    Highlights: • A novel overoxidized poly(3,4-ethylenedioxythiophene) film is obtained. • The film structure favors the adsorption of dopamine. • The sensor is able to detect dopamine in the presence of ascorbic acid (1000X). - Abstract: An overoxidized poly(3,4-ethylenedioxythiophene) film-modified screen-printed carbon electrodes (SPCE/PEDOT ox ) was prepared and characterized by field emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS) and water contact angle techniques. The obtained film is a porous structure with highly abundant oxygen functionality. The SPCE/PEDOT ox could adsorb cations strongly and perform catalytic oxidation of biomolecules. The potential-induced adsorption of dopamine was observed for SPCE/PEDOT ox . A simple medium-exchange procedure was developed for the selective determination of dopamine by the use of the dopamine-adsorbed electrode. Under optimal differential pulse voltammetry (DPV), the proposed assay can be employed in the determination of submicromolar concentration of dopamine without the coexisting interferences of ascorbic acid (1000-fold) and uric acid (10-fold)

  10. The nature of cationic adsorption sites in alkaline zeolites-single, dual and multiple cation sites

    Czech Academy of Sciences Publication Activity Database

    Nachtigall, P.; Delgado, M. R.; Nachtigallová, Dana; Arean, C. O.

    2012-01-01

    Roč. 14, č. 5 (2012), s. 1552-1569 ISSN 1463-9076 R&D Projects: GA ČR GA203/09/0143 Institutional research plan: CEZ:AV0Z40550506 Keywords : exchanged ZSM-5 zeolites * carbon-monoxide adsorption * low-temperature CO * solid-state NMR * high-silica zeolites Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.829, year: 2012

  11. Transient biouptake flux and accumulation by micro-organisms: The case of two types of sites with Langmuir adsorption

    NARCIS (Netherlands)

    Galceran, J.; Monne, J.; Puy, J.; Leeuwen, van H.P.

    2006-01-01

    The uptake of a chemical species by an aquatic microorganism is modelled considering two kinds of sites where Langmuirian adsorption is followed by first order internalisation kinetics. Simpler models, such as only one internalisation route (while most of the adsorption takes place on

  12. Factors influencing U(VI adsorption onto soil from a candidate very low level radioactive waste disposal site in China

    Directory of Open Access Journals (Sweden)

    Zuo Rui

    2016-01-01

    Full Text Available The properties of soil at disposal sites are very important for geological disposal of very low level radioactive waste in terms of U(VI. In this study, soil from a candidate very low level radioactive waste disposal site in China was evaluated for its capacity on uranium sorption. Specifically, the equilibrium time, initial concentration, soil particle, pH, temperature, and carbonate were evaluated. The results indicated that after 15-20 days of sorption, the Kd value fluctuated and stabilized at 355-360 mL/g. The adsorptive capacity of uranium was increased as the initial uranium concentration increased, while it decreased as the soil particle size increased. The pH value played an important role in the U(VI sorption onto soil, especially under alkaline conditions, and had a great effect on the sorption capacity of soil for uranium. Moreover, the presence of carbonate decreased the sorption of U(VI onto soil because of the role of the strong complexation of carbonate with U(VI in the groundwater. Overall, this study assessed the behavior of U(VI sorption onto natural soil, which would be an important factor in the geological barrier of the repository, has contribution on mastering the characteristic of the adsorption of uranium in the particular soil media for the process of very low level radioactive waste disposal.

  13. Molecular studies of Cs adsorption sites in inorganic layered materials: the influence of solution concentration.

    Science.gov (United States)

    Sato, Kiminori; Hunger, Michael

    2017-07-19

    Radioactive Cs released into a soil environment migrates along with groundwater in a manner dependent on Cs concentration. Data on the variation of Cs adsorption as a function of solution concentration are an essential prerequisite to successful decontamination work in Fukushima. To aid the ongoing decontamination work, the adsorption of Cs in aqueous solution across a wide Cs + molarity range is studied for the case of saponite clay as adsorbent, an inorganic layered material that is an abundant mineral in the soil environment. The local molecular structures, i.e. nanosheet surfaces, nanosheet edges, and oncoming hexagonal cavities, participating in Cs adsorption are qualitatively highlighted by means of a recently developed analytical method using data from a conventional elution test, 133 Cs magic-angle-spinning nuclear magnetic resonance (MAS NMR), and the radiocesium interception potential (RIP) [K. Sato, et al., J. Phys. Chem. C, 2016, 120, 1270]. The concentrations of nanosheet edges amount to between 100 and 400 mmol kg -1 , which are not substantially different from those of the nanosheet surfaces, generally regarded as the main decontamination sites. This unambiguously implies that the nanosheet edges should be targeted as the molecular sites for decontaminating radioactive Cs, in addition to the nanosheet surfaces.

  14. The role of outer surface/inner bulk Brønsted acidic sites in the adsorption of a large basic molecule (simazine) on H-Y zeolite.

    Science.gov (United States)

    Sannino, Filomena; Pansini, Michele; Marocco, Antonello; Bonelli, Barbara; Garrone, Edoardo; Esposito, Serena

    2015-11-21

    The simple means adopted for investigating H-Y zeolite acidity in water is the pH-dependence of the amount of a basic molecule adsorbed under isochoric conditions, a technique capable of yielding, under equilibrium conditions, an estimate of the pKa value of the involved acidic centres: the behaviour with temperature of adsorbed amounts yields instead some information on thermodynamics. Simazine (Sim, 2-chloro-4,6-bis(ethylamino)-s-triazine) was chosen as an adsorbate because its transverse dimension (7.5 Å) is close to the opening of the supercage in the faujasite structure of H-Y (7.4 Å). In short term measurements, Sim adsorption at 25 °C occurs only at the outer surface of H-Y particles. Two types of mildly acidic centres are present (with pKaca. 7 and ca. 8, respectively) and no strong one is observed. Previous adsorption of ammonia from the gas phase discriminates between the two. The former survives, and shows features common with the silanols of amorphous silica. The latter is suppressed: because of this and other features distinguishing this site from silanol species (e.g. the formation of dimeric Sim2H(+) species, favoured by coverage and unfavoured by temperatures of adsorption higher than ambient temperature) a candidate is an Al based site. We propose a Lewis centre coordinating a water molecule, exhibiting acidic properties. This acidic water molecule can be replaced by the stronger base ammonia, also depleting inner strong Brønsted sites. A mechanism for the generation of the two sites from surface Brønsted species is proposed. Long term adsorption measurements at 25 °C already show the onset of the interaction with inner strongly acidic Brønsted sites: because of its size, activation is required for Sim to pass the supercage openings and reach inner acidic sites. When adsorption is run at 40-50 °C, uptake is much larger and increases with temperature. Isochoric measurements suggest a pKa value of ca. 3 compatible with its marked acidic

  15. Design and performance of an automatic regenerating adsorption aerosol dryer for continuous operation at monitoring sites

    Science.gov (United States)

    Tuch, T. M.; Haudek, A.; Müller, T.; Nowak, A.; Wex, H.; Wiedensohler, A.

    2009-04-01

    Sizes of aerosol particles depend on the relative humidity of their carrier gas. Most monitoring networks require therefore that the aerosol is dried to a relative humidity below 50% RH to ensure comparability of measurements at different sites. Commercially available aerosol dryers are often not suitable for this purpose at remote monitoring sites. Adsorption dryers need to be regenerated frequently and maintenance-free single column Nafion dryers are not designed for high aerosol flow rates. We therefore developed an automatic regenerating adsorption aerosol dryer with a design flow rate of 1 m3/h. Particle transmission efficiency of this dryer has been determined during a 3 weeks experiment. The lower 50% cut-off was found to be below 3 nm at the design flow rate of the instrument. Measured transmission efficiencies are in good agreement with theoretical calculations. One drier has been successfully deployed in the Amazonas river basin. From this monitoring site, we present data from the first 6 months of measurements (February 2008-August 2008). Apart from one unscheduled service, this dryer did not require any maintenance during this time period. The average relative humidity of the dried aerosol was 27.1+/-7.5% RH compared to an average ambient relative humidity of nearly 80% and temperatures around 30°C. This initial deployment demonstrated that these dryers are well suitable for continuous operation at remote monitoring sites under adverse ambient conditions.

  16. Topographic gradient based site characterization in India complemented by strong ground-motion spectral attributes

    KAUST Repository

    Nath, Sankar Kumar

    2013-12-01

    We appraise topographic-gradient approach for site classification that employs correlations between 30. m column averaged shear-wave velocity and topographic gradients. Assessments based on site classifications reported from cities across India indicate that the approach is reasonably viable at regional level. Additionally, we experiment three techniques for site classification based on strong ground-motion recordings, namely Horizontal-to-Vertical Spectral Ratio (HVSR), Response Spectra Shape (RSS), and Horizontal-to-Vertical Response Spectral Ratio (HVRSR) at the strong motion stations located across the Himalayas and northeast India. Statistical tests on the results indicate that these three techniques broadly differentiate soil and rock sites while RSS and HVRSR yield better signatures. The results also support the implemented site classification in the light of strong ground-motion spectral attributes observed in different parts of the globe. © 2013 Elsevier Ltd.

  17. Shear-wave velocity compilation for Northridge strong-motion recording sites

    Science.gov (United States)

    Borcherdt, Roger D.; Fumal, Thomas E.

    2002-01-01

    Borehole and other geotechnical information collected at the strong-motion recording sites of the Northridge earthquake of January 17, 1994 provide an important new basis for the characterization of local site conditions. These geotechnical data, when combined with analysis of strong-motion recordings, provide an empirical basis to evaluate site coefficients used in current versions of US building codes. Shear-wave-velocity estimates to a depth of 30 meters are derived for 176 strong-motion recording sites. The estimates are based on borehole shear-velocity logs, physical property logs, correlations with physical properties and digital geologic maps. Surface-wave velocity measurements and standard penetration data are compiled as additional constraints. These data as compiled from a variety of databases are presented via GIS maps and corresponding tables to facilitate use by other investigators.

  18. Accurate ab initio description of adsorption on coordinatively unsaturated Cu(2+) and Fe(3+) sites in MOFs.

    Science.gov (United States)

    Grajciar, Lukáš; Nachtigall, Petr; Bludský, Ota; Rubeš, Miroslav

    2015-01-13

    The performance of different exchange-correlation functionals was evaluated for the description of the interaction of small molecules with (i) cluster models containing Cu(2+) and Fe(3+) coordinatively unsaturated metal sites and (ii) HKUST-1 metal organic framework (MOF). Adsorbates forming dispersion-bound complexes (CH4), complexes with important dispersion and electrostatic contributions (H2, N2, CO2), and complexes stabilized also by a partial dative bond (CO, H2O, and NH3) were considered. The interaction with coordinatively unsaturated sites was evaluated with respect to the coupled-cluster calculations for Cu(2+) and Fe(3+) centers represented by cluster models. The adsorption on dispersion-stabilized sites was examined for the cage-window and the cage-center sites in HKUST-1 with respect to the experimental and DFT/CC results. None of the functionals considered can accurately describe the interaction of all seven adsorbates with Cu(2+) and Fe(3+) sites and with dispersion-dominated adsorption sites. The interaction with coordinatively unsaturated sites was frequently underestimated, for adsorbates forming a partial dative bond in particular, while the adsorption at dispersion-stabilized sites was overestimated. Consequently, interaction energies calculated for different adsorption sites were often in qualitatively incorrect order. The optimal exchange-correlation functional for a particular adsorbate/MOF can thus be found by comparing the performance of various functionals with respect to highly accurate calculations on smaller cluster models as a good representative of MOF structural building blocks.

  19. Probing adsorption sites of carbon dioxide in metal organic framework of [Zn(bdc)(dpds)]n: A molecular simulation study

    Science.gov (United States)

    Lu, Shih-I.; Liao, Jian-Min; Huang, Xiao-Zhuang; Lin, Chia-Hsun; Ke, Szu-Yu; Wang, Chih-Chieh

    2017-11-01

    We used force-field based grand-canonical Monte Carlo simulation method and density functional theory to study adsorption characteristics of carbon dioxide (CO2) molecules in a metal-organic framework (MOF) compound, [Zn(bdc)(dpds)]n. The studied MOF include a metal ion (Zn(II)), an anion organic linker (dianion of benzene dicarboxylicacid, bdc2-) and a neutral organic linker (4,4‧-dipyridyldisulfide, dpds). Results from calculated adsorption isotherms and enthalpies of adsorption agree with the experimental data. The interactions between the adsorbed CO2 and the organic linkers were examined in simulations. Calculated results show available absorption sites are surrounded by two dpds ligands in which an S-S bond as an N-N‧ spacer connect two pyridines. In contrast, the bdc2- ligand does not give a significant contribution to the substantial adsorption amount even though it contains the carboxylate group that provides available bonding site to CO2.

  20. Site classification of Indian strong motion network using response spectra ratios

    Science.gov (United States)

    Chopra, Sumer; Kumar, Vikas; Choudhury, Pallabee; Yadav, R. B. S.

    2018-03-01

    In the present study, we tried to classify the Indian strong motion sites spread all over Himalaya and adjoining region, located on varied geological formations, based on response spectral ratio. A total of 90 sites were classified based on 395 strong motion records from 94 earthquakes recorded at these sites. The magnitude of these earthquakes are between 2.3 and 7.7 and the hypocentral distance for most of the cases is less than 50 km. The predominant period obtained from response spectral ratios is used to classify these sites. It was found that the shape and predominant peaks of the spectra at these sites match with those in Japan, Italy, Iran, and at some of the sites in Europe and the same classification scheme can be applied to Indian strong motion network. We found that the earlier schemes based on description of near-surface geology, geomorphology, and topography were not able to capture the effect of sediment thickness. The sites are classified into seven classes (CL-I to CL-VII) with varying predominant periods and ranges as proposed by Alessandro et al. (Bull Seismol Soc Am 102:680-695 2012). The effect of magnitudes and hypocentral distances on the shape and predominant peaks were also studied and found to be very small. The classification scheme is robust and cost-effective and can be used in region-specific attenuation relationships for accounting local site effect.

  1. Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model.

    Science.gov (United States)

    Tian, Lei; Shi, Zhenqing; Lu, Yang; Dohnalkova, Alice C; Lin, Zhang; Dang, Zhi

    2017-09-19

    Quantitative understanding the kinetics of toxic ion reactions with various heterogeneous ferrihydrite binding sites is crucial for accurately predicting the dynamic behavior of contaminants in environment. In this study, kinetics of As(V), Cr(VI), Cu(II), and Pb(II) adsorption and desorption on ferrihydrite was studied using a stirred-flow method, which showed that metal adsorption/desorption kinetics was highly dependent on the reaction conditions and varied significantly among four metals. High resolution scanning transmission electron microscopy coupled with energy-dispersive X-ray spectroscopy showed that all four metals were distributed within the ferrihydrite aggregates homogeneously after adsorption reactions. Based on the equilibrium model CD-MUSIC, we developed a novel unified kinetics model applicable for both cation and oxyanion adsorption and desorption on ferrihydrite, which is able to account for the heterogeneity of ferrihydrite binding sites, different binding properties of cations and oxyanions, and variations of solution chemistry. The model described the kinetic results well. We quantitatively elucidated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites and the formation of various surface complexes controlled the adsorption and desorption kinetics at different reaction conditions and time scales. Our study provided a unified modeling method for the kinetics of ion adsorption/desorption on ferrihydrite.

  2. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

    NARCIS (Netherlands)

    Heinen, J.; Burtch, N.; Walton, K.; Fonseca Guerra, C.; Dubbeldam, D.

    2016-01-01

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor–acceptor interactions. Using a

  3. Strong homing does not predict high site fidelity in juvenile reef fishes

    Science.gov (United States)

    Streit, Robert P.; Bellwood, David R.

    2018-03-01

    After being displaced, juvenile reef fishes are able to return home over large distances. This strong homing behaviour is extraordinary and may allow insights into the longer-term spatial ecology of fish communities. For example, it appears intuitive that strong homing behaviour should be indicative of long-term site fidelity. However, this connection has rarely been tested. We quantified the site fidelity of juvenile fishes of four species after returning home following displacement. Two species, parrotfishes and Pomacentrus moluccensis, showed significantly reduced site fidelity after returning home. On average, they disappeared from their home sites almost 3 d earlier than expected. Mortality or competitive exclusion does not seem to be the main reasons for their disappearance. Rather, we suggest an increased propensity to relocate after encountering alternative reef locations while homing. It appears that some juvenile fishes may have a higher innate spatial flexibility than their strict homing drive suggests.

  4. The genealogy of sequences containing multiple sites subject to strong selection in a subdivided population.

    Science.gov (United States)

    Nordborg, Magnus; Innan, Hideki

    2003-03-01

    A stochastic model for the genealogy of a sample of recombining sequences containing one or more sites subject to selection in a subdivided population is described. Selection is incorporated by dividing the population into allelic classes and then conditioning on the past sizes of these classes. The past allele frequencies at the selected sites are thus treated as parameters rather than as random variables. The purpose of the model is not to investigate the dynamics of selection, but to investigate effects of linkage to the selected sites on the genealogy of the surrounding chromosomal region. This approach is useful for modeling strong selection, when it is natural to parameterize the past allele frequencies at the selected sites. Several models of strong balancing selection are used as examples, and the effects on the pattern of neutral polymorphism in the chromosomal region are discussed. We focus in particular on the statistical power to detect balancing selection when it is present.

  5. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Juanjuan [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); Kara, Abdelkader, E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States); Pasquali, Luca [Dipartimento di Ingegneria “E. Ferrari,” Università di Modena e Reggio Emilia, Via Vignolese 905, 41125 Modena (Italy); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy); Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006 (South Africa); Bendounan, Azzedine; Sirotti, Fausto [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex (France); Esaulov, Vladimir A., E-mail: abdelkader.kara@ucf.edu, E-mail: vladimir.esaulov@u-psud.fr [Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay (France); CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay (France); IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste (Italy)

    2015-09-14

    Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments.

  6. Hierarchically porous, ultra-strong reduced graphene oxide-cellulose nanocrystal sponges for exceptional adsorption of water contaminants

    DEFF Research Database (Denmark)

    Yousefi, Nariman; Wong, Kerwin K.W.; Hosseinidoust, Zeinab

    2018-01-01

    Self-assembly of graphene oxide (GO) nanosheets into porous 3D sponges is a promising approach to exploit their capacity to adsorb contaminants while facilitating the recovery of the nanosheets from treated water. Yet, forming mechanically robust sponges with suitable adsorption properties presen...

  7. Surface texture and specific adsorption sites of sol-gel synthesized anatase TiO{sub 2} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Zaki, Mohamed I., E-mail: mizaki@link.net [Chemistry Department, Faculty of Science, Minia University, El-Minia, 61519 (Egypt); Mekhemer, Gamal A.H.; Fouad, Nasr E. [Chemistry Department, Faculty of Science, Minia University, El-Minia, 61519 (Egypt); Jagadale, Tushar C. [Physical and Materials Chemistry Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan, Pune 411008 (India); Ogale, Satishchandra B., E-mail: sb.ogale@ncl.res.in [Physical and Materials Chemistry Division, National Chemical Laboratory, Dr. Homi Bhabha Road, Pashan, Pune 411008 (India)

    2010-10-15

    The surface properties of sol-gel synthesized anatase titania (TiO{sub 2}) nanoparticles are probed by sorptiometry, infrared absorption spectroscopy, UV-vis diffuse reflectance spectroscopy and high resolution transmission electron microscopy. The results reveal strong correlations of the surface area, porosity, pyridine adsorption capacity and strength, and catalytic methylbutynol decomposition activity.

  8. Kinetics of Cation and Oxyanion Adsorption and Desorption on Ferrihydrite: Roles of Ferrihydrite Binding Sites and a Unified Model

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Lei [School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People’s Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry; Shi, Zhenqing [School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People’s Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry; Lu, Yang [School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People’s Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry; Dohnalkova, Alice C. [Environmental; Lin, Zhang [School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People’s Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry; Dang, Zhi [School of Environment and Energy, South China University of Technology, Guangzhou, Guangdong 510006, People’s Republic of China; The Key Lab of Pollution Control and Ecosystem Restoration in Industry

    2017-08-29

    Understanding the kinetics of toxic ion reactions with ferrihydrite is crucial for predicting the dynamic behavior of contaminants in soil environments. In this study, the kinetics of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite were investigated with a combination of laboratory macroscopic experiments, microscopic investigation and mechanistic modeling. The rates of As(V), Cr(VI), Cu, and Pb adsorption and desorption on ferrihydrite, as systematically studied using a stirred-flow method, was highly dependent on the reaction pH and metal concentrations and varied significantly among four metals. Spherical aberration-corrected scanning transmission electron microscopy (Cs-STEM) showed, at sub-nano scales, all four metals were distributed within the ferrihydrite particle aggregates homogeneously after adsorption reactions, with no evidence of surface diffusion-controlled processes. Based on experimental results, we developed a unifying kinetics model for both cation and oxyanion adsorption/desorption on ferrihydrite based on the mechanistic-based equilibrium model CD-MUSIC. Overall, the model described the kinetic results well, and we quantitatively demonstrated how the equilibrium properties of the cation and oxyanion binding to various ferrihydrite sites affected the adsorption and desorption rates. Our results provided a unifying quantitative modeling method for the kinetics of both cation and oxyanion adsorption/desorption on iron minerals.

  9. CO adsorption on ionic Pt, Pd and Cu sites in Ce MxO 2− (M= Pt 2 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 4. CO adsorption on ionic Pt, Pd and Cu sites in Ce1−MxO2− (M=Pt2+, Pd2+, Cu2+). Gargi Dutta Asha Gupta Umesh V Waghmare M S Hegde. Volume 123 Issue 4 July 2011 pp 509-516 ...

  10. The Correlation of Adsorption Behavior between Ciprofloxacin Hydrochloride and the Active Sites of Fe-doped MCM-41

    Directory of Open Access Journals (Sweden)

    Ying Wu

    2018-02-01

    Full Text Available HIGHLIGHTSFe incorporation significantly accelerated the adsorption of CPX on MCM-41.Fe leaching can be ignored when pH was higher than 4.0.pH played an important role in CPX adsorption on Fe-MCM-41.Co-effect of CPX and metal cations on Fe-MCM-41 was investigated.Fe-MCM-41s with various molar ratios of silicon to iron (20, 40, 80, and 160 were prepared to investigate adsorption properties of ciprofloxacin hydrochloride (CPX in aqueous solutions. Fe-MCM-41s were characterized by transmission electron microscope (TEM, X-ray diffraction (XRD, X-ray photoelectron spectroscopy (XPS, nitrogen adsorption/desorption isotherms, and infrared spectroscopy (FT-IR. Effects of silicon-iron ratio, adsorbent dosage, pH, and temperature were conducted to explore the adsorption mechanism of CPX on Fe-MCM-41. The results showed that the introduction of iron facilitated the absorption quantity for CPX from 20.04 to 83.33 mg g−1 at 120 min of reaction time, which was mainly attributed to surface complexation. The promotion of hydrophobic effect, electrostatic interactions, and π-π electron donor-acceptor interaction also played coordinate roles in the adsorption process. The experimental kinetic data followed both the pseudo-second-order and intra-particle diffusion models, while the adsorption isotherm data fit well to Freundlich model at high temperature. Thermodynamic study showed that the adsorption was spontaneous. Under the effect of electrostatic interaction, pH of the solution strongly affected CPX adsorption. Five representative metal cations (Ca, Cu, Ni, Pb, and Cd were chosen to study the effects on CPX adsorption and their complexation. The inhibiting effect of metal cations on CPX adsorption was sequenced in the order of Cu > Ni > Pb > Cd > Ca, which followed the same order as the complexation stability constants between CPX and cations. The Fe-MCM-41 adsorbent possessed excellent reusability for 4 cycles use, suggesting a potential applicability of

  11. A three-site Langmuir adsorption model to elucidate the temperature, pressure, and support dependence of the hydrogen coverage on supported Pt particles

    NARCIS (Netherlands)

    Ji, Y.; Koot, V.; van der Eerden, A.M.J.; Weckhuysen, B.M.; Koningsberger, D.C.; Ramaker, D.E.

    2007-01-01

    The three-site adsorption model, previously developed to describe H adsorption on small Pt particles, was used to gain insight into dependence of hydrogen coverage on temperature, pressure, and support ionicity. The three sites, in order of decreasing PtH bond strength, involve H in an atop, a

  12. Adsorption Properties of the Cu(115) Surface

    DEFF Research Database (Denmark)

    Godowski, P. J.; Groso, A.; Hoffmann, S. V.

    2010-01-01

    in context of substrate geometry and compared with the ones of other copper planes. There are no indications of dissociative adsorption of CO, only residual carbon and oxygen were found after adsorbate desorption around 220 K. CO molecules show a strong tendency to "on top" adsorption in sites far from...

  13. Strong Earthquake Motion Estimates for Three Sites on the U.C. Riverside Campus; TOPICAL

    International Nuclear Information System (INIS)

    Archuleta, R.; Elgamal, A.; Heuze, F.; Lai, T.; Lavalle, D.; Lawrence, B.; Liu, P.C.; Matesic, L.; Park, S.; Riemar, M.; Steidl, J.; Vucetic, M.; Wagoner, J.; Yang, Z.

    2000-01-01

    The approach of the Campus Earthquake Program (CEP) is to combine the substantial expertise that exists within the UC system in geology, seismology, and geotechnical engineering, to estimate the earthquake strong motion exposure of UC facilities. These estimates draw upon recent advances in hazard assessment, seismic wave propagation modeling in rocks and soils, and dynamic soil testing. The UC campuses currently chosen for application of our integrated methodology are Riverside, San Diego, and Santa Barbara. The procedure starts with the identification of possible earthquake sources in the region and the determination of the most critical fault(s) related to earthquake exposure of the campus. Combined geological, geophysical, and geotechnical studies are then conducted to characterize each campus with specific focus on the location of particular target buildings of special interest to the campus administrators. We drill and geophysically log deep boreholes next to the target structure, to provide direct in-situ measurements of subsurface material properties, and to install uphole and downhole 3-component seismic sensors capable of recording both weak and strong motions. The boreholes provide access below the soil layers, to deeper materials that have relatively high seismic shear-wave velocities. Analyses of conjugate downhole and uphole records provide a basis for optimizing the representation of the low-strain response of the sites. Earthquake rupture scenarios of identified causative faults are combined with the earthquake records and with nonlinear soil models to provide site-specific estimates of strong motions at the selected target locations. The predicted ground motions are shared with the UC consultants, so that they can be used as input to the dynamic analysis of the buildings. Thus, for each campus targeted by the CEP project, the strong motion studies consist of two phases, Phase 1-initial source and site characterization, drilling, geophysical logging

  14. Binding energy and preferred adsorption sites of CO on gold and silver-gold cluster cations: adsorption kinetics and quantum chemical calculations.

    Science.gov (United States)

    Neumaier, Marco; Weigend, Florian; Hampe, Oliver; Kappes, Manfred M

    2008-01-01

    We revisit the reactivity of trapped pure gold (Au(n)+, n cluster cations (Ag(m)Au(n)+, m + n adsorption sites, associated vibrational frequencies) of CO to the noble metal as a function of cluster size and composition. Starting from results for pure gold cluster cations for which an overall decrease of CO binding energy with increasing cluster size was experimentally observed--from about 1.09 +/- 0.1 eV (for n = 6) to below 0.65 +/- 0.1 eV (for n > 26) we demonstrate that metal--CO bond energies correlate with the total electron density and with the energy of the lowest unoccupied molecular orbital (LUMO) on the bare metal cluster cation as obtained by density functional theory (DFT) computations. This is a consequence of the predominantly sigma-donating character of the CO-M bond. Further support for this concept is found by contrasting the predictions of binding energies to the experimental results for small alloy cluster cations (Ag(m)Au(n)+, 4 adsorption sites and pre-screen favorable isomers.

  15. Tunability of the CO adsorption energy on a Ni/Cu surface: Site change and coverage effects

    Science.gov (United States)

    Vesselli, Erik; Rizzi, Michele; Furlan, Sara; Duan, Xiangmei; Monachino, Enrico; Dri, Carlo; Peronio, Angelo; Africh, Cristina; Lacovig, Paolo; Baldereschi, Alfonso; Comelli, Giovanni; Peressi, Maria

    2017-06-01

    The adsorption energy of carbon monoxide on Ni ad-islands and ultra-thin films grown on the Cu(110) surface can be finely tuned via a complex interplay among diffusion, site change mechanisms, and coverage effects. The observed features of CO desorption can be explained in terms of migration of CO molecules from Cu to Ni islands, competition between bridge and on-top adsorption sites, and repulsive lateral adsorbate-adsorbate interactions. While the CO adsorption energy on clean Cu(110) is of the order of 0.5 eV, Ni-alloying allows for its controlled, continuous tunability in the 0.98-1.15 eV range with Ni coverage. Since CO is a fundamental reactant and intermediate in many heterogeneous catalytic (electro)-conversion reactions, insight into these aspects with atomic level detail provides useful information to potentially drive applicative developments. The tunability range of the CO adsorption energy that we measure is compatible with the already observed tuning of conversion rates by Ni doping of Cu single crystal catalysts for methanol synthesis from a CO2, CO, and H2 stream under ambient pressure conditions.

  16. Direct inference of site strength in basic solids upon CO2 adsorption: enthalpy-entropy compensation effects.

    Science.gov (United States)

    Pera-Titus, M

    2016-08-10

    The adsorption of CO2 coupled to calorimetry is a state-of-the-art technique for characterizing the basic properties of solids. In this paper, we show that the differential heat and entropy curves measured upon CO2 adsorption on a basic solid can be reasonably estimated from a single CO2 isotherm with no need for any independent heat (calorimetric) measurement. Our method relies on two important observations: (1) formulation of generalized F-H-TS thermodynamic isotherms, the former (F) being directly generated from the raw CO2 isotherms, and (2) the presence of unexpected enthalpy-entropy compensation effects upon CO2 adsorption linking the integral enthalpy and entropy of adsorption until saturation for different solids. Our thermodynamic method has been validated using a broad library of basic solids with variable site strength and heterogeneity. Finally, a new scale of basicity is proposed using the parameters fitted from the thermodynamic isotherm (free energy basis) as descriptors of basic strength. This method opens an avenue to the inference of site strength of basic solids without the need for expensive calorimeters.

  17. MOFs for CO2 capture and separation from flue gas mixtures: the effect of multifunctional sites on their adsorption capacity and selectivity.

    Science.gov (United States)

    Zhang, Zhijuan; Zhao, Yonggang; Gong, Qihan; Li, Zhong; Li, Jing

    2013-01-25

    Microporous metal-organic frameworks (MOFs) have attracted tremendous attention because of their versatile structures and tunable porosity that allow almost unlimited ways to improve their properties and optimize their functionality, making them very promising for a variety of important applications, especially in the adsorption and separation of small gases and hydrocarbons. Numerous studies have demonstrated that MOFs with multifunctional groups, such as open metal sites (OMSs) and Lewis basic sites (LBSs), interact strongly with carbon dioxide and are particularly effective in its capture and separation from binary mixtures of CO(2) and N(2). In this feature article, we briefly review the current state of MOF development in this area, with an emphasis on the effect of multifunctional groups on the selectivity and capacity of MOFs for the CO(2) capture from flue gas mixtures.

  18. Earthquake Strong Ground Motion Scenario at the 2008 Olympic Games Sites, Beijing, China

    Science.gov (United States)

    Liu, L.; Rohrbach, E. A.; Chen, Q.; Chen, Y.

    2006-12-01

    Historic earthquake record indicates mediate to strong earthquakes have been frequently hit greater Beijing metropolitan area where is going to host the 2008 summer Olympic Games. For the readiness preparation of emergency response to the earthquake shaking for a mega event in a mega city like Beijing in summer 2008, this paper tries to construct the strong ground motion scenario at a number of gymnasium sites for the 2008 Olympic Games. During the last 500 years (the Ming and Qing Dynasties) in which the historic earthquake record are thorough and complete, there are at least 12 earthquake events with the maximum intensity of VI or greater occurred within 100 km radius centered at the Tiananmen Square, the center of Beijing City. Numerical simulation of the seismic wave propagation and surface strong ground motion is carried out by the pseudospectral time domain methods with viscoelastic material properties. To improve the modeling efficiency and accuracy, a multi-scale approach is adapted: the seismic wave propagation originated from an earthquake rupture source is first simulated by a model with larger physical domain with coarser grids. Then the wavefield at a given plane is taken as the source input for the small-scale, fine grid model for the strong ground motion study at the sites. The earthquake source rupture scenario is based on two particular historic earthquake events: One is the Great 1679 Sanhe-Pinggu Earthquake (M~8, Maximum Intensity XI at the epicenter and Intensity VIII in city center)) whose epicenter is about 60 km ENE of the city center. The other one is the 1730 Haidian Earthquake (M~6, Maximum Intensity IX at the epicenter and Intensity VIII in city center) with the epicentral distance less than 20 km away from the city center in the NW Haidian District. The exist of the thick Tertiary-Quaternary sediments (maximum thickness ~ 2 km) in Beijing area plays a critical role on estimating the surface ground motion at the Olympic Games sites, which

  19. Proceedings of the DOE/Yucca Mountain Site Characterization Project Radionuclde Adsorption Workshop at Los Alamos National Laboratory, September 11--12, 1990

    International Nuclear Information System (INIS)

    Canepa, J.A.

    1992-08-01

    Los Alamos National Laboratory hosted a workshop on radionuclide adsorption for the Department of Energy (DOE)/Yucca Mountain Site Characterization Project on September 11 and 12, 1990. The purpose of the workshop was to respond to a recommendation by the Nuclear Waste Technical Review Board that the DOE organize a radionuclide adsorption workshop to be attended by the DOE and its contractors involved in the measurement and modeling of such adsorption. The workshop would have two general purposes: (a) to determine the applicability of available radionuclide adsorption data on tuff and models for predicting such adsorption under existing and postclosure conditions at Yucca Mountain and (b) to establish what additional radionuclide adsorption research and model development are needed. Individual projects are processed separately for the databases

  20. Mutations at the Qo-Site of the Cytochrome bc1 Complex Strongly Affect Oxygen Binding

    DEFF Research Database (Denmark)

    Husen, Peter; Solov'yov, Ilia A

    2017-01-01

    The homodimeric bc1 protein complex is embedded in membranes of mitochondria and photosynthetic bacteria, where it transports protons across the membrane to maintain an electrostatic potential used to drive ATP synthesis as part of the respiratory or photosynthetic pathways. The reaction cycle...... of the bc1 complex is driven by series of redox processes involving substrate molecules from the membrane, but occasional side reactions between an intermediate semiquinone substrate and molecular oxygen are suspected to be a source of toxic superoxide, which is believed to be a factor in aging. The present...... investigation employs molecular dynamics simulations to study the effect of mutations in the Qo binding sites of the bc1 complex on the ability of oxygen molecules to migrate to and bind at various locations within the complex. It is found that the mutations strongly affect the ability of oxygen to bind...

  1. Impacts of Surface Site Coordination on Arsenate Adsorption: Macroscopic Uptake and Binding Mechanisms on Aluminum Hydroxide Surfaces.

    Science.gov (United States)

    Xu, Tingying; Catalano, Jeffrey G

    2016-12-13

    Aluminum hydroxides play important roles in regulating the fate and transport of contaminants and nutrients in soils and aquatic systems. Like many metal oxides, these minerals display surface functional groups in a series of coordination states, each of which may differ in its affinity for adsorbates. The distribution of functional group types varies among distinct surfaces of aluminum hydroxides, and we thus hypothesize that the adsorption behavior and mechanisms will show a dependence on particle morphology. To test this hypothesis, we investigate arsenate adsorption on two aluminum hydroxide polymorphs with distinct particle morphologies, gibbsite [γ-Al(OH) 3 ] and bayerite [α-Al(OH) 3 ], at pH 4 and 7. Synthetic gibbsite platelets expose large (001) basal surfaces predicted to be terminated by doubly coordinated functional groups (>Al 2 OH). In contrast, synthetic bayerite microrods display mainly edge surfaces (parallel to the c axis) containing abundant singly coordinated functional groups (>AlOH 2 ). Macroscopic adsorption studies show that gibbsite adsorbs less arsenate per unit surface area than bayerite at both pH values and suggest that two surface complexes form on each material. Similar electrokinetic behavior is displayed at the same relative coverages of arsenate, suggesting that similar reactive surface groups (>AlOH 2 ) control the surface charging on both particles. EXAFS spectroscopy shows that there is no variation in arsenate surface speciation on a given mineral with surface coverage or pH. Whereas bidentate binuclear inner-sphere species are the dominant complexes present, the EXAFS result suggest that outer-sphere species also occur on both minerals, with a greater abundance on gibbsite. This binding mode likely involves adsorption to >Al 2 OH sites, which have a slow ligand exchange rate that inhibits inner-sphere binding. These results demonstrate that adsorption mechanisms and capacity, even when normalized for specific surface area

  2. Effect of adsorption site, size, and composition of Pt/Au bimetallic clusters on the CO frequency: a density functional theory study.

    Science.gov (United States)

    Sadek, Mark M; Wang, Lichang

    2006-12-28

    Density functional theory (DFT) calculations were performed to investigate the C-O stretching frequency changes when a CO molecule was adsorbed to Pt/Au clusters of 2-4 atoms. Our calculations show that the adsorption site is the most sensitive quantity to the C-O stretching frequency shifts. All the bridge site adsorptions yield a CO frequency band of 1737-1927 cm-1 with the CO bond distance of 1.167-1.204 A regardless of cluster composition and size, and all the atop site adsorptions yield a CO frequency band of 2000-2091 cm-1 with the CO bond distance of 1.151-1.167 A. More detailed analysis of the two frequency bands shows that each band may consist of two emerging subbands with the lower frequencies corresponding to the CO adsorption to Pt atoms and the higher frequencies to the CO adsorption to Au atoms. The insensitivity of the CO frequency shift to the cluster size indicates that the trend discussed here for small clusters may be used to interpret the experimental observations for nanoparticles. Our results also illustrated that the Fourier transform infrared spectroscopy measurement may be used as a sensitive tool to identify adsorption sites of the Pt/Au nanoparticles using CO adsorption as the probe.

  3. The impact of the competitive adsorption of ions at surface sites on surface free energies and surface forces

    Science.gov (United States)

    Parsons, Drew F.; Salis, Andrea

    2015-04-01

    The relationship between surface charge and surface potential at the solid-liquid interface is often determined by a charge regulation process, the chemisorption of a potential determining ion such as H+. A subtle ion-specific effect can be observed when other ions compete with the primary potential determining ion to bind to a surface site. Site competition may involve alternative ions competing for a first binding site, e.g., metals ions competing with H+ to bind to a negatively charged oxide or carboxyl site. Second-binding sites with site competition may also be found, including amphoteric OH2+ sites, or anion binding to amine groups. In this work, a general theoretical model is developed to describe the competitive adsorption of ions at surface sites. Applied to the calculation of forces, the theory predicts a 20% increase in repulsion between titania surfaces in 1 mM NaCl, and a 25% reduction in repulsion between silica surfaces in 0.1M NaCl compared to calculations neglecting ion site competition.

  4. Conductance of Sidewall-Functionalized Carbon Nanotubes: Universal Dependence on Adsorption Sites

    DEFF Research Database (Denmark)

    García-Lastra, J.M.; Thygesen, Kristian Sommer; Strange, Mikkel

    2008-01-01

    We use density functional theory to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes (CNT). The five molecules considered (NO2, NH2, H, COOH, OH) lead to very similar scattering of the electrons. The adsorption of a single molecule suppresses one of the two...

  5. A comparative study of surface waves inversion techniques at strong motion recording sites in Greece

    Science.gov (United States)

    Panagiotis C. Pelekis,; Savvaidis, Alexandros; Kayen, Robert E.; Vlachakis, Vasileios S.; Athanasopoulos, George A.

    2015-01-01

    Surface wave method was used for the estimation of Vs vs depth profile at 10 strong motion stations in Greece. The dispersion data were obtained by SASW method, utilizing a pair of electromechanical harmonic-wave source (shakers) or a random source (drop weight). In this study, three inversion techniques were used a) a recently proposed Simplified Inversion Method (SIM), b) an inversion technique based on a neighborhood algorithm (NA) which allows the incorporation of a priori information regarding the subsurface structure parameters, and c) Occam's inversion algorithm. For each site constant value of Poisson's ratio was assumed (ν=0.4) since the objective of the current study is the comparison of the three inversion schemes regardless the uncertainties resulting due to the lack of geotechnical data. A penalty function was introduced to quantify the deviations of the derived Vs profiles. The Vs models are compared as of Vs(z), Vs30 and EC8 soil category, in order to show the insignificance of the existing variations. The comparison results showed that the average variation of SIM profiles is 9% and 4.9% comparing with NA and Occam's profiles respectively whilst the average difference of Vs30 values obtained from SIM is 7.4% and 5.0% compared with NA and Occam's.

  6. Modifying the Adsorption Characteristic of Inert Silica Films by Inserting Anchoring Sites

    Science.gov (United States)

    Ulrich, Stefan; Nilius, Niklas; Freund, Hans-Joachim; Martinez, Umberto; Giordano, Livia; Pacchioni, Gianfranco

    2009-01-01

    The adsorption properties of thin silica films on Mo(112) have been tailored by embedding single Pd atoms into the nanopores of the oxide material. The embedded Pd is able to anchor metal adatoms that would not bind to the inert silica surface otherwise. Several adsorption structures, e.g., Pd-Pd, Ag-Pd, and Au-Pd complexes, have been prepared in this way and analyzed with the STM and density functional theory. The binding strength of the different adatoms to the surface is determined by the number of electrons in their frontier orbitals, which introduce a repulsive interaction with the oxide electronic states and weaken the covalent bond to the Pd anchor.

  7. Surface wave site characterization at 27 locations near Boston, Massachusetts, including 2 strong-motion stations

    Science.gov (United States)

    Thompson, Eric M.; Carkin, Bradley A.; Baise, Laurie G.; Kayen, Robert E.

    2014-01-01

    The geotechnical properties of the soils in and around Boston, Massachusetts, have been extensively studied. This is partly due to the importance of the Boston Blue Clay and the extent of landfill in the Boston area. Although New England is not a region that is typically associated with seismic hazards, there have been several historical earthquakes that have caused significant ground shaking (for example, see Street and Lacroix, 1979; Ebel, 1996; Ebel, 2006). The possibility of strong ground shaking, along with heightened vulnerability from unreinforced masonry buildings, motivates further investigation of seismic hazards throughout New England. Important studies that are pertinent to seismic hazards in New England include source-parameter studies (Somerville and others, 1987; Boore and others, 2010), wave-propagation studies (Frankel, 1991; Viegas and others, 2010), empirical ground-motion prediction equations (GMPE) for computing ground-motion intensity (Tavakoli and Pezeshk, 2005; Atkinson and Boore, 2006), site-response studies (Hayles and others, 2001; Ebel and Kim, 2006), and liquefaction studies (Brankman and Baise, 2008). The shear-wave velocity (VS) profiles collected for this report are pertinent to the GMPE, site response, and liquefaction aspects of seismic hazards in the greater Boston area. Besides the application of these data for the Boston region, the data may be applicable throughout New England, through correlations with geologic units (similar to Ebel and Kim, 2006) or correlations with topographic slope (Wald and Allen, 2007), because few VS measurements are available in stable tectonic regions.Ebel and Hart (2001) used felt earthquake reports to infer amplification patterns throughout the greater Boston region and noted spatial correspondence with the dominant period and amplification factors obtained from ambient noise (horizontal-to-vertical ratios) by Kummer (1998). Britton (2003) compiled geotechnical borings in the area and produced a

  8. Detailed site effect estimation in the presence of strong velocity reversals within a small-aperture strong-motion array in Iceland

    KAUST Repository

    Rahpeyma, Sahar

    2016-08-11

    The rock site characterization for earthquake engineering applications in Iceland is common due to the easily exposed older bedrock and more recent volcanic lava rock. The corresponding site amplification is generally assumed to be low but has not been comprehensively quantified, especially for volcanic rock. The earthquake strong-motion of the Mw6.3 Ölfus earthquake on 29 May 2008 and 1705 of its aftershocks recorded on the first small-aperture strong-motion array (ICEARRAY I) in Iceland showed consistent and significant variations in ground motion amplitudes over short distances (<2 km) in an urban area located mostly on lava rock. This study analyses the aftershock recordings to quantify the local site effects using the Horizontal to Vertical Spectral Ratio (HVSR) and Standard Spectral Ratio (SSR) methods. Additionally, microseismic data has been collected at array stations and analyzed using the HVSR method. The results between the methods are consistent and show that while the amplification levels remain relatively low, the predominant frequency varies systematically between stations and is found to correlate with the geological units. In particular, for stations on lava rock the underlying geologic structure is characterized by repeated lava-soil stratigraphy characterized by reversals in the shear wave velocity with depth. As a result, standard modeling of HVSR using vertically incident body waves does not apply. Instead, modeling the soil structure as a two-degree-of-freedom dynamic system is found to capture the observed predominant frequencies of site amplification. The results have important implications for earthquake resistant design of structures on rock sites characterized by velocity reversals. © 2016 Elsevier Ltd

  9. Optical manipulation reveals strong attracting forces at membrane contact sites between endoplasmic reticulum and chloroplasts.

    Science.gov (United States)

    Andersson, Mats X; Goksör, Mattias; Sandelius, Anna Stina

    2007-01-12

    Eukaryote cells depend on membrane lipid trafficking from biogenic membranes, like the endoplasmic reticulum (ER), to other membranes in the cell. Two major routes for membrane lipid transport are recognized: vesicular trafficking and lipid transfer at zones of close contact between membranes. Specific ER regions involved in such membrane contact sites (MCSs) have been isolated, and lipid transfer at MCSs as well as protein-protein interactions between the partaking membranes have been demonstrated (reviewed by Holthuis, J. C. M., and Levine, T. P. (2005) Nat. Rev. 6, 209-220). Here we present the first demonstration of the physical association between membranes involved in MCSs: by using optical imaging and manipulation, strong attracting forces between ER and chloroplasts are revealed. We used Arabidopsis thaliana expressing green fluorescent protein in the ER lumen and observed leaf protoplasts by confocal microscopy. The ER network was evident, with ER branch end points apparently localized at chloroplast surfaces. After rupture of a protoplast using a laser scalpel, the cell content was released. ER fragments remained attached to the released chloroplasts and could be stretched out by optical tweezers. The applied force, 400 pN, could not drag a chloroplast free from its attached ER, which could reflect protein-protein interactions at the ER-chloroplast MCSs. As chloroplasts rely on import of ER-synthesized lipids, we propose that lipid transfer occurs at these MCSs. We suggest that lipid transfer at the MCSs also occurs in the opposite direction, for example to channel plastid-synthesized acyl groups to supply substrates for ER-localized synthesis of membrane and storage lipids.

  10. Surface engineering of a chromium metal-organic framework with bifunctional ionic liquids for selective CO2 adsorption: Synergistic effect between multiple active sites.

    Science.gov (United States)

    Chen, Chong; Feng, Nengjie; Guo, Qirui; Li, Zhong; Li, Xue; Ding, Jing; Wang, Lei; Wan, Hui; Guan, Guofeng

    2018-07-01

    Targeting CO 2 capture application, a new strategy for building multiple adsorption sites in metal-organic framework MIL-101(Cr) was constructed through the incorporation of diethylenetriamine-based ionic liquid (DETA-Ac) via a post-synthetic modification approach. The DETA-Ac, with multi-amine-tethered cation and acetate anion, could not only provide additional binding sites, but also enhance the affinity of framework surfaces toward CO 2 . Simultaneously, the high surface area and large cage size of MIL-101(Cr) ensured the better dispersion of IL, thus exposing more active sites for CO 2 adsorption. In addition, enough free space was still retained after functionalization, which facilitated CO 2 transport and allowed the Cr(III) sites deep within the pores to be accessed. The multiple adsorption sites originating from IL and MOF were found to synergistically affect the CO 2 capture performance of the composite. The adsorption capacity and selectivity of DETA-Ac@MIL-101(Cr) for CO 2 were significantly improved. The higher isosteric heats of adsorption (Q st ) evidenced the stronger interaction between the composite and CO 2 molecules. Moreover, a possible two-step mechanism was proposed to reveal the manner in which CO 2 bound to the IL-incorporated frameworks. Despite the relatively high initial Q st value, the DETA-Ac@MIL-101(Cr) could be easily regenerated with almost no drop in CO 2 uptake during six cycles. Copyright © 2018 Elsevier Inc. All rights reserved.

  11. A DFT study of the NO adsorption on Pdn (n = 1–4) clusters

    OpenAIRE

    Lacaze-Dufaure, Corinne; Roques, Jérôme; Mijoule, Claude; Sicilia, Emilia; Russo, Nino; Alexiev, Valentin; Mineva, Tzonka

    2011-01-01

    We report a density-functional study of some properties of the adsorption process of the NO molecule on small palladium clusters (n = 1–4). The interaction between NO and the Pdn clusters is studied on various adsorption sites. Both, NO and Pdn geometrical relaxations are taken into account. The significant conformational reconstruction of the metallic cluster upon NO adsorption induces a large decrease of the NO adsorption energy. Nevertheless, the N–O binding energy is strongly weakened whe...

  12. Local environmental pollution strongly influences culturable bacterial aerosols at an urban aquatic superfund site.

    Science.gov (United States)

    Dueker, M Elias; O'Mullan, Gregory D; Juhl, Andrew R; Weathers, Kathleen C; Uriarte, Maria

    2012-10-16

    In polluted environments, when microbial aerosols originate locally, species composition of the aerosols should reflect the polluted source. To test the connection between local environmental pollution and microbial aerosols near an urban waterfront, we characterized bacterial aerosols at Newtown Creek (NTC), a public waterway and Superfund site in a densely populated area of New York, NY, USA. Culturable bacterial aerosol fallout rate and surface water bacterial concentrations were at least an order of magnitude greater at NTC than at a neighboring, less polluted waterfront and a nonurban coastal site in Maine. The NTC culturable bacterial aerosol community was significantly different in taxonomic structure from previous urban and coastal aerosol studies, particularly in relative abundances of Actinobacteria and Proteobacteria. Twenty-four percent of the operational taxonomic units in the NTC overall (air + water) bacterial isolate library were most similar to bacterial 16S rRNA gene sequences previously described in terrestrial or aquatic environments contaminated with sewage, hydrocarbons, heavy metals, and other industrial waste. This study is the first to examine the community composition and local deposition of bacterial aerosols from an aquatic Superfund site. The findings have important implications for the use of aeration remediation in polluted aquatic environments and suggest a novel pathway of microbial exposure in densely populated urban communities containing contaminated soil and water.

  13. Seismic velocity site characterization of 10 Arizona strong-motion recording stations by spectral analysis of surface wave dispersion

    Science.gov (United States)

    Kayen, Robert E.; Carkin, Brad A.; Corbett, Skye C.

    2017-10-19

    Vertical one-dimensional shear wave velocity (VS) profiles are presented for strong-motion sites in Arizona for a suite of stations surrounding the Palo Verde Nuclear Generating Station. The purpose of the study is to determine the detailed site velocity profile, the average velocity in the upper 30 meters of the profile (VS30), the average velocity for the entire profile (VSZ), and the National Earthquake Hazards Reduction Program (NEHRP) site classification. The VS profiles are estimated using a non-invasive continuous-sine-wave method for gathering the dispersion characteristics of surface waves. Shear wave velocity profiles were inverted from the averaged dispersion curves using three independent methods for comparison, and the root-mean-square combined coefficient of variation (COV) of the dispersion and inversion calculations are estimated for each site.

  14. Strong lithium polysulfide chemisorption on electroactive sites of nitrogen-doped carbon composites for high-performance lithium-sulfur battery cathodes.

    Science.gov (United States)

    Song, Jiangxuan; Gordin, Mikhail L; Xu, Terrence; Chen, Shuru; Yu, Zhaoxin; Sohn, Hiesang; Lu, Jun; Ren, Yang; Duan, Yuhua; Wang, Donghai

    2015-03-27

    Despite the high theoretical capacity of lithium-sulfur batteries, their practical applications are severely hindered by a fast capacity decay, stemming from the dissolution and diffusion of lithium polysulfides in the electrolyte. A novel functional carbon composite (carbon-nanotube-interpenetrated mesoporous nitrogen-doped carbon spheres, MNCS/CNT), which can strongly adsorb lithium polysulfides, is now reported to act as a sulfur host. The nitrogen functional groups of this composite enable the effective trapping of lithium polysulfides on electroactive sites within the cathode, leading to a much improved electrochemical performance (1200 mAh g(-1) after 200 cycles). The enhancement in adsorption can be attributed to the chemical bonding of lithium ions by nitrogen functional groups in the MNCS/CNT framework. Furthermore, the micrometer-sized spherical structure of the material yields a high areal capacity (ca. 6 mAh cm(-2)) with a high sulfur loading of approximately 5 mg cm(-2), which is ideal for practical applications of the lithium-sulfur batteries. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Monovalent Strep-Tactin for strong and site-specific tethering in nanospectroscopy

    Science.gov (United States)

    Baumann, Fabian; Bauer, Magnus S.; Milles, Lukas F.; Alexandrovich, Alexander; Gaub, Hermann E.; Pippig, Diana A.

    2016-01-01

    Strep-Tactin, an engineered form of streptavidin, binds avidly to the genetically encoded peptide Strep-tag II in a manner comparable to streptavidin binding to biotin. These interactions have been used in protein purification and detection applications. However, in single-molecule studies, for example using atomic force microscopy-based single-molecule force spectroscopy (AFM-SMFS), the tetravalency of these systems impedes the measurement of monodispersed data. Here, we introduce a monovalent form of Strep-Tactin that harbours a unique binding site for Strep-tag II and a single cysteine that allows Strep-Tactin to specifically attach to the atomic force microscope cantilever and form a consistent pulling geometry to obtain homogeneous rupture data. Using AFM-SMFS, the mechanical properties of the interaction between Strep-tag II and monovalent Strep-Tactin were characterized. Rupture forces comparable to biotin:streptavidin unbinding were observed. Using titin kinase and green fluorescent protein, we show that monovalent Strep-Tactin is generally applicable to protein unfolding experiments. We expect monovalent Strep-Tactin to be a reliable anchoring tool for a range of single-molecule studies.

  16. Strain selection, biomass to biofuel conversion, and resource colocation have strong impacts on the economic performance of algae cultivation sites

    Directory of Open Access Journals (Sweden)

    Erik R. Venteris

    2014-09-01

    Full Text Available Decisions involving strain selection, biomass to biofuel technology, and the location of cultivation facilities can strongly influence the economic viability of an algae-based biofuel enterprise. We summarize our past results in a new analysis to explore the relative economic impact of these design choices. Our growth model is used to predict average biomass production for two saline strains (Nannocloropsis salina, Arthrospira sp., one fresh to brackish strain (Chlorella sp., DOE strain 1412, and one freshwater strain (order Sphaeropleales. Biomass to biofuel conversion is compared between lipid extraction (LE and hydrothermal liquefaction (HTL technologies. National-scale models of water, CO2 (as flue gas, land acquisition, site leveling, construction of connecting roads, and transport of HTL oil to existing refineries are used in conjunction with estimates of fuel value (from HTL to prioritize and select from 88,692 unit farms (UF, 405 ha in pond area, a number sufficient to produce 136E+9 L yr-1 of renewable diesel (36 billion gallons yr-1. Strain selection and choice of conversion technology have large economic impacts, with differences between combinations of strains and biomass to biofuel technologies being up to $10 million dollars yr-1 UF-1. Results based on the most productive strain, HTL-based fuel conversion, and resource costs show that the economic potential between geographic locations within the selection can differ by up to $4 million yr-1 UF-1, with 1.8 BGY of production possible from the most cost-effective sites. The local spatial variability in site rank is extreme, with very high and low sites within 10s of km of each other. Colocation with flue gas sources has a strong influence on rank, but the most costly resource component varies from site to site. The highest rank UFs are located predominantly in Florida and Texas, but most states south of 37°N latitude contain promising locations.

  17. Using a Full Complex Site Transfer Function to Estimate Strong Ground Motion in Port-au-Prince (Haiti).

    Science.gov (United States)

    ST Fleur, S.; Courboulex, F.; Bertrand, E.; Mercier De Lepinay, B. F.; Hough, S. E.; Boisson, D.; Momplaisir, R.

    2017-12-01

    To assess the possible impact of a future earthquake in the urban area of Port-au-Prince (Haiti), we have implemented a simulation approach for complex ground motions produced by an earthquake. To this end, we have integrated local site effect in the prediction of strong ground motions in Port-au-Prince using the complex transfer functions method, which takes into account amplitude changes as well as phase changes. This technique is particularly suitable for basins where a conventional 1D digital approach proves inadequate, as is the case in Port-au-Prince. To do this, we use the results of the Standard Spectral Ratio (SSR) approach of St Fleur et al. (2016) to estimate the amplitude of the response of the site to a nearby rock site. Then, we determine the phase difference between sites, interpreted as changes in the phase of the signal related to local site conditions, using the signals of the 2010 earthquake aftershocks records. Finally, the accelerogram of the simulated earthquake is obtain using the technique of the inverse Fourier transform. The results of this study showed that the strongest soil motions are expected in neighborhoods of downtown Port-au-Prince and adjacent hills. In addition, this simulation method by complex transfer functions was validated by comparison with recorded actual data. Our simulated response spectra reproduce very well both the amplitude and the shape of the response spectra of recorded earthquakes. This new approach allowed to reproduce the lengthening of the signal that could be generated by surface waves at certain stations in the city of Port-au-Prince. However, two points of vigilance must be considered: (1) a good signal-to-noise ratio is necessary to obtain a robust estimate of the site-reference phase shift (ratio at least equal to 10); (2) unless the amplitude and phase changes are measured on strong motion records, this technique does not take non-linear effects into account.

  18. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

    Science.gov (United States)

    Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

    2016-12-12

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Size and shape dependence of CO adsorption sites on sapphire supported Fe microcrystals

    Science.gov (United States)

    Papageorgopoulos, C.; Heinemann, K.

    1985-01-01

    The surface structure and stoichiometry of alumina substrates, as well as the size, growth characteristics, and shape of Fe deposits on sapphire substrates have been investigated by low energy electron diffraction (LEED), Auger electron spectroscopy, electron energy loss spectroscopy, and X-ray photoemission spectroscopy (XPS), as well as work function measurements, in conjunction with transition electron microscopy observations. The substrates used in this work were the following: (1) new, clean Al2O3; (2) same surface amorphized by Ar ion bombardment; (3) same surface regenerated by 650 C annealing; (4) amorphous alumina films on Ta slab; and (5) polycrystal alumina films, obtained by heating amorphous films to 600 C. Substrate cleaning was found to be most effective in producing a reproducible surface upon oxygen RF plasma treatment. The Fe nucleation and growth process was found to depend strongly on the type of substrate surface and deposition conditions. Ar ion bombardment under beam flooding, and subsequent annealing at 650 C was found an effective means to restore the original Al2O3 (1102) surface for renewed Fe deposition.

  20. Adsorption of zinc(II) on hydrous iron oxides

    International Nuclear Information System (INIS)

    Music, S.; Ristic, M.

    1992-01-01

    The adsorption of Zn 2+ ions on amorphous Fe(OH 3 ) and α-Fe 2 O 3 , as a function of pH, has been investigated. In the pH region corresponding to the formation of positively charged Zn-hydroxy complexes, an abrupt increase in adsorption was observed. The influence of EDTA and glycine on the adsorption of Zn 2+ by α-Fe 2 O 3 has also been investigated. Strong suppression of the adsorption of Zn 2+ was observed for high [EDTA or Gly]/[Zn 2+ ] concentration ratios. The results of the adsorption of Zn 2+ in the presence of an organic ligand were explained by the formation of Zn-EDTA or Zn-glycine complexes and also by the occupation of adsorption sites by the free organic ligand. (author) 26 refs.; 6 figs

  1. Strain selection, biomass to biofuel conversion, and resource colocation have strong impacts on the economic performance of algae cultivation sites

    Energy Technology Data Exchange (ETDEWEB)

    Venteris, Erik R.; Wigmosta, Mark S.; Coleman, Andre M.; Skaggs, Richard

    2014-09-16

    Decisions involving strain selection, biomass to biofuel technology, and the location of cultivation facilities can strongly influence the economic viability of an algae-based biofuel enterprise. In this contribution we summarize our past results in a new analysis to explore the relative economic impact of these design choices. We present strain-specific growth model results from two saline strains (Nannocloropsis salina, Arthrospira sp.), a fresh to brackish strain (Chlorella sp., DOE strain 1412), and a freshwater strain of the order Sphaeropleales. Biomass to biofuel conversion is compared between lipid extraction (LE) and hydrothermal liquefaction (HTL) technologies. National-scale models of water, CO2 (as flue gas), land acquisition, site leveling, construction of connecting roads, and transport of HTL oil to existing refineries are used in conjunction with estimates of fuel value (from HTL) to prioritize and select from 88,692 unit farms (UF, 405 ha in pond area), a number sufficient to produce 136E+9 L yr-1 of renewable diesel (36 billion gallons yr-1, BGY). Strain selection and choice of conversion technology have large economic impacts, with differences between combinations of strains and biomass to biofuel technologies being up to $10 million dollars yr-1 UF-1. Results based on the most productive species, HTL-based fuel conversion, and resource costs show that the economic potential between geographic locations within the selection can differ by up to $4 million yr-1 UF-1, with 2.0 BGY of production possible from the most cost-effective sites. The local spatial variability in site rank is extreme, with very high and low rank sites within 10s of km of each other. Colocation with flue gas sources has a strong influence on site rank, but the most costly resource component varies from site to site. The highest rank sites are located predominantly in Florida and Texas, but most states south of 37°N latitude contain promising locations. Keywords: algae

  2. Kinetic and equilibrium studies of urea adsorption onto activated carbon: Adsorption mechanism

    OpenAIRE

    Kameda, Tomohito; Ito, Saya; Yoshioka, Toshiaki

    2017-01-01

    We found that activated carbon effectively removed urea from solution and that urea adsorption onto activated carbon followed a pseudo-second-order kinetic model. We classified the urea adsorption on activated carbon as physical adsorption and found that it was best described by the Halsey adsorption isotherm, suggesting that the multilayer adsorption of urea molecules on the adsorption sites of activated carbon best characterized the adsorption system. The mechanism of adsorption of urea by ...

  3. SISMA (Site of Italian Strong Motion Accelerograms): a Web-Database of Ground Motion Recordings for Engineering Applications

    International Nuclear Information System (INIS)

    Scasserra, Giuseppe; Lanzo, Giuseppe; D'Elia, Beniamino; Stewart, Jonathan P.

    2008-01-01

    The paper describes a new website called SISMA, i.e. Site of Italian Strong Motion Accelerograms, which is an Internet portal intended to provide natural records for use in engineering applications for dynamic analyses of structural and geotechnical systems. SISMA contains 247 three-component corrected motions recorded at 101 stations from 89 earthquakes that occurred in Italy in the period 1972-2002. The database of strong motion accelerograms was developed in the framework of a joint project between Sapienza University of Rome and University of California at Los Angeles (USA) and is described elsewhere. Acceleration histories and pseudo-acceleration response spectra (5% damping) are available for download from the website. Recordings can be located using simple search parameters related to seismic source and the recording station (e.g., magnitude, V s30 , etc) as well as ground motion characteristics (e.g. peak ground acceleration, peak ground velocity, peak ground displacement, Arias intensity, etc.)

  4. Skin colonisation at the catheter exit site is strongly associated with catheter colonisation and catheter-related sepsis.

    Science.gov (United States)

    Ponnusamy, Vennila; Perperoglou, Aris; Venkatesh, Vidheya; Curley, Anna; Brown, Nicholas; Tremlett, Catherine; Clarke, Paul

    2014-12-01

    The commonest mode of catheter colonisation is via the extraluminal route with skin bacteria. Catheter-related sepsis causes significant mortality and morbidity in neonates. Our aim was to study the relationships between culture-positive catheter exit site skin swabs, percutaneous central venous catheter segments and blood to determine the magnitude of associations between exit site skin colonisation, catheter colonisation and catheter-related sepsis. In a prospective study, an exit site skin swab and three formerly in vivo catheter segments (proximal, middle and tip) were taken for culture at catheter removal. In those neonates who were clinically unwell at catheter removal, a peripheral blood culture was also collected. Univariate and multivariate analyses were used to study associations. Skin swabs were culture positive in 39 (21%) of 187 catheter removals. With a culture-positive skin swab, the risk of associated catheter colonisation was nearly eight times higher (OR: 7.84, 95% CI: 3.59-17.15) and the risk of definite catheter-related sepsis with the same organism was nearly 10 times higher (OR 9.86, 95% CI: 3.13-31.00). Culture-positive skin swabs from the catheter exit site were strongly associated with catheter colonisation and with definite catheter-related sepsis with the same organism. These data provide further evidence supporting catheter colonisation via the extraluminal route and highlight the importance of optimising skin disinfection before catheter insertion. ©2014 Foundation Acta Paediatrica. Published by John Wiley & Sons Ltd.

  5. A theoretical investigation of water adsorption on titanium dioxide surfaces

    Science.gov (United States)

    Fahmi, Adil; Minot, Christian

    1994-03-01

    Water adsorption on various crystallographic faces of TiO 2 (anatase and rutile) are calculated using a periodic Hartree-Fock method. Titanium oxide is an amphoteric compound. Water adsorbs on the acidic site, the titanium atom, and then dissociates to give hydroxyl groups. The adsorption energy is larger on the (110) face of the rutile structure than on other faces and is correlated with its very acidic sites. The OH groups are oriented to maximize hydrogen bonding. Hydrogen bonding is particularly important for molecular adsorption on the (100) face of the rutile structure; in this case, the molecular adsorption becomes competitive with the dissociative one. The thermodynamics of water adsorption strongly favor dissociation when singly-coordinated oxygen atoms are present on the surface as it is in a perfectly truncated anatase surface.

  6. Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation.

    Science.gov (United States)

    Moghadam, Peyman Z; Ivy, Joshua F; Arvapally, Ravi K; Dos Santos, Antonio M; Pearson, John C; Zhang, Li; Tylianakis, Emmanouil; Ghosh, Pritha; Oswald, Iain W H; Kaipa, Ushasree; Wang, Xiaoping; Wilson, Angela K; Snurr, Randall Q; Omary, Mohammad A

    2017-05-01

    FMOF-1 is a flexible, superhydrophobic metal-organic framework with a network of channels and side pockets decorated with -CF 3 groups. CO 2 adsorption isotherms measured between 278 and 313 K and up to 55 bar reveal a maximum uptake of ca. 6.16 mol kg -1 (11.0 mol L -1 ) and unusual isotherm shapes at the higher temperatures, suggesting framework expansion. We used neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N 2 , O 2 , and CO 2 . Neutron diffraction in situ experiments on the crystalline powder show that CO 2 molecules are favourably adsorbed at three distinct adsorption sites in the large channels of FMOF-1 and cannot access the small pockets in FMOF-1 at 290 K and oversaturated pressure at 61 bar. Stepped adsorption isotherms for N 2 and O 2 at 77 K can be explained by combining Monte Carlo simulations in several different crystal structures of FMOF-1 obtained from neutron and X-ray diffraction under different conditions. A similar analysis is successful for CO 2 adsorption at 278 and 283 K up to ca. 30 bar; however, at 298 K and pressures above 30 bar, the results suggest even more substantial expansion of the FMOF-1 framework. The measured contact angle for water on an FMOF-1 pellet is 158°, demonstrating superhydrophobicity. Simulations and adsorption measurements also show that FMOF-1 is hydrophobic and water is not adsorbed in FMOF-1 at room temperature. Simulated mixture isotherms of CO 2 in the presence of 80% relative humidity predict that water does not influence the CO 2 adsorption in FMOF-1, suggesting that hydrophobic MOFs could hold promise for CO 2 capture from humid gas streams.

  7. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

    Science.gov (United States)

    Seminovski, Yohanna; Amaral, Rafael C.; Tereshchuk, Polina; Da Silva, Juarez L. F.

    2018-01-01

    Platinum (Pt) atoms in the bulk face-centered cubic structure have neutral charge because they are equivalent by symmetry, however, in clean Pt surfaces, the effective charge on Pt atoms can turn slightly negative (anionic) or positive (cationic) while increasing substantially in magnitude for defected (low-coordinated) Pt sites. The effective charge affect the adsorption properties of molecular species on Pt surfaces and it can compete in importance with the coupling of the substrate-molecule electronic states. Although several studies have been reported due to the importance of Pt for catalysis, our understanding of the role played by low-coordinated sites is still limited. Here, we employ density functional theory within the Perdew-Burke-Ernzerhof exchange-correlation functional and the D3 van der Waals (vdW) correction to investigate the role of the cationic and anionic Pt sites on the adsorption properties of ethanol and water on defected Pt4/Pt(111) substrates. Four substrates were carefully selected, namely, two two-dimensional (2D) Pt4 configurations (2D-strand and 2D-island) and two tri-dimensional (3D) Pt4 (3D-fcc and 3D-hcp), to understand the role of coordination, effective charge, and coupling of the electronic states in the adsorption properties. From the Bader charge analysis, we identified the cationic and anionic sites among the Pt atoms exposed to the vacuum region in the Pt4/Pt(111) substrates. We found that ethanol and water bind via the anionic O atoms to the low-coordinated defected Pt sites of the substrates, where the angle PtOH is nearly 100° for most configurations. In the 3D-fcc or 3D-hcp defected configurations, the lowest-coordinated Pt atoms are anionic, hence, those Pt sites are not preferable for the adsorption of O atoms. The charge transfer from water and ethanol to the Pt substrates has similar magnitude for all cases, which implies similar Coulomb contribution to the adsorption energy. Moreover, we found a correlation of the

  8. Adsorption and separation of CO{sub 2} on Fe(II)-MOF-74: Effect of the open metal coordination site

    Energy Technology Data Exchange (ETDEWEB)

    Lou, Wolong; Yang, Jiangfeng; Li, Libo; Li, Jinping, E-mail: Jpli211@hotmail.com

    2014-05-01

    We describe the successful synthesis of Fe{sub 2}(dobdc) (dobdc{sup 4−}=2, 5-dioxido-1, 4-benzenedicarboxylate), which has an open metal coordination site Fe(II), and investigate the adsorption properties of three important molecules CO{sub 2}, CH{sub 4} and N{sub 2} on Fe{sub 2}(dobdc) and an oxidized analog, Fe{sub 2}(O{sub 2})(dobdc). We found that CO{sub 2} adsorption isotherm of Fe{sub 2}(dobdc) at 10 bar was very different from Fe{sub 2}(O{sub 2})(dobdc), with the capacities of 144.5 cm{sup 3} g{sup −1} and 98.1 cm{sup 3} g{sup −1}, respectively. The adsorption capacities for CH{sub 4} were 75.8 cm{sup 3} g{sup −1} and 36.8 cm{sup 3} g{sup −1}, respectively, at 10 bar in these materials. Using ideal adsorbed solution theory (IAST), we obtain the adsorption selectivity for CO{sub 2} using equimolar mixtures of CO{sub 2}/CH{sub 4} and CO{sub 2}/N{sub 2} with Fe{sub 2}(dobdc) and Fe{sub 2}(O{sub 2})(dobdc) as a function of pressure. Fe{sub 2}(dobdc) has a higher, more stable separation factor. - Graphical abstract: The selectivity of CO{sub 2}/CH{sub 4} mixture (50%/50%) on Fe{sub 2}(dobdc) and Fe{sub 2}(O{sub 2})(dobdc). - Highlights: • We explored the contrastive adsorption of CO{sub 2}, CH{sub 4}, and N{sub 2} in Fe{sub 2}(dobdc) and Fe{sub 2}(O{sub 2})(dobdc) for the first time. • Through IAST, we obtain the adsorption selectivity for CO{sub 2} from the equimolar mixture of CO{sub 2}/CH{sub 4} and CO{sub 2}/N{sub 2} for Fe{sub 2}(dobdc) and Fe{sub 2}(O{sub 2})(dobdc). • We determined that the open coordination site of Fe(II) is the main reason for different adsorption performances.

  9. A ChIP-Seq benchmark shows that sequence conservation mainly improves detection of strong transcription factor binding sites.

    Directory of Open Access Journals (Sweden)

    Tony Håndstad

    Full Text Available BACKGROUND: Transcription factors are important controllers of gene expression and mapping transcription factor binding sites (TFBS is key to inferring transcription factor regulatory networks. Several methods for predicting TFBS exist, but there are no standard genome-wide datasets on which to assess the performance of these prediction methods. Also, it is believed that information about sequence conservation across different genomes can generally improve accuracy of motif-based predictors, but it is not clear under what circumstances use of conservation is most beneficial. RESULTS: Here we use published ChIP-seq data and an improved peak detection method to create comprehensive benchmark datasets for prediction methods which use known descriptors or binding motifs to detect TFBS in genomic sequences. We use this benchmark to assess the performance of five different prediction methods and find that the methods that use information about sequence conservation generally perform better than simpler motif-scanning methods. The difference is greater on high-affinity peaks and when using short and information-poor motifs. However, if the motifs are specific and information-rich, we find that simple motif-scanning methods can perform better than conservation-based methods. CONCLUSIONS: Our benchmark provides a comprehensive test that can be used to rank the relative performance of transcription factor binding site prediction methods. Moreover, our results show that, contrary to previous reports, sequence conservation is better suited for predicting strong than weak transcription factor binding sites.

  10. Construction of iron-polymer-graphene nanocomposites with low nonspecific adsorption and strong quenching ability for competitive immunofluorescent detection of biomarkers in GM crops.

    Science.gov (United States)

    Yin, Kaifei; Liu, Anran; Shangguan, Li; Mi, Li; Liu, Xu; Liu, Yuanjian; Zhao, Yuewu; Li, Ying; Wei, Wei; Zhang, Yuanjian; Liu, Songqin

    2017-04-15

    We developed a new immunofluorescent biosensor by utilizing a novel nanobody (Nb) and iron-polymer-graphene nanocomposites for sensitive detection of 5-enolpyruvylshikimate-3-phosphate synthase from Agrobacdterium tumefaciens strain CP4 (CP4-EPSPS), which considered as biomarkers of genetically modified (GM) crops. Specifically, we prepared iron doped polyacrylic hydrazide modified reduced graphene nanocomposites (Fe@RGO/PAH) by in-situ polymerization approach and subsequent a one-pot reaction with hydrazine. The resulting Fe@RGO/PAH nanocomposites displayed low nonspecific adsorption to analytes (11% quenching caused by nonspecific adsorption) due to electrostatic, energetic and steric effect of the nanocomposites. After Nb immobilizing, the as-prepared Fe@RGO/PAH/Nbs showed good selectivity and high quenching ability (92% quenching) in the presence of antigen (Ag) and polyethylene glycol (PEG) modified CdTe QDs (Ag/QDs@PEG), which is a nearly 4 fold than that of the unmodified GO in same condition. The high quenching ability of Fe@RGO/PAH/Nbs can be used for detection of CP4-EPSPS based on competitive immunoassay with a linearly proportional concentration range of 5-100ng/mL and a detection limit of 0.34ng/mL. The good stability, reproducibility and specificity of the resulting immunofluorescent biosensor are demonstrated and might open a new window for investigation of fluorescent sensing with numerous multifunctional graphene based materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. Structure sensitivity in adsorption

    DEFF Research Database (Denmark)

    Hammer, Bjørk; Nielsen, Ole Holm; Nørskov, Jens Kehlet

    1997-01-01

    The structure sensitivity of CO adsorption on different flat, stepped, kinked and reconstructed Pt surfaces is studied using large-scale density-functional calculations. We find an extremely strong structure sensitivity in the adsorption energy with variations up to 1 eV (or 100%) from one...

  12. Adsorption of NO on the Rh-13, Pd-13, Ir-13, and Pt-13 Clusters: A Density Functional Theory Investigation

    DEFF Research Database (Denmark)

    Piotrowski, Mauricio J.; Piquini, Paulo; Zeng, Zhenhua

    2012-01-01

    of real catalyst devices. In this study, we report a density functional theory study of the adsorption properties of NO on the TM13 (TM = Rh, Pd, Ir, Pt) clusters employing the projected augmented wave method. We found that the interaction of NO with TM13 is much more complex than that for NO/TM(111......). In particular, for low symmetry TM13 clusters, there is a strong rearrangement of the electronic charge density upon NO adsorption and, as a consequence, the adsorption energy shows a very complex dependence even for adsorption sites with the same local effective coordination. We found a strong enhancement...

  13. Competitive adsorption of arsenate and phosphate onto calcite; experimental results and modeling with CCM and CD-MUSIC

    DEFF Research Database (Denmark)

    Sø, Helle Ugilt; Postma, Dieke; Jakobsen, Rasmus

    2012-01-01

    in adsorption of both arsenate and phosphate is most likely due to competition for the same sorption sites at the calcite surface, considering the similarity in sorption edges, pKa’s and geometry of the two anions. The strong reduction in arsenate adsorption by competition with phosphate suggests...

  14. Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

    Czech Academy of Sciences Publication Activity Database

    Rubeš, M.; Grajciar, L.; Bludský, Ota; Wiersum, A. D.; Llewellyn, P. L.; Nachtigall, P.

    2012-01-01

    Roč. 13, č. 2 (2012), s. 488-495 ISSN 1439-4235 R&D Projects: GA MŠk LC512 Grant - others:GA MŠk(CZ) 7E09111; 7th framework programme(XE) 228862 Institutional research plan: CEZ:AV0Z40550506 Keywords : ab initio calculations * adsorption * density functional calculations * metal - organic frameworks * microcalorimetry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.349, year: 2012

  15. Carbon monoxide adsorption on low-silica zeolites-from single to dual and to multiple cation sites

    Czech Academy of Sciences Publication Activity Database

    Otero Areán, C.; Rodríguez Delgado, M.; López Bauca, C.; Vrbka, Luboš; Nachtigall, Petr

    2007-01-01

    Roč. 9, č. 33 (2007), s. 4657-4661 ISSN 1463-9076 R&D Projects: GA MŠk LC512; GA ČR GA203/06/0324 Grant - others: UIB (ES) MAT2005-05350 Institutional research plan: CEZ:AV0Z40550506 Keywords : zeolite * adsorption * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.343, year: 2007

  16. Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption.

    Science.gov (United States)

    Das, Susanta; Pal, Sourav; Krishnamurty, Sailaja

    2013-09-12

    Aluminum clusters are now technologically important due to their high catalytic activity. Our present study on the small-sized aluminum clusters applies density functional theory (DFT)-based reactivity descriptors to identify potential sites for adsorption and eventual chemical reaction. Depending on symmetry, susceptibility of various type of reactive sites within a cluster toward an impending electrophilic and/or nucleophilic attack is predicted using the reactivity descriptors. In addition, the study devises general rules as to how the size, shape, and charge of the cluster influences the number of available sites for an electrophilic and/or nucleophilic attack. The predictions by reactivity descriptors are validated by performing an explicit adsorption of water molecule on Al clusters with four atoms. The adsorption studies demonstrate that the most stable water-cluster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.

  17. Oxygen adsorption on the Al₉Co₂(001) surface: first-principles and STM study.

    Science.gov (United States)

    Villaseca, S Alarcón; Loli, L N Serkovic; Ledieu, J; Fournée, V; Gille, P; Dubois, J-M; Gaudry, E

    2013-09-04

    Atomic oxygen adsorption on a pure aluminum terminated Al9Co2(001) surface is studied by first-principle calculations coupled with STM measurements. Relative adsorption energies of oxygen atoms have been calculated on different surface sites along with the associated STM images. The local electronic structure of the most favourable adsorption site is described. The preferential adsorption site is identified as a 'bridge' type site between the cluster entities exposed at the (001) surface termination. The Al-O bonding between the adsorbate and the substrate presents a covalent character, with s-p hybridization occurring between the states of the adsorbed oxygen atom and the aluminum atoms of the surface. The simulated STM image of the preferential adsorption site is in agreement with experimental observations. This work shows that oxygen adsorption generates important atomic relaxations of the topmost surface layer and that sub-surface cobalt atoms strongly influence the values of the adsorption energies. The calculated Al-O distances are in agreement with those reported in Al2O and Al2O3 oxides and for oxygen adsorption on Al(111).

  18. Facile Assembly of 3D Porous Reduced Graphene Oxide/Ultrathin MnO2 Nanosheets-S Aerogels as Efficient Polysulfide Adsorption Sites for High-Performance Lithium-Sulfur Batteries.

    Science.gov (United States)

    Zhao, Xiaojun; Wang, Hui; Zhai, Gaohong; Wang, Gang

    2017-05-23

    Rechargeable lithium-sulfur (Li-S) batteries are receiving much attention due to their high specific capacity, low cost, and environmental friendliness. Nonetheless, fast capacity decay and low specific capacity still limit their practical implementation. Herein, we report a facile strategy to overcome these challenges by the design and fabrication of 3D porous reduced graphene oxide/ultrathin MnO 2 nanosheets-S aerogel (rGM-SA) composites for Li-S batteries. By a simple solvothermal reaction process, nanosized S atoms are homogeneously decorated into the 3D scaffold formed by reduced graphene oxide (rGO) and MnO 2 nanosheets, which can form the homogeneous rGM-SA composites. In this porous network architecture, rGO serves as an electron and ion transfer pathway, a physical adsorption site for polysulfides, and provides structural stability. The ultrathin MnO 2 nanosheets provide strong binding sites for trapping polysulfide intermediates. The 3D porous rGO/MnO 2 architecture enables rapid ion transport and buffers volume expansion of sulfur during discharge. The rGM-SA composites can be directly used as lithium-sulfur battery cathodes without using binder and conductive additive. As a result of this multifunctional arrangement, the rGM-SA composites exhibit high and stable-specific capacities over 200 cycles and excellent high-rate performances. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. An Efficient Pd-Sn Catalyst Supported on MWNTs for Hydrogenation of High Concentrated Acetylene Feedstocks: The Potential Role of Isolated Adsorption Site

    Directory of Open Access Journals (Sweden)

    E. Esmaeili

    2014-04-01

    Full Text Available In the present study, tin-promoted Pd/MWNTs nanocatalystwas synthesized via polyol technique for application in hydrogenation of high-concentrated acetylene feedstocks. TEM images showed a restricted distribution of nanoparticles in the range of 3-5 nm. The results indicated that nanoparticles sizes were resistant to further catalyst deactivation. XRD patterns signified alloying between Pd and Sn which contained a high percentage of ordered intermetallic structures (70.8%, as confirmed by XPS. According to the results, pore blocking and/or fouling was known as the main reasons of the catalyst deactivation. Here, we supposed a novel deactivation mechanism based on which dehydrogenation susceptibility of carbonaceous species (green oil played a significant role in the formation of the isolated adsorption sites and then, catalyst deactivation.

  20. The number of metastatic sites for stage IIIA endometrial carcinoma, endometrioid cell type, is a strong negative prognostic factor

    NARCIS (Netherlands)

    Jobsen, Jan J.; Naudin ten Cate, Lambert; Lybeert, Marnix L.M.; van der Steen-Banasik, Elzbieta M.; Scholten, A.M.; van der Palen, Jacobus Adrianus Maria; van der Palen, J.; Slot, Annerie; Stenfert Kroese, Marika C.; Schutter, Eltjo M.; Siesling, Sabine

    2010-01-01

    The aim of this study was to look at the impact of the number of sites with tumour involvement on outcome for patients with stage IIIA endometrioid-type endometrial carcinoma. Patients and methods: 141 patients stage IIIA were included. A central histopathological review was performed. Patients

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

    Science.gov (United States)

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

    2013-01-01

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

  2. Oxygen adsorption on the Al9Co2(001) surface: first-principles and STM study

    International Nuclear Information System (INIS)

    Villaseca, S Alarcón; Loli, L N Serkovic; Ledieu, J; Fournée, V; Dubois, J-M; Gaudry, É; Gille, P

    2013-01-01

    Atomic oxygen adsorption on a pure aluminum terminated Al 9 Co 2 (001) surface is studied by first-principle calculations coupled with STM measurements. Relative adsorption energies of oxygen atoms have been calculated on different surface sites along with the associated STM images. The local electronic structure of the most favourable adsorption site is described. The preferential adsorption site is identified as a ‘bridge’ type site between the cluster entities exposed at the (001) surface termination. The Al–O bonding between the adsorbate and the substrate presents a covalent character, with s–p hybridization occurring between the states of the adsorbed oxygen atom and the aluminum atoms of the surface. The simulated STM image of the preferential adsorption site is in agreement with experimental observations. This work shows that oxygen adsorption generates important atomic relaxations of the topmost surface layer and that sub-surface cobalt atoms strongly influence the values of the adsorption energies. The calculated Al–O distances are in agreement with those reported in Al 2 O and Al 2 O 3 oxides and for oxygen adsorption on Al(111). (paper)

  3. Adsorption site and structure determination of c(2x2) N{sub 2}/Ni(100) using angle-resolved photoemission extended fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Moler, E.J.; Kellar, S.A.; Huff, W.R.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The authors have determined the atomic spatial structure of c(2x2) N2Ni(100) with Angle-Resolved Photoemission Extended Fine Structure (ARPEFS) from the nitrogen 1s core level using monochromatized x-rays from beamline 6.1 at SSRL and beamline 9.3.2 at the ALS. The chemically shifted N 1s peak intensities were summed together to obtain ARPEFS curves for both nitrogen atoms in the molecule. They used a new, highly-optimized program based on the Rehr-Albers scattering matrix formalism to find the adsorption site and to quantitatively determine the bond-lengths. The nitrogen molecule stands upright at an atop site, with a N-Ni bond length of 2.25(1) {angstrom}, a N-N bond length of 1.10(7) {angstrom}, and a first layer Ni-Ni spacing of 1.76(4) {angstrom}. The shake-up peak shows an identical ARPEFS diffraction pattern, confirming its intrinsic nature and supporting a previous use of this feature to decompose the peak into contributions from the chemically inequivalent nitrogen atoms. Comparison to a previously published theoretical treatment of N-N-Ni and experimental structures of analogous adsorbate systems demonstrates the importance of adsorbate-adsorbate interactions in weakly chemisorbed systems.

  4. New particle formation in the presence of a strong biomass burning episode at a downwind rural site in PRD, China

    Directory of Open Access Journals (Sweden)

    Z. B. Wang

    2013-02-01

    Full Text Available In order to characterise the features of particle pollution in the Pearl River Delta (PRD region, a 1-month intensive campaign was conducted at the rural supersite (Kaiping in the autumn of 2008. In total, 12 new particle formation (NPF events are identified out of 30 campaign days. The results show that in the case of higher source and sink values, the result of the competition between source and sink is more likely the key limiting factor to determine the observation of NPF events at Kaiping. One episode with consecutive NPF events in the presence of strong biomass burning plume was observed between 10 and 15 November. The elevation of particle volume concentration (6.1 µm3/cm3/day is due to the coaction by the local biomass burning and secondary transformation. Organics and sulphates are the major components in PM1, accounting for 42 and 35% of the mass concentration, respectively. In this study, a rough estimation is applied to quantify the contributions of diverse sources to the particle number concentration. On average, the primary emission and secondary formation provide 28 and 72% of particle number concentration and 21 and 79% of mass concentration, respectively.

  5. Shear Wave Velocity and Site Amplification Factors for 25 Strong-Motion Instrument Stations Affected by the M5.8 Mineral, Virginia, Earthquake of August 23, 2011

    Science.gov (United States)

    Kayen, Robert E.; Carkin, Brad A.; Corbett, Skye C.; Zangwill, Aliza; Estevez, Ivan; Lai, Lena

    2015-01-01

    Vertical one-dimensional shear wave velocity (Vs) profiles are presented for 25 strong-motion instrument sites along the Mid-Atlantic eastern seaboard, Piedmont region, and Appalachian region, which surround the epicenter of the M5.8 Mineral, Virginia, Earthquake of August 23, 2011. Testing was performed at sites in Pennsylvania, Maryland, West Virginia, Virginia, the District of Columbia, North Carolina, and Tennessee. The purpose of the study is to determine the detailed site velocity profile, the average velocity in the upper 30 meters of the profile (VS,30), the average velocity for the entire profile (VS,Z), and the National Earthquake Hazards Reduction Program (NEHRP) site classification. The Vs profiles are estimated using a non-invasive continuous-sine-wave method for gathering the dispersion characteristics of surface waves. A large trailer-mounted active source was used to shake the ground during the testing and produce the surface waves. Shear wave velocity profiles were inverted from the averaged dispersion curves using three independent methods for comparison, and the root-mean square combined coefficient of variation (COV) of the dispersion and inversion calculations are estimated for each site.

  6. Cation siting in low-silica zeolites with potential applications in pressure swing adsorption technology and structural studies of novel tectosilicates

    Science.gov (United States)

    Burton, Allen Wayne

    Adsorption and catalytic phenomena in zeolites are influenced by coulombic interactions within zeolite structure as well as by size restrictions imposed by zeolitic micropores. In the first part of this thesis, we investigate materials with potential applications in the selective adsorption of nitrogen. Studies have indicated the performance of LiX adsorbents correlates with the number of accessible lithium cations in the zeolite. However, in zeolite LiX only one-third of the lithium cations interact with adsorbed molecules. This prompted our investigation of other low-silica zeolites. The first zeolite examined was a cancrinite prepared in the presence of 1,3-butanediol. Neutron diffraction studies on the lithium-exchanged cancrinite suggest most of the lithium cations are ideally positioned within the micropores. However, our experiments show that carbonate anions are occluded within the micropores of this cancrinite. Another material examined in this study was zeolite (Ba,K)-GL. Neutron diffraction experiments show that 49 of the extraframework charges are located in the micropores. Unfortunately, less than 20% of these cations are replaced after lithium-exchange. We also attempted to directly synthesize a (Ba,Li)-GL. However, diffraction experiments and chemical analyses show that most of the extraframework charge is compensated by barium. Because of molecular size restrictions imposed by currently known zeolites, there is continued interest in the synthesis of materials that can be used for processing large molecules. This motivated our investigation of two tectosilicates MCM-61 and MCM-47. MCM-61 is an aluminosilicate made in the presence of the potassium-18-Crown-6 complex. Our structure solution shows MCM-61 is formed from novel [610412] polyhedral cage units that connect to form 18-membered-ring cages. The structure of MCM-61 suggests that crown ethers, azamacrocycles, and cryptands may be useful for the syntheses of extra-large pore zeolites. MCM-47 is

  7. Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces

    KAUST Repository

    Muir, J. N.

    2012-01-01

    Studies of the modes of adsorption and the associated changes in electronic structures of renewable organic compounds are needed in order to understand the fundamentals behind surface reactions of catalysts for future energies. Using planewave density functional theory (DFT) calculations, the adsorption of ethanol on perfect and O-defected TiO 2 rutile (110) surfaces was examined. On both surfaces the dissociative adsorption mode on five-fold coordinated Ti cations (Ti 4+ 5c) was found to be more favourable than the molecular adsorption mode. On the stoichiometric surface E ads was found to be equal to 0.85 eV for the ethoxide mode and equal to 0.76 eV for the molecular mode. These energies slightly increased when adsorption occurred on the Ti 4+ 5c closest to the O-defected site. However, both considerably increased when adsorption occurred at the removed bridging surface O; interacting with Ti 3+ cations. In this case the dissociative adsorption becomes strongly favoured (E ads = 1.28 eV for molecular adsorption and 2.27 eV for dissociative adsorption). Geometry and electronic structures of adsorbed ethanol were analysed in detail on the stoichiometric surface. Ethanol does not undergo major changes in its structure upon adsorption with its C-O bond rotating nearly freely on the surface. Bonding to surface Ti atoms is a σ type transfer from the O2p of the ethanol-ethoxide species. Both ethanol and ethoxide present potential hole traps on O lone pairs. Charge density and work function analyses also suggest charge transfer from the adsorbate to the surface, in which the dissociative adsorptions show a larger charge transfer than the molecular adsorption mode. This journal is © 2012 the Owner Societies.

  8. Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces.

    Science.gov (United States)

    Muir, J M R; Muir, J N; Choi, Y; Idriss, H

    2012-09-14

    Studies of the modes of adsorption and the associated changes in electronic structures of renewable organic compounds are needed in order to understand the fundamentals behind surface reactions of catalysts for future energies. Using planewave density functional theory (DFT) calculations, the adsorption of ethanol on perfect and O-defected TiO(2) rutile (110) surfaces was examined. On both surfaces the dissociative adsorption mode on five-fold coordinated Ti cations (Ti(4+)(5c)) was found to be more favourable than the molecular adsorption mode. On the stoichiometric surface E(ads) was found to be equal to 0.85 eV for the ethoxide mode and equal to 0.76 eV for the molecular mode. These energies slightly increased when adsorption occurred on the Ti(4+)(5c) closest to the O-defected site. However, both considerably increased when adsorption occurred at the removed bridging surface O; interacting with Ti(3+) cations. In this case the dissociative adsorption becomes strongly favoured (E(ads) = 1.28 eV for molecular adsorption and 2.27 eV for dissociative adsorption). Geometry and electronic structures of adsorbed ethanol were analysed in detail on the stoichiometric surface. Ethanol does not undergo major changes in its structure upon adsorption with its C-O bond rotating nearly freely on the surface. Bonding to surface Ti atoms is a σ type transfer from the O2p of the ethanol-ethoxide species. Both ethanol and ethoxide present potential hole traps on O lone pairs. Charge density and work function analyses also suggest charge transfer from the adsorbate to the surface, in which the dissociative adsorptions show a larger charge transfer than the molecular adsorption mode.

  9. Numerical evaluation of Cs adsorption in PB column by extended Langmuir formula and one-dimensional adsorption model

    International Nuclear Information System (INIS)

    Hiroshi Ogawa; Akiko Kitajima; Hisashi Tanaka; Tohru Kawamoto

    2015-01-01

    Adsorption property of granulated Prussian blue adsorbent on radioactive cesium was evaluated for efficient decontamination in Fukushima area. The adsorbent was found to show an inflective adsorption isotherm, which was expressed by extended Langmuir formula with three adsorption sites. Adsorption speeds of each site were evaluated by time-dependent batch experiment. The simulation using derived parameters and one-dimensional adsorption model successfully reproduced the experimental data of cesium decontamination by small and large columns. (author)

  10. Global versus local adsorption selectivity

    Science.gov (United States)

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

    2015-10-01

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

  11. Rare gases adsorption and separation on silver doped adsorbent

    International Nuclear Information System (INIS)

    Deliere, Ludovic

    2015-01-01

    The Comprehensive Nuclear-Test-Ban Treaty (CTBT) implements means for detecting nuclear tests in an International Monitoring System (IMS). The Commissariat a l'Energie Atomique et aux Energies Alternatives (CEA) has developed in the mid-90's, the SPALAX system (Systeme de Prelevement d'Air en Ligne avec l'Analyse des radioXenons). Xenon analysis, including radioactive isotopes from the fission reaction during the explosion, requires the development of highly efficient process for xenon concentration. In this work, the adsorption and diffusion phenomena of noble gases are studied in silver exchanged ZSM-5 zeolite. The 'experience/Monte Carlo simulation' coupling is used to determine the essential thermodynamic data on the adsorption of noble gases and to characterize the adsorption sites. The presence of a strong adsorption site, identified as silver nanoparticles and intervening at low concentration of noble gases (including xenon and radon) in some silver exchanged zeolites, achieves adsorption and selectivity performance to date unrivaled. These results allow considering their use in many critical applications in the field of capture and separation of rare gases: rare gas industrial production, reprocessing of spent fuel from gas, radon in air pollution control. (author) [fr

  12. Adsorption isotherm special study. Final report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1993-05-01

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

  13. Adsorption isotherm special study. Final report

    International Nuclear Information System (INIS)

    1993-05-01

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

  14. Modification of the adsorptive properties of Ru(1010) by Cu

    International Nuclear Information System (INIS)

    Tikhov, M.; Kiskinova, M.

    1989-01-01

    The absorption of CO at 300 K on Ru(1010) modified with different amounts of Cu has been studied using Auger electron spectroscopy (AES), thermal desorption, electron energy loss spectroscopy (EELS), low energy electron loss diffraction (LEED) and work function (WF) measurements. It was found that the effect of the adsorbed Cu on the CO adsorption kinetics and energetics depends strongly on the actual Cu site occupation and Cu coverage θ Cu . The presence of Cu in the submonolayer region does not not cause changes in the CO initial sticking coefficient, S o , and initial dipole moment, μ o , but reduces the CO saturation coverage. At θ Cu larger than a monolayer, both S o and μ o are reduced, accompanied with a complete removal of the CO adsorption states at 300 K. The observed behaviour of the precursor state model for the adsorption and ensemble and ligand effects on modified surfaces. (author)

  15. Sorption of BTX mixtures to contaminated and uncontaminated site soils

    International Nuclear Information System (INIS)

    Uchrin, C.G.; Koshy, K.; Wojtenko, I.

    1995-01-01

    Both adsorption and desorption studies are being performed examining benzene, toluene, and meta-xylene (BTX) as single components, binary mixtures, and trinary mixture onto both existing contaminated soils as well as some uncontaminated reference soils. The contaminated soils were obtained from an oil refinery site and another industrial site in New Jersey. The oil refinery site soil did not exhibit significant amounts of either benzene, toluene or xylene but was contaminated with other compounds while the other industrial site soil was contaminated with toluene among other compounds. The organic carbon content of the soils ranged from 0.14 to 2.91 percent. Preliminary adsorption studies showed BTX to strongly sorb to these soils. The adsorption studies onto the reference soils also demonstrated the effect of organic matter on adsorption. Sequential batch desorption studies show the BTX to desorb quickly, reaching equilibrium within 48 hours. Long-term uptake and release were not noted with these soil/contaminant systems

  16. Detailed characterization and preliminary adsorption model for materials for an intermediate-scale reactive-transport experiment

    International Nuclear Information System (INIS)

    Ward, D.B.; Bryan, C.R.; Siegel, M.D.

    1994-01-01

    An intermediate-scale transport-model experiment, involving the migration of fluid and tracers (Li, Br, Ni) through a 6-m-high x 3-m-diameter caisson filled with Wedron 510 sand, is being carried out for the Yucca Mountain Site Characterization Project. The surface chemistry of the sand has been studied and a preliminary surface-complexation model of Ni adsorption has been formulated for use in transport calculations. XPS and leaching studies suggest that the surface of the quartz sand is partially covered by thin layers of Fe-oxyhydroxide and Ca-Mg carbonate and by flakes of kaolinite. Ni adsorption by the sand is strongly pH-dependent, showing no adsorption at pH 5 and near-total adsorption at pH 7. Ni adsorption edges for goethite and quartz, two components of the sand were also measured. Ni adsorption on pure quartz is only moderately pH-dependent and differs in shape and location from that of the sand, whereas Ni adsorption by goethite is strongly pH-dependent. A triple-layer surface-complexation model developed for goethite provides a good fit to the Ni-adsorption curve of the sand. Based on this model, the apparent surface area of the Fe-oxyhydroxide coating is estimated to be ∼560 m 2 /g, compatible with its occurrence as amorphous Fe-oxyhydroxide. Potentiometric titrations on the sand also differ from those of pure quartz and suggest that the effective surface area of the sand may be significantly greater than that measured by N 2 -BET gas adsorption. Attempts to model the adsorption characteristics of the bulk sand in terms of the properties of pure end member components suggest that much of the sand surface is inert. Although the exact mechanisms of Ni adsorption remain ambiguous, this preliminary adsorption model provides an initial set of parameters that can be used in transport calculations

  17. Adsorption of lanthanum to goethite in the presence of gluconate

    Energy Technology Data Exchange (ETDEWEB)

    Hull, Laurence C.; Sarah Pepper; Sue Clark

    2005-05-01

    Adsorption of Lanthanum to Goethite in the Presence of Gluconic Acid L. C. HULL,1 S. E. PEPPER2 AND S. B. CLARK2 1Idaho National Engineering and Environmental Laboratory, Idaho Falls, ID (hulllc@inel.gov) 2Washington State University, Pullman, WA (spepper@wsu.edu), (s_clark@wsu.edu) Lanthanide and trivalent-actinide elements in radioactive waste can pose risks to humans and ecological systems for many years. Organic complexing agents, from natural organic matter or the degradation of waste package components, can alter the mobility of these elements. We studied the effect of gluconic acid, as an analogue for cellulose degradation products, on the adsorption of lanthanum, representing lanthanide and trivalent-actinide elments, to goethite, representing natural iron minearals and degradation products of waste packages. Batch pH adsorption edge experiments were conducted with lanthanum alone, and with lanthanum and gluconate at a 1:1 mole ratio. Lanthanum concentrations studied were 0.1, 1, and 10 mM, covering a range from 10% to 1000% of the calculated available adsorption sites on goethite. In the absence of gluconate, lanthanum was primarily present in solution as free lanthanum ion. With gluconate present, free lanthanum concentration in solution decreased with increasing pH as step-wise deprotonation of the gluconate molecule increased the fraction lanthanum complexed with gluconate. Adsorption to the goethite surface was represented with the diffuse double-layer model. The number of adsorption sites and the intrinsic binding constants for the surface complexes were estimated from the pH adsorption edge data using the computer code FITEQL 4.0. Two surface reactions were used to fit the adsorption data in the absence of gluconate. A strong binding site with no proton release and a much higher concentration of weak binding sites with release of two protons per lanthanum adsorbed. The adsorption of lanthanum was not measurably affected by the presence of gluconate

  18. Chromate adsorption on amorphous iron oxyhydroxide in the presence of major groundwater ions

    Energy Technology Data Exchange (ETDEWEB)

    Zachara, J.M.; Girvin, D.C.; Schmidt, R.L.; Resch, C.T.

    1987-06-01

    Chromate adsorption on amorphous iron oxyhydroxide was investigated in dilute iron suspensions as a single solute and in solutions of increasing complexity containing CO2(g), SO4S (aq), H4SiO4(aq), and cations (K , MgS , CaS (aq)). In paired-solute systems (e.g., CrO4S -H2CO3*), anionic cosolutes markedly reduce CrO4S adsorption through a combination of competitive and electrostatic effects, but cations exert no appreciable influence. Additionally, H4SiO4 exhibits a strong time-dependent effect: CrO4S adsorption is greatly decreased with increasing H4SiO4 contact time. In multiple-ion mixtures, each anion added to the mixture decreases CrO4S adsorption further. Adsorption constants for the individual reactive solutes were used in the triple-layer model. The model calculations are in good agreement with the CrO4S adsorption data for paired- and multiple-solute systems. However, the model calculations underestimate CrO4S adsorption when surface site saturation is approached. Questions remain regarding the surface interactions of both CO2(aq) and H4SiO4. The results have major implications for the adsorption behavior of CrO4S and other oxyanions in subsurface waters.

  19. Theoretical insights into acetylene adsorption on nanoporous gold surfaces: Role of residual silver

    Science.gov (United States)

    Luo, Yafei; Chen, Zhongzhu; Xu, Zhigang; Yang, Donglin; Zhang, Jin; Tang, Dianyong

    2018-03-01

    Unveiling the acetylene adsorption is crucial for designing novel and highly active catalyst for the semihydrogenation of alkyne. In order to achieve this goal, we have studied C2H2 adsorption on the various nanoporous gold models in detail, including the Au(100), Au(111) and Au(321) slab models. The calculated results indicate that the C atoms of C2H2 experience rehybridization from sp toward sp2/sp3 when the adsorption occurs on bridge and hollow sites, which can be illustrated via the projected density of state (PDOS) and crystal orbital Hamilton population (COHP). Meanwhile, the formation of σ(Ausbnd C) bond is beneficial for facilitating acetylene adsorption and the kink Au atom plays an important role for the C2H2 adsorption. In addition, for C2H2 adsorption on the Ag doped nanoporous gold, the configurations strongly depend on the position of superficial unsubstituted Au atoms. Further, the inversely relationship has been found between the adsorption energies and number of the Ag substituents, demonstrating that the superficial Ag substituents are harmful for C2H2 adsorption and activation.

  20. Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yu-Juan [School of Materials Science and Engineering, University of Science and Technology Beijing, 100083 Beijing (China); Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); Lan, Jian-Hui; Wang, Lin; Wu, Qun-Yan; Wang, Cong-Zhi; Bo, Tao [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); Chai, Zhi-Fang [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); School of Radiological & Interdisciplinary Sciences and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, 215123 Suzhou (China); Shi, Wei-Qun, E-mail: shiwq@ihep.ac.cn [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China)

    2016-05-05

    Highlights: • Ti{sub 3}C{sub 2}(OH){sub 2} is firstly predicted to be an effective adsorbent for uranyl ions. • The bidentate coordination is energetically more favorable. • The uranyl ion prefers to bind with the deprotonated O adsorption site. • Chemical interaction and hydrogen bonds contribute to the adsorption mechanism. • The theoretical adsorption capacity can approach 595.3 mg/g. - Abstract: In this work, hydroxylated titanium carbide Ti{sub 3}C{sub 2}(OH){sub 2}, a representative of the two-dimensional transition metal carbides, has been predicted to be an effective adsorbent for uranyl ions in aqueous environments for the first time using density functional theory simulations. The calculations revealed that the uranyl ion can strongly bind with Ti{sub 3}C{sub 2}(OH){sub 2} nanosheet in aqueous solution regardless of the presence of anionic ligands such as OH{sup −}, Cl{sup −} and NO{sub 3}{sup −}. The bidentate coordination of uranyl to the surface is energetically more favorable than other adsorption configurations, and the uranyl ion prefers to bind with the deprotonated O adsorption site rather than the protonated one on the hydroxylated surface. During the adsorption process, the chemical adsorption as well as the formation of hydrogen bonds is the dominant factor.

  1. Efficient adsorptive removal of Congo red from aqueous solution by synthesized zeolitic imidazolate framework-8

    Directory of Open Access Journals (Sweden)

    Canlan Jiang

    2016-10-01

    Full Text Available Dyes exposure in aquatic environment creates risks to human health and biota due to their intrinsic toxic mutagenic and carcinogenic characteristics. In this work, a metal-organic frameworks materials, zeolitic imidazolate framework-8 (ZIF-8, was synthesized through hydrothermal reaction for the adsorptive removal of harmful Congo red (CR from aqueous solution. Results showed that the maximum adsorption capacity of CR onto ZIF-8 was ultrahigh as 1250 mg g−1. Adsorption behaviors can be successfully fitted by the pseudo-second order kinetic model and the Langmuir isotherm equation. Solution conditions (pH condition and the co-exist anions may influent the adsorption behaviors. The adsorption performance at various temperatures indicated the process was a spontaneous and endothermic adsorption reaction. The enhanced adsorption capacity was determined due to large surface area of ZIF-8 and the strong interactions between surface groups of ZIF-8 and CR molecules including the electrostatic interaction between external active sites Zn−OH on ZIF-8 -and −SO3 or –N=N– sites in CR molecule, and the π–π interaction.

  2. Adsorption Characteristics of Bixin on Acid- and Alkali-Treated Kaolinite in Aprotic Solvents

    Science.gov (United States)

    Rahmalia, Winda; Fabre, Jean-François; Usman, Thamrin

    2018-01-01

    The adsorption of bixin in aprotic solvents onto acid- and alkali-treated kaolinite was investigated. Kaolinite was treated three times, for 6 h each, with 8 M HCl or 5 M KOH. The adsorbents were characterized by XRD, FT-IR, EDS, and BET-N2. The effects of contact time and dye concentration on adsorption capacity and kinetics, electronic transition of bixin before and after adsorption, and also mechanism of bixin-kaolinite adsorption were investigated. Dye adsorption followed pseudo-second order kinetics and was faster in acetone than in dimethyl carbonate. The best adsorption results were obtained for KOH-treated kaolinite. In both of the solvents, the adsorption isotherm followed the Langmuir model and adsorption capacity was higher in dimethyl carbonate (q m = 0.43 mg/g) than in acetone (0.29 mg/g). The adsorption capacity and kinetics of KOH-treated kaolinite (q m = 0.43 mg/g, k 2 = 3.27 g/mg·min) were better than those of HCl-treated kaolinite (q m = 0.21 mg/g, k 2 = 0.25 g/mg·min) and natural kaolinite (q m = 0.18 mg/g, k 2 = 0.32 g/mg·min). There are shift in the band position of maximum intensity of bixin after adsorption on this adsorbent. Adsorption in this system seemed to be based essentially on chemisorption due to the electrostatic interaction of bixin with the strong basic and reducing sites of kaolinite. PMID:29581720

  3. Hydrogen Uptake on Coordinatively Unsaturated Metal Sites in VSB-5: Strong Binding Affinity Leading to High-Temperature D2/H2Selectivity.

    Science.gov (United States)

    Sharma, Amit; Lawler, Keith V; Wolffis, Jarod J; Eckdahl, Christopher T; McDonald, Cooper S; Rowsell, Jesse L C; FitzGerald, Stephen A; Forster, Paul M

    2017-12-26

    We examine the adsorption of hydrogen and deuterium into the nanoporous nickel phosphate, VSB-5. On the basis of gas sorption analysis, VSB-5 exhibits one of the highest measured H 2 heats of adsorption (HOA) for hydrogen (16 kJ/mol) yet reported. This high HOA is consistent with an unusually large red shift in the Q(1) and Q(0) hydrogen vibrational modes as measured with in situ infrared spectroscopy. The HOA for D 2 is measured to be 2 kJ/mol higher than that for H 2 . "Ideal adsorbed solution theory" analysis of H 2 and D 2 isotherms provides selectivities above 4 for deuterium at 140 K, suggesting that VSB-5 is a promising adsorbent for pressure-swing adsorption-type separations of hydrogen isotopes.

  4. Galactose adsorption on Ru(0001)

    Science.gov (United States)

    Alatalo, Matti; Puisto, Mikko

    2014-03-01

    In order to understand the valorisation of biomass, it is essential to study the behavior of sugar molecules on catalytic surfaces. We have studied the adsorption of galactose molecules on the Ru(0001) surface using first principles calculations. We present results for the fully relaxed configurations of the molecule at different adsorption sites. We also compare the effect of the inclusion of the van der Waals interactions on both the energetics of the free galactose molecule and the adsorption energy of galactose on Ru(0001). We compare our results, obtained using periodically repeated supercells, to those obtained with cluster calculations.

  5. Adsorption of peptides and small proteins with control access polymer permeation to affinity binding sites. Part I: Polymer permeation-immobilized metal ion affinity chromatography separation adsorbents with polyethylene glycol and immobilized metal ions.

    Science.gov (United States)

    González-Ortega, Omar; Porath, Jerker; Guzmán, Roberto

    2012-03-02

    Despite the many efforts to develop efficient protein purification techniques, the isolation of peptides and small proteins on a larger than analytical scale remains a significant challenge. Recovery of small biomolecules from diluted complex biological mixtures, such as human serum, employing porous adsorbents is a difficult task mainly due to the presence of concentrated large biomolecules that can add undesired effects in the system such as blocking of adsorbent pores, impairing diffusion of small molecules, or competition for adsorption sites. Adsorption and size exclusion chromatography (AdSEC) controlled access media, using polyethylene glycol (PEG) as a semi-permeable barrier on a polysaccharide matrix, have been developed and explored in this work to overcome such effects and to preferentially adsorb small molecules while rejecting large ones. In the first part of this work, adsorption studies were performed with small peptides and proteins from synthetic mixtures using controlled access polymer permeation adsorption (CAPPA) media created by effectively grafting PEG on an immobilized metal affinity chromatography (IMAC) agarose resin, where chelating agents and immobilized metal ions were used as the primary affinity binding sites. Synthetic mixtures consisted of bovine serum albumin (BSA) with small proteins, peptides, amino acids (such as histidine or Val⁴-Angiotensin III), and small molecules-spiked human serum. The synthesized hybrid adsorbent consisted of agarose beads modified with iminodiacetic (IDA) groups, loaded with immobilized Cu(II) ions, and PEG. These CAPPA media with grafted PEG on the interior and exterior surfaces of the agarose matrix were effective in rejecting high molecular weight proteins. Different PEG grafting densities and PEG of different molecular weight were tested to determine their effect in rejecting and controlling adsorbent permeation properties. Low grafting density of high molecular weight PEG was found to be as

  6. Adsorption orientations and immunological recognition of antibodies on graphene

    Science.gov (United States)

    Vilhena, J. G.; Dumitru, A. C.; Herruzo, Elena T.; Mendieta-Moreno, Jesús I.; Garcia, Ricardo; Serena, P. A.; Pérez, Rubén

    2016-07-01

    Large-scale molecular dynamics (MD) simulations and atomic force microscopy (AFM) in liquid are combined to characterize the adsorption of Immunoglobulin G (IgG) antibodies over a hydrophobic surface modeled with a three-layer graphene slab. We consider explicitly the water solvent, simulating systems with massive sizes (up to 770 000 atoms), for four different adsorption orientations. Protocols based on steered MD to speed up the protein diffusion stage and to enhance the dehydration process are combined with long simulation times (>150 ns) in order to make sure that the final adsorption states correspond to actual stable configurations. Our MD results and the AFM images demonstrate that the IgG antibodies are strongly adsorbed, do not unfold, and retain their secondary and tertiary structures upon deposition. Statistical analysis of the AFM images shows that many of the antibodies adopt vertical orientations, even at very small coverages, which expose at least one Fab binding site for recognition events. Single molecule force spectroscopy experiments demonstrate the immunological response of the deposited antibodies by recognizing its specific antigens. The above properties together with the strong anchoring and preservation of the secondary structure, make graphene an excellent candidate for the development of immunosensors.Large-scale molecular dynamics (MD) simulations and atomic force microscopy (AFM) in liquid are combined to characterize the adsorption of Immunoglobulin G (IgG) antibodies over a hydrophobic surface modeled with a three-layer graphene slab. We consider explicitly the water solvent, simulating systems with massive sizes (up to 770 000 atoms), for four different adsorption orientations. Protocols based on steered MD to speed up the protein diffusion stage and to enhance the dehydration process are combined with long simulation times (>150 ns) in order to make sure that the final adsorption states correspond to actual stable configurations. Our

  7. Competitive adsorption of arsenate and phosphate onto calcite; experimental results and modeling with CCM and CD-MUSIC

    Science.gov (United States)

    Sø, Helle Ugilt; Postma, Dieke; Jakobsen, Rasmus; Larsen, Flemming

    2012-09-01

    The competitive adsorption of arsenate and phosphate onto calcite was studied in batch experiments using calcite-equilibrated solutions. The solutions had circum-neutral pH (7-8.3) and covered a wide span in the activity of Ca2+ and CO32-. The results show that the adsorption of arsenate onto calcite is strongly reduced by the presence of phosphate, whereas phosphate adsorption is only slightly reduced by arsenate addition. Simultaneous and sequential addition (3 h apart) yields the same reduction in adsorption, underlining the high reversibility of the system. The reduction in adsorption of both arsenate and phosphate is most likely due to competition for the same sorption sites at the calcite surface, considering the similarity in sorption edges, pKa's and geometry of the two anions. The strong reduction in arsenate adsorption by competition with phosphate suggests that adsorption of arsenate onto calcite is of minor importance in most groundwater aquifers, as phosphate is often present at concentration levels sufficient to significantly reduce arsenate adsorption. The CD-MUSIC model for calcite was used successfully to model adsorption of arsenate and phosphate separately. By combining the models for single sorbate systems the competitive adsorption of phosphate and arsenate onto calcite in the binary system could be predicted. This is in contrast to the constant capacitance model (CCM) which under-predicted the competition when combining the models for single sorbate systems. This study clearly shows the importance of performing competitive adsorption studies for validation of multi-component models and for estimating the mobility of an ion in the environment.

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

    Science.gov (United States)

    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 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.

  9. Effects of pH and phosphate on glyphosate adsorption to Argentina soils.

    Science.gov (United States)

    De Geronimo, Eduardo; Aparicio, Virginia; Costa, José Luis

    2017-04-01

    Glyphosate is a non-selective, post-emergence herbicide that is widely used in Argentina. Due to the similar molecular structures, glyphosate and phosphate compete for the same adsorption sites in soil. Soil pH has a strong influence in glyphosate and phosphate adsorption since it modifies the net charge of the molecules and, consequently, the force of the electrostatic interaction between these molecules and soil components. Glyphosate adsorption generally decreases as the soil pH was increased, although there were exceptions. In this work, we study the effects of pH and the presence of phosphate on the adsorption of glyphosate on six different types of Argentina soils. Batch equilibrium technique was employed to study the adsorption of glyphosate onto soils at different pH values (from 3 to 9) and phosphate content (0.5 and 1 mM). Stepwise multiple linear regression analysis was applied to obtain a relationship between the sorption parameters and soil properties. The results indicated that Freundlich equations used to simulate glyphosate adsorption isotherms gave high correlation coefficients with Kf values range from 24.9 to 397.4. Clay contents and soil pH were found to be the most significant soil factors affecting the glyphosate adsorption process. The presence of phosphate significantly decreased the adsorption of glyphosate to soils. The Kf values obtained for all six soils decreased a 40% at 0.5 mM of phosphate and a 55% at 1 mM of phosphate. On the other hand, the affinity parameters of glyphosate to soils varied with changes in pH. A general trend of decrease in glyphosate adsorption with increase in pH was observed for all six studied soils. In turn, there appears to be a maximum glyphosate adsorption at pH close to 6 for most soils when the net charge of the molecule at this pH was approximately -1.7.

  10. Limited mobility of dioxins near San Jacinto super fund site (waste pit) in the Houston Ship Channel, Texas due to strong sediment sorption.

    Science.gov (United States)

    Louchouarn, Patrick; Seward, Shaya M; Cornelissen, Gerard; Arp, Hans Peter H; Yeager, Kevin M; Brinkmeyer, Robin; Santschi, Peter H

    2018-02-20

    Sediments from a waste pit in Houston Ship Channel (HSC) were characterized using a number of molecular markers of natural organic matter fractions (e.g., pyrogenic carbon residues, PAHs, lignins), in addition to dioxins, in order to test the hypothesis that the dispersal and mobility of dioxins from the waste pit in the San Jacinto River is minimal. Station SG-6, sampled at the site of the submerged waste pit, had the highest dioxin/furan concentrations reported for the Houston Ship Channel/Galveston Bay (HSC/GB) system (10,000-46,000 pg/g), which translated into some of the highest reported World Health Organization Toxic Equivalents (TEQs: 2000-11,000 pg/g) in HSC sediments. Using a multi-tracer approach, this study confirmed our hypothesis that sludges from chlorinated pulps are a very likely source of dioxins/furans to this pit. However, this material also contained large quantities of additional hydrophobic organic contaminants (PAHs) and pyrogenic markers (soot-BC, levoglucosan), pointing to the co-occurrence of petroleum hydrocarbons and combustion byproducts. Comparison of dioxin/furan signatures in the waste pit with those from sediments of the HSC and a control site suggests that the remobilization of contaminated particles did not occur beyond the close vicinity of the pit itself. The dioxins/furans in sediments outside the waste pit within the HSC are rather from other diffuse inputs, entering the sedimentary environment through the air and water, and which are comprised of a mixture of industrial and municipal sources. Fingerprinting of waste pit dioxins indicates that their composition is typical of pulp and paper sources. Measured pore water concentrations were 1 order of magnitude lower than estimated values, calculated from a multiphase sorption model, indicating low mobility of dioxins within the waste pit. This is likely accomplished by co-occurring and strong sorbing pyrogenic and petrogenic residues in the waste pit, which tend to keep

  11. Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene

    Science.gov (United States)

    Zhang, Yu-Juan; Zhou, Zhang-Jian; Lan, Jian-Hui; Ge, Chang-Chun; Chai, Zhi-Fang; Zhang, Peihong; Shi, Wei-Qun

    2017-12-01

    Remediation of the contamination by long-lived actinide wastes is extremely important but also challenging. Adsorption based techniques have attracted much research attention for their potential as low-cost and effective methods to reduce the radioactive waste from solution. In this work, we have investigated the adsorption behavior of uranyl species [with the general form UO2(L1)x(L2)y(L3)z, where L1, L2 and L3 stand for ligands H2O, OH and CO3, respectively] on hydroxylated vanadium carbide V2C(OH)2 MXene nanosheets using density functional theory based simulation methods We find that all studied uranyl species can stably bond to hydroxylated MXene with binding energies ranging from -3.3 to -4.6 eV, suggesting that MXenes could be effective adsorbers for uranyl ions. The strong adsorption is achieved by forming two Usbnd O bonds with the hydroxylated Mxene. In addition, the axial oxygen atoms from the uranyl ions form hydrogen bonds with the hydroxylated V2C, further strengthening the adsorption. We have also investigated the effects of F termination on the uranyl adsorption properties of V2C nanosheets. Usbnd F bonds are in general weaker than Usbnd O bonds on the adsorption site, suggesting that F terminated Mexne is less favorable for uranyl adsorption applications.

  12. Seismic Intensity Map Triggered by Observed Strong Motion Records Considering Site Amplification and its service based on Geo-spatial International Standard

    International Nuclear Information System (INIS)

    Matsuoka, Masashi

    2014-01-01

    Instrumental seismic intensity measurement is carried out at approximately 4,200 points in Japan, but the correct values at points without seismometers cannot always be provided because seismic motion depends on geologic and geomorphologic features. Quick provision of accurate information on seismic intensity distribution over wide areas is required for disaster mitigation. To estimate seismic intensity at specific points, it is important to prepare ground amplification characteristics for local areas beforehand and use an interpolation algorithm. The QuiQuake system (quick estimation system for earthquake maps triggered by using observation records from K-NET and KiK-net that have been released by the National Research Institute for Earth Science and Disaster Prevention), which uses these, was developed; it can be started up automatically using seismograms and can immediately display a seismic intensity distribution map. The calculation results are sent to IAEA and JNES in the form of strong motion evaluation maps with a mesh size of 250 x 250 m. These maps are also sent to the general public via social networking web sites. (author)

  13. Adsorption of lactic acid on chiral Pt surfaces—A density functional theory study

    Science.gov (United States)

    Franke, J.-H.; Kosov, D. S.

    2013-02-01

    The adsorption of the chiral molecule lactic acid on chiral Pt surfaces is studied by density functional theory calculations. First, we study the adsorption of L-lactic acid on the flat Pt(111) surface. Using the optimed PBE - van der Waals (oPBE-vdW) functional, which includes van der Waals forces on an ab initio level, it is shown that the molecule has two binding sites, a carboxyl and the hydroxyl oxygen atoms. Since real chiral surfaces are (i) known to undergo thermal roughening that alters the distribution of kinks and step edges but not the overall chirality and (ii) kink sites and edge sites are usually the energetically most favored adsorption sites, we focus on two surfaces that allow qualitative sampling of the most probable adsorption sites. We hereby consider chiral surfaces exhibiting (111) facets, in particular, Pt(321) and Pt(643). The binding sites are either both on kink sites—which is the case for Pt(321) or on one kink site—as on Pt(643). The binding energy of the molecule on the chiral surfaces is much higher than on the Pt(111) surface. We show that the carboxyl group interacts more strongly than the hydroxyl group with the kink sites. The results indicate the possible existence of very small chiral selectivities of the order of 20 meV for the Pt(321) and Pt(643) surfaces. L-lactic acid is more stable on Pt(321)S than D-lactic acid, while the chiral selectivity is inverted on Pt(643)S. The most stable adsorption configurations of L- and D-lactic acid are similar for Pt(321) but differ for Pt(643). We explore the impact of the different adsorption geometries on the work function, which is important for field ion microscopy.

  14. First principles study of NH3 molecular adsorption on LiH (100) surfaces

    International Nuclear Information System (INIS)

    Lu Xiaoxia; Chen Yuhong; Dong Xiao

    2012-01-01

    The adsorption of NH 3 on LiH (100) crystal surfaces was studied by first principles method. The preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the LiH (100)/NH 3 systems were calculated separately. It is found that chemical adsorption happened mainly when NH 3 molecules are on the LiH (100) crystal surfaces. When NH 3 is adsorbed on the Li top site, NH 2 is formed on the LiH (100) crystal surfaces after loss of H atom, the calculated adsorption energy, 0.511 eV, belongs to strong chemical adsorption, then the interaction is strongest. The interaction between NH 2 and the neighboring Li, H are ionic. The covalent bonds are formed between N and H atoms in NH 2 . One H 2 molecule is formed by another H atom in NH 3 and H atom from LiH (100) crystal sur- faces. The covalent bonds are formed between H and H atoms in H 2 . (authors)

  15. Spectroscopy, microscopy and theoretical study of NO adsorption on MoS2 and Co-Mo-S hydrotreating catalysts

    DEFF Research Database (Denmark)

    Topsøe, Nan-Yu; Tuxen, Anders Kyrme; Hinnemann, Berit

    2011-01-01

    nfrared (IR) spectroscopy using NO as a probe molecule has been one of the important methods for characterizing hydrotreating catalysts, since this technique provides information on the nature and quantity of active edge sites of these catalysts. However, due to the strong adsorption of NO, which...

  16. Understanding the adsorptive and photoactivity properties of Ag-graphene oxide nanocomposites

    International Nuclear Information System (INIS)

    Martínez-Orozco, R.D.; Rosu, H.C.; Lee, Soo-Wohn; Rodríguez-González, V.

    2013-01-01

    Graphical abstract: Nanocomposites of graphene oxide (GO) and silver nanoparticles (AgNPs) were synthesized using a practical photochemical silver functionalization. Their photocatalytic decomposition rates are governed by their large adsorption capacity, and the strong interaction with dye model contaminants such as Rhodamine B and Indigo Carmine. -- Highlights: • The AgNPs-GO nanocomposites are easily produced by photo-impregnation of GO. • Defect domains of sp 3 type of GO act as nucleation sites for anchoring AgNPs. • The cleavage of IC over the GO surface dominates the rate of degradation. • The AgNPs-GO nanocomposites present extensive Rhb and IC adsorptive capacity. • GO synthesis produces edge defects domains and functional groups for dye cleavage. -- Abstract: Nanocomposites of graphene oxide (GO) and silver nanoparticles (AgNPs) were synthetized using a practical photochemical silver functionalization. Their photocatalytic activities were evaluated with two dyes, Rhodamine B and Indigo Carmine, under visible-light irradiation. The prepared nanocomposites were characterized by HRTEM, FESEM, XRD, Raman, FTIR and UV–vis absorption spectroscopy. These nanocomposites present new defect domains of sp 3 type in combination with several graphitic functional groups that act as nucleation sites for anchoring AgNPs, while the sp 2 –sp 3 edge defects domains of GO generate the photoactivity. Furthermore, their photocatalytic performances are governed by their large adsorption capacity, and strong interaction with dye chromophores. A comprehensive photocatalytic way underlying the importance of adsorption is suggested to explain the low visible-light responsive photoactivity of the AgNPs-GO nanocomposites and the possible binding-site saturation. Then, the usage of H 2 SO 4 allows the production of ionic species and helps to confirm the strong adsorption of both dyes. The ability to synthesize AgNPs-GO nanocomposites with extensive adsorptive capacity is

  17. Understanding the adsorptive and photoactivity properties of Ag-graphene oxide nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Orozco, R.D.; Rosu, H.C. [División de Materiales Avanzados, Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055, Col. Lomas 4a. sección, C.P. 78216 San Luis Potosí, S.L.P. (Mexico); Lee, Soo-Wohn [Department of Environmental Engineering, Sun Moon University, Asan (Korea, Republic of); Rodríguez-González, V., E-mail: vicente.rdz@ipicyt.edu.mx [División de Materiales Avanzados, Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055, Col. Lomas 4a. sección, C.P. 78216 San Luis Potosí, S.L.P. (Mexico)

    2013-12-15

    Graphical abstract: Nanocomposites of graphene oxide (GO) and silver nanoparticles (AgNPs) were synthesized using a practical photochemical silver functionalization. Their photocatalytic decomposition rates are governed by their large adsorption capacity, and the strong interaction with dye model contaminants such as Rhodamine B and Indigo Carmine. -- Highlights: • The AgNPs-GO nanocomposites are easily produced by photo-impregnation of GO. • Defect domains of sp{sup 3} type of GO act as nucleation sites for anchoring AgNPs. • The cleavage of IC over the GO surface dominates the rate of degradation. • The AgNPs-GO nanocomposites present extensive Rhb and IC adsorptive capacity. • GO synthesis produces edge defects domains and functional groups for dye cleavage. -- Abstract: Nanocomposites of graphene oxide (GO) and silver nanoparticles (AgNPs) were synthetized using a practical photochemical silver functionalization. Their photocatalytic activities were evaluated with two dyes, Rhodamine B and Indigo Carmine, under visible-light irradiation. The prepared nanocomposites were characterized by HRTEM, FESEM, XRD, Raman, FTIR and UV–vis absorption spectroscopy. These nanocomposites present new defect domains of sp{sup 3} type in combination with several graphitic functional groups that act as nucleation sites for anchoring AgNPs, while the sp{sup 2}–sp{sup 3} edge defects domains of GO generate the photoactivity. Furthermore, their photocatalytic performances are governed by their large adsorption capacity, and strong interaction with dye chromophores. A comprehensive photocatalytic way underlying the importance of adsorption is suggested to explain the low visible-light responsive photoactivity of the AgNPs-GO nanocomposites and the possible binding-site saturation. Then, the usage of H{sub 2}SO{sub 4} allows the production of ionic species and helps to confirm the strong adsorption of both dyes. The ability to synthesize AgNPs-GO nanocomposites with

  18. DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nanotube functionalization

    International Nuclear Information System (INIS)

    Ishii, A; Yamamoto, M; Asano, H; Fujiwara, K

    2008-01-01

    DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene sheet for a lot of atomic species including transition metals, noble metals, nitrogen and oxygen, using the DFT calculation as a prototype for CNT. The suitable atomic species can be chosen as each application from those results. The calculated results show us that Mo and Ru are bounded strongly on graphene sheet with large diffusion barrier energy. On the other hand, some atomic species has large binding energies with small diffusion barrier energies

  19. Detailed characterization and preliminary adsorption model for materials for an intermediate-scale reactive-transport experiment

    International Nuclear Information System (INIS)

    Ward, D.B.; Bryan, C.R.

    1994-01-01

    An experiment involving migration of fluid and tracers (Li, Br, Ni) through a 6-m-high x 3-m-dia caisson Wedron 510 sand, is being carried out for Yucca Mountain Site Characterization Project. Sand's surface chemistry of the sand was studied and a preliminary surface-complexation model of Ni adsorption formulated for transport calculations. XPS and leaching suggest that surface of the quartz sand is partially covered by thin layers of Fe-oxyhydroxide and Ca-Mg carbonate and by flakes of kaolinite. Ni adsorption by the sand is strongly pH-dependent, showing no adsorption at pH 5 and near-total adsorption at pH 7. Location of adsorption edge is independent of ionic strength and dissolved Ni concentration; it is shifted to slightly lower pH with higher pCO2 and to slightly higher pH by competition with Li. Diminished adsorption at alkiline pH with higher pCO2 implies formation of dissolved Ni-carbonato complexes. Ni adsorption edges for goethite and quartz, two components of the sand were also measured. Ni adsorption on pure quartz is only moderately pH-dependent and differs in shape and location from that of the sand, whereas Ni adsorption by goethite is strongly pH-dependent. A triple-layer surface-complexation model developed for goethite provides a good fit to the Ni-adsorption curve of the sand. Based on this model, the apparent surface area of the Fe-oxyhydroxide coating is estimated to be 560 m 2 /g, compatible with its occurrence as amorphous Fe-oxyhydroxide. Potentiometric titrations on sand also differ from pure quartz and suggest that effective surface area of sand may be much greater than that measured by N 2 -BET gas adsorption. Attempts to model the adsorption of bulk sand in terms of properties of pure end member components suggest that much of the sand surface is inert. Although the exact Ni adsorption mechanisms remain ambiguous, this preliminary adsorption model provides an initial set of parameters that can be used in transport calculations

  20. Thorough removal of inorganic and organic mercury from aqueous solutions by adsorption on Lemna minor powder

    International Nuclear Information System (INIS)

    Li Shunxing; Zheng Fengying; Huang Yang; Ni Jiancong

    2011-01-01

    The adsorption ability of duckweed (Lemna minor) powders for removing inorganic and organic mercury (methyl and ethyl mercury) has been studied using cold vapour atomic absorption spectrometry. The optimal adsorption conditions were: (a) the pH value of the solution 7.0 for inorganic and ethyl mercury, 9.0 for methyl mercury, and (b) equilibrium adsorption time 10, 20, and 40 min for inorganic mercury, methyl mercury, and ethyl mercury, respectively. After adsorption by L. minor powder for 40 min, when the initial concentrations of inorganic and organic mercury were under 12.0 μg L -1 and 50.0 μg L -1 , respectively, the residual concentrations of mercury could meet the criterion of drinking water (1.0 μg L -1 ) and the permitted discharge limit of wastewater (10.0 μg L -1 ) set by China and USEPA, respectively. Thorough removal of both inorganic and organic mercury from aqueous solutions was reported for the first time. The significant adsorption sites were C-O-P and phosphate groups by the surface electrostatic interactions with aqueous inorganic and organic mercury cations, and then the selective adsorption was resulted from the strong chelating interaction between amine groups and mercury on the surface of L. minor cells.

  1. Adsorption and desorption for dynamics transport of hexavalent chromium Cr(Ⅵ) in soil column

    Science.gov (United States)

    Tong, J.

    2017-12-01

    Batch experiments have been carried out to study the adsorption of heavy metals in soils, and the migration and transformation of hexavalent chromium Cr(Ⅵ) in the soil of a vegetable base were studied by dynamic adsorption and desorption soil column experiments. The aim of this study was to investigate the effect of initial concentration and pH value on the adsorption process of Cr(Ⅵ). Breakthrough curve were used to evaluate the capacity of Cr(Ⅵ) adsorption in soil columns. The results show that the higher the initial concentration, the worse the adsorption capacity of Cr(Ⅵ). The adsorption of Cr(Ⅵ) was strongly sensitive to pH value. The capacity of Cr(Ⅵ) adsorption is maximized at very low pH value. This may be due to changes in pH that cause a series of complex reactions in Cr(Ⅵ). In a strongly acidic environment, the reaction of Cr(Ⅵ) with hydrogen ions is accompanied by the formation of Cr3+, which reacts with the soil free iron-aluminum oxide to produce hydroxide in the soil. The results of the desorption experiments indicate that Cr(Ⅵ) is more likely to leach from this soil, but if the eluent is strong acid solution, the leaching process will be slow and persistent. The program CXTFIT was used to fit the breakthrough curve to estimate parameters. The results of the calculation of the dispersion coefficient (D) can be obtained by this program. The two-site model fit the breakthrough curve data of Cr(Ⅵ) well, and the parameters calculated by CXTFIT can be used to explain the behavior of Cr(Ⅵ) migration and transformation in soil columns. When pH=2, the retardation factor (R) reach at 79.71 while the value of the R is generally around 10 in other experiments. The partitioning coefficient β shows that more than half of the adsorption sites are rate-limited in this adsorption process and non-equilibrium effects the Cr(Ⅵ) transport process in this soil.

  2. Evaluation of thermodynamic parameters of cadmium adsorption on sand from Temkin adsorption isotherm

    OpenAIRE

    KHAN, Abdul Sattar Ali

    2012-01-01

    Thermodynamic parameters provide clues for finding the spontaneity of a given process at a given temperature. In the present work, the Temkin adsorption model was applied for evaluation of the thermodynamic parameters of cadmium adsorption studied on sand. The lateral interaction energy parameter was found to be unity, which showed that the heat of adsorption is directly proportional to the fraction of free adsorption sites. The values of D H° and D S° were --4.8 kJ mol-1 and 42 J m...

  3. Experimental investigation of H2/D2 isotope separation by cryo-adsorption in metal-organic frameworks

    International Nuclear Information System (INIS)

    Teufel, Julia Sonja

    2012-01-01

    Light-gas isotopes differ in their adsorption behavior under cryogenic conditions in nanoporous materials due to their difference in zero-point energy. However, the applicability of these cryo-effects for the separation of isotope mixtures is still lacking an experimental proof. The current work describes the first experimentally obtained H 2 /D 2 selectivity values of nanoporous materials measured by applying isotope mixtures in low-temperature thermal desorption spectroscopy (TDS). The dissertation contains the following key points: 1) A proof of the experimental method, i.e. it is shown that TDS leads to reasonable selectivity values. 2) A series of small-pore MFU-4 derivatives (MOFs) is shown to separate isotope mixtures by quantum sieving, i.e. by the difference in the adsorption kinetics. The influence of the pore size on the selectivity is studied systematically for this series. 3) Two MOFs with pores much larger than the kinetic diameter of H 2 do not exhibit kinetic quantum sieving. However, if the MOFs are exposed to an isotope mixture, deuterium adsorbs preferentially at the adsorption sites with high heats of adsorption. According to the experimental results, these strong adsorption sites can be every selective for deuterium. On the basis of the experimentally obtained selectivity values, technical implementations for H 2 /D 2 light-gas isotope separation by cryo-adsorption are described.

  4. Application of modified multiwall carbon nanotubes as a sorbent for zirconium (IV) adsorption from aqueous solution

    International Nuclear Information System (INIS)

    Yavari, R.; Davarkhah, R.

    2013-01-01

    Modified multiwall carbon nanotubes (MWCNTs) by nitric acid solution were used to investigate the adsorption behavior of zirconium from aqueous solution. Pristine and oxidized MWCNTs were characterized using nitrogen adsorption/desorption isotherm, Boehm's titration method, thermogravimetry analysis, transmission electron microscopy and Fourier transform infrared spectroscopy. The results showed that the surface properties of MWCNTs such as specific surface area, total pore volume, functional groups and the total number of acidic and basic sites were improved after oxidation. These improvements are responsible for their hydrophobic properties and consequently an easy dispersion in water and suitable active sites for more adsorption of zirconium. The adsorption of Zr(IV) as a function of initial concentration of zirconium, contact time, MWCNTs dosage, HCl and HNO 3 concentration and also ionic strength was investigated using a batch technique under ambient conditions. The experimental results indicated that sorption of Zr(IV) was strongly influenced by zirconium concentrations, oxidized MWCNTs content and acid pH values. The calculated correlation coefficient of the linear regressions values showed that Langmuir model fits the adsorption equilibrium data better than the Freundlich model. Kinetic data of sorption indicated that equilibrium was achieved within 60 min and the adsorption process can be described by the pseudo second-order reaction rate model. Based on the experimental results, surface complexation is the major mechanism for adsorption of Zr(IV) onto MWCNTs. Also, Study on the desorption process of zirconium showed that the complete recovery can be obtained using nitric or hydrochloric acids of 4 M. (author)

  5. Adsorption of arsenic, phosphorus and chromium by bismuth impregnated biochar: Adsorption mechanism and depleted adsorbent utilization.

    Science.gov (United States)

    Zhu, Ningyuan; Yan, Tingmei; Qiao, Jun; Cao, Honglei

    2016-12-01

    Bismuth impregnated biochar were synthesized to deal with wastewater pollution. Nitrogen adsorption-desorption isotherms, scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) were used to determine the characteristics of adsorbents and explore the main adsorption mechanism. Results showed that bismuth particle was carried successfully within the biochar matrix, making contributions to creating micropore and boost specific surface area. The loaded bismuth, served as the adsorption site, rather than the specific surface area played an important role in arsenic and phosphorus adsorption. Batch adsorption experiments demonstrated a fit Langmuir model for arsenic (As) and phosphorus (P) and a suitable Freundlich model for chromium (Cr). Thermodynamic parameters depicted the endothermic nature and the spontaneous process for phosphate and arsenic adsorption. Besides, this contaminant-loaded carbon adsorbent was further applied for the removal of methylene blue from aqueous solution. Copyright © 2016 Elsevier Ltd. All rights reserved.

  6. Molecular simulation of CO2/CH4 adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups

    Science.gov (United States)

    Dang, Yong; Zhao, Lianming; Lu, Xiaoqing; Xu, Jing; Sang, Pengpeng; Guo, Sheng; Zhu, Houyu; Guo, Wenyue

    2017-11-01

    The CO2/CH4 adsorption behaviors in brown coal at the temperatures of 298, 313, and 373 K and in the pressure range of 0.005-10 MPa were investigated by molecular dynamics (MD), density functional theory (DFT), and grand canonical Monte Carlo (GCMC) simulations. The absolute adsorption isotherms of single-component CH4 and CO2 exhibit type-I Langmuir adsorption behavior showing a negative influence of temperature. For the binary CO2/CH4 mixture, brown coal shows super high selectivity of CO2 over CH4 at pressures below 0.2 MPa, which then decreases quickly and finally tends to be constant when the pressure increases. The high competitive adsorption of CO2 originates from the effects of (i) the large electrostatic contributions, (ii) the conducive micropore environment with pore sizes below 0.56 nm, and (iii) the stronger adsorption of CO2 with respect to CH4. These effects are strengthened by the high-density oxygen-containing, pyridine, and thiophene functional groups contained in brown coal, which provide abundant and strong adsorption sites for CO2, but show weaker affinity to CH4. Furthermore, the influence of various nitrogen- and sulfur-containing functional groups on the CO2 adsorption capacity was also investigated. The results indicate that the basicity of the oxygen- and nitrogen-containing groups has a large influence on the CO2 adsorption, while for the sulfur functional groups the determining factor is the polarity.

  7. Site response variation due to the existence of near-field cracks based on strong motion records in the Shi-Wen river valley, southern Taiwan

    International Nuclear Information System (INIS)

    Wu, Chi-Shin; Yu, Teng-To; Peng, Wen-Fei; Yeh, Yeoin-Tein; Lin, Sih-Siao

    2014-01-01

    Site effect analysis has been applied to investigate soil classification, alluvium depth, and fracture detection, although the majority of previous studies have typically focused only on the response of large-scale single structures. In contrast, we investigated the site effect for small-scale cracks using a case study in southern Taiwan to provide a means of monitoring slope stability or foundation integrity in situ using only an accelerometer. We adopted both the reference site and horizontal-to-vertical spectral ratio methods. We obtained seismographs associated with the typhoon-related development of a crack set (52 m long, 5 m deep) in a steep slope and compared the resonance frequency between two conditions (with and without cracks). Moreover, we divided the seismic waves into P, S, and coda waves and examined the seismic source effect. Our results demonstrate that frequencies of 14.5−17.5 Hz are most sensitive to these cracks, particularly for the E−W component of the P-waves, which coincides with the crack’s strike. Peak ground acceleration, which is controlled by seismic moment and attenuated distance, is another important factor determining the resonance results. Our results demonstrate that the ratio of temporal seismic waves can be used to detect the existence of nearby subsurface cracks. (paper)

  8. Site-specific glycoprofiling of N-linked glycopeptides using MALDI-TOF MS: strong correlation between signal strength and glycoform quantities

    DEFF Research Database (Denmark)

    Thaysen-Andersen, Morten; Mysling, Simon; Højrup, Peter

    2009-01-01

    Site-specific glycoprofiling of N-linked glycopeptides using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is an emerging technique, but its quantitative accuracy lacks documentation. Thus, a systematic study of widely different glycopeptides was perf......Site-specific glycoprofiling of N-linked glycopeptides using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is an emerging technique, but its quantitative accuracy lacks documentation. Thus, a systematic study of widely different glycopeptides...... quantitation (correlation coefficient r = 0.9958, n = 5) when evaluated against a normal phase HPLC 2-AB glycan profile. Similarly, precise quantitation was observed for various forms of N-glycans (free, permethylated, and fluorescence-labeled) using MS. In addition, three different sialoglycopeptides from...... fetuin were site-specifically profiled, and good correlation between peak intensities and relative abundances was found with only a minor loss of sialic acids (r = 0.9664, n = 5). For glycopeptide purification, a range of hydrophilic and graphite materials packed in microcolumn format proved capable...

  9. First-principles study of the alkali earth metal atoms adsorption on graphene

    International Nuclear Information System (INIS)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; JinYu; Du, Yanhui; Zhang, Yajun

    2015-01-01

    Graphical abstract: - Highlights: • The adsorption of Be and Mg adatoms on graphene is physisorption. • Ca, Sr, and Ba adatoms bond ionically to graphene and the most stable adsorption site for them is hollow site. • The zero band gap semiconductor graphene becomes metallic and magnetic after the adsorption of Ca, Sr, and Ba adatoms. - Abstract: Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  10. Theoretical evaluation on selective adsorption characteristics of alkali metal-based sorbents for gaseous oxidized mercury.

    Science.gov (United States)

    Tang, Hongjian; Duan, Yufeng; Zhu, Chun; Cai, Tianyi; Li, Chunfeng; Cai, Liang

    2017-10-01

    Alkali metal-based sorbents are potential for oxidized mercury (Hg 2+ ) selective adsorption but show hardly effect to elemental mercury (Hg 0 ) in flue gas. Density functional theory (DFT) was employed to investigate the Hg 0 and HgCl 2 adsorption mechanism over alkali metal-based sorbents, including calcium oxide (CaO), magnesium oxide (MgO), potassium chloride (KCl) and sodium chloride (NaCl). Hg 0 was found to weakly interact with CaO (001), MgO (001), KCl (001) and NaCl (001) surfaces while HgCl 2 was effectively adsorbed on top-O and top-Cl sites. Charge transfer and bond population were calculated to discuss the covalency and ionicity of HgCl 2 bonding with the adsorption sites. The partial density of states (PDOS) analysis manifests that HgCl 2 strongly interacts with surface sites through the orbital hybridizations between Hg and top O or Cl. Frontier molecular orbital (FMO) energy and Mulliken electronegativity are introduced as the quantitative criteria to evaluate the reactivity of mercury species and alkali metal-based sorbents. HgCl 2 is identified as a Lewis acid and more reactive than Hg 0 . The Lewis basicity of the four alkali metal-based sorbents is predicted as the increasing order: NaCl < MgO < KCl < CaO, in consistence with the trend of HgCl 2 adsorption energies. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Ground characteristics at observation site of strong motion in Hachinohe Inst. Tech. Hachinohe, Aomori; Hachinohe Kodai konai ni secchishita kyoshin kansokuten no jiban tokusei

    Energy Technology Data Exchange (ETDEWEB)

    Sakajiri, N. [Hachinohe Institute of Technology, Aomori (Japan)

    1997-10-22

    Discussions were given on ground structures in the city of Hachinohe and vibration characteristics of the grounds during earthquakes. In order to identify ground structures and vibration characteristics thereof in the city of Hachinohe, strong motion seismographs were installed in five locations of the city and in the Tohoku University. At the Hachinohe Institute of Technology, strong motion seismographs were installed underground (-65 m) and on the ground, where S-wave logging experiments were performed using the plank hammering method. The records therefrom were used to estimate Q values, and the Q values were used to compare the computed ground amplification characteristics with the spectral ratio of seismic waves in and on the ground. The analysis has conducted the Q value estimation on each bed from a depth greater than 4 m, whereas relatively reasonable values were derived only from sections from 4 m to 13 m, and other sections showed no stable values. According to the result of observations derived from the seismographs installed in and on the ground, the maximum amplitude of the ground surface seismograph was found about five times greater than that of underground in the NS components, about eight times in the EW components, and about six times in vertical movements. The result indicates that the amplitude is obviously affected greatly by the characteristics of the ground. 4 refs., 8 figs., 1 tab.

  12. adsorption isotherm a

    African Journals Online (AJOL)

    ADOWIE PERE

    sawmill factory waste: adsorption isotherm and kinetic studies. KELLE, HI. Department of Pure and ... Keywords: Sawdust, crude oil, adsorption kinetics, oil sorption capacity, sorbed oil recoverability, adsorption isotherm. Key methods available for ..... of Basic Dyes from Aqueous Solution. By Sphagnum Moss Peat, Can.

  13. [Adsorption characteristics and mechanism of uranium on attapulgite].

    Science.gov (United States)

    Liu, Juan; Chen, Di-yun; Zhang, Jing; Song, Gang; Luo, Ding-gui

    2012-08-01

    The adsorption characteristics of uranium on attapulgite were investigated by conducting a series of batch adsorption experiments in this study. The influence of solution pH, initial uranium concentration and contact time was investigated. Scanning electron microscope (SEM) and X-ray diffraction (XRD) were used to characterize the surface structure of the attapulgite, Fourier transform infrared spectrometer (FTIR) were used to characterize the surface properties of the attapulgite before and after uranium adsorption, and to analyze the adsorption mechanism and adsorption kinetics of uranium on attapulgite. The experimental results showed that sorption of uranium on attapulgite was strongly dependent on pH, and the highest adsorption reached at pH = 5. The adsorption quantity increased with time, adsorption could achieve balance in 2 h. The adsorption isotherm equation conformed to the Langmuir isothermal adsorption model and adsorption process could be described by the two-order kinetics model. According to FTIR spectral, the absorbance of attapulgite decreased, which may result from R--OUO2+ or (R--O)2UO2 formed by the bond between uranium and R-OH of attapulgite in the high frequency area 3700-3000 cm(-1), and which uranium ion and magnesium ions may produce ion exchanges in the intermediate frequency area 1700-800 cm(-1). Adsorption mechanism of uranium on attapulgite was mainly ion exchange and complexation.

  14. Geotechnical and Surface Wave Investigation of Liquefaction and Strong Motion Instrumentation sites of the Denali Fault, Mw 7.9, Earthquake

    Science.gov (United States)

    Kayen, R.; Thompson, E.; Minasian, D.; Collins, B.; Moss, R.; Sitar, N.; Carver, G.

    2003-12-01

    Following the Mw 7.9 earthquake on the Denali and Totschunda faults on 3 November 2002, we conducted two investigations to map the regional extent and severity of liquefaction ground failures and assess the geotechnical properties of these sites, as well as profile the soil properties beneath three seismometers located at Alyeska Pump Stations 9, 10, and 11. The most noteworthy observations are that liquefaction damage was focused towards the eastern end of the rupture area. For example, liquefaction features in the river bars of the Tanana River, north of the fault-break, are sparsely located from Fairbanks to Delta, but are pervasive throughout the eastern area of the break to Northway Junction, the eastern limit of our survey. Likewise, for the four glacier-proximal rivers draining toward the north, little or no liquefaction was observed on the western Delta and Johnson Rivers, whereas the eastern Robertson River and non-glacial Tok River, and especially the Nabesna River, had observable-to-abundant fissures and sand vents. Several rivers systems were studied in detail. The Nabesna River emerges from its glacier, and drains and fines northward as it crosses the fault zone resulting in an asymmetrical liquefaction pattern. South of the fault, falling liquefaction resistance of soil (fining from sandy gravel to gravely sand) and rising loads from ground motions (approaching the fault) abruptly intersect such that there is a well defined, narrow, soil transition from undisturbed-to-fully liquefied approximately 5 kilometers from the fault. North of the fault, both liquefaction resistance (continued fining) and ground motions fall in tandem, leaving a much broader zone of liquefaction. The Delta River liquefaction occurrence is more complex, where side-entering glacial rivers form non-liquefiable gravel fans and alter the composition and compactness of the main-stem deposits. Immediately upstream of the gravelly Canwell glacier tributary, and immediately at the

  15. Selected pesticides adsorption and desorption in substrates from artificial wetland and forest buffer.

    Science.gov (United States)

    Passeport, Elodie; Benoit, Pierre; Bergheaud, Valérie; Coquet, Yves; Tournebize, Julien

    2011-07-01

    Buffer zones such as artificial wetlands and forest buffers may help decrease non-point-source pesticide pollution from agricultural catchments. The present study focuses on understanding the role of the substrates mainly found in such buffer zones for pesticide adsorption and desorption. Radiolabeled [(14)C]isoproturon, [(14)C]metazachlor, and [(14)C]epoxiconazole were used to measure adsorption and desorption isotherms on wetland sediments and plants and forest soil and litter from two sites in France. Wetland sediments and forest soil exhibited the most important potential for pesticide adsorption. Wetland plants and forest litter also showed high adsorption coefficients and were associated with highly hysteretic desorption, particularly for the moderately mobile isoproturon and metazachlor. Adsorption of the highly hydrophobic epoxiconazole was strong and associated with weak desorption from all substrates. Calculated sorption coefficients were larger than those classically measured on soils. Isoproturon, metazachlor, and epoxiconazole K(OC) sorption coefficients ranged from 84 to 372, 131 to 255, and 1,356 to 3,939 L/kg, respectively. Therefore, specifically collecting buffer zone substrate sorption data is needed for modeling purposes. Results showed that forests and wetlands present potential for pesticide retention. This may be enhanced by planting vegetation and leaving dead vegetal material in buffer zone design. Copyright © 2011 SETAC.

  16. Oxygen Adsorption on β-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics

    Science.gov (United States)

    Rutigliano, M.; Zazza, C.; Sanna, N.; Pieretti, A.; Mancini, G.; Barone, V.; Cacciatore, M.

    2009-10-01

    The adsorption dynamics of atomic oxygen on a model β-cristobalite silica surface has been studied by combining ab initio electronic structure calculations with a molecular dynamics semiclassical approach. We have evaluated the interaction potential of atomic and molecular oxygen interacting with an active Si site of a model β-cristobalite surface by performing DFT electronic structure calculations. As expected, O is strongly chemisorbed, Eb = 5.57 eV, whereas molecular oxygen can be weakly adsorbed with a high-energy barrier to the adsorption state of ˜2 eV. The binding energies calculated for silica clusters of different sizes have revealed the local nature of the O,O2-silica interaction. Semiclassical collision dynamic calculations show that O is mainly adsorbed in single-bounce collisions, with a smaller probability for adsorption via a multicollision mechanism. The probability for adsorption/desorption (reflected) collisions at the three impact energies is small but not negligible at the higher energy considered in the trajectory calculations, about Pr = 0.2 at Ekin = 0.8 eV. The calculations give evidence of a complex multiphonon excitation-deexcitation mechanism underlying the dynamics of stable adsorption and inelastic reflection collisions.

  17. Methanol Adsorption on Graphene

    Directory of Open Access Journals (Sweden)

    Elsebeth Schröder

    2013-01-01

    bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (less than a monolayer is found to be preferable, with the methanol C-O axis approximately parallel to the plane of graphene. The adsorption energies calculated with vdW-DF are compared with previous DFT-D and MP2-based calculations for single methanol adsorption on flakes of graphene (polycyclic aromatic hydrocarbons. For the high coverage adsorption energies, we also find reasonably good agreement with previous desorption measurements.

  18. Adsorption of gaseous pollutants on activated carbon filters. Modelling of the coupled exchanges of heat and mass; Adsorption de polluants gazeux sur des filtres de charbon actif. Modelisation des echanges couples de matiere et de chaleur

    Energy Technology Data Exchange (ETDEWEB)

    Fiani, E.

    2000-01-27

    The aim of this work is to remove gasoline and odorous molecules vapors. Thermodynamics and kinetics studies have been carried out; they concern the fixation of representative gases on activated carbons. Hydrogen sulfide and n-butane are chosen to represent the odorous molecules. Different activated carbons are considered: only the adsorbent impregnated by KOH has satisfying performance. The adsorption of hydrocarbons on a granulated activated carbon is studied on four original devices specifically perfected for this work: gravimetry, calorimetry, thermal measurements and gaseous phase chromatography. The gravimetric measurements are coupled to thermal measurements inside the granulates. Strong temperature variations have then been observed inside a granulate during the adsorption. These experimental results have been taken into account to adapt the classical Langmuir kinetic model. This new model allows to predict all the curves: setting / internal temperature variation for the adsorption of the hydrocarbons alone. The competitive nature of the adsorption sites allows then to explain qualitatively the adsorption of binary mixtures of hydrocarbons. At last, the classical Langmuir model allows to explain correctly the thermodynamic results, for the hydrocarbons alone or in binary mixture. The proposed modelling allows then to treat both on a kinetic and thermodynamic way the case of a non isothermal adsorption at the scale of an activated carbon granulate and to predict the phenomena at the filter scale. (O.M.)

  19. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    Science.gov (United States)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  20. On the Structure-Property Relationships of Cation-Exchanged ZK-5 Zeolites for CO 2 Adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Pham, Trong D. [Department of Chemical and Biomolecular Engineering, University of Delaware, Newark Delaware 19716 USA; Hudson, Matthew R. [Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg Maryland 20899 USA; Brown, Craig M. [Department of Chemical and Biomolecular Engineering, University of Delaware, Newark Delaware 19716 USA; Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg Maryland 20899 USA; Lobo, Raul F. [Department of Chemical and Biomolecular Engineering, University of Delaware, Newark Delaware 19716 USA

    2017-02-16

    The CO2 adsorption properties of cation-exchanged Li-, Na-, K-, and Mg-ZK-5 zeolites were correlated to the molecular structures determined by Rietveld refinements of synchrotron powder X-ray diffraction patterns. Li-, K-, and Na-ZK-5 all exhibited high isosteric heats of adsorption (Qst) at low CO2 coverage, with Na-ZK-5 having the highest Qst (ca. 49 kJ mol-1). Mg2+ was located at the center of the zeolite hexagonal prism with the cation inaccessible to CO2, leading to a much lower Qst (ca. 30 kJ mol-1) and lower overall uptake capacity. Multiple CO2 adsorption sites were identified at a given CO2 loading amount for all four cation-exchanged ZK-5 adsorbents. Site A at the flat eight-membered ring windows and site B/B* in the γ-cages were the primary adsorption sites in Li- and Na-ZK-5 zeolites. Relatively strong dual-cation adsorption sites contributed significantly to an enhanced electrostatic interaction for CO2 in all ZK-5 samples. This interaction gives rise to a migration of Li+ and Mg2+ cations from their original locations at the center of the hexagonal prisms toward the α-cages, in which they interact more strongly with the adsorbed CO2.

  1. Adsorption behavior of Am(III) on granite

    International Nuclear Information System (INIS)

    Zhang Yingjie; Feng Xiaogui; Liang Junfu; Chen Jing; Su Rui; Wang Ju; Liu Chunli

    2009-01-01

    The adsorption behavior of Am(III) on granite (sampled from drilling well BS01 at Beishan (BS) area--a potential candidate site for China's high-level radioactive waste repository, the granite sample's depth about 300 m) was studied in BS03 well groundwater by a batch technique at (25±1) degree C. The influences of pH, sulphate ion, total carbonate ion, humic acid, and concentration of the Am(III) on the adsorption behavior were also studied, and the possible adsorption mechanism was discussed. Experimental results show that the adsorption distribution rate of Am(III) on granite increases with increasing pH of aqueous phase. The chemical composition of the groundwater is the main factor which influences the species of Am(III) and adsorption behavior. The adsorption mechanism of Am(III) on granite is surface complexation. The adsorption isotherm of Am(III) on granite can be described by Freundlich's equation. (authors)

  2. Hydrogen adsorption on bimetallic PdAu(111) surface alloys

    DEFF Research Database (Denmark)

    Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas

    2014-01-01

    The adsorption of hydrogen on structurally well defined PdAu-Pd(111) monolayer surface alloys was investigated in a combined experimental and theoretical study, aiming at a quantitative understanding of the adsorption and desorption properties of individual PdAu nanostructures. Combining...... the structural information obtained by high resolution scanning tunneling microscopy (STM), in particular on the abundance of specific adsorption ensembles at different Pd surface concentrations, with information on the adsorption properties derived from temperature programmed desorption (TPD) spectroscopy...... and high resolution electron energy loss spectroscopy (HREELS) provides conclusions on the minimum ensemble size for dissociative adsorption of hydrogen and on the adsorption energies on different sites active for adsorption. Density functional theory (DFT) based calculations give detailed insight...

  3. Experimental and numerical study of the stability of phyllosilicates in a strong thermal gradient. Test in the geothermal site of Soultz-sous-Forets

    International Nuclear Information System (INIS)

    Baldeyrou-Bailly, A.

    2003-01-01

    Thermodynamic data of hydrated phyllosilicates, in particular clay minerals are not well known. The stability fields of these minerals are not well determined; following some authors they even do not exist. We have developed an experimental approach, in which a sequence of local equilibrium states between a fluid and minerals take place in a closed gold cell along a strong thermal gradient. The experiments were conducted in the chemical systems: Mg-Al-Si-H 2 O (MASH), K-Al-Si-H 2 O (KASH), and K-Mg-Al-Si-H 2 O (KMASH). The sequences of crystallization observed along the thermal gradient are the same if one exchanges the position of the cells containing the initial reacting materials with respect to the thermal gradient end-members. The crystallization sequences correspond to local equilibrium states. Following the temperature increase (from 200 to 350 C) one observes the following sequences: di-octahedral smectite? tri-octahedral smectite; kaolinite? donbassite? tri-octahedral chlorite; smectite? illite? muscovite; or even kaolinite? illite + smectite? donbassite; commonly observed in hydrothermal systems. They allow to develop a thermodynamic model for hydrated phyllosilicates, taking into account their hydration state as a function of temperature. This model shows the stability fields of clay minerals between 200 and 350 C.The chemical and mineralogical dynamics showed in these experimental systems has been applied to predict the possible dissolutions and/or precipitations which may take place between the circulated hot fluid and the geothermal granitic reservoir in the geothermal system at Soultz-sous-Forets. These processes may affect the duration of the geothermal reservoir, as a function of evolution in the morphology of the porosity. Our experimental approach shows that feldspars and smectites are forming the major part of the total volume of silicates which may precipitate in addition to carbonates already described in previous studies. (author)

  4. Weakly-bound adsorption states and low-temperature adsorption kinetiks of oxygen on tungsten (100) and (110) faces

    International Nuclear Information System (INIS)

    Zhukov, V.V.; Osovskij, V.D.; Ptushnikov, Yu.G.; Sukretnyj, V.G.; Chujkov, B.A.

    1986-01-01

    A molecular beam technique with an effusion source operating at T=200 K is used to study the adsorption interaction of oxygen with W(100) and (110) faces in the range of the simple temperatures from 5 to 340 K. Three weakly-bound adsorption states of oxygen are detected corresponding to adsorption in the second, third and forth monolayer. These states are characterized by adsorption energies of 0.13, 0.08 and 0.07 eV and desorption temperatures of 45, 27 and 25 K, respectively. The kinetics of filling of these states is almost similar for both faces, whereas the adsorption kinetics in the first monolayer is essentially different. A dissociative nature of adsorption at T >or approx. 5 K and a jump migration mechanism of the admolecules in the precursor state to the stationary adsorption sites are suggested

  5. Variable anelastic attenuation and site effect in estimating source parameters of various major earthquakes including M w 7.8 Nepal and M w 7.5 Hindu kush earthquake by using far-field strong-motion data

    Science.gov (United States)

    Kumar, Naresh; Kumar, Parveen; Chauhan, Vishal; Hazarika, Devajit

    2017-10-01

    Strong-motion records of recent Gorkha Nepal earthquake ( M w 7.8), its strong aftershocks and seismic events of Hindu kush region have been analysed for estimation of source parameters. The M w 7.8 Gorkha Nepal earthquake of 25 April 2015 and its six aftershocks of magnitude range 5.3-7.3 are recorded at Multi-Parametric Geophysical Observatory, Ghuttu, Garhwal Himalaya (India) >600 km west from the epicentre of main shock of Gorkha earthquake. The acceleration data of eight earthquakes occurred in the Hindu kush region also recorded at this observatory which is located >1000 km east from the epicentre of M w 7.5 Hindu kush earthquake on 26 October 2015. The shear wave spectra of acceleration record are corrected for the possible effects of anelastic attenuation at both source and recording site as well as for site amplification. The strong-motion data of six local earthquakes are used to estimate the site amplification and the shear wave quality factor ( Q β) at recording site. The frequency-dependent Q β( f) = 124 f 0.98 is computed at Ghuttu station by using inversion technique. The corrected spectrum is compared with theoretical spectrum obtained from Brune's circular model for the horizontal components using grid search algorithm. Computed seismic moment, stress drop and source radius of the earthquakes used in this work range 8.20 × 1016-5.72 × 1020 Nm, 7.1-50.6 bars and 3.55-36.70 km, respectively. The results match with the available values obtained by other agencies.

  6. Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces.

    Science.gov (United States)

    Scott, Andrea Michalkova; Burns, Elizabeth A; Hill, Frances C

    2014-08-01

    The adsorption of nitrogen-containing compounds (NCCs) including 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 3-nitro-1,2,4-triazol-5-one (NTO) on kaolinite surfaces was investigated. The M06-2X and M06-2X-D3 density functionals were applied with the cluster approximation. Several different positions of NCCs relative to the adsorption sites of kaolinite were examined, including NCCs in perpendicular and parallel orientation toward both surface models of kaolinite. The binding between the target molecules and kaolinite surfaces was analyzed and bond energies were calculated applying the atoms in molecules (AIM) method. All NCCs were found to prefer a parallel orientation toward both kaolinite surfaces, and were bound more strongly to the octahedral than to the tetrahedral site. TNT exhibited the strongest interaction with the octahedral surface and DNAN with the tetrahedral surface of kaolinite. Hydrogen bonding was shown to be the dominant non-covalent interaction for NCCs interacting with the octahedral surface of kaolinite with a small stabilizing effect of dispersion interactions. In the case of adsorption on the tetrahedral surface, kaolonite-NCC binding was shown to be governed by the balance between hydrogen bonds and dispersion forces. The presence of water as a solvent leads to a significant decrease in the adsorption strength for all studied NCCs interacting with both kaolinite surfaces.

  7. Adsorption of rare-earth atoms onl silicon carbide nanotube: a density-functional study

    Science.gov (United States)

    An, Zhiwei; Shen, Jiang

    2014-07-01

    In this paper, we investigate the adsorption of a series of rare-earth (RE) metal atoms (La, Pr, Nd, Sm and Eu) on the pristine zigzag (8, 0) silicon carbide nanotube (SiCNT) using density functional theory (DFT). Main focuses are placed on the stable adsorption sites, the corresponding binding energies, and the modified electronic properties of the SiC nanotubes due to the adsorbates. A single RE atom prefers to adsorb strongly at the hollow site with relatively high binding energy (larger than 1.0 eV). Due to the rolling effect of single-walled SiCNTs, the inside configurations are more stable than the outside ones. For RE-adsorbed systems, the adsorption of metal atoms induces certain impurity states within the band gap of the pristine SiCNT. Furthermore, we analyze there exists hybridizations between RE-5d, 6s, C-2p and Si-3p orbitals for the RE atom adsorption on the SiCNTs.

  8. Direct calorimetric measurement of enthalpy of adsorption of carbon dioxide on CD-MOF-2, a green metal-organic framework.

    Science.gov (United States)

    Wu, Di; Gassensmith, Jeremiah J; Gouvêa, Douglas; Ushakov, Sergey; Stoddart, J Fraser; Navrotsky, Alexandra

    2013-05-08

    The enthalpy of adsorption of CO2 on an environmentally friendly metal-organic framework, CD-MOF-2, has been determined directly for the first time using adsorption calorimetry at 25 °C. This calorimetric methodology provides a much more accurate and model-independent measurement of adsorption enthalpy than that obtained by calculation from the adsorption isotherms, especially for systems showing complex and strongly exothermic adsorption behavior. The differential enthalpy of CO2 adsorption shows enthalpy values in line with chemisorption behavior. At near-zero coverage, an irreversible binding event with an enthalpy of -113.5 kJ/mol CO2 is observed, which is followed by a reversible -65.4 kJ/mol binding event. These enthalpies are assigned to adsorption on more and less reactive hydroxyl groups, respectively. Further, a second plateau shows an enthalpy of -40.1 kJ/mol and is indicative of physisorbed CO2. The calorimetric data confirm the presence of at least two energetically distinct binding sites for chemisorbed CO2 on CD-MOF-2.

  9. Investigation of fluorine adsorption on nitrogen doped MgAl2O4 surface by first-principles

    International Nuclear Information System (INIS)

    Lv, Xiaojun; Xu, Zhenming; Li, Jie; Chen, Jiangan; Liu, Qingsheng

    2016-01-01

    Graphical abstract: First-principles calculations indicate that MgAl 2 O 4 surface is fluorine-loving, but hydrophobic. N doped MgAl 2 O 4 (100) surface structure shows the highest fluorine adsorption performance and fluorine atom is more preferentially adsorbed on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: N doped MgAl 2 O 4 (100) > Al 2 O 3 (0001) > MgAl 2 O 4 (100) > MgO (100). N doped MgAl 2 O 4 is a promising candidate for fluorine removal. - Highlights: • MgAl 2 O 4 surface is fluorine-loving, not hydrophilic. • Fluorine preferentially adsorbs on the Mg-Al bridge site. • Adsorption intensity follow this order: N doped MgAl 2 O 4 > Al 2 O 3 > MgAl 2 O 4 > MgO. • Excellent adsorption performance attributes to electron compensation of N atom. • Nitrogen doped MgAl 2 O 4 is a promising candidate for fluorine removal. - Abstract: The nature of fluorine adsorption on pure and N doped MgAl 2 O 4 surface has been investigated by first-principles calculations based on the density functional theory. Calculated results indicate that MgAl 2 O 4 surface is fluorine-loving, not hydrophilic. Nitrogen doped MgAl 2 O 4 (100) surface shows the highest fluorine adsorption performance and fluorine atom preferentially adsorbs on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: Nitrogen doped MgAl 2 O 4 (100) > Al 2 O 3 (0001) > MgAl 2 O 4 (100) > MgO (100). In-depth PDOS analysis suggested that 2p orbitals of F atom strongly hybridized with 3s- and 3p-orbitals of Al atom contribute to its high adsorption intensity. According to the analysis of Hirshfeld charge, the excellent fluorine adsorption performance of nitrogen doped MgAl 2 O 4 attributes to the electron compensation effect of nitrogen atom and strong electrostatic interactions. All these evidences demonstrate a fact nitrogen doped MgAl 2 O 4 is a promising candidate for fluorine removal.

  10. Interfacial adsorption of insulin - Conformational changes and reversibility of adsorption

    NARCIS (Netherlands)

    Mollmann, SH; Jorgensen, L; Bukrinsky, JT; Elofsson, U; Norde, W; Frokjaer, S

    The adsorption of human insulin to Teflon particles was studied with respect to conformational changes and the reversibility of adsorption was examined by total internal reflection fluorescence (TIRF). Adsorption isotherms for the adsorption of human insulin indicated high affinity adsorption, even

  11. Interfacial adsorption of insulin. Conformational changes and reversibility of adsorption

    NARCIS (Netherlands)

    Mollmann, S.H.; Bukrinsky, J.T.; Elofsson, U.; Norde, W.; Frokjaer, S.

    2006-01-01

    The adsorption of human insulin to Teflon particles was studied with respect to conformational changes and the reversibility of adsorption was examined by total internal reflection fluorescence (TIRF). Adsorption isotherms for the adsorption of human insulin indicated high affinity adsorption, even

  12. Lithium Mediated Benzene Adsorption on Graphene and Graphene Nanoribbons

    OpenAIRE

    Krepel, Dana; Hod, Oded

    2013-01-01

    The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural stability and electronic properties of the underlying graphene derivatives are revealed. At sufficiently high densities, bare lithium adsorption turns armchair graphene nanoribbons metallic and their zigzag counterparts half-metallic due to charge transfer from th...

  13. Studies on adsorption capacity of clay-Sargassum sp biosorbent for Cr (VI) removal in wastewater from electroplating industry

    Science.gov (United States)

    Aprianti, Tine; Aprilyanti, Selvia; Apriani, Rachmawati; Sisnayati

    2017-11-01

    Various raw biosorbents have been studied for pollutant treatment of heavy metals contained in wastewater. In this study, clay and brown seaweed, Sargassum sp, are used for hexavalent chromium [Cr (VI)] biosorption. The adsorption capacity is adequately improved by combining clay and Sargassum sp as the adsorbent agent. Ion exchange of metal ions has shown strong coordination cross-linkage due to organic functional hydroxyl groups (OH-) contained in brown seaweed that provide sites to capture and bind the metal ions. Clay is known as an inexpensive adsorbent due to its wide availability besides its large specific surface area. Combining clay and Sargassum sp as biosorbent resulting better adsorption, the adsorption capacity reaches most favorable results of 99.39% at Sargassum: clay ratio of 40:60 on contact time 10 h. This study has proven that composit biosorbent used has succeeded in reducing hexavalent chromium pollutant in wastewater.

  14. Bio-oil hydrodeoxygenation catalysts produced using strong electrostatic adsorption

    Science.gov (United States)

    We synthesized hydrothermally stable metal catalysts with controlled particle size and distribution, with the goal of determining which catalyst(s) can selectively catalyze the production of aromatics from bio-oil (from pyrolysis of biomass). Both precious and base transition metal catalysts (Ru, Pt...

  15. Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Xiang-Ping, E-mail: kxp2004@163.com; Wang, Juan, E-mail: juaner80@163.com

    2016-12-15

    Highlights: • Several issues about Cu(II) adsorption on the kaolinite (0 0 1) surface were solved. • Complexation of water molecules with Cu(II) was considered for adsorption complex. • Charge transfer and bonding mechanism of Cu–O{sub s} (surface oxygen) were explored. - Abstract: The adsorption behavior of Cu(II) on the basal hydroxylated kaolinite(001) surface in aqueous environment was investigated by first-principles calculations and molecular dynamics simulations. Structures of possible monodentate and bidentate inner-sphere adsorption complexes of Cu(II) were examined, and the charge transfer and bonding mechanism were analyzed. Combining the binding energy of complex, the radial distribution function of Cu(II) with oxygen and the extended X-ray absorption fine structure data, monodentate complex on site of surface oxygen with “upright” hydrogen and bidentate complex on site of two oxygens (one with “upright” hydrogen and one with “lying” hydrogen) of single Al center have been found to be the major adsorption species of Cu(II). Both adsorption species are four-coordinated with a square planar geometry. The distribution of surface hydroxyls with “lying” hydrogen around Cu(II) plays a key role in the structure and stability of adsorption complex. Upon the Mulliken population analysis and partial density of states, charge transfer occurs with Cu(II) accepting some electrons from both surface oxygens and aqua oxygens, and the bonding Cu 3d-O 2p state filling is primarily responsible for the strong covalent interaction of Cu(II) with surface oxygen.

  16. Adsorption and Desorption of Cesium in Clay Minerals: Effects of Natural Organic Matter and pH

    Science.gov (United States)

    Yoon, Hongkyu; Ilgen, Anastasia; Mills, Melissa; Lee, Moo; Seol, Jeung Gun; Cho, Nam Chan; Kang, Hyungyu

    2017-04-01

    Cesium (Cs) released into the environment (e.g., Fukushima accident) poses significant environmental concerns and remediation challenges. A majority of Cs in the environment have remained within the surface soils due to the strong adsorption affinity of Cs towards clay minerals. Different clay minerals have different bonding sites, resulting in various adsorption mechanisms at nanometer scale. For example, the illite commonly has a basal spacing of 1.0 nm, but becomes wider to 1.4 nm once other cations exchange with K in the interlayer site. Cs adsorbs into these expanded wedged zone strongly, which can control its mobility in the environment. In addition, natural organic matter (NOM) in the surface soils can interact with clay minerals, which can modify the mechanisms of Cs adsorption on the clay minerals by blocking specific adsorption sites and/or providing Cs adsorption sites on NOM surface. In this work, three representative clay minerals (illite, vermiculite, montmorillonite) and humic acid (HA) are used to systematically investigate the adsorption and desorption behavior of Cs. We performed batch adsorption experiments over a range of Cs concentrations on three clay minerals with and without HA, followed by sequential desorption batch testing. We tested desorption efficiency as a function of initial adsorbed Cs concentration, HA content, sodium concentration, and pH. The sequential extraction results are compared to the structural changes in clay minerals, measured using extended X-ray absorption fine structure spectroscopy (EXAFS) and aberration-corrected (scanning) transmission electron microscopy (TEM) - energy dispersive X-ray spectroscopy (EDX). Hence, this work aims to identify the mechanisms of Cs fixation at the nanometer (or atomic-) scale as a function of the clay mineral properties (e.g. expandability, permanent surface charge) and varying organic matter content at different pH values and to enhance our atomic-scale mechanistic understanding of

  17. [Adsorption kinetics and mechanism of lead (II) on polyamine-functionalized mesoporous activated carbon].

    Science.gov (United States)

    Li, Kun-Quan; Wang, Yan-Jin; Yang, Mei-Rong; Zhu, Zhi-Qiang; Zheng, Zheng

    2014-08-01

    Bagasse mesoporous carbon was prepared by microwave assisted H3 PO4 activation. Amido and imido groups were modified with ethanediamine on the channels' surface of mesoporous carbon through nitric oxidation and amide reaction. The influence of Pb(II) concentration, adsorption time on Pb(II) adsorption on the ethanediamine-modified mesoporous carbon (AC-EDA) was investigated. The adsorption kinetics and mechanism were also discussed. The results showed that AC-EDA had a great performance for Pb(II) adsorption, and more than 70% of Pb(II) was adsorbed in 5 minutes. The adsorption amount of Pb(II) on the carbon increased with the increase of solution pH in acidic conditions. It was found that AC-EDA had different binding energies on different adsorption sites for Pb(II) separation. The Pb(II) adsorption process on AC-EDA was controlled by intra-particle diffusion in the first 3 min, and then film diffusion played the important pole on the adsorption. The adsorption amount increased with the increase of temperature, indicating the adsorption was an endothermic reaction. The high adsorption energy (> 11 kJ x mol(-1)) implied that the) adsorption was a chemical adsorption. The XPS of AC-EDA before and after Pb(II) adsorption showed that the polyamine group was involved in the adsorption, and should be a main factor of the high efficient adsorption.

  18. Adsorption and molecular siting of CO2, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00278e Click here for additional data file.

    Science.gov (United States)

    Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li; Tylianakis, Emmanouil; Ghosh, Pritha; Oswald, Iain W. H.; Kaipa, Ushasree

    2017-01-01

    FMOF-1 is a flexible, superhydrophobic metal–organic framework with a network of channels and side pockets decorated with –CF3 groups. CO2 adsorption isotherms measured between 278 and 313 K and up to 55 bar reveal a maximum uptake of ca. 6.16 mol kg–1 (11.0 mol L–1) and unusual isotherm shapes at the higher temperatures, suggesting framework expansion. We used neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N2, O2, and CO2. Neutron diffraction in situ experiments on the crystalline powder show that CO2 molecules are favourably adsorbed at three distinct adsorption sites in the large channels of FMOF-1 and cannot access the small pockets in FMOF-1 at 290 K and oversaturated pressure at 61 bar. Stepped adsorption isotherms for N2 and O2 at 77 K can be explained by combining Monte Carlo simulations in several different crystal structures of FMOF-1 obtained from neutron and X-ray diffraction under different conditions. A similar analysis is successful for CO2 adsorption at 278 and 283 K up to ca. 30 bar; however, at 298 K and pressures above 30 bar, the results suggest even more substantial expansion of the FMOF-1 framework. The measured contact angle for water on an FMOF-1 pellet is 158°, demonstrating superhydrophobicity. Simulations and adsorption measurements also show that FMOF-1 is hydrophobic and water is not adsorbed in FMOF-1 at room temperature. Simulated mixture isotherms of CO2 in the presence of 80% relative humidity predict that water does not influence the CO2 adsorption in FMOF-1, suggesting that hydrophobic MOFs could hold promise for CO2 capture from humid gas streams. PMID:28553541

  19. First-principles study of cesium adsorption to weathered micaceous clay minerals

    Science.gov (United States)

    Okumura, Masahiko; Nakamura, Hiroki; Machida, Masahiko

    2014-05-01

    , H. Nakamura, and M. Machida, Mechanism of Strong Affinity of Clay Minerals to Radioactive Cesium : First-Principles Calculation Study for Adsorption of Cesium at Frayed Edge Sites in Muscovite, Journal of the Physical Society of Japan 82, 033802 (2013).

  20. Lead ion adsorption on montmorillonite-Al hydroxide polymer systems

    NARCIS (Netherlands)

    Janssen, R.P.T.; Bruggenwert, M.G.M.; Dijk, van G.; Riemsdijk, van W.H.

    2007-01-01

    Clay¿Al hydroxide polymer systems (CAlHO) can bind heavy metals effectively. Their adsorption behaviour depends on the type of metal. We studied the dependence of Al-loading and pH on the adsorption of Pb to Na-saturated montmorillonite¿Al hydroxide polymer systems. The available binding sites on

  1. Propylene/propane mixture adsorption on faujasite sorbents

    NARCIS (Netherlands)

    Van Miltenburg, A.; Gascon, J.; Zhu, W.; Kapteijn, F.; Moulijn, J.A.

    2008-01-01

    The adsorption of propylene and propane on zeolite NaX with and without a saturated (36 wt%) amount of CuCl have been investigated. The single component adsorption isotherms could be well described with a Dual-Site Langmuir model. The dispersion of CuCl results in a decrease of the maximum

  2. A Simple Adsorption Experiment

    Science.gov (United States)

    Guirado, Gonzalo; Ayllon, Jose A.

    2011-01-01

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

  3. Radioactive nuclide adsorption

    International Nuclear Information System (INIS)

    Fukushima, Kimichika.

    1982-01-01

    Purpose: To improve the efficiency of a radioactive nuclide adsorption device by applying a nickel plating on a nickel plate to render the surface active. Constitution: A capturing device for radioactive nuclide such as manganese 54, cobalt 60, 58 and the like is disposed to the inside of a pipeway provided on the upper portion of fuel assemblies through which liquid sodium as the coolant for LMFBR type reactor is passed. The device comprises a cylindrical adsorption body and spacers. The adsorption body is made of nickel and applied with a nickel plating on the surface thereof. The surface of the adsorption body is unevened to result in disturbance in the coolant and thereby improve the adsorptive efficiency. (Kawakami, Y.)

  4. Adsorption and desorption of cellulose derivatives

    NARCIS (Netherlands)

    Hoogendam, C.W.

    1998-01-01

    Cellulose derivatives, in particular carboxymethyl cellulose (CMC) are used in many (industrial) applications. The aim of this work is to obtain insight into the adsorption mechanism of cellulose derivatives on solid-liquid interfaces.

    In <strong>chapter

  5. Interaction of Freshwater Diatom with Gold Nanoparticles: Adsorption, Assimilation, and Stabilization by Cell Exometabolites

    Directory of Open Access Journals (Sweden)

    Aridane G. González

    2018-03-01

    Full Text Available The rising concern about the potential toxicity of synthetic gold nanoparticles (AuNPs in aquatic environments requires a rigorous estimation of physico-chemical parameters of reactions between AuNPs and major freshwater microorganisms. This study addresses the interaction of 10-nm size, positively charged AuNPs with periphytic freshwater diatoms (Eolimna minima. The adsorption experiments on viable cells were performed in 10 mM NaCl and 5 mM NaCl + 5 mM NaHCO3 solution at a variable pH (3–10, at an AuNPs concentration from 1 µg/L to 10,000 µg/L, and an exposure time from a few minutes to 55 days. Three types of experiments, adsorption as a function of time (kinetics, pH-dependent adsorption edge, and constant-pH “Langmuirian” type isotherms, were conducted. In addition, long-term interactions (days to weeks of live diatoms (under light and in the darkness were performed. The adsorption was maximal at a pH from 3 to 6 and sizably decreased at a pH of 6 to 10. Results of adsorption experiments were modeled using a second order kinetic model, a Linear Programming Model, Freundlich isotherm, and a ligand binding equation for one site competition. The adsorption of AuNPs(+ most likely occurred on negatively-charged surface sites of diatom cell walls such as carboxylates or phosphorylates, similar to previously studied metal cations. Under light exposure, the AuNPs were stabilized in aqueous solution in the presence of live cells, probably due to the production of exometabolites by diatoms. The adsorbed amount of AuNPs decreased after several days of reaction, suggesting some AuNPs desorption. In the darkness, the adsorption and assimilation were stronger than under light. Overall, the behavior of positively charged AuNPs at the diatom–aqueous solution interface is similar to that of metal cations, but the affinity of aqueous AuNPs to cell exometabolites is higher, which leads to the stabilization of nanoparticles in solution in the

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

    Science.gov (United States)

    Panezai, Hamida; Sun, Jihong; Jin, Xiaoqi

    2016-12-01

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

  7. Adsorption of glyphosate in chilean soils and its relationship with unoccupied phosphate binding sites Adsorção de glifosato em solos chilenos e sua relação com sítios de adsorção disponíveis para adsorção de fosfato

    Directory of Open Access Journals (Sweden)

    Marcelo Kogan

    2003-04-01

    Full Text Available The objective of this work was to investigate glyphosate adsorption by soils and its relationship with unoccupied binding sites for phosphate adsorption. Soil samples of three Chilean soils series - Valdivia (Andisol, Clarillo (Inceptisol and Chicureo (Vertisol - were incubated with different herbicide concentrations. Glyphosate remaining in solution was determined by adjusting a HPLC method with a UV detector. Experimental maximum adsorption capacity were 15,000, 14,300 and 4,700 mg g¹ for Valdivia, Clarillo, and Chicureo soils, respectively. Linear, Freundlich, and Langmuir models were used to describe glyphosate adsorption. Isotherms describing glyphosate adsorption differed among soils. Maximum adjusted adsorption capacity with the Langmuir model was 231,884, 17,874 and 5,670 mg g-1 for Valdivia, Clarillo, and Chicureo soils, respectively. Glyphosate adsorption on the Valdivia soil showed a linear behavior at the range of concentrations used and none of the adjusted models became asymptotic. The high glyphosate adsorption capacity of the Valdivia soil was probably a result of its high exchangeable Al, extractable Fe, and alophan and imogolite clay type. Adsorption was very much related to phosphate dynamics in the Valdivia soil, which showed the larger unoccupied phosphate binding sites. However relationship between unoccupied phosphate binding sites and glyphosate adsorption in the other two soils (Clarillo and Chicureo was not clear.O objetivo deste trabalho foi investigar a adsorção de glifosato em solos e sua relação com os sítios disponíveis para adsorção de fosfato. Amostras de três solos chilenos - Valdivia (Andisol, Clarillo (Inceptisol e Chicureo (Vertisol - foram incubadas com diferentes concentrações do herbicida. O glifosato remanescente na solução foi determinado pelo método de HPLC com detector de UV modificado. A capacidade de adsorção máxima experimental foi de 15.000, 14.300 e 4.700 mg g-1 para os solos de

  8. Adsorption of trace elements of radionuclides on hydrous iron oxides

    International Nuclear Information System (INIS)

    Music, S.; Ristic, M.

    1988-01-01

    Factors that influence the adsorption of trace elements or radionuclides on hydrous iron oxides were investigated. The adsorption of monovalent cations (Cs + , Rb + ) on hydrous iron oxides is not strongly pH-dependent and it can be regarded as nonspecific. On the other hand, the adsorption of Ag + , divalent cations (Zn 2+ , Cd 2+ , Mn 2+ , Sr 2+ ) or trivalent cations (Cr 3+ , La 3+ , Ce 3+ , Eu 3+ , Gd 3+ , Er 3+ , Yb 3+ ) is strongly pH-dependent. The regularities of the adsorption of these cations on hydrous iron oxides are discussed. The differences in the adsorption behaviour of some divalent and trivalent cations are also explained. Freshly precipitated iron(III) hydroxide can be used for the decontamination of radionuclides from low-level waste solutions. However, the efficacy of decontamination depends on the oxidation state and the chemical properties of radionuclides. (author) 40 refs.; 9 figs

  9. ADSORPTIVE REMOVAL OF FLUORIDE FROM WATER USING ...

    African Journals Online (AJOL)

    Preferred Customer

    It requires high capital investment cost and high energy consumption, and is not economical as in the case of the ..... and Temkin isotherm. Freundlich isotherm model assumes unlimited sorption sites which .... energy 13.15 kJ mol-1, which indicates the fluoride removal by nano-AlOOH is chemisorption process. Adsorption ...

  10. Albumin (BSA) adsorption onto graphite stepped surfaces

    Science.gov (United States)

    Rubio-Pereda, Pamela; Vilhena, J. G.; Takeuchi, Noboru; Serena, Pedro A.; Pérez, Rubén

    2017-06-01

    Nanomaterials are good candidates for the design of novel components with biomedical applications. For example, nano-patterned substrates may be used to immobilize protein molecules in order to integrate them in biosensing units. Here, we perform long MD simulations (up to 200 ns) using an explicit solvent and physiological ion concentrations to characterize the adsorption of bovine serum albumin (BSA) onto a nano-patterned graphite substrate. We have studied the effect of the orientation and step size on the protein adsorption and final conformation. Our results show that the protein is stable, with small changes in the protein secondary structure that are confined to the contact area and reveal the influence of nano-structuring on the spontaneous adsorption, protein-surface binding energies, and protein mobility. Although van der Waals (vdW) interactions play a dominant role, our simulations reveal the important role played by the hydrophobic lipid-binding sites of the BSA molecule in the adsorption process. The complex structure of these sites, that incorporate residues with different hydrophobic character, and their flexibility are crucial to understand the influence of the ion concentration and protein orientation in the different steps of the adsorption process. Our study provides useful information for the molecular engineering of components that require the immobilization of biomolecules and the preservation of their biological activity.

  11. Adsorption of aqueous copper on peanut hulls

    Science.gov (United States)

    Davis, Kanika Octavia

    A method was established for measuring the adsorption of Cu(II) from aqueous solution to unmodified and modified peanut hulls at constant temperature and pH. Modification of the hulls was performed by oxidation with alkaline hydrogen peroxide. During the modification process, the hydrogen peroxide solubilizes the lignin component, making the surface more porous which increases the availability of binding sites, while simultaneously oxidizing the cellulose. The oxidation of alcohol groups creates more binding sites by creating functional groups such as COO-, which increases chelation to metal ions. Fourier transform infrared spectroscopy confirms delignification of the peanut hulls by the disappearance of carboxyl peaks of the modified hulls, which were originally produced from the lignin content. Although, oxidation is not fully confirmed, it is not ruled out because the expected carboxylate peak (1680 cm-1) maybe overshadowed by a broad peak due to OH bending of water adsorbed to the hulls. Hulls adsorbed copper from solutions in the concentration range of 50-1000 ppm of CuCl2. Concentrations of pre- and post-adsorption solutions were determined using inductively coupled plasma optical emission spectroscopy. The adsorption isotherms were fit to known two and three-parameter models, evaluated and the binding mechanism was inferred. Maximum surface coverage was 3.5 +/- 0.6 mg Cu2+ /g hull for unmodified hulls and 11 +/- 1 mg Cu2+/g hull for modified hulls. The adsorption for the hulls is best described by the Langmuir model, suggesting monolayer, homogeneous adsorption. With a free energy of adsorption of 10.5 +/- 0.9 kJ/mol for unmodified hulls and 14.5 +/-0.4 kJ/mol for modified hulls, the process is categorized as chemisorption for both types of hulls. The adsorption for both hulls is also described by the Redlich-Peterson model, giving beta nearer to 1 than 0, which further suggests homogeneous adsorption described by the Langmuir model. After rinsing the hulls

  12. Study on Shale Adsorption Equation Based on Monolayer Adsorption, Multilayer Adsorption, and Capillary Condensation

    Directory of Open Access Journals (Sweden)

    Qing Chen

    2017-01-01

    Full Text Available Shale gas is an effective gas resource all over the world. The evaluation of pore structure plays a critical role in exploring shale gas efficiently. Nitrogen adsorption experiment is one of the significant approaches to analyze pore size structure of shale. Shale is extremely heterogeneous due to component diversity and structure complexity. Therefore, adsorption isotherms for homogeneous adsorbents and empirical isotherms may not apply to shale. The shape of adsorption-desorption curve indicates that nitrogen adsorption on shale includes monolayer adsorption, multilayer adsorption, and capillary condensation. Usually, Langmuir isotherm is a monolayer adsorption model for ideal interfaces; BET (Brunauer, Emmett, Teller adsorption isotherm is a multilayer adsorption model based on specific assumptions; Freundlich isotherm is an empirical equation widely applied in liquid phase adsorption. In this study, a new nitrogen adsorption isotherm is applied to simultaneously depict monolayer adsorption, multilayer adsorption, and capillary condensation, which provides more real and accurate representation of nitrogen adsorption on shale. In addition, parameters are discussed in relation to heat of adsorption which is relevant to the shape of the adsorption isotherm curve. The curve fitting results indicate that our new nitrogen adsorption isotherm can appropriately describe the whole process of nitrogen adsorption on shale.

  13. Enhanced fluoride adsorption using Al (III) modified calcium hydroxyapatite

    International Nuclear Information System (INIS)

    Nie, Yulun; Hu, Chun; Kong, Chuipeng

    2012-01-01

    Highlights: ► Al modified hydroxyapatite possessed a higher defluoridation capacity of 32.57 mg/g. ► Hydroxyl groups on the surface of Al-HAP was the adsorption sites for F − removal. ► Enhanced F − removal over Al-HAP was attributed to the modification with aluminum. - Abstract: Aluminum-modified hydroxyapatite (Al-HAP) was prepared and characterized using XRD and BET analyses. Al-HAP possessed higher defluoridation capacity (DC) of 32.57 mgF − /g than unmodified hydroxyapatite (HAP) which showed a DC of 16.38 mgF − /g. The effect of Al/Ca atomic ratio in Al-HAP, solution pH and co-existing anions was further studied. The results indicated that the adsorption data could be well described by the Langmuir isotherm model and the adsorption kinetic followed the pseudo-second-order model. The pH changes during the adsorption process suggested that the -OH on the surface of Al-HAP was the adsorption sites. The more adsorption sites were formed on Al modified HAP, which possessed abundant surface hydroxyl groups, resulting in higher efficiency of F − removal. Thermodynamic parameters such as ΔG°, ΔH° and ΔS° were calculated in order to understand the nature of adsorption process. The results revealed that the adsorption reaction was a spontaneous and endothermic process.

  14. O{sub 2} adsorption and dissociation on the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) tri-metallic nanoparticles: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Li, Sha; Yang, Yongpeng; Huang, Shiping, E-mail: huangsp@mail.buct.edu.cn

    2017-07-15

    Highlights: • O{sub 2} adsorption and dissociation on Pd{sub 13-n}Ni{sub n}@Pt{sub 42} NPs are performed by DFT. • Adsorption energies of O{sub 2} and O are strongly affected by the coordination number. • Adsorption energy and d-band center displays the opposite change tendency. • Ni{sub 13}@Pt{sub 42} is the most active catalyst among Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) NPs. - Abstract: Density functional theory calculations are performed to investigate O{sub 2} adsorption and dissociation on the icosahedral Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) tri-metallic nanoparticles. The parallel adsorption of O{sub 2} on Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) is stronger than the vertical adsorption. The adsorption of O{sub 2} on the bridge site (B1) is favorable in the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) nanoparticles, while the adsorption of O atom on the hollow site (H1) is preferred. The adsorption energies of O{sub 2} and O are strongly affected by the coordination number. Low coordination site shows strong adsorption of O{sub 2} and O on the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) nanoparticles. The adsorption energies of O{sub 2} and O atoms are found to be correlated well with the d-band center of surface Pt. For the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and13) nanoparticles catalysts, the ORR activity follows the order of Ni{sub 13}@Pt{sub 42} > Pd{sub 13}@Pt{sub 42} > Pd{sub 12}Ni{sub 1}@Pt{sub 42} > Pd{sub 1}Ni{sub 12}@Pt{sub 42}, illustrating that the Ni{sub 13}@Pt{sub 42} is the strongest ORR activity among the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and13) nanoparticles catalysts. Our results have important significance to understand the mechanism of O{sub 2} dissociation on the Pd{sub 13-n}Ni{sub n}@Pt{sub 42} (n = 0, 1, 12, and 13) tri-metallic nanoparticles.

  15. CO2 adsorption on carbon models of organic constituents of gas shale and coal.

    Science.gov (United States)

    Liu, Yangyang; Wilcox, Jennifer

    2011-01-15

    Imperfections of the organic matrix in coal and gas shales are modeled using defective and defect-free graphene surfaces to represent the structural heterogeneity and related chemical nature of these complex systems. Based upon previous experimental investigations that have validated the stability and existence of defect sites in graphene, plane-wave electronic density functional theory (DFT) calculations have been performed to investigate the mechanisms of CO(2) adsorption. The interactions of CO(2) with different surfaces have been compared, and the physisorption energy of CO(2) on the defective graphene adsorption site with one carbon atom missing (monovacancy) is approximately 4 times as strong as that on a perfect defect-free graphene surface, specifically, with a physisorption energy of ∼210 meV on the monovacancy site compared to ∼50 meV on a perfect graphene surface. The energy associated with the chemisorption of CO(2) on the monovacancy site is substantially stronger at ∼1.72 eV. Bader charge, density of states, and vibrational frequency estimations were also carried out and the results indicate that the CO(2) molecule binds to the surface becoming more stable upon physisorption onto the monovacancy site followed by the original C═O bonds weakening upon CO(2) chemisorption onto the vacancy site.

  16. Chemical characterization, leach, and adsorption studies of solidified low-level wastes

    International Nuclear Information System (INIS)

    Walter, M.B.; Serne, R.J.; Jones, T.L.; McLaurine, S.B.

    1986-12-01

    Laboratory and field leaching experiments are beig conducted by Pacific Northwest Laboratory (PNL) to investigate the performance of solidified low-level nuclear waste in a typical, arid, near-surface disposal site. Under PNL's Special Waste Form Lysimeters-Arid Program, a field test facility was constructed to monitor the leaching of commercial solidified waste. Laboratory experiments were conducted to investigate the leaching and adsorption characteristics of the waste forms in contact with soil. Liquid radioactive wastes solidified in cement, vinyl ester-styrene, and bitumen were obtained from commercial boiling water and pressurized water reactors, and buried in a field leaching facility on the Hanford site in southeastern Washington State. Batch leaching, soil column adsorption, and soil/waste form column experiments were conducted in the laboratory, using small-scale cement waste forms and Hanford site ground water. The purpose of these experiments is to evaluate the ability of laboratory leaching tests to predict leaching under actual field conditions and to determine which mechanisms (i.e., diffusion, solubility, adsorption) actually control the concentration of radionuclides in the soil surrounding the waste form. Chemical and radionuclide analyses performed on samples collected from the field and laboratory experiments indicate strong adsorption of /sup 134,137/Cs and 85 Sr onto the Hanford site sediment. Small amounts of 60 Co are leached from the waste forms as very mobile species. Some 60 Co migrated through the soil at the same rate as water. Chemical constituents present in the reactor waste streams also found at elevated levels in the field and laboratory leachates include sodium, sulfate, magnesium, and nitrate. Plausible solid phases that could be controlling some of the chemical and radionuclide concentrations in the leachate were identified using the MINTEQ geochemical computer code

  17. Thermodynamics of hydrogen adsorption on calcium-exchanged faujasite-type zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Palomino, G.T.; Arean, C.O.; Carayol, M.R.L. [Departamento de Quimica, Universidad de las Islas Baleares, 07122 Palma de Mallorca (Spain); Bonelli, B.; Armandi, M.; Garrone, E. (Dipartimento di Scienza dei Materiali ed Ingegneria Chimica, Politecnico di Torino, 10129 Turin, Italy, and INSTM Unit of Torino Politecnico); Parra, J.B.; Ania, C.O. [CSIC, Instituto Nacional del Carbon, Apdo. 73, E-33080 Oviedo (Spain)

    2009-05-15

    A combination of variable-temperature infrared spectroscopy with volumetric gas adsorption measurements was used to study the thermodynamics of hydrogen adsorption, at a low temperature, on calcium-exchanged zeolites X and Y. Two adsorption regimes were considered: (i) localized adsorption of dihydrogen molecules on Ca{sup 2+} cation sites, and (ii) delocalized hydrogen adsorption following saturation of the Ca{sup 2+} adsorbing centres. For localized adsorption, the corresponding enthalpy change was found to be in the range of -12 to -15 kJ mol{sup -1}, while the isosteric heat of delocalized adsorption was found to be in the range of 4.5-5.5 kJ mol{sup -1}. These experimental results are discussed in the broader context of corresponding data for other alkaline zeolites, with a focus on correlation between adsorption enthalpy and entropy for the localized adsorption regime. (author)

  18. On the adsorption/reaction of acetone on pure and sulfate-modified zirconias.

    Science.gov (United States)

    Crocellà, Valentina; Cerrato, Giuseppina; Morterra, Claudio

    2013-08-28

    In situ FTIR spectroscopy was employed to investigate some aspects of the ambient temperature (actually, IR-beam temperature) adsorption of acetone on various pure and sulfate-doped zirconia specimens. Acetone uptake yields, on all examined systems and to a variable extent, different types of specific molecular adsorption, depending on the kind/population of available surface sites: relatively weak H-bonding interaction(s) with surface hydroxyls, medium-strong coordinative interaction with Lewis acidic sites, and strong H-bonding interaction with Brønsted acidic centres. Moreover acetone, readily and abundantly adsorbed in molecular form, is able to undergo the aldol condensation reaction (yielding, as the main reaction product, adsorbed mesityl oxide) only if the adsorbing material possesses some specific surface features. The occurrence/non-occurrence of the acetone self-condensation reaction is discussed, and leads to conclusions concerning the sites that catalyze the condensation reaction that do not agree with either of two conflicting interpretations present in the literature of acetone uptake/reaction on, mainly, zeolitic systems. In particular, what turns out to be actually necessary for the acetone aldol condensation reaction to occur on the examined zirconia systems is the presence of coordinatively unsaturated O(2-) surface sites of basicity sufficient to lead to the extraction of a proton from one of the CH3 groups of adsorbed acetone.

  19. Adsorption of 2,4-Dichlorophenoxyacetic Acid onto Volcanic Ash Soils:

    Directory of Open Access Journals (Sweden)

    Ei Ei Mon

    2009-01-01

    Full Text Available The quantification of the linear adsorption coefficient (Kd for soils plays a vital role to predict fate and transport of pesticides in the soil-water environment. In this study, we measured Kd values for 2,4-Dichlorophenoxyacetic acid (2,4-D adsorption onto Japanese volcanic ash soils with different amount of soil organic matter (SOM in batch experiments under different pH conditions. All measurements followed well both linear and Freundlich adsorption isotherms. Strong correlations were found between measured Kd values and pH as well as SOM. The 2,4-D adsorption increased with decreasing pH and with increasing SOM. Based on the data, a predictive Kd equation for volcanic ash soils, log (Kd = 2.04 - 0.37 pH + 0.91 log (SOM, was obtained by the multiple regression analysis. The predictive Kd equation was tested against measured 2,4-D sorption data for other volcanic ash soils and normal mineral soils from literature. The proposed Kd equation well predicted Kd values for other volcanic ash soils and slightly over- or under-predicted Kd values for normal mineral soils. The proposed Kd equation performed well against volcanic ash soils from different sites and countries, and is therefore recommended for predicting Kd values at different pH and SOM conditions for volcanic ash soils when calculating and predicting 2,4-D mobility and fate in soil and groundwater.

  20. Evaluation of adsorption capacity of acetaminophen on activated ...

    African Journals Online (AJOL)

    equilibrium kinetics data with characterization of adsorption site and porosity elucidated via scanning electron microscopy. Results: A preponderance of ... is indexed by Science Citation Index (SciSearch), Scopus,. International Pharmaceutical Abstract, Chemical Abstracts, Embase, Index Copernicus, EBSCO, African.

  1. SANS Study of Protein Adsorption on Nanoparticles

    Science.gov (United States)

    Kumar, Sugam; Aswal, V. K.; Kohlbrecher, J.

    2011-07-01

    Adsorption of lysozyme protein on silica nanoparticle has been studied using small-angle neutron scattering (SANS) at pH 7. The measurements were carried out on fixed concentration (1 wt %) of nanoparticles and varying concentration of protein in the range 0 to 2 wt%. It has been found that the protein is adsorbed on the nanoparticle surface at very low protein concentrations whereas strong electrostatic interaction of lysozyme with silica nanoparticles at higher protein concentrations leads to the aggregation of nanoparticles. The adsorption is found to be increased with increase in the particle size and the aggregation is determined to be fractal structure.

  2. Competitive Protein Adsorption - Multilayer Adsorption and Surface Induced Protein Aggregation

    DEFF Research Database (Denmark)

    Holmberg, Maria; Hou, Xiaolin

    2009-01-01

    and that the outcome of IgG adsorption is much more sensitive to surface characteristics than the outcome of albumin adsorption. Using high concentrations of protein solution and hydrophobic polymer surfaces during adsorption can induce IgG aggregation, which is observed as extremely high IgG adsorptions. Besides......In this study, competitive adsorption of albumin and IgG (immunoglobulin G) from human serum solutions and protein mixtures onto polymer surfaces is studied by means of radioactive labeling. By using two different radiolabels (125I and 131I), albumin and IgG adsorption to polymer surfaces...... is monitored simultaneously and the influence from the presence of other human serum proteins on albumin and IgG adsorption, as well as their mutual influence during adsorption processes, is investigated. Exploring protein adsorption by combining analysis of competitive adsorption from complex solutions...

  3. Coverage-dependent adsorption thermodynamics of oxygen on ZnO(0001)

    Science.gov (United States)

    Li, Ming; Seebauer, Edmund G.

    2017-03-01

    The equilibrium behavior of oxygen adsorbed on metal oxide surfaces such as ZnO(0001) often affects their behavior in applications such as gas sensing. The present work attempts to bridge this distinct gap to applications from an alternate perspective by employing the optical technique of photoreflectance (PR) to measure the enthalpy ΔHads and entropy ΔSads of oxygen adsorption as a function of coverage on Zn-terminated ZnO(0001). The large and strongly coverage-dependent parameters, stemming from a multiplicity of sites, chemical species and reconstructions, lead to a nonmonotonic coverage variation in both ΔHads and ΔSads. The entropic contribution to the free energy is comparable to the enthalpic contribution even near room temperature, so that temperature effects on oxygen adsorption may be uncommonly large.

  4. Effects of heavy metal adsorption on silicene

    KAUST Repository

    Kaloni, Thaneshwor P.

    2014-06-02

    Based on first-principles calculations, we study the effects of heavy metal atoms (Au, Hg, Tl, and Pb) adsorbed on silicene. We find that the hollow site is energetically favorable in each case. We particulary address the question how the adsorption modifies the band structure in the vicinity of the Fermi energy. Our results demonstrate that the heavy metal adatoms result in substantial energy gaps and band splittings in the silicene sheet as long as the binding is strong, which, however, is not always the case. (© 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim) Carbon nanotube flexible sponge was manufactured as high performance electromagnetic shielding material. Chemical vapour deposition (CVD) synthesized sponges with extreme light weight show an electromagnetic shielding above 20 dB and a specific electromagnetic shielding as high as 1100 dB cm3g-1 in the whole 1-18 GHz range. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Application of the IAS theory combining to a three compartments description of natural organic matter to the adsorption of atrazine or diuron on activated carbon.

    Science.gov (United States)

    Baudu, M; Raveau, D; Guibaud, G

    2004-07-01

    The study of natural organic matter (NOM) adsorption on an activated carbon showed that equilibrium cannot be described according to a simple model such as a Freundlich isotherm and confirms the need for a closer description of the organic matter to simulate the competitive adsorption with micropollutants. A representation of the organic matter in three fractions is chosen: non-adsorbable, weak and strong adsorbable. The Ideal Adsorbed Solution Theory (IAST) can, under restrictive conditions, be used to effectively predict the competition between the pesticides and the organic matter. Therefore, it was noted that the model simulated with good precision the competition between atrazine or diuron and natural organic matter in aqueous solution for two activated carbons (A and B). The same parameters for the modeling of organic matter adsorption (Freudlich constants for two absorbable fractions) are used with the two pesticides. However, IAST does not allow correct modeling of pesticide adsorption onto two other (C and D) activated carbons in solution in natural water to be described. IAS theory does not reveal competition between diuron and NOM and pore blockage mechanism by the NOM is proposed as the major effect for the adsorption capacity reduction. However, the difference observed between the two pesticides could be due to in addition to the pore blockage effect, a particular phenomenon with the diuron, especially with D activated carbon. We can suppose specific interactions between the diuron and the adsorbed organic matter and a competition between adsorption sites of NOM and activated carbon surface.

  6. Co adsorption in kaolinite

    International Nuclear Information System (INIS)

    Souza, Eliel S.; Silva, Paulo S.C.

    2017-01-01

    Adsorption of metal ions in clay minerals has been used as an alternative to water and effluents treatment. Kaolinite is a clay mineral that presents low specific surface area and exchange ion capacity. Nevertheless, structural modifications can be achieved by means of acid or thermal activation. In this paper, it was studied the surface area of kaolinite/bentonite, kaolinite/activated carbon mixtures, thermal activated kaolinite and thermal activated kaolinite/activated carbon mixture. The mixture of kaolinite/activated carbon was tested for pH, contact time, interfering ions and initial concentration effects in the cobalt adsorption. Results showed that the optimized parameters are pH 6 and contact time of 30 min. Chromium acted as a competitive ion, zinc does not appear to have affected adsorption while iron seems to have favored it. Langmuir and Freundlich isotherms indicated that the adsorption of Co in the mixture of kaolinite/activated carbon is a spontaneous process. (author)

  7. Hybrid adsorptive membrane reactor

    Science.gov (United States)

    Tsotsis, Theodore T [Huntington Beach, CA; Sahimi, Muhammad [Altadena, CA; Fayyaz-Najafi, Babak [Richmond, CA; Harale, Aadesh [Los Angeles, CA; Park, Byoung-Gi [Yeosu, KR; Liu, Paul K. T. [Lafayette Hill, PA

    2011-03-01

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

  8. Co adsorption in kaolinite

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Eliel S.; Silva, Paulo S.C., E-mail: eliel201019@hotmail.com, E-mail: pscsilva@ipen.br [Instituto de Pesquisas Energética s e Nucleares (IPEN/CNEN-SP), São Paulo, SP (Brazil)

    2017-07-01

    Adsorption of metal ions in clay minerals has been used as an alternative to water and effluents treatment. Kaolinite is a clay mineral that presents low specific surface area and exchange ion capacity. Nevertheless, structural modifications can be achieved by means of acid or thermal activation. In this paper, it was studied the surface area of kaolinite/bentonite, kaolinite/activated carbon mixtures, thermal activated kaolinite and thermal activated kaolinite/activated carbon mixture. The mixture of kaolinite/activated carbon was tested for pH, contact time, interfering ions and initial concentration effects in the cobalt adsorption. Results showed that the optimized parameters are pH 6 and contact time of 30 min. Chromium acted as a competitive ion, zinc does not appear to have affected adsorption while iron seems to have favored it. Langmuir and Freundlich isotherms indicated that the adsorption of Co in the mixture of kaolinite/activated carbon is a spontaneous process. (author)

  9. Macromolecule simulation and CH{sub 4} adsorption mechanism of coal vitrinite

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Song, E-mail: songyu10094488@126.com [School of Resources and Earth Science, China University of Mining & Technology, Xuzhou 221116 (China); Key Laboratory of Coal bed Methane Resource & Reservoir Formation Process, Ministry of Education, Xuzhou 221008 (China); Yan-ming, Zhu; Wu, Li [School of Resources and Earth Science, China University of Mining & Technology, Xuzhou 221116 (China); Key Laboratory of Coal bed Methane Resource & Reservoir Formation Process, Ministry of Education, Xuzhou 221008 (China)

    2017-02-28

    around [−C=O] and [C−O-C] whereas is rather dispersed about [-COOH] and [CH{sub 3}]. Simulation and experiment data are both in strong agreement with the Langmuir and D-A isothermal adsorption model and the D-A model fit better than Langmuir model. Preferential adsorption sites and orientations in vitrinite are identical to those of graphite/graphene. However, the energy of the most preferential location is much lower than that of graphite/graphene. CH{sub 4} is more easily absorbed on the surface of vitrinite. Adsorbability varies considerably at different adsorption locations and sites on the surface of vitrinite. Crystal parameter of vitrinite is a = b = c = 15.8 Å and majority of its micropores are blow 15.8 Å, indicating that the vitrinite have the optimum adsorption aperture. It can explain its higher observed adsorption capacities for CH{sub 4} compared with graphite/graphene.

  10. Adsorption mechanism of microcrystalline cellulose as green adsorbent for the removal of cationic methylene blue dye

    International Nuclear Information System (INIS)

    Tan, K.B.; Salamatinia, B.

    2016-01-01

    The adsorption mechanism of pure cellulose is yet to be explored. Thus, in this study, the adsorption mechanism of Microcrystalline Cellulose (MCC), a polysaccharide which is renewable, low cost and non-toxic, was studied on the adsorption of model dye Methylene blue (MB). It was found that the main adsorption mechanism of MB on MCC was due to the electrostatic attraction between the positively charged MB dye and negatively charged MCC. Thus, physical adsorption was the dominant effect, since electrostatic attraction is categorized as physical adsorption. This was verified by Dubinin-Radushkevich isotherm, whereby mean free energy adsorption value was found to be less than 8 kJ/mol. The values of Gibbs free energy for thermodynamics studies were found to be within the range of -20 kJ/mol and 0 kJ/mol, which also indicated physical adsorption. It was due to the electrostatic attraction as adsorption mechanism of this adsorption process which resulted rapid adsorption of MB dye. It was found that equilibrium dye concentration was achieved between 1-3 minutes, depending on the adsorption temperature. The rapid adsorption, as compared to a lot of materials, showed the potential of MCC as the future of green adsorbent. The adsorption of Methylene Blue on MCC fitted well in Langmuir Isotherm, with R2 values of higher than 0.99, while fitted moderately in Freundlich Isotherm, with R2 values between 0.9224 and 0.9223. Comparatively, the adsorption of MB on MCC fitted best Langmuir Isotherm as compared to Freundlich Isotherm which monolayer adsorption occurred at the homogenous surface of MCC. This also indicated adsorbed MB molecules do not interact with each other at neighboring adsorption sites. The maximum adsorption capacity calculated from Langmuir Isotherm was found to be 4.95 mg/g. Despite the potential of MCC as green adsorbent, the challenge of low adsorption capacity has to be addressed in the future. (author)

  11. Novel nano bearings constructed by physical adsorption

    Science.gov (United States)

    Zhang, Yongbin

    2015-09-01

    The paper proposes a novel nano bearing formed by the physical adsorption of the confined fluid to the solid wall. The bearing is formed between two parallel smooth solid plane walls sliding against one another, where conventional hydrodynamic lubrication theory predicted no lubricating effect. In this bearing, the stationary solid wall is divided into two subzones which respectively have different interaction strengths with the lubricating fluid. It leads to different physical adsorption and slip properties of the lubricating fluid at the stationary solid wall respectively in these two subzones. It was found that a significant load-carrying capacity of the bearing can be generated for low lubricating film thicknesses, because of the strong physical adsorption and non-continuum effects of the lubricating film.

  12. Development and testing of an in situ bioreactor. Combining microbiology and activated carbon adsorption on the site of a former tar factory; Entwicklung und Erprobung eines In-situ-Bioreaktors. Kombination von Mikrobiologie und A-Kohle-Adsorption am Standort einer ehemaligen Teerfabrik

    Energy Technology Data Exchange (ETDEWEB)

    Weingran, C.; Alt, S.; Schad, H.; Tiehm, A.; Mueller, A.

    2007-05-15

    A tar factory operated on the Main river nearly 100 years ago left a massive groundwater contamination with tar oil (BTEX and PAH). For safeguarding the quaternary aquifer by a funnel and gate system, a new reactor type for combined microbiological degradation and activated carbon adsorption was developed andtested in the context of the RUBIN research project. Biodegradation of BETEX and PAH with two and three rings limits the function of activated carbon adsorption to the retention of higher-molecular PAH and will lengthen the life of the activated carbon stage to several years. (orig.)

  13. Adsorption and dissociation of O2on MoO2(1[combining macron]11) surfaces: a DFT study.

    Science.gov (United States)

    Zhang, Quan; Zhang, Minhua; Wiltowski, Tomasz

    2017-11-08

    The adsorption and dissociation of O 2 on MoO 2 (1[combining macron]11) surfaces were studied by density functional theory (DFT). The results show that O 2 molecules prefer to be adsorbed on the five-coordinated Mo top sites. Density of states analysis shows strong hybridization of Mo 4d orbitals and O 2p orbitals in the Mo-O bond. Clean MoO 2 slabs and slabs with O 2 adsorption are metallic conductors, whereas the surface with high O atom coverage is reconstructed and becomes a semiconductor. Surface Mo atoms without adsorbed O or O 2 are spin-polarized. The oxygen adsorption shows the ability to reduce the spin of surface Mo atoms. The adsorption energy of the O 2 and O atoms decreases as coverage increases. The transition states of O 2 dissociation were located. The energy barriers for O 2 dissociation on the five-coordinated and four-coordinated Mo top sites are 0.227 eV and 0.281 eV, respectively.

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

    Science.gov (United States)

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

    2015-01-01

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

  15. Factors affecting drug adsorption on beta zeolites.

    Science.gov (United States)

    Pasti, Luisa; Sarti, Elena; Cavazzini, Alberto; Marchetti, Nicola; Dondi, Francesco; Martucci, Annalisa

    2013-05-01

    The adsorption behaviour of three commonly used drugs, namely ketoprofen, hydrochlorothiazide and atenolol, from diluted aqueous solutions on beta zeolites with different SiO2/Al2O3 ratio (i.e. 25, 38 and 360) was investigated by changing the ionic strength and the pH, before and after thermal treatment of the adsorbents. The selective adsorption of drugs was confirmed by thermogravimetry and X-ray diffraction. The adsorption capacity of beta zeolites was strongly dependent on both the solution pH and the alumina content of the adsorbent. Such a remarkable difference was interpreted as a function of the interactions between drug molecules and zeolite surface functional groups. Atenolol was readily adsorbed on the less hydrophobic zeolite, under pH conditions in which electrostatic interactions were predominant. On the other hand, ketoprofen adsorption was mainly driven by hydrophobic interactions. For undissociated molecules the adsorption capability increased with the increase of hydrophobicity. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Bovine serum albumin adsorption on functionalized porous silicon surfaces

    Science.gov (United States)

    Tay, Li-Lin; Rowell, Nelson L.; Lockwood, David J.; Boukherroub, Rabah

    2004-10-01

    The large surface area within porous Si (pSi) and its strong room temperature photoluminescence (PL) make it an ideal host for biological sensors. In particular, the development of pSi-based optical sensors for DNA, enzyme and other biochemical molecules have become of great interest. Here, we demonstrate that the in-situ monitoring of the pSi PL behaviour can be used as a positive identification of bovine serum albumin (BSA) protein adsorption inside the porous matrix. Electrochemically prepared pSi films were first functionalized with undecylenic acid to produce an organic monolayer covalently attached to the porous silicon surfaces. The acid terminal group also provided favourable BSA binding sites on the pSi matrix sidewalls. In-situ PL spectra showed a gradual red shift (up to 12 meV) in the PL peak energy due to the protein incorporation into the porous matrix. The PL then exhibited a continuous blue shift after saturation of the protein molecules in the pores. This blue shift of the PL peak frequency and a steady increase in the PL intensity is evidence of surface oxidation. Comparing the specular reflectance obtained by Fourier transform infrared spectroscopy (FTIR) before and after BSA incubation confirmed the adsorption of protein in the pSi matrix.

  17. Probing Adsorption / Desorption Processes at the Liquid / Solid Interface: Thiols and Proteins

    Science.gov (United States)

    Campbell, Charles; Jung, Linda S.; Shumaker-Parry, Jennifer; Nelsen, K. E.; Stayton, P. S.; Gelb, M. H.; Aebersold, R.

    2001-03-01

    The adsorption of molecules from liquid solutions onto solid surfaces can be monitored with high sensitivity and fast time response by following changes in the angle or wavelength at which the surface plasmon resonance (SPR) of a thin metal film is optically excited. Simple methods convert these measured changes into adsorbate concentrations. We report here the adsorption and desorption kinetics and equilibrium coverages of a variety of species on well-characterized surfaces as determined by SPR techniques. When the diffusion constant of the adsorbing species is known in the liquid phase, the intrinsic rate constants can be determined from the kinetic results. The sticking probability, defined as the rate of adsorption per molecular collision with the surface, directly expresses the difficulty encountered by a molecule in scaling the barrier to adsorption. Its prior use has been restricted to adsorption of gases. A method extending this concept to adsorption from liquid solutions is applied to transient measurements of alkylthiol adsorption onto gold from ethanol solutions. The initial sticking probability increases from 10-8 to 10-6 with alkyl chain length, implying a stabilization of the transition state by 0.65 kJ/mol per CH_2. Since their sticking probabilities in gas phase are 1.0, the solvent increases the activation free energy by 40 kJ/mol. Applications of gold-thin-film SPR sensors in quantifying biological interactions will be described also. A gold surface containing a few biotin headgroups in a self assembled alkylthiolate monolayer of mainly oligo(ethylene glycol) (OEG) headgroups selectively adsorbs the protein streptavidin with a structure that depends on the biotin / OEG ratio. The free biotin sites in the resulting streptavidin monolayer have been used as strong linker sites for further attachment of intact, biotinylated lipid vesicles and biotinylated, double-stranded oligonucleotides to the surface. These complex biological films then provide a

  18. Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces

    Science.gov (United States)

    2017-01-01

    A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H2O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O2 molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. PMID:28539988

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

    Science.gov (United States)

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

    2012-09-01

    Manganese (II) is commonly present in drinking water. This paper mainly focuses on the adsorption of manganese on suspended and deposited amorphous Al(OH)(3) solids. The effects of water flow rate and water quality parameters, including solution pH and the concentrations of Mn(2+), humic acid, and co-existing cations on adsorption were investigated. It was found that chemical adsorption mainly took place in drinking water with pHs above 7.5; suspended Al(OH)(3) showed strong adsorption capacity for Mn(2+). When the total Mn(2+) input was 3 mg/L, 1.0 g solid could accumulate approximately 24.0 mg of Mn(2+) at 15 °C. In drinking water with pHs below 7.5, because of H(+) inhibition, active reaction sites on amorphous Al(OH)(3) surface were much less. The adsorption of Mn(2+) on Al(OH)(3) changed gradually from chemical coordination to physical adsorption. In drinking water with high concentrations of Ca(2+), Mg(2+), Fe(3+), and HA, the removal of Mn(2+) was enhanced due to the effects of co-precipitation and adsorption. In solution with 1.0 mg/L HA, the residual concentration of Mn(2+) was below 0.005 mg/L, much lower than the limit value required by the Chinese Standard for Drinking Water Quality. Unlike suspended Al(OH)(3), deposited Al(OH)(3) had a much lower adsorption capacity of 0.85 mg/g, and the variation in flow rate and major water quality parameters had little effect on it. Improved managements of water age, pipe flushing and mechanical cleaning were suggested to control residual Mn(2+). Copyright © 2012 Elsevier Ltd. All rights reserved.

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

    Science.gov (United States)

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

    2011-07-15

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

  1. One-step polymer surface modification for minimizing drug, protein, and DNA adsorption in microanalytical systems

    DEFF Research Database (Denmark)

    Larsen, Esben Kjær Unmack; Larsen, Niels Bent

    2013-01-01

    The non-specific adsorption of dissolved analytes strongly reduces the sensitivity and reliability in polymer microanalytical systems. Here, a one-step aqueous phase procedure modifies polymer material surfaces to strongly reduce their non-specific adsorption of a broad range of organic analytes ...... systems, including polystyrene (PS), cyclic olefin copolymer (COC), liquid crystalline polymer (LCP), and polyimide (PI)....

  2. Adsorption behavior of SO2 on vacancy-defected graphene: A DFT study

    Science.gov (United States)

    Zhou, Qingxiao; Ju, Weiwei; Su, Xiangying; Yong, Yongliang; Li, Xiaohong

    2017-10-01

    The adsorption of an SO2 molecule on the perfect and point-defective graphene surfaces were investigated using density functional theory (DFT). The geometric structure, adsorption energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of vacancy on the adsorption process of SO2 on the graphene. The result indicated that the presence of vacancy enhanced the adsorption stability with the larger adsorption energy and net charge transfer compared to that of perfect graphene. Moreover, the SO2 molecule on different adsorption sites exhibited dissimilar states because of the adsorption. Furthermore, the results of the electronic properties revealed that the adsorption of SO2 induced an opening of the band gap.

  3. Waved graphene: Unique structure for the adsorption of small molecules

    International Nuclear Information System (INIS)

    Pan, Hui

    2017-01-01

    We propose waved graphenes for the strong adsorption of molecules and investigate their potential applications. We find that the physical adsorption of molecules on waved graphene is greatly enhanced by compression. At optimal compression, the physical adsorption energies of H 2 , N 2 , NO, and CO are increased by 6–9 times, and that for O 2 is more than 2 times. We show that the energy for their chemical adsorption on waved graphene decreases dramatically with the increment of compression. The energy of dissociation of H 2 on flat graphene is 1.63 eV and reduced to 0.06 eV (96% reduction) on waved graphene at a compression of 50%, respectively. The energy for chemical adsorption of O 2 on waved graphenes is extremely reduced from 0.98 eV to −0.57 eV as with compression increasing from 0 to 50%, indicating the transition of endothermic chemical adsorption to exothermic. We further show that the electronic properties of waved graphenes are modified, leading to the change of electrical characters. We see that the waved graphenes may find applications in gas storage, sensor and catalyst because of enhanced physical and chemical adsorption and the induced change of electronic properties. - Highlights: • Adsorption of small molecules on waved graphene is greatly enhanced. • Strong physical adsorption in the trough of waved graphene can be achieved by tuning the curvature. • Chemical adsorption is on the crest of waved graphene. • Exothermic dissociation of H2 and O2 can be realized on waved graphene under high compression. • Wave graphene can be candidates as catalysts and gas storage/sensor.

  4. Atomic hydrogen and oxygen adsorptions in single-walled zigzag silicon nanotubes

    International Nuclear Information System (INIS)

    Chen, Haoliang; Ray, Asok K.

    2013-01-01

    Ab initio calculations have been performed to study the electronic and geometric structure properties of zigzag silicon nanotubes. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP hybrid functional. The largest zigzag SiNT studied here, (12, 0), has a binding energy per atom of 3.584 eV. Atomic hydrogen and oxygen adsorptions on (9, 0) and (10, 0) nanotubes have also been studied by optimizing the distances of the adatoms from both inside and outside the tube. The adatom is initially placed in four adsorption sites-parallel bridge (PB), zigzag bridge (ZB), hollow, and on-top site. The on-top site is the most preferred site for hydrogen atom adsorbed on (9, 0), with an adsorption energy of 3.0 eV and an optimized distance of 1.49 Å from the adatom to the nearest silicon atom. For oxygen adsorption on (9, 0), the most preferred site is the ZB site, with an adsorption energy of 5.987 eV and an optimized distance of 1.72 Å. For atomic hydrogen adsorption on (10, 0), the most preferred site is also the on-top site with an adsorption energy of 3.174 eV and an optimized distance of 1.49 Å. For adsorption of atomic oxygen on (10, 0), the most preferred site is PB site, with an adsorption energy of 6.306 eV and an optimized distance of 1.71 Å. The HOMO–LUMO gaps of (9, 0) after adsorptions of hydrogen and oxygen atoms decrease while the HOMO–LUMO gaps of (10, 0) increase after adsorption of hydrogen and oxygen

  5. Synergetic effects in CO adsorption on Cu-Pd(111) alloys

    DEFF Research Database (Denmark)

    Lopez, Nuria; Nørskov, Jens Kehlet

    2001-01-01

    We present density functional calculations for the interaction of CO on different Cu-Pd(111) bulk and surface alloys. The modification of the adsorption properties with respect to hose of the adsorption on pure Cu(111) and Pd(111) is described in terms of changes in the adsorption sites and the c......We present density functional calculations for the interaction of CO on different Cu-Pd(111) bulk and surface alloys. The modification of the adsorption properties with respect to hose of the adsorption on pure Cu(111) and Pd(111) is described in terms of changes in the adsorption sites...... and the change of the electronic structure occurring upon alloying. The presence of cooperative, synergetic. effects is found to be important specially for Cu-rich bulk alloys. In this case. a larger adsorption energy is found for the inactive component than for the pure inactive system. This activation induces...

  6. Adsorption of heavy metal ions by sawdust of deciduous trees.

    Science.gov (United States)

    Bozić, D; Stanković, V; Gorgievski, M; Bogdanović, G; Kovacević, R

    2009-11-15

    The adsorption of heavy metal ions from synthetic solutions was performed using sawdust of beech, linden and poplar trees. The adsorption depends on the process time, pH of the solution, type of ions, initial concentration of metals and the sawdust concentration in suspension. The kinetics of adsorption was relatively fast, reaching equilibrium for less than 20 min. The adsorption equilibrium follows Langmuir adsorption model. The ion exchange mechanism was confirmed assuming that the alkali-earth metals from the adsorbent are substituted by heavy metal ions and protons. On lowering the initial pH, the adsorption capacity decreased, achieving a zero value at a pH close to unity. The maximum adsorption capacity (7-8 mg g(-1) of sawdust) was achieved at a pH between 3.5 and 5 for all the studied kinds of sawdust. The initial concentration of the adsorbate and the concentration of sawdust strongly affect the process. No influence of particles size was evidenced. A degree of adsorption higher than 80% can be achieved for Cu(2+) ions but it is very low for Fe(2+) ions, not exceeding 10%.

  7. Adsorption of heavy metal ions by sawdust of deciduous trees

    International Nuclear Information System (INIS)

    Bozic, D.; Stankovic, V.; Gorgievski, M.; Bogdanovic, G.; Kovacevic, R.

    2009-01-01

    The adsorption of heavy metal ions from synthetic solutions was performed using sawdust of beech, linden and poplar trees. The adsorption depends on the process time, pH of the solution, type of ions, initial concentration of metals and the sawdust concentration in suspension. The kinetics of adsorption was relatively fast, reaching equilibrium for less than 20 min. The adsorption equilibrium follows Langmuir adsorption model. The ion exchange mechanism was confirmed assuming that the alkali-earth metals from the adsorbent are substituted by heavy metal ions and protons. On lowering the initial pH, the adsorption capacity decreased, achieving a zero value at a pH close to unity. The maximum adsorption capacity (7-8 mg g -1 of sawdust) was achieved at a pH between 3.5 and 5 for all the studied kinds of sawdust. The initial concentration of the adsorbate and the concentration of sawdust strongly affect the process. No influence of particles size was evidenced. A degree of adsorption higher than 80% can be achieved for Cu 2+ ions but it is very low for Fe 2+ ions, not exceeding 10%.

  8. Regenerative adsorption distillation system

    KAUST Repository

    Ng, Kim Choon

    2013-12-26

    There is provided a regenerative adsorption distillation system comprising a train of distillation effects in fluid communication with each other. The train of distillation effects comprises at least one intermediate effect between the first and last distillation effects of the train, each effect comprising a vessel and a condensing tube for flow of a fluid therein. The system further comprises a pair of adsorption-desorption beds in vapour communication with the last effect and at least one intermediate effect, wherein the beds contain an adsorbent that adsorbs vapour from the last effect and transmits desorbed vapour into at least one of the intermediate effect.

  9. Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M₂(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

    Energy Technology Data Exchange (ETDEWEB)

    Queen, Wendy L. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Hudson, Matthew R. [National Institute of Standards and Technology, Gaithersburg, MD (United States); Bloch, Eric D. [Univ. of California, Berkeley, CA (United States); Mason, Jarad A. [Univ. of California, Berkeley, CA (United States); Gonzalez, Miguel I. [Univ. of California, Berkeley, CA (United States); Lee, Jason S. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Gygi, David [Univ. of California, Berkeley, CA (United States); Howe, Joshua D. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Lee, Kyuho [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Darwish, Tamim A. [Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); James, Michael [Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); Australian Synchrotron, Clayton (Australia); Peterson, Vanessa K. [Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); Teat, Simon J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Smit, Berend [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL), Lausanne (Switzerland); Neaton, Jeffrey B. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Long, Jeffrey R. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Brown, Craig M. [National Institute of Standards and Technology, Gaithersburg, MD (United States); Univ. of Delaware, Newark, DE (United States)

    2014-01-01

    Analysis of the CO₂ adsorption properties of a well-known series of metal–organic frameworks M₂(dobdc) (dobdc⁴⁻ = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to identify the host–guest interactions that lead to significant differences in isosteric heats of CO₂ adsorption. Neutron and X-ray powder diffraction and single crystal X-ray diffraction experiments are used to unveil the site-specific binding properties of CO₂ within many of these materials while systematically varying both the amount of CO₂ and the temperature. Unlike previous studies, we show that CO₂ adsorbed at the metal cations exhibits intramolecular angles with minimal deviations from 180°, a finding that indicates a strongly electrostatic and physisorptive interaction with the framework surface and sheds more light on the ongoing discussion regarding whether CO₂ adsorbs in a linear or nonlinear geometry. This has important implications for proposals that have been made to utilize these materials for the activation and chemical conversion of CO₂. For the weaker CO₂ adsorbents, significant elongation of the metal–O(CO₂) distances are observed and diffraction experiments additionally reveal that secondary CO₂ adsorption sites, while likely stabilized by the population of the primary adsorption sites, significantly contribute to adsorption behavior at ambient temperature. Density functional theory calculations including van der Waals dispersion quantitatively corroborate and rationalize observations regarding intramolecular CO₂ angles and trends in relative geometric properties and heats of adsorption in the M₂(dobdc)–CO₂ adducts.

  10. Influencing the selectivity of zeolite Y for triglycine adsorption.

    Science.gov (United States)

    Wijntje, R; Bosch, H; de Haan, A B; Bussmann, P J T

    2007-02-16

    In prior work we studied the adsorption of triglycine on zeolite Y under reference conditions. This study aims to solve the question of which adsorbent properties and process conditions influence the adsorption triglycine from an aqueous solution by zeolite Y. Relevant zeolite parameters to study are: the amount of acidic sites (Si/Al(2) ratio), counter ion, micropore structure. Process conditions that may influence triglycine adsorption are pH, other components such as sugars, amino acids and salts, and temperature. Adsorption of triglycine on zeolite HY is dominated by ionic interaction. The capacity and selectivity of zeolite HY for triglycine can be changed by choosing different Si/Al(2) ratios or changing the counter ion. The presence of cations and basic anions in solutions reduces triglycine adsorption. Fructose and glycine have no significant influence on triglycine adsorption. Temperature only has a slight influence. The pore structure of zeolite Y is not a critical factor for triglycine adsorption, provided pores are accessible to triglycine and in the micropore range (<2 nm). While this allows other zeolites than zeolite Y to be applied, the presence of the supercage structure of zeolite Y is beneficial to obtain better adsorption of triglycine in its neutral form.

  11. Physical adsorption and molecular dynamics

    International Nuclear Information System (INIS)

    Cohan, N.V.

    1981-01-01

    Some aspects of noble gases adsorption (except He) on graphite substracts are reviewed. Experimental results from this adsorption are analyzed and compared with molecular dynamics calculations. (L.C.) [pt

  12. Employment of the generalized adsorption model for the prediction of the solid-water distribution of radiocesium in the river-estuary-ocean system

    International Nuclear Information System (INIS)

    Fan, Qiaohui; Takahashi, Yoshio

    2017-01-01

    Since last century, a large amount of radiocesium (RCs) released from atomic weapon tests and nuclear accidents, such as in Chernobyl and Fukushima, was directly introduced into the environment through atmospheric transportation and deposition on land surface soil, discharged into river systems by erosion effects during rainfall, and finally released into the ocean. In this study, a generalized adsorption model (GAM) for Cs + was employed to estimate the solid-water distribution of Cs + in the river-estuary-ocean system. The results confirmed that the capacity of each adsorption site of river sediments, i.e., interlayer site, type II site, and planar site, can be precisely optimized through the adsorption isotherm of Cs + on the river sediments combined with the radiocesium interception potential (RIP) and cation exchange capacity (CEC). According to the GAM, the main contributor for Cs + adsorption is the frayed edge site rather than others due to the very low concentration of Cs + in the river-estuary-ocean system. The different solid-water distribution of Cs + in the river-estuary-ocean system was dominantly controlled by the salinity in the aqueous phase. Therefore, Cs + should be highly reactive with strong adsorptive character to particulate matter in the river system, whereas a conservative distribution must be dominant in ocean with much weaker affinity to particulate matter because of the high salinity. - Highlights: • A new method to extend the utility range of GAM from illite to natural samples. • GAM was adapted to quantitatively explore the transportation of radiocesium in river in rive-estuary-ocean system. • High reactivity in river water and conservative behavior in seawater were clarified.

  13. Adsorption of Arsenite onto Kemiron in a batch system

    African Journals Online (AJOL)

    doti

    This study investigated the effect of pH and coexisting ions on As(III) adsorption using batch experiment and discovered that pH strongly influenced As(III) adsorption. However, differences in background ionic strengths of 0.001 N NaNO3 and 0.1 N NaNO3 had no effect on the sorption trend. The isotherms followed ...

  14. Adsorption mechanism of acids and bases in reversed-phase liquid chromatography in weak buffered mobile phases designed for liquid chromatography/mass spectrometry.

    Science.gov (United States)

    Gritti, Fabrice; Guiochon, Georges

    2009-03-06

    The overloaded band profiles of five acido-basic compounds were measured, using weakly buffered mobile phases. Low buffer concentrations were selected to provide a better understanding of the band profiles recorded in LC/MS analyses, which are often carried out at low buffer concentrations. In this work, 10 microL samples of a 50 mM probe solution were injected into C(18)-bonded columns using a series of five buffered mobile phases at (SW)pH between 2 and 12. The retention times and the shapes of the bands were analyzed based on thermodynamic arguments. A new adsorption model that takes into account the simultaneous adsorption of the acidic and the basic species onto the endcapped adsorbent, predicts accurately the complex experimental profiles recorded. The adsorption mechanism of acido-basic compounds onto RPLC phases seems to be consistent with the following microscopic model. No matter whether the acid or the base is the neutral or the basic species, the neutral species adsorbs onto a large number of weak adsorption sites (their saturation capacity is several tens g/L and their equilibrium constant of the order of 0.1 L/g). In contrast, the ionic species adsorbs strongly onto fewer active sites (their saturation capacity is about 1g/L and their equilibrium constant of the order of a few L/g). From a microscopic point of view and in agreement with the adsorption isotherm of the compound measured by frontal analysis (FA) and with the results of Monte-Carlo calculations performed by Schure et al., the first type of adsorption sites are most likely located in between C(18)-bonded chains and the second type of adsorption sites are located deeper in contact with the silica surface. The injected concentration (50 mM) was too low to probe the weakest adsorption sites (saturation capacity of a few hundreds g/L with an equilibrium constant of one hundredth of L/g) that are located at the very interface between the C(18)-bonded layer and the bulk phase.

  15. Water adsorption on the stoichiometric and defected Fe(110) surfaces

    Science.gov (United States)

    Ossowski, Tomasz; Da Silva, Juarez L. F.; Kiejna, Adam

    2018-02-01

    The adsorption of water molecules on defect-free (called here as stoichiometric) and defected Fe(110) surfaces has been investigated using density functional theory (DFT) calculations. It is found that on the stoichiometric surface H2O molecules do not dissociate spontaneously and adsorbs flat on top of the surface Fe atom. By studying different orientations of the flat lying molecule in different adsorption sites it is found that some of them are degenerated in energy thus suggesting a possibility of molecule rotation around direction normal to the surface. At the vacancy defected surface the water molecule favors undercoordinated adsorption sites at or next to the vacancy edge - not the ones in the stoichiometric region of the surface. Moreover, similarly to the stoichiometric surface, at defected one some different configurations are degenerated in energy, making possible molecules circling around the vacancy. The influence of the van der Waals interactions on the adsorption properties of the system is also considered and discussed.

  16. Equilibrium, kinetic and sorber design studies on the adsorption of Aniline blue dye by sodium tetraborate-modified Kaolinite clay adsorbent.

    Science.gov (United States)

    Unuabonah, Emmanuel I; Adebowale, Kayode O; Dawodu, Folasegun A

    2008-09-15

    Raw Kaolinite clay obtained Ubulu-Ukwu, Delta State of Nigeria and its sodium tetraborate (NTB)-modified analogue was used to adsorb Aniline blue dye. Fourier transformed infrared spectra of NTB-modified Kaolinite suggests that modification was effective on the surface of the Kaolinite clay with the strong presence of inner -OH functional group. The modification of Kaolinite clay raised its adsorption capacity from 1666 to 2000 mg/kg. Modeling adsorption data obtained from both unmodified and NTB-modified Kaolinite clay reveals that the adsorption of Aniline blue dye on unmodified Kaolinite clay is on heterogeneous adsorption sites because it followed strongly the Freundlich isotherm equation model while adsorption data from NTB-modified Kaolinite clay followed strongly the Langmuir isotherm equation model which suggest that Aniline blue dye was adsorb homogeneous adsorption sites on the NTB-modified adsorbent surface. There was an observed increase in the amount of Aniline blue adsorbed as initial dye concentration was increased from 10 to 30 mg/L. It was observed that kinetic data obtained generally gave better robust fit to the second-order kinetic model (SOM). The initial sorption rate was found to increased with increasing initial dye concentration (from 10 to 20 mg/L) for data obtained from 909 to 1111 mg kg(-1)min(-1) for unmodified and 3325-5000 mg kg(-1) min(-1) for NTB-modified adsorbents. Thereafter there was a decrease in initial sorption rate with further increase in dye concentration. The linearity of the plots of the pseudo-second-order model with very high-correlation coefficients indicates that chemisorption is involved in the adsorption process. From the design of a single-batch adsorber it is predicted that the NTB-modified Kaolinite clay adsorbent will require 50% less of the adsorbent to treat certain volumes of wastewater containing 30 mg/L of Aniline blue dye when it is compared with the unmodified adsorbent. This will be cost effective in

  17. Adsorption in cryogenics

    International Nuclear Information System (INIS)

    Ravex, A.

    1989-01-01

    There are two main fields for application of physical adsorption in cryogenics: cryopumping and refrigeration. Cryopumping has known many developments but is now almost industrial. Basic principles, applications and realizations are presented, for instance, in nuclear fusion and particle physics. For refrigeration developments and realizations are rare but present potential space applications [fr

  18. Adsorptive removal of hazardous materials using metal-organic frameworks (MOFs): a review.

    Science.gov (United States)

    Khan, Nazmul Abedin; Hasan, Zubair; Jhung, Sung Hwa

    2013-01-15

    Efficient removal of hazardous materials from the environment has become an important issue from a biological and environmental standpoint. Adsorptive removal of toxic components from fuel, waste-water or air is one of the most attractive approaches for cleaning technologies. Recently, porous metal-organic framework (MOF) materials have been very promising in the adsorption/separation of various liquids and gases due to their unique characteristics. This review summarizes the recent literatures on the adsorptive removal of various hazardous compounds mainly from fuel, water, and air by virgin or modified MOF materials. Possible interactions between the adsorbates and active adsorption sites of the MOFs will be also discussed to understand the adsorption mechanism. Most of the observed results can be explained with the following mechanisms: (1) adsorption onto a coordinatively unsaturated site, (2) adsorption via acid-base interaction, (3) adsorption via π-complex formation, (4) adsorption via hydrogen bonding, (5) adsorption via electrostatic interaction, and (6) adsorption based on the breathing properties of some MOFs and so on. Copyright © 2012 Elsevier B.V. All rights reserved.

  19. Influence of surface charge on lysozyme adsorption to ceria nanoparticles

    International Nuclear Information System (INIS)

    Wang Binghui; Wu Peng; Yokel, Robert A.; Grulke, Eric A.

    2012-01-01

    Understanding mechanisms for forming protein coronas on nanomaterial surfaces is essential to designing drug delivery systems and designing and interpreting the results of nanomaterial toxicity tests. The study reports the adsorption behavior of a positively charged protein, lysozyme, on cerium dioxide (ceria) nanoparticles with three different surface charges. Adsorption isotherms were modeled with the Toth and Sips equations. Isotherm loading levels were compared to monolayer coverage estimate for ‘side-on’ and ‘end-on’ lysozyme orientations as well as random packing (jamming) and maximum packing limits. Evaluation of adsorption site energy distributions (generated using the model coefficients) suggested that the negatively charged ceria surface had a very broad site energy distribution and that its surface heterogeneity controls the adsorption process. By contrast, the adsorption of lysozyme on the positively charged nanoparticles appears to be influenced by lateral effects from adsorbed protein species. The results illustrate the importance of nanoparticle surface chemistry to protein adsorption. The modeling and site energy distribution evaluations may be useful for interpreting the formation of protein coronas on nanoparticles.

  20. Density functional theory investigation of benzenethiol adsorption on Au(111)

    DEFF Research Database (Denmark)

    Nara, Jun; Higai, Shin’ichi; Morikawa, Yoshitada

    2004-01-01

    We have studied the adsorption of benzenethiol molecules on the Au(111) surface by using first principles total energy calculations. A single thiolate molecule is adsorbed at the bridge site slightly shifted toward the fcc-hollow site, and is tilted by 61degrees from the surface normal. As for th...

  1. Modeling the mass-action expression for bidentate adsorption.

    Science.gov (United States)

    Benjamin, Mark M

    2002-02-01

    The number of bidentate binding sites on a pristine surface (i.e., sites comprising two adjacent monodentate sites plus the space between them) can be substantially larger than the maximum number of bidentate molecules that can adsorb to the surface. When bidentate sorption occurs, the number of available bidentate sites decreases in response to direct occupation of some sites, but an even more significant loss results from the fact that several unoccupied sites immediately surrounding each adsorbed molecule can also become unavailable. Recognition of this phenomenon allows development of a model for the adsorption process that matches simulated data from Monte Carlo (MC) modeling extremely well. The model also explains the observation that, on a given surface with a given fractional occupation, the number of available bidentate sites depends on whether the occupied sites are populated by monodentate or bidentate adsorbed species. A model developed more than 60 years ago but not widely recognized by modern adsorption modelers also fits the MC simulations very well. The simulated data are also reasonably approximated by assuming that the number of available bidentate sites on a surface is proportional to the square of the number of available monodentate sites, although the fit is not as good as with the models mentioned above. By contrast, approximating the number of available sites as proportional to the number of monodentate sites to the first power yields predictions that do not match the simulations. The results have implications for modeling of both multidentate adsorption reactions and monovalent-divalent ion exchange.

  2. Molecular level investigation of CH4 and CO2 adsorption in hydrated Ca-Montmorillonite

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Mal Soon; McGrail, Bernard P.; Rousseau, Roger J.; Glezakou, Vassiliki-Alexandra

    2018-01-18

    We have studied the mechanism of intercalation and methane adsorption from a H2O/CH4/CO2 mixture on a prototypical shale component, Ca-montmorillonite. We employed ab initio molecular dynamics simulations at 323 K and 90 bar to obtain molecular level information of adsorption energetics, speciation, and structural and thermodynamic properties. Interaction of CH4 with surface Lewis acidic sites (Ca2+, surface OH) results in large induced dipoles (~1 D) that lead to relatively strong adsorption energies that level off once a full CH4 layer is formed. Intercalated CH4, also exhibits induced dipoles at low hydration levels, when the interaction with Ca2+ cations are less hindered. CO2 displaces CH4 in the coordination sphere of the cations (in the interlayer) or in the surface, thereby driving CH4 extraction. Our simulations indicate that there is a Goldilocks pressure range (~60-100 bar) where scCO2 –facilitated CH4 extraction will be maximized.

  3. Adsorption of Phosphonates onto the Goethite-Water Interface.

    Science.gov (United States)

    Nowack; Stone

    1999-06-01

    The adsorption of one phosphonate, two hydroxyphosphonates, and five aminophosphonates onto the iron (hydr)oxide goethite (alpha-FeOOH) has been studied as a function of pH. At phosphonate concentrations significantly lower than the total number of available surface sites, nearly 100% adsorption is observed below pH 8.0. Adsorption decreases to negligible levels as the pH is increased to 12.0. Under the conditions just described, adsorption of nitrilotris(methylenephosphonic acid) as a function of pH is nearly independent of the ionic strength (from 1 mM to 1 M). At phosphonate concentrations close to the total number of available surface sites, adsorption decreases over a broader range in pH and reflects the number of phosphonate groups. At pH 7.2, the maximum extent of adsorption decreases as the number of phosphonate groups increases from one to five. Adsorption is modeled using a 2-pK constant capacitance model that postulates formation of a 1:1 surface complex involving one surface site and one phosphonate functional group. Denoting the fully deprotonated phosphonate ligand as La-, different protonation levels for adsorbed phosphonate species are represented by a series of equilibrium constants of the form For a phosphonate of charge a-, there are (a - 1) possible surface protonation levels. For a surface protonation level n, log betan,surf values derived from this modeling approach are related to the surface complex charge Z through the following linear relationship: Using this approach, adsorption as a function of phosphonate concentration and pH can be fully accounted for. Copyright 1999 Academic Press.

  4. Adsorption of phosphonates onto the goethite-water interface

    Energy Technology Data Exchange (ETDEWEB)

    Nowack, B.; Stone, A.T. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Geography and Environmental Engineering

    1999-06-01

    The adsorption of one phosphonate, two hydroxyphosphonates, and five aminophosphonates onto the iron (hydr)oxide goethite ({alpha}-FeOOH) has been studied as a function of pH. At phosphonate concentrations significantly lower than the total number of available surface sites, nearly 100% adsorption is observed below pH 8.0. Adsorption decreases to negligible levels as the pH is increased to 12.0. Under the conditions just described, adsorption of nitrilotris(methylenephosphonic acid) as a function of pH is nearly independent of the ionic strength (from 1 nM to 1 M). At phosphonate concentrations close to the total number of available surface sites, adsorption decreases over a broader range in pH and reflects the number of phosphonate groups. At pH 7.2, the maximum extent of adsorption decreases as the number of phosphonate groups increases from one to five. Adsorption is modeled using a 2-pK constant capacitance model that postulates formation of a 1:1 surface complex involving one surface site and one phosphonate functional group. Denoting the fully deprotonated phosphonate ligand as L{sup a{minus}}, different protonation levels for adsorbed phosphonate species are represented by a series of equilibrium constants. For a phosphonate of charge a{minus}, there are (a {minus} 1) possible surface protonation levels. For a surface protonation level n, log {beta}{sub n,surf} values derived from this modeling approach are related to the surface complex charge Z. Using this approach, adsorption as a function of phosphonate concentration and pH can be fully accounted for.

  5. Traps for phosphorus adsorption

    International Nuclear Information System (INIS)

    Montoya, Nawer D; Villegas, Wilson E; Rodriguez, Lino M; Taborda, Nelson; Montes de C, Consuelo

    2001-01-01

    Several AL 2 O 3 supported oxides such as: NiO, CuO, Co 2 O 3 BaO, CeO 2 and ZnO were investigated for phosphorus adsorption. Zno/y-Al 2 O 3 exhibited the highest phosphorus adsorption capacity. However, since it diminishes the activity of to the reaction mixture it should be located upstream of the NoX catalyst, i.e. 0,3% Pd-H-MOR, in order to protect it against p poisoning. The treatment procedure with citric acid was effective for the removal of more than 70% phosphorus from the adsorbent, ZnO/y-Al 2 O 3

  6. Adsorption of Dextrin at Mineral/Water Interface

    Science.gov (United States)

    Raju; Holmgren; Forsling

    1997-09-15

    The adsorption mechanism of dextrin on aqueous minerals such as fluorite, apatite, galena, magnetite, gamma-alumina, and graphite was studied by adsorption experiments, zeta potential measurements, and FT-IR studies. Depending on the nature of the mineral surface, dextrin was found to interact in three different ways viz. by chemisorption, physisorption, or hydrophobic-hydrophobic interaction. The adsorption density of dextrin was found to be pH dependent. Maximum adsorption of dextrin was obtained around the pH at which the mineral surface is highly hydroxylated. The mechanism of dextrin interaction with the surface metal hydroxy sites, ( identical withMeOH), was found to proceed via chemical complexation. A linear relationship was observed between the adsorption density of dextrin and the pH of maximum surface hydroxylation. Zeta potential measurements have indicated the possibility of dextrin adsorption by electrostatic interaction under the conditions where mineral surface and dextrin are oppositely charged. Furthermore dextrin was found to adsorb on hydrophobic minerals such as graphite by hydrophobic-hydrophobic interaction. However, the magnitude of adsorption by electrostatic and hydrophobic interaction was found to be very marginal compared to that of chemical complexation. Copyright 1997 Academic Press. Copyright 1997Academic Press

  7. Cooperation within von Willebrand factors enhances adsorption mechanism.

    Science.gov (United States)

    Heidari, Maziar; Mehrbod, Mehrdad; Ejtehadi, Mohammad Reza; Mofrad, Mohammad R K

    2015-08-06

    von Willebrand factor (VWF) is a naturally collapsed protein that participates in primary haemostasis and coagulation events. The clotting process is triggered by the adsorption and conformational changes of the plasma VWFs localized to the collagen fibres found near the site of injury. We develop coarse-grained models to simulate the adsorption dynamics of VWF flowing near the adhesive collagen fibres at different shear rates and investigate the effect of factors such as interaction and cooperativity of VWFs on the success of adsorption events. The adsorption probability of a flowing VWF confined to the receptor field is enhanced when it encounters an adhered VWF in proximity to the collagen receptors. This enhancement is observed within a wide range of shear rates and is mostly controlled by the attractive van der Waals interactions rather than the hydrodynamic interactions among VWF monomers. The cooperativity between the VWFs acts as an effective mechanism for enhancing VWF adsorption to the collagen fibres. Additionally, this implies that the adsorption of such molecules is nonlinearly dependent on the density of flowing VWFs. These findings are important for studies of primary haemostasis as well as general adsorption dynamics processes in polymer physics. © 2015 The Author(s).

  8. The removal of heavy metals from aqueous solution by adsorption on weathered coal

    Energy Technology Data Exchange (ETDEWEB)

    Meena, A.K.; Gupta, M.D.; Mishra, G.K.; Rajagopal, C.; Nagar, P.N. [Central Research Institute (Ayurveda), Gwalior (India)

    2009-07-01

    The adsorption followed first-order kinetics. The results indicate the potential application of this method for effluent treatment in industries and also provide strong evidence to support the adsorption mechanism proposed. On the basis of experimental results, it can be inferred that the adsorbent weathered coal may be useful in developing an adsorptive technology for the removal of heavy metals. 25 refs., 8 figs., 4 tabs.

  9. Chirality in adsorption on solid surfaces.

    Science.gov (United States)

    Zaera, Francisco

    2017-12-07

    In the present review we survey the main advances made in recent years on the understanding of chemical chirality at solid surfaces. Chirality is an important topic, made particularly relevant by the homochiral nature of the biochemistry of life on Earth, and many chiral chemical reactions involve solid surfaces. Here we start our discussion with a description of surface chirality and of the different ways that chirality can be bestowed on solid surfaces. We then expand on the studies carried out to date to understand the adsorption of chiral compounds at a molecular level. We summarize the work published on the adsorption of pure enantiomers, of enantiomeric mixtures, and of prochiral molecules on chiral and achiral model surfaces, especially on well-defined metal single crystals but also on other flat substrates such as highly ordered pyrolytic graphite. Several phenomena are identified, including surface reconstruction and chiral imprinting upon adsorption of chiral agents, and the enhancement or suppression of enantioselectivity seen in some cases upon adsorption of enantiomixtures of chiral compounds. The possibility of enhancing the enantiopurity of adsorbed layers upon the addition of chiral seeds and the so-called "sergeants and soldiers" phenomenon are presented. Examples are provided where the chiral behavior has been associated with either thermodynamic or kinetic driving forces. Two main approaches to the creation of enantioselective surface sites are discussed, namely, via the formation of supramolecular chiral ensembles made out of small chiral adsorbates, and by adsorption of more complex chiral molecules capable of providing suitable chiral environments for reactants by themselves, via the formation of individual adsorbate:modifier adducts on the surface. Finally, a discussion is offered on the additional effects generated by the presence of the liquid phase often required in practical applications such as enantioselective crystallization, chiral

  10. Adsorption Isotherms of Boron in Soil: the effects of Sodium Adsorption Ratio (SAR, pH and Ionic strength

    Directory of Open Access Journals (Sweden)

    Mojtaba Moqbeli

    2017-03-01

    solution after filtration, from added boron. Results and Discussion: The Langmuir isotherm waswell fitted to the adsorbtiondata based on the R2 and SEE.At different IS and SAR levels, the soil exhibited different adsorption behaviors. The effect of SAR on the boron adsorption was greater at high concentrations.The results showed the increase in sodium adsorption ratio,increased soil pH and Boron adsorption.An increase in sodium adsorption ratio up to 100 resulted in a small increase in Boron adsorption compared to SAR=20. With sodium adsorption ratio of 100, soil pHincreased from 8.3 to 8.7. At about PH=9.5, maximum adsorption occurs because boron dissociation is greater when pka = pH. Increasing ionic strength increased the boron adsorption; the absorption rate wasmuch higher at higher ionic strength.Model-predicted and experimental parameters obtained using the Langmuir equation pointed to the large effect of salt concentration on the boron adsorption which wasan increase of around 10% and 75% in q max as a result of an increase in salt concentration from 0.02 to 0.06 and 0.12 M respectively. We can ignore the effect ofsalt at very low equilibrium concentration; however, it increases gradually with increasing the equilibrium concentration of boron. Conclusions: The results of the present study showed that sodium adsorption ratio was low, in low equilibrium concentration related to low boron concentration, but the equilibrium concentration of boron increased with increasing the sodium adsorption ratio.In sodium adsorptionratio of 100, increasing pH increased the adsorption of boron. Boron adsorption was increased with increasing ionic strength; the adsorption rate was muchhigher than the rate of increase in ionic strength.Increasing the ionic strength suppresses the DDL on planar surface and therefore more negative borate ions are able to move close enough to interact with the adsorption sites located on the edge surfaces. Assuming that this phenomenon affects the

  11. AIR SEPARATION BY PRESSURE SWING ADSORPTION USING SUPERIOR ADSORBENTS

    Energy Technology Data Exchange (ETDEWEB)

    Ralph T. Yang

    2001-08-31

    Li-X zeolite (Si/Al = 1.0) is currently the best sorbent for use in the separation of air by adsorption processes. In particular, pressure swing adsorption (PSA) using zeolite sorbents is being increasingly used for air separation. Silver is also known to strongly affect the adsorptive properties of zeolites; and it is known that thermal vacuum dehydration of silver zeolites leads to the formation of silver clusters within the zeolite. In this work we have synthesized type X zeolites containing Ag and also varying mixtures of Li and Ag. In this project, we developed the Ag-containing zeolite as the best sorbent for air separation. We have also studied Co-ligand compounds as oxygen-selective sorbents. Syntheses, structural characterization and adsorption properties have been performed on all sorbents. The results are described in detail in 5 chapters.

  12. Adsorption edge study about cadmium, copper, nickel and zinc adsorption by variable charge soils

    Science.gov (United States)

    Casagrande, J. C.; Mouta, E. R.; Soares, M. R.

    2009-04-01

    The improper discharge of industrial and urban residues and the inadvertent use of fertilizers and pesticides can result in soil and water pollution and improve the potential of trace metals to enter in the human food chain. Adsorption reactions occur at the solid/liquid interface and are the most important mechanisms for controlling the activity of metal ions in soil solution. In a complex system with amphoteric behavior, the comprehension of the mobility, availability and fate of pollutants in the soil system is crucial for the prediction of the environmental consequences and for development of prevention/remediation strategies. A comparative study of cadmium (Cd), copper (Cu), nickel (Ni) and zinc (Zn) adsorption by highly weathered soils was carried out. Surface (0-0.2m) and subsoil (B horizon) samples were taken from a Rhodic Kandiudalf (RH), an Anionic "Xanthic" Acrudox (XA) and an Anionic "Rhodic" Acrudox (RA), located in brazilian humid tropical area. As the pH and the ionic strength are important environmental factors influencing the solution chemistry of heavy metals in variable charge systems, adsorption envelopes, in a batch adsorption experiment, were elaborated by reacting, for 24 h, soil samples with individual 0.01, 0.1 and 1.0 mol L-1 Ca(NO3)2 aqueous solutions containing nitrate salts of the adsorptive heavy metal (Cd, Cu, Ni and Zn) at the initial concentration of 5 mg L-1, with an increasing pH value from 3.0 to 8.0. pH50-100%, the difference between the pH of 100 and 50 percent metal adsorption was determined. A sharp increase of adsorption density (adsorption edge) was observed within a very narrow pH range, usually less than two pH units. Commonly, the relative affinity of a soil for a metal cation increases with the tendency of the cation to form inner-sphere surface complexes. This may be caused by differences in extent of hydrolysis of Cu ions and in affinity of adsorption sites for Cu. In general, subsurface samples showed low pH50

  13. Testing strong interaction theories

    International Nuclear Information System (INIS)

    Ellis, J.

    1979-01-01

    The author discusses possible tests of the current theories of the strong interaction, in particular, quantum chromodynamics. High energy e + e - interactions should provide an excellent means of studying the strong force. (W.D.L.)

  14. Study of adsorption of Neon on open Carbon nanohorns aggregates

    Science.gov (United States)

    Ziegler, Carl Andrew

    Adsorption isotherms can be used to determine surface area of a substrate and the heat released when adsorption occurs. Our measurements are done determining the equilibrium pressures corresponding to a given amount of gas adsorbed on a substrate at constant temperature. The adsorption studies were done on aggregates of open dahlia-like carbon nanohorns. The nanohorns were oxidized for 9 hours at 550 °C to open them up and render their interior space accessible for adsorption. Volumetric adsorption measurements of Ne were performed at twelve different temperatures between 19 K and 48 K. The isotherms showed two substeps. The first substep corresponds to adsorption on the high energy binding sites in the interior of the nanohorns, near the tip. The second substep corresponds to low energy binding sites both on the outside of the nanotubes and inside the nanotube away from the tip. The isosteric heat measurements obtained from the isotherm data also shows these two distinct substeps. The effective surface area of the open nanotubes was determined from the isotherms using the point-B method. The isosteric heat and surface area data for neon on open nanohorns were compared to two similar experiments of neon adsorbed on aggregates of closed nanohorns.

  15. Atom and Amine Adsorption on Flat and Stepped Gold Surfaces & Structure, Stability and Spin Ordering in Manganese Sulfide Clusters

    Science.gov (United States)

    Lewoczko, April D.

    In part I, we investigate gold catalysis in the chemistry of organonitrogen compounds. We examine the adsorption of oxygen, nitrogen and sulfur atoms on the gold (111), (100) and (211) surfaces using density functional theory (DFT). Sulfur atoms bind most strongly, followed by oxygen and nitrogen atoms with stronger adsorption for greater coordination to the surface. We see a trend of stronger adsorption to undercoordinated gold, but find it is non-universal with the adsorption strength trend: (111) > (211) > (100). We consider the diffusion of oxygen, nitrogen and sulfur adatoms and find facile long-range diffusion of oxygen atoms on the (100) surface. Lastly, we compare the adsorption of methylamine on gold to that of a selection of alkylamines, methanol and methanethiol. In each case, the ontop site is preferred with stronger adsorption at low coordinated gold. At oxygen atom coverages of 0.125 -- 0.25 ML on Au (111), we find cooperative adsorption of methylamine and oxygen atoms. Energetic costs for adsorbate tilt from the surface normal and rotation about the gold-nitrogen bond are calculated. While methylamine rotation is barrierless on the (111) and (211) surfaces, it has a low energetic barrier for the 0.125 ML and 0.25 ML O atom pre-covered Au (111) surfaces. In part II, we interpret the experimental mass spectrum of small gas phase manganese sulfide clusters using DFT and elucidate the role of ionicity and spin ordering in sizes with special stability, i.e. magic clusters. We first consider nine low lying minima (MnS)6 structures and reveal antiferromagnetic (AFM) spin ordering with a ˜0.1 eV/pair AFM energy benefit and a ˜0.1 A shrinkage of average Mn-Mn distances over clusters with ferromagnetic (FM) spin ordering. We calculate energetic barriers for interconversion between the two lowest lying (MnS)6 isomers and predict an elevated cluster melting temperature due to increased configurational entropy in a pre-melted state. Second, we demonstrate the

  16. Adsorption of anionic surfactants from aqueous solution by high content of primary amino crosslinked chitosan microspheres.

    Science.gov (United States)

    Zhang, Caihong; Wen, Haifeng; Huang, Yingying; Shi, Wenjian

    2017-04-01

    High content of primary amino crosslinked chitosan microspheres (ACCMs) were synthesized and characterized with IR, XRD and SEM technologies. Subsequently, ACCMs were adopted to adsorb three common anionic surfactants from aqueous solution: sodium dodecyl benzene sulfonate (SDBS), sodium lauryl sulfate (SLS), and sodium dodecyl sulfonate (SDS). The adsorption performances were evaluated based on different variables such as the pH, contact time, temperature and initial concentration of the anionic surfactants. Moreover, the adsorption were investigated with kinetic models, equilibrium isotherms and thermodynamic models. The experimental results indicated that the adsorption processes were fitted very well with a pseudo-second-order model. The adsorption isotherms could be better described by Langmuir model rather than Freundlich model. The adsorption of SDBS was a spontaneous, exothermic process. While the adsorption of SLS and SDS were spontaneous, endothermic. The adsorption processes were complex physical-chemistry adsorption models, which are dominated by physisorption. Furthermore, this study found that the material had strong absorption abilities for anionic surfactants, the saturation adsorption capacity of ACCMs were 1220mg/g for SDBS, 888mg/g for SLS, and 825mg/g for SDS at pH 3.0 and 298K, respectively. The adsorption capacity was reduced only 5.7% after 8 cycles of the adsorption-desorption processes. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Study of adsorption properties on lithium doped activated carbon materials

    International Nuclear Information System (INIS)

    Los, S.; Daclaux, L.; Letellier, M.; Azais, P.

    2005-01-01

    A volumetric method was applied to study an adsorption coefficient of hydrogen molecules in a gas phase on super activated carbon surface. The investigations were focused on getting the best possible materials for the energy storage. Several treatments on raw samples were used to improve adsorption properties. The biggest capacities were obtain after high temperature treatment at reduced atmosphere. The adsorption coefficient at 77 K and 2 MPa amounts to 3.158 wt.%. The charge transfer between lithium and carbon surface groups via the doping reaction enhanced the energy of adsorption. It was also found that is a gradual decrease in the adsorbed amount of H 2 molecules due to occupation active sites by lithium ions. (author)

  18. Adsorption of emerging contaminant metformin using graphene oxide.

    Science.gov (United States)

    Zhu, Shuai; Liu, Yun-Guo; Liu, Shao-Bo; Zeng, Guang-Ming; Jiang, Lu-Hua; Tan, Xiao-Fei; Zhou, Lu; Zeng, Wei; Li, Ting-Ting; Yang, Chun-Ping

    2017-07-01

    The occurrence of emerging contaminants in our water resources poses potential threats to the livings. Due to the poor treatment in wastewater management, treatment technologies are needed to effectively remove these products for living organism safety. In this study, Graphene oxide (GO) was tested for the first time for its capacity to remove a kind of emerging wastewater contaminants, metformin. The research was conducted by using a series of systematic adsorption and kinetic experiments. The results indicated that GO could rapidly and efficiently reduce the concentration of metformin, which could provide a solution in handling this problem. The uptake of metformin on the graphene oxide was strongly dependent on temperature, pH, ionic strength, and background electrolyte. The adsorption kinetic experiments revealed that almost 80% removal of metformin was achieved within 20 min for all the doses studied, corresponding to the relatively high k 1 (0.232 min -1 ) and k 2 (0.007 g mg -1  min -1 ) values in the kinetic models. It indicated that the highest adsorption capacity in the investigated range (q m ) of GO for metformin was at pH 6.0 and 288 K. Thermodynamic study indicated that the adsorption was a spontaneous (ΔG 0  adsorption of metformin increased when the pH values changed from 4.0 to 6.0, and decreased adsorption were observed at pH 6.0-11.0. GO still exhibited excellent adsorption capacity after several desorption/adsorption cycles. Besides, both so-called π-π interactions and hydrogen bonds might be mainly responsible for the adsorption of metformin onto GO. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Cd(II) adsorption on various adsorbents obtained from charred biomaterials.

    Science.gov (United States)

    Li, Zhenze; Katsumi, Takeshi; Imaizumi, Shigeyoshi; Tang, Xiaowu; Inui, Toru

    2010-11-15

    Cadmium could cause severe toxicant impact to living beings and is especially mobile in the environment. Biomass is abundant and effective to adsorb heavy metals, but is easy to be decomposed biologically which affects the reliability of long-run application. Several biomasses were charred with and without additives at temperatures less than 200°C in this study. The prepared adsorbents were further testified to remove Cd(II) from aqueous solution. Equilibrium and kinetic studies were performed in batch conditions. The effect of several experimental parameters on the cadmium adsorption kinetics namely: contact time, initial cadmium concentration, sorbent dose, initial pH of solution and ionic strength was evaluated. Kinetic study confirmed (1) the rapid adsorption of Cd(II) on GC within 10 min and (2) the following gradual intraparticle diffusion inwards the sorbent at neutral pH and outwards at strong acidic solution. The grass char (GC) was selected for further test according to its high adsorption capacity (115.8 mg g(-1)) and affinity (Langmuir type isotherm). The Cd(II) removal efficiency was increased with increasing solution pH while the highest achieved at sorbent dosage 10.0 g L(-1). The ionic strength affects the sorption of Cd(II) on GC to a limited extent whereas calcium resulted in larger competition to the sorption sites than potassium. Spectroscopic investigation revealed the adsorption mechanisms between Cd(II) and surface functional groups involving amine, carboxyl and iron oxide. The long-term stability of the pyrolyzed grass char and the potential application in engineering practices were discussed. Copyright © 2010 Elsevier B.V. All rights reserved.

  20. Effect of CO and H adsorption on the compositional structure of binary nanoalloys via DFT modeling

    Science.gov (United States)

    West, Paul S.; Johnston, Roy L.; Barcaro, Giovanni; Fortunelli, Alessandro

    2013-08-01

    A theoretical approach to investigate the influence of CO and H adsorption on the compositional structure or chemical ordering of binary metal nanoclusters is applied to selected representative pairs: AuPd, PdPt, CuPt and PdRh. The truncated octahedral (TO) 38-atom cluster is chosen as a model of small fcc nanoclusters because its high-symmetry allows a simpler analysis and a reduced computational effort. A number of CO and H ligands (ranging from 1 to 8) are adsorbed on atop sites at the centre of (111) facets of the cluster, and the corresponding energetics are analyzed in detail. A strong tendency to segregation inversion from AuPd shell/core to core/shell is found upon CO adsorption, qualitatively very similar even though more pronounced than that found for the PdRh pair (where Pd plays the role of Au and Rh that of Pd). This effect is still present, but quantitatively modest, in PdPt. The value of the CO binding energy decreases in the sequence: Rh > Pt > Pd > Au, and is scarcely affected by the presence of neighbouring hetero-species (minor electronic effect). A clear electronic effect is instead found in the CuPt case, in which the strengthening of Pt-CO bonds when Cu neighbours surround the interacting Pt atom brings Cu from the centres to the edges of (111) facets in Pt-rich clusters upon CO adsorption. H adsorption brings about qualitatively similar effects, although to a much smaller degree, so that a definite segregation inversion is only predicted for the AuPd pair. The predicted trends are found to be in good agreement with available experimental results.

  1. Cd(II) adsorption on various adsorbents obtained from charred biomaterials

    International Nuclear Information System (INIS)

    Li Zhenze; Katsumi, Takeshi; Imaizumi, Shigeyoshi; Tang Xiaowu; Inui, Toru

    2010-01-01

    Cadmium could cause severe toxicant impact to living beings and is especially mobile in the environment. Biomass is abundant and effective to adsorb heavy metals, but is easy to be decomposed biologically which affects the reliability of long-run application. Several biomasses were charred with and without additives at temperatures less than 200 deg. C in this study. The prepared adsorbents were further testified to remove Cd(II) from aqueous solution. Equilibrium and kinetic studies were performed in batch conditions. The effect of several experimental parameters on the cadmium adsorption kinetics namely: contact time, initial cadmium concentration, sorbent dose, initial pH of solution and ionic strength was evaluated. Kinetic study confirmed (1) the rapid adsorption of Cd(II) on GC within 10 min and (2) the following gradual intraparticle diffusion inwards the sorbent at neutral pH and outwards at strong acidic solution. The grass char (GC) was selected for further test according to its high adsorption capacity (115.8 mg g -1 ) and affinity (Langmuir type isotherm). The Cd(II) removal efficiency was increased with increasing solution pH while the highest achieved at sorbent dosage 10.0 g L -1 . The ionic strength affects the sorption of Cd(II) on GC to a limited extent whereas calcium resulted in larger competition to the sorption sites than potassium. Spectroscopic investigation revealed the adsorption mechanisms between Cd(II) and surface functional groups involving amine, carboxyl and iron oxide. The long-term stability of the pyrolyzed grass char and the potential application in engineering practices were discussed.

  2. [Adsorption Characteristics of Norfloxacin by Biochars Derived from Reed Straw and Municipal Sludge].

    Science.gov (United States)

    Zhang, Han-yu; Wang, Zhao-wei; Gao, Jun-hong; Zhu, Jun-min; Xie, Chao-ran; Xie, Xiao-yun

    2016-02-15

    Two types of biochars were prepared by pyrolyzing reed straw and municipal sludge at the temperature of 500 degrees C. The structure and properties of biochars were characterized by BET, scanning electron microscope (SEM), energy dispersive spectroscopy (EDS) and fourier transform infrared spectroscopy ( FTIR ). The effects of pH value, adsorption time, temperature and initial concentration of norfloxacin (NOR) on the adsorption behaviors were determined by single factor experiments, which were used to preliminarily discuss adsorption mechanism. The results showed that the adsorption of NOR onto biochars derived from reed straw and municipal sludge could reach 70% and 60% of the total adsorption within 12 h, respectively; the maximum adsorption capacities of the two biochars were 2.13 mg x g(-1) (biochar derived from reed straw) and 2.09 mg x g(-1) (biochar derived from municipal sludge). The quantities of both absorptions increased with the decreasing solution pH. The two adsorption kinetics of NOR onto biochars followed the pseudo second order kinetic equations, and adsorption isotherms fitted well with the Langmuir equations. Adsorption thermodynamics parameters such as Gibbs free energy (AG), enthalpy (AH) and entropy (AS) indicated that the two adsorptions were endothermic reactions. Infrared spectroscopy analysis indicated that oxygen-containing functional groups on biochars provided NOR molecules with adsorptive sites, which facilitated the formation of hydrogen bonds between NOR and the biochars.

  3. Adsorption of ofloxacin and norfloxacin on carbon nanotubes: hydrophobicity- and structure-controlled process.

    Science.gov (United States)

    Peng, Hongbo; Pan, Bo; Wu, Min; Liu, Ying; Zhang, Di; Xing, Baoshan

    2012-09-30

    Adsorption of antibiotics on solid particles is a key process controlling their fate in the subsurface. This study compared the adsorption of ofloxacin and norfloxacin (NOR) on carbon nanotubes (CNTs) to evaluate the role of structural and hydrophobic properties in regulating their adsorption. A significant relationship was observed between single-point adsorption coefficients (K(d)) and specific surface area (highly hydrophobic), but not between K(d)s and oxygen content. This result suggested that site-specific adsorption was not important but hydrophobic effect may have an important contribution to OFL and NOR adsorption on CNTs. However, normalizing the adsorption coefficients by OFL and NOR solubilities enlarged their adsorption difference indicating that hydrophobicity was not the only factor controlling the difference between OFL and NOR adsorption on CNTs. Their chemical structures show that both chemicals could interact with CNTs through an electron-donor-acceptor mechanism. This mechanism was correlated with the different adsorption of OFL and NOR on functionalized CNTs (namely hydroxylized, carboxylized, and graphitized CNTs). This study revealed that OFL and NOR adsorption was controlled by their both structural- and hydrophobic-properties. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Analysis of O(2) adsorption on binary-alloy clusters of gold: energetics and correlations.

    Science.gov (United States)

    Joshi, Ajay M; Delgass, W Nicholas; Thomson, Kendall T

    2006-11-23

    We report a B3LYP density-functional theory (DFT) analysis of O(2) adsorption on 27 Au(n)M(m) (m, n = 0-3 and m + n = 2 or 3; M = Cu, Ag, Pd, Pt, and Na) clusters. The LANL2DZ pseudopotential and corresponding double-zeta basis set was used for heavy atoms, while a 6-311+G(3df) basis set was used for Na and O. We employed basis-set superposition error (BSSE) corrections in the electronic adsorption energies at 0 K (deltaE(ads)) and also calculated adsorption thermodynamics at standard conditions (298.15 K and 1 atm), i.e., internal energy of adsorption (deltaU(ads)) and Gibbs free energy of adsorption (deltaG(ads)). Natural Bond Orbital (NBO) analysis showed that all the clusters donated electron density to adsorbed O(2) and we successfully predicted intuitive linear correlations between the NBO charge on adsorbed O(2), O-O bond length, and O-O stretching frequency. Although there was no clear trend in the O(2) binding energy (BE = -deltaE(ads)) on pure and alloy dimers, we found the following interesting trend for trimers: BE (MAu(2)) clusters. The clusters having strongly electropositive Na atoms (e.g., Na(3) and Na(2)Au) donated almost one full electron to adsorbed O(2), and the BE is maximum on these clusters. Although O(2) dissociation is likely in such cases, we have restricted this study to trends in the adsorption of molecular O(2) only. We also found an approximate linear correlation between the charge transfer and BE versus energy difference between the bare-cluster HOMO and O(2) LUMOs, which we speculate to be a fundamental descriptor of the reactivity of small clusters toward O(2). Part of the scatter in these correlations is attributed to the differences in the O(2) binding orientations on different clusters (geometric effect). Relatively higher bare-cluster HOMO energy eases the charge transfer to adsorbed O(2) and enhances the reactivity toward O(2). The Frontier Orbital Picture (FOP) is not always useful in predicting the most favorable O(2) binding

  5. Adsorption of croconate dyes on TiO2 anatase (101) surface: A ...

    Indian Academy of Sciences (India)

    Abstract. The adsorption of model croconate dyes on the stoichiometric TiO2 anatase (101) surface has been studied by means of periodic density functional calculations to understand the adsorption of the diketo. (-COCO-) groups. Past experimental and theoretical results have shown the strong binding ability of the acid.

  6. Adsorption and collective paramagnetism

    CERN Document Server

    Selwood, Pierce W

    1962-01-01

    Adsorption and Collective Paramagnetism describes a novel method for studying chemisorption. The method is based on the change in the number of unpaired electrons in the adsorbent as chemisorption occurs. The method is applicable to almost all adsorbates, but it is restricted to ferromagnetic adsorbents such as nickel, which may be obtained in the form of very small particles, that is to say, to ferromagnetic adsorbents with a high specific surface. While almost all the data used illustratively have been published elsewhere this is the first complete review of the subject. The book is addresse

  7. Adsorption of diclofenac and nimesulide on activated carbon: Statistical physics modeling and effect of adsorbate size

    Science.gov (United States)

    Sellaoui, Lotfi; Mechi, Nesrine; Lima, Éder Cláudio; Dotto, Guilherme Luiz; Ben Lamine, Abdelmottaleb

    2017-10-01

    Based on statistical physics elements, the equilibrium adsorption of diclofenac (DFC) and nimesulide (NM) on activated carbon was analyzed by a multilayer model with saturation. The paper aimed to describe experimentally and theoretically the adsorption process and study the effect of adsorbate size using the model parameters. From numerical simulation, the number of molecules per site showed that the adsorbate molecules (DFC and NM) were mostly anchored in both sides of the pore walls. The receptor sites density increase suggested that additional sites appeared during the process, to participate in DFC and NM adsorption. The description of the adsorption energy behavior indicated that the process was physisorption. Finally, by a model parameters correlation, the size effect of the adsorbate was deduced indicating that the molecule dimension has a negligible effect on the DFC and NM adsorption.

  8. Parameterization and evaluation of sulfate adsorption in a dynamic soil chemistry model

    International Nuclear Information System (INIS)

    Martinson, Liisa; Alveteg, Mattias; Warfvinge, Per

    2003-01-01

    Including sulfate adsorption improves the dynamic behavior of the SAFE model. - Sulfate adsorption was implemented in the dynamic, multi-layer soil chemistry model SAFE. The process is modeled by an isotherm in which sulfate adsorption is considered to be fully reversible and dependent on sulfate concentration as well as pH in soil solution. The isotherm was parameterized by a site-specific series of simple batch experiments at different pH (3.8-5.0) and sulfate concentration (10-260 μmol l -1 ) levels. Application of the model to the Lake Gaardsjoen roof covered site shows that including sulfate adsorption improves the dynamic behavior of the model and sulfate adsorption and desorption delay acidification and recovery of the soil. The modeled adsorbed pool of sulfate at the site reached a maximum level of 700 mmol/m 2 in the late 1980s, well in line with experimental data

  9. Probing Gas Adsorption in Zeolites by Variable-Temperature IR Spectroscopy: An Overview of Current Research.

    Science.gov (United States)

    Garrone, Edoardo; Delgado, Montserrat R; Bonelli, Barbara; Arean, Carlos O

    2017-09-15

    The current state of the art in the application of variable-temperature IR (VTIR) spectroscopy to the study of (i) adsorption sites in zeolites, including dual cation sites; (ii) the structure of adsorption complexes and (iii) gas-solid interaction energy is reviewed. The main focus is placed on the potential use of zeolites for gas separation, purification and transport, but possible extension to the field of heterogeneous catalysis is also envisaged. A critical comparison with classical IR spectroscopy and adsorption calorimetry shows that the main merits of VTIR spectroscopy are (i) its ability to provide simultaneously the spectroscopic signature of the adsorption complex and the standard enthalpy change involved in the adsorption process; and (ii) the enhanced potential of VTIR to be site specific in favorable cases.

  10. Probing the selectivity of a nanostructured surface by xenon adsorption.

    Science.gov (United States)

    Widmer, Roland; Passerone, Daniele; Mattle, Thomas; Sachdev, Hermann; Gröning, Oliver

    2010-04-01

    Surface-supported molecular self-assembly with the goal to produce highly ordered, functional supramolecular nanostructures are often realized using nanopatterned surfaces, which exhibit long range - ideally periodic - modulations of the molecule adsorption properties. To elucidate the physical origins of the site-specific adsorption properties of such a nanopatterned substrate, we investigated the temperature-dependent microscopic structure and the dynamics of adsorbed Xe at different temperatures on single-sheet h-BN on a Rh(111) nanomesh. In combination with molecular dynamics simulations we show that the site-specific adsorption arises from two different interactions of similar magnitude with respect to their lateral variations. The first can be attributed to a van der Waals type interaction, whereas the second originates from lateral variation of the electrostatic surface potential and is of polarization type. Both types lead to an adsorption energy minimum at the rim of the nanomesh pore and are therefore responsible for stabilizing dynamic and static Xe rings in these pores. The insight into this interplay of interactions should pave the way to gain a more general knowledge on such site-specific adsorption processes.

  11. Metal adsorption on monolayer blue phosphorene: A first principles study

    Science.gov (United States)

    Khan, Imran; Son, Jicheol; Hong, Jisang

    2018-01-01

    We investigated the electronic structure, adsorption energies, magnetic properties, dipole moment and work function of metal adatoms (Mg, Cr, Mo, Pd, Pt, and Au) adsorption on a blue phosphorene monolayer. For Mg, Pt and Au metals, the most stable state was found in hollow site while for Cr, Mo and Pd metals we found an adsorption in valley site. We suggest that the Pd and Pt atoms prefer 2D growth mode while the Mg, Cr, Mo and Au atoms prefer 3D island growth mode on monolayer phosphorene. The electronic band structures and magnetic properties were dependent on the doping site and dopant materials. For instance, the semiconducting features were preserved in Mg, Pd, Pt, and Au doped systems. However, the Cr and Mo doped systems displayed half-metallic band structures. The total magnetic moment of 4.05, 2.0 and 0.77 μB /impurity atom were obtained in Cr, Mo and Au doped systems whereas the Mg, Pd and Pt doped systems remained nonmagnetic. We also investigated the magnetic interaction between two transition metal impurities. We observed ferromagnetic coupling between two transition metal impurities in Cr and Mo doped systems while the Au doped system displayed almost degenerated magnetic state. For Mg, Cr, and Mo adsorptions, we found relatively large values of dipole moments compared to those in the Pd, Pt and Au adsorptions. This resulted in a significant suppression of the work function in Mg, Cr and Mo adsorptions. Overall, adsorption can tune the physical and magnetic properties of phosphorene monolayer.

  12. Study on Shale Adsorption Equation Based on Monolayer Adsorption, Multilayer Adsorption, and Capillary Condensation

    OpenAIRE

    Chen, Qing; Tian, Yuanyuan; Li, Peng; Yan, Changhui; Pang, Yu; Zheng, Li; Deng, Hucheng; Zhou, Wen; Meng, Xianghao

    2017-01-01

    Shale gas is an effective gas resource all over the world. The evaluation of pore structure plays a critical role in exploring shale gas efficiently. Nitrogen adsorption experiment is one of the significant approaches to analyze pore size structure of shale. Shale is extremely heterogeneous due to component diversity and structure complexity. Therefore, adsorption isotherms for homogeneous adsorbents and empirical isotherms may not apply to shale. The shape of adsorption-desorption curve indi...

  13. Effect of pH to adsorption behavior of Pu on bentonite in aqueous environment

    International Nuclear Information System (INIS)

    Wang Xiaoqiang; Tuo Xianguo; Li Pingchuan; Leng Yangchun; Su Jilong; Yueping

    2013-01-01

    The effects of pH to the adsorption behavior of Pu in GMZ-bentonite, Lingshou Ca-bentonite, Na-bentonite and bleaching earth were tested by static adsorption experiments in aqueous environment. The results show that the adsorption equilibrium time of Pu is four days in GMZ-bentonite and 5-6 days in bleaching earth, Ca-bentonite and Na-bentonite. In aqueous environment, the adsorption capacity of bentonite to Pu increases with pH in water phase, and it is weak in acidic aqueous environment and strong in alkaline aqueous environment extremely. (authors)

  14. Adsorptive desulfurization with CPO-27/MOF-74: an experimental and computational investigation.

    Science.gov (United States)

    Van de Voorde, Ben; Hezinová, Markéta; Lannoeye, Jeroen; Vandekerkhove, Annelies; Marszalek, Bartosz; Gil, Barbara; Beurroies, Isabelle; Nachtigall, Petr; De Vos, Dirk

    2015-04-28

    By combining experimental adsorption isotherms, microcalorimetric data, infrared spectroscopy and quantum chemical calculations the adsorption behaviour of the CPO-27/MOF-74 series (Ni, Co, Mg, Cu, and Zn) in the desulfurization of fuels is evaluated. The results show a clear influence of the metal ion on the adsorption capacity and affinity for S-heterocyclic compounds, with CPO-27(Ni) being the best performing material both in terms of capacity and affinity. The microcalorimetric data and infrared spectroscopy confirm the high affinity of CPO-27(Ni) for thiophene and similar compounds, while the computational data reveal that the origin of this outstanding adsorption performance is the strong sulfur-metal interaction.

  15. Elementary steps of the catalytic NO(x) reduction with NH3: cluster studies on reactant adsorption at vanadium oxide substrate.

    Science.gov (United States)

    Gruber, M; Hermann, K

    2013-03-07

    Extended cluster models together with density-functional theory are used to evaluate geometric, energetic, and electronic properties of different adsorbate species that can occur at a vanadium oxide surface where the selective catalytic reduction (SCR) of NO in the presence of ammonia proceeds. Here, we focus on atomic hydrogen, nitrogen, and oxygen, as well as molecular NO and NHx, x = 1, 4, adsorption at a model V2O5(010) surface. Binding sites, oxygen and vanadium, at both the perfect and reduced surface are considered where reduction is modeled by (sub-) surface oxygen vacancies. The reactants are found to bind overall more strongly at oxygen vacancy sites of the reduced surface where they stabilize in positions formerly occupied by the oxygen (substitutional adsorption) compared with weaker binding at the perfect surface. In particular, ammonia, which interacts only weakly with vanadium at the perfect surface, binds quite strongly near surface oxygen vacancies. In contrast, surface binding of the NH4 adsorbate species differs only little between the perfect and the reduced surface which is explained by the dominantly electrostatic nature of the adsorbate interaction. The theoretical results are consistent with experimental findings and confirm the importance of surface reduction for the reactant adsorption forming elementary steps of the SCR process.

  16. Oxygen adsorption on Pt(110)-(1x2): new high-coverage structures

    DEFF Research Database (Denmark)

    Helveg, Stig; Lorensen, Henrik Qvist; Horch, Sebastian

    1999-01-01

    From an interplay between scanning tunneling microscopy (STM) experiments and density functional theory (DFT) calculations, a comprehensive picture is obtained for oxygen adsorption on the Pt(110)-(1 x 2) surface, from single isolated oxygen atoms chemisorbed in FCC sites along the platinum ridges...... adsorption and platinum lattice distortions. (C) 1999 Elsevier Science B.V. All rights reserved....

  17. Characteristics of Alcian-blue Dye Adsorption of Natural Biofilm Matrix

    Science.gov (United States)

    Kurniawan, A.; Yamamoto, T.; Sukandar; Guntur

    2018-01-01

    In this study, natural biofilm matrices formed on stones have been used for the adsorption of Alcian blue dye. Alcian blue is a member of polyvalent basic dyes that largely used from laboratory until industrial dying purposes. The adsorption of the dye onto the biofilm matrix has been carried out at different experimental conditions such as adsorption isotherm and kinetic of adsorption. The electric charge properties of biofilm matrix and its changes related to the adsorption of Alcian blue have been also investigated. Moreover, the results of Alcian blue adsorption to the biofilm were compared to those onto the acidic and neutral resin. The kinetics of adsorption result showed that the adsorption of the Alcian blue dye reached to a maximum adsorption amount within 60 minutes. The adsorption amount of Alcian blue to biofilm increased monotonously, and the maximum adsorption amount was greater compared to the resins. On the contrary, Alcian blue did not attach to the neutral resin having no electric charge. It seems that Alcian blue attached to the acidic resins due to electrostatic attractive force, and the same seems to be the case for adsorption of Alcian blue to biofilm. The adsorption of Alcian blue to the biofilm and acidic resins fitted to Langmuir type indicates that the binding of Alcian blue to the biofilm and acidic resins occurred in a monolayer like form. The maximum adsorption amount of Alcian blue on the biofilm (0.24 mmol/dry-g) was greater than those of acidic resin (0.025 mmol/dry-g). This indicates that the biofilm has many more sites for Alcian blue attachment than acidic resins. According to the result of this study, the biofilm matrix can be a good adsorbent for dye such as Alcian blue or other dyes that causing hazards in nature.

  18. Nitrogen adsorption on Fe(111), (100), and (110) surfaces

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Ganduglia-Pirovano, Veronica; Hansen, Lars Bruno

    1999-01-01

    Adsorption energies and structures for N atoms on three low-index surfaces of Fe have been calculated using density functional theory (DFT) and the generalized gradient approximation (GGA). At low N coverage the adsorption energy on Fe(100) is found to be similar to 0.7 eV higher than on the (111......) and (110) surfaces - particularly the c(2 x 2)-N/Fe(100) structure with the N atoms in four-fold sites is very stable. We attribute the differences in adsorption energy to the lack of four-fold sites on the (111) and (110) surfaces, We suggest that at higher N coverages, islands with a structure similar...

  19. Liquid-Phase Adsorption Fundamentals.

    Science.gov (United States)

    Cooney, David O.

    1987-01-01

    Describes an experiment developed and used in the unit operations laboratory course at the University of Wyoming. Involves the liquid-phase adsorption of an organic compound from aqueous solution on activated carbon, and is relevant to adsorption processes in general. (TW)

  20. Plant residues: short term effect on sulphate, borate, zinc and copper adsorption by an acid oxisol

    Directory of Open Access Journals (Sweden)

    Dias Ana Cristi Basile

    2003-01-01

    Full Text Available Laboratory experiments were carried out to examine the effects of plant residues on Cu, Zn, B and S adsorption by an acidic oxisol. The plant residues were: black oats (Avena strigosa, oil seed radish(Raphanus sativus, velvet beans (Stizolobium cinereum, and pigeon pea (Cajanus cajan collected at flowering stage. Plant residues increased Cu and Zn adsorptions and decreased B and S adsorptions. The results indicated that for short term effect plant residues decreased the availabilities of Cu and Zn through metal organic complex reactions and increased availabilities of S and B through competition with organic anions by the adsorption sites on soil.

  1. Adsorption of gas molecules on graphene-like InN monolayer: A first-principle study

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Xiang; Yang, Qun [Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin (China); Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing (China); Meng, Ruishen [Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin (China); Tan, Chunjian [Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing (China); Liang, Qiuhua [Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin (China); Jiang, Junke [Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin (China); Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing (China); Ye, Huaiyu [Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing (China); Chen, Xianping, E-mail: xianpingchen@cqu.edu.cn [Faculty of Mechanical and Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin (China); Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and College of Optoelectronic Engineering, Chongqing University, 400044 Chongqing (China)

    2017-05-15

    Highlights: • A comprehensive adsorption mechanism of InN monolayer is theoretical studied to distinguish the physic/chemi-sorption. • Different adsorption sites for different gases are systematically discussed. • The influence (enhanced or weakened) of external electric field to InN-gas system is well investigated. • The influences of gas adsorption to the optical properties (work function and light adsorption ability) of InN monolayer are also researched. - Abstract: Using first-principles calculation within density functional theory (DFT), we study the gas (CO, NH{sub 3}, H{sub 2}S, NO{sub 2}, NO, SO{sub 2}) adsorption properties on the surface of single-layer indium nitride (InN). Four different adsorption sites (Bridge, In, N, Hollow) are chosen to explore the most sensitive adsorption site. On the basis of the adsorption energy, band gap and charge transfer, we find that the most energetic favourable site is changeable between In site and N site for different gases. Moreover, our results reveal that InN is sensitive to NH{sub 3}, SO{sub 2}, H{sub 2}S and NO{sub 2}, by a physisorption or a chemisorption nature. We also perform a perpendicular electric field to the system and find that the applied electric field has a significant effect for the adsorption process. Besides, we also observed the desorption effects on NH{sub 3} adsorbed at the hollow site of InN when the electric field applied. In addition, the optical properties of InN monolayer affected by different gases are also discussed. Most of the gas adsorptions will cause the inhibition of light adsorption while the others can reduce the work function or enhance the adsorption ability in visible region. Our theoretical results indicate that monolayer InN is a promising candidate for gas sensing applications.

  2. Adsorption properties of the SAPO-5 molecular sieve

    KAUST Repository

    Hu, Enping

    2010-09-09

    The adsorption properties of an aluminophosphate molecular sieve, SAPO-5, were measured for a number of gases and vapors, including N2, water, isopropanol, and xylenes. The data showed that SAPO-5 is quite hydrophobic and has a strong selectivity of o-xylene over its isomers m- and p-xylene. © 2010 American Chemical Society.

  3. Fluoride adsorption onto an acid treated lateritic mineral from Kenya ...

    African Journals Online (AJOL)

    1) from Kenya was studied by batch experiments. The effect of acid-treatment of adsorbent and change in temperature, mass of LM-1, pH and selected competing ions was evaluated. The adsorption process was strongly influenced by ...

  4. Phosphorus adsorption pattern in selected cocoa growing soils in ...

    African Journals Online (AJOL)

    Application of phosphate fertilizer for the correction of P deficiency in soil is ideal in agricultural practices. Unfortunately, only a small fraction of applied P fertilizer is available for plant uptake due to fertilizer-soil interactions which leads to fixation of P. phosphorus adsorption isotherm and buffering capacity are strong tools ...

  5. Adsorption of Dyes in Studying the Surface Chemistry of Ultradispersed Diamond

    Science.gov (United States)

    Khokhlova, T. D.; Yunusova, G. R.; Lanin, S. N.

    2018-05-01

    The effect the surface chemistry of ultradispersed diamond (UDD) has on the adsorption of watersoluble dyes is considered. A comparison is made to adsorption on graphitized thermal carbon black (GTCB), which has a homogeneous and nonporous surface. The adsorption isotherms of dyes and the dependence of the adsorption on the pH of solutions are measured. It is found that UDD adsorbs acid (anionic) dyes—acid orange (AO) and acid anthraquinone blue (AAB)—but barely adsorbs a basic (cationic) dye, methylene blue (MB), because of the predominance of positively charged basic groups on the surface of UDD. The maximum adsorption of AO is much lower on UDD than on GTCB, while the maximum adsorption of AAB is similar for both surfaces. The adsorption of AO on UDD depends strongly on the pH of the solution, while the adsorption of AAB is independent of this parameter. It is suggested that the adsorption of AAB is determined not only by ionic and hydrophobic interactions but also by coordination interactions with impurity metal ions on a UDD surface. It is concluded that the adsorption of dyes characterizes the chemistry of a UDD surface with high sensitivity.

  6. Mechanisms for the adsorption of substituted nitrobenzenes by smectite clays.

    Science.gov (United States)

    Boyd, S A; Sheng, G; Teppen, B J; Johnston, C T

    2001-11-01

    To more fully understand the potential for transport of nitroaromatic compounds in soils and subsoils,the adsorption of a series of para- and meta-substituted nitrobenzenes (SNBs) by K-smectite clay was measured. Adsorption isotherms were fit to the Freundlich equation, and the resultant Freundlich adsorption coefficients (log(Kf) were positively correlated with the Hammett substituent constant (r2 = 0.80). This relationship and a positive reaction constant (p = 1.15) indicate that the adsorption reaction is favored by electron-withdrawing substituents. These results are consistent with an electron donor (smectite)-acceptor (substituted nitrobenzene) mechanism offered previously. However, quantum calculations did not reveal any systematic relationship between the Hammett constant and the electron density on the aromatic ring, which would explain a donor-acceptor relationship. Rather, electron density donated by a second substituent on nitrobenzene appears to be appropriated by the nitro group leaving ring electron density unchanged. Fourier transform infrared spectroscopy revealed shifts in the -NO2 vibrational modes of 1,3,5-trinitrobenzene (TNB) upon adsorption to K+-smectite that were consistent with the complexation of K+ by -NO2 groups. Such TNB vibrational shifts were not observed for SWy-1 saturated with more strongly hydrated cations (i.e., Na+, Mg2+, Ca2+, and Ba2+). The simultaneous interaction of multiple -NO2 groups with exchangeable K+ was indicated by molecular dynamic simulations. Adsorption of SNBs by smectite clays appears to result from the additive interactions of -NO2 groups and secondary substituents with interlayer K+ ions. Adsorption occurs to a greater or lesser extent depending on the abilities of substituents to complex additional interlayer cations and the water solubilities of SNBs. We conclude that the adsorption trends of SNBs on K-SAz-1 can be explained without recourse to hypothetical electron donor-acceptor complexes.

  7. Adsorption of ammonia at GaN(0001) surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data

    International Nuclear Information System (INIS)

    Kempisty, Paweł; Krukowski, Stanisław

    2014-01-01

    Adsorption of ammonia at NH 3 /NH 2 /H-covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH 3 /NH 2 /H-covered GaN(0001) surface was divided into zones of differently pinned Fermi level: at the Ga broken bond state for dominantly bare surface (region I), at the valence band maximum (VBM) for NH 2 and H-covered surface (region II), and at the conduction band minimum (CBM) for NH 3 -covered surface (region III). The electron counting rule (ECR) extension was formulated for the case of adsorbed molecules. The extensive ab intio calculations show the validity of the ECR in case of all mixed H-NH 2 -NH 3 coverages for the determination of the borders between the three regions. The adsorption was analyzed using the recently identified dependence of the adsorption energy on the charge transfer at the surface. For region I ammonia adsorbs dissociatively, disintegrating into a H adatom and a HN 2 radical for a large fraction of vacant sites, while for region II adsorption of ammonia is molecular. The dissociative adsorption energy strongly depends on the Fermi level at the surface (pinned) and in the bulk (unpinned) while the molecular adsorption energy is determined by bonding to surface only, in accordance to the recently published theory. Adsorption of Ammonia in region III (Fermi level pinned at CBM) leads to an unstable configuration both molecular and dissociative, which is explained by the fact that broken Ga-bonds are doubly occupied by electrons. The adsorbing ammonia brings 8 electrons to the surface, necessitating the transfer of these two electrons from the Ga broken bond state to the Fermi level. This is an energetically costly process. Adsorption of ammonia at H-covered site leads to the creation of a NH 2 radical at the surface and escape of H 2 molecule. The process energy is close to 0.12 eV, thus not large, but the direct inverse process is not possible due to the escape of the

  8. Fast Adsorption of Soft Hydrogel Microspheres on Solid Surfaces in Aqueous Solution.

    Science.gov (United States)

    Matsui, Shusuke; Kureha, Takuma; Hiroshige, Seina; Shibata, Mikihiro; Uchihashi, Takayuki; Suzuki, Daisuke

    2017-09-25

    The real-time adsorption behavior of polymeric colloidal microspheres onto solid surfaces in aqueous solution was visualized for the first time using high-speed atomic force microscopy (HS-AFM) to reveal how the softness of the microspheres affects their dynamic adsorption. Studies that focus on the deformability of microspheres upon dynamic adsorption have not yet been reported, most likely on account of a lack of techniques that appropriately depict the dynamic adsorption and deformation behavior of individual microspheres at the nanoscale in real time. In this study, the deformability of microspheres plays a crucial role on the adsorption kinetics, that is, soft hydrogel microspheres adsorb faster than harder elastomeric or rigid microspheres. These results should provide insight towards development of new colloidal nanomaterials that exhibit effective adsorption on specific sites in aqueous solution. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Cui-Lan, E-mail: rencuilan@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China); Han, Han [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Gong, Wen-Bin [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, Shanghai 215123 (China); Wang, Cheng-Bin; Zhang, Wei [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China); Cheng, Cheng [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Zhu, Zhi-Yuan [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China)

    2016-09-15

    Adsorption and diffusion behaviors of fluorine on Cr-doped Ni(111) surface are investigated by using first-principles simulation. It shows that the Cr in the Cr-doped Ni(111) surface serve a trap site for fluorine with adsorption energy 3.52 eV, which is 1.04 eV higher than that on Ni(111) surface. Moreover, the Cr atom is pulled out the surface for 0.41 Å after the fluorine adsorption, much higher than that on Ni(111) surface. Further diffusion behaviors analysis confirms the conclusion because the fluorine diffusion from neighbored sites onto the Cr top site is an energy barrierless process. Detailed electronic structure analysis shows that a deeper hybrid state of F 2 p-Cr 3 d indicates a strong F−Cr interaction. The Ni−Cr bond is elongated and weakened due to the new formed F−Cr bonding. Our results help to understanding the basic fluorine-induced initial corrosion mechanism for Ni-based alloy in molten salt environment.

  10. Fabrication of polyaniline hydrogel: Synthesis, characterization and adsorption of methylene blue

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Bo; Chen, Zhonghui; Cai, Lu; Chen, Zhimin; Fu, Jianwei; Xu, Qun, E-mail: qunxu@zzu.edu.cn

    2015-11-30

    Graphical abstract: - Highlights: • The PAni hydrogel was synthesized using phytic acid as a dopant and cross-linking agent. • The synthesized PAni hydrogel has a big adsorption capacity for MB. • The pseudo-second-order model is available to describe the adsorption of MB. • The Langmuir model is adaptive for the adsorption of MB. • The adsorbent was a specific adsorbent for the removal of MB. - Abstract: Polyaniline (PAni) hydrogel was synthesized in a facial method by using phytic acid as both dopant and cross-linking agent. Then the fabricated hydrogel was employed as an efficient adsorbent to remove the methylene blue (MB) in an aqueous solution. The as-synthesized PAni hydrogel was characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images. The characterization results indicate that the obtained PAni hydrogel has a 3D structure, which is available for the contact between the adsorbent and dye molecules. During the adsorption, the phytic acid provides a large number of anionic phosphate groups as adsorption sites for MB molecules, which induces the high adsorption capacity up to 71.2 mg/g. The effects of pH, the PAni hydrogel mass and temperatures on adsorption efficiency were studied in details. Further experimental results indicate the adsorption kinetic fits well with the pseudo-second-order kinetic model. Compared with Freundlich model, Langmuir isotherm model was more acceptable to fit the equilibrium adsorption data. Moreover, the conceivable mechanism of the adsorption was also proposed in this work.

  11. Effects of humic acid on adsorption of actinide elements on rocks and others

    Energy Technology Data Exchange (ETDEWEB)

    Ohashi, Masakazu; Sato, Seichi; Ohashi, Hiroshi [Hokkaido Univ., Sapporo (Japan). Faculty of Engineering; Sakamoto, Yoshiaki; Nagao, Seiya; Onuki, Toshihiko; Senoo, Muneaki

    1996-01-01

    Since the transfer rates of radionuclides are reduced by their adsorption to rocks and soils, it is essential to elucidate the adsorption process for safety assessment of their geological disposal. In this study, adsorption of Np(V) to goethite, one of the widely distributed minerals was investigated as functions of pH and humic acid concentration. The surface charge density of goethite was determined and the zero charge point was 6.2 for synthesized and 6.4 for natural goethite. Since the point for humic acid was 4.5, adsorption sites for humic acid were reduced as the increase of negative charge density above pH6, resulting in a decrease in its adsorption rate. Np(V) adsorption to goethite was raised by the presence of humic acid in the range of 0-10ppm because the surface charge on the rock was shifted to negative by the adsorption of humic acid, resulting in easy adsorption of NpO{sub 2}{sup +}, which is stable in the condition below pH 9.5. On the other hand, humic acid adsorption was saturated at a concentration higher than 50 ppm, but its content in the solution would increase. Thus, it was thought that Np(V)-humic acid complex becomes more stable, resulting in the decrease in Np(V) adsorption rate. (M.N.)

  12. Combined DFT and XPS investigation of iodine anions adsorption on the sulfur terminated (001) chalcopyrite surface

    Energy Technology Data Exchange (ETDEWEB)

    Li, Kui, E-mail: likui9606@stu.xjtu.edu.cn [School of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049 (China); Zhao, Yaolin, E-mail: zhaoyaolin@mail.xjtu.edu.cn [School of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049 (China); Zhang, Peng, E-mail: zp32@qq.com [Sino Shaanxi Nuclear Industry Group, Xi’an 710100 (China); He, Chaohui, E-mail: hechaohui@mail.xjtu.edu.cn [School of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049 (China); Deng, Jia, E-mail: djkokocase@stu.xjtu.edu.cn [School of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049 (China); Ding, Shujiang, E-mail: dingsj@mail.xjtu.edu.cn [Department of Applied Chemistry, School of Science, Xi’an Jiaotong University, Xi’an 710049 (China); Shi, Weiqun, E-mail: shiwq@ihep.ac.cn [Key Laboratory of Nuclear Radiation and Nuclear Energy Technology and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2016-12-30

    Highlights: • Metal surface sites of (001)-S surface of chalcopyrite show significant chemical affinity to iodide and iodate. • The energetically favorable active site is copper for iodide adsorption and iron for iodate adsorption, respectively. • Iodate undergoes a dissociative adsorption on the copper site of chalcopyrite surface. - Abstract: The adsorption of iodine anions (iodide and iodate) on the sulfur terminated (001) chalcopyrite surface has been systematically investigated combining first-principles calculations based on density functional theory (DFT) with X-ray photoelectron spectroscopy (XPS) measurements. Based on the total energy calculations and geometric optimization, the thermodynamically preferred site was copper atom for iodide adsorption and iron atom for iodate adsorption, respectively. In the case of Cu site mode, the iodate underwent a dissociative adsorption, where one I−O bond of iodate ion was broken and the dissociative oxygen atom adsorbed on the adjacent sulphur site. Projected density of states (PDOS) analysis further clarified the interaction mechanism between active sites of chalcopyrite surface and adsorbates. In addition, full-range XPS spectra qualitatively revealed the presence of iodine on chalcopyrite surface. High resolution XPS spectra of the I 3d peaks after adsorption verified the chemical environment of iodine. The binding energies of 618.8 eV and 623.5 eV for I 3d{sub 5/2} peaks unveiled that the adsorption of iodide and iodate ions on copper-iron sulfide minerals was the result of formation of low solubility metal iodides precipitate. Also two I 3d peaks with low intensity around 618 eV and 630 eV might be related to the inorganic reduction of iodate to iodide by reducing S{sup 2−} ion of chalcopyrite.

  13. Ion adsorption and its influence on direct current electric field induced deformations of flexoelectric nematic layers.

    Science.gov (United States)

    Derfel, Grzegorz; Buczkowska, Mariola

    2011-07-07

    The influence of ion adsorption on the behavior of the nematic liquid crystal layers is studied numerically. The homeotropic flexoelectric layer subjected to the dc electric field is considered. Selective adsorption of positive ions is assumed. The analysis is based on the free energy formalism for ion adsorption. The distributions of director orientation angle, electric potential, and ion concentrations are calculated by numerical resolving of suitable torques equations and Poisson equation. The threshold voltages for the deformations are also determined. It was shown that adsorption affects the distributions of both cations and anions. Sufficiently large number of adsorbed ions leads to spontaneous deformation arising without any threshold if the total number of ions creates sufficiently strong electric field with significant field gradients in the neighborhood of electrodes. The spontaneous deformations are favored by strong flexoelectricity, large thickness, large ion concentrations, weak anchoring, and large adsorption energy.

  14. Adsorption of heavy metal from landfill leachate by wasted biosolids ...

    African Journals Online (AJOL)

    However, the concentration of Cd, Cu and Zn was not detected in the leachate but Fe was found to be in high concentration (184 mg/L) in raw leachate collected from a municipal landfill site. Therefore, the effects of biomass dosage, contact time, pH and agitation speed were observed for optimal adsorption of iron from ...

  15. Adsorption selectivity of benzene and propene mixtures for various zeolites

    NARCIS (Netherlands)

    Ban, S.|info:eu-repo/dai/nl/304837288; van Laak, A.N.C.|info:eu-repo/dai/nl/304833223; de Jongh, P.E.|info:eu-repo/dai/nl/186125372; van der Eerden, J.P.J.M.|info:eu-repo/dai/nl/068420471; Vlugt, T.J.H.|info:eu-repo/dai/nl/205040187

    2007-01-01

    The nine-site benzene model of Zhao et al. (J. Phys. Chem. B 2005, 109, 5368-5374) has been used to systematically study the adsorption of benzene, propene, and benzene-propene mixtures in zeolites mordenite, Y, , silicalite, and MCM22. Interaction parameters for the benzene-zeolite interactions

  16. Anti-V3/Glycan and Anti-MPER Neutralizing Antibodies, but Not Anti-V2/Glycan Site Antibodies, Are Strongly Associated with Greater Anti-HIV-1 Neutralization Breadth and Potency.

    Science.gov (United States)

    Jacob, Rajesh Abraham; Moyo, Thandeka; Schomaker, Michael; Abrahams, Fatima; Grau Pujol, Berta; Dorfman, Jeffrey R

    2015-05-01

    The membrane-proximal external region (MPER), the V2/glycan site (initially defined by PG9 and PG16 antibodies), and the V3/glycans (initially defined by PGT121-128 antibodies) are targets of broadly neutralizing antibodies and potential targets for anti-HIV-1 antibody-based vaccines. Recent evidence shows that antibodies with moderate neutralization breadth are frequently attainable, with 50% of sera from chronically infected individuals neutralizing ≥ 50% of a large, diverse set of viruses. Nonetheless, there is little systematic information addressing which specificities are preferentially targeted among such commonly found, moderately broadly neutralizing sera. We explored associations between neutralization breadth and potency and the presence of neutralizing antibodies targeting the MPER, V2/glycan site, and V3/glycans in sera from 177 antiretroviral-naive HIV-1-infected (>1 year) individuals. Recognition of both MPER and V3/glycans was associated with increased breadth and potency. MPER-recognizing sera neutralized 4.62 more panel viruses than MPER-negative sera (95% prediction interval [95% PI], 4.41 to 5.20), and V3/glycan-recognizing sera neutralized 3.24 more panel viruses than V3/glycan-negative sera (95% PI, 3.15 to 3.52). In contrast, V2/glycan site-recognizing sera neutralized only 0.38 more panel viruses (95% PI, 0.20 to 0.45) than V2/glycan site-negative sera and no association between V2/glycan site recognition and breadth or potency was observed. Despite autoreactivity of many neutralizing antibodies recognizing MPER and V3/glycans, antibodies to these sites are major contributors to neutralization breadth and potency in this cohort. It may therefore be appropriate to focus on developing immunogens based upon the MPER and V3/glycans. Previous candidate HIV vaccines have failed either to induce wide-coverage neutralizing antibodies or to substantially protect vaccinees. Therefore, current efforts focus on novel approaches never before

  17. Mathematical Model for Multicomponent Adsorption Equilibria Using Only Pure Component Data

    DEFF Research Database (Denmark)

    Marcussen, Lis

    2000-01-01

    A mathematical model for nonideal adsorption equilibria in multicomponent mixtures is developed. It is applied with good results for pure substances and for prediction of strongly nonideal multicomponent equilibria using only pure component data. The model accounts for adsorbent-adsorbate and ads......A mathematical model for nonideal adsorption equilibria in multicomponent mixtures is developed. It is applied with good results for pure substances and for prediction of strongly nonideal multicomponent equilibria using only pure component data. The model accounts for adsorbent...

  18. Strongly Correlated Topological Insulators

    Science.gov (United States)

    2016-02-03

    Strongly Correlated Topological Insulators In the past year, the grant was used for work in the field of topological phases, with emphasis on finding...surface of topological insulators. In the past 3 years, we have started a new direction, that of fractional topological insulators. These are materials...in which a topologically nontrivial quasi-flat band is fractionally filled and then subject to strong interactions. The views, opinions and/or

  19. Insights into tetracycline adsorption onto kaolinite and montmorillonite: experiments and modeling.

    Science.gov (United States)

    Zhao, Yanping; Gu, Xueyuan; Li, Shiyin; Han, Ruiming; Wang, Guoxiang

    2015-11-01

    Adsorption of tetracycline (TC) on kaolinite and montmorillonite was investigated using batch adsorption experiments with different pH, ionic strength, and surface coverage. As a result, pH and ionic strength-dependent adsorption of TC was observed for the two clay minerals. The adsorption of TC decreased with the increase of pH and ionic strength, and high initial TC concentration had high adsorption. In addition, a triple-layer model was used to predict the adsorption and surface speciation of TC on the two minerals. As a result, four complex species on kaolinite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), ≡SOH(0)∙H2TC(±), and ≡SOH(0)∙HTC(-)) and three species on montmorillonite (≡X(-)∙H3TC(+), ≡X(-)∙H2TC(±), and ≡SOH(0)∙HTC(-)) were structurally constrained by spectroscopy, and these species were also successfully fitted to the adsorption edges of TC. Three functional groups of TC were involved in these adsorption reactions, including the positively charged dimethylamino group, the C=O amide I group, and the C=O group at the C ring. Combining adsorption experiments and model in this study, the adsorption of TC on kaolinite and montmorillonite was mainly attributed to cation exchange on the surface sites (≡X(-)) compared to surface complexation on the edge sites (≡SOH) at natural soil pH condition. Moreover, the surface adsorption species, the corresponding adsorption modes, and the binding constants for the surface reactions were also estimated.

  20. Strong Cosmic Censorship

    Science.gov (United States)

    Isenberg, James

    2017-01-01

    The Hawking-Penrose theorems tell us that solutions of Einstein's equations are generally singular, in the sense of the incompleteness of causal geodesics (the paths of physical observers). These singularities might be marked by the blowup of curvature and therefore crushing tidal forces, or by the breakdown of physical determinism. Penrose has conjectured (in his `Strong Cosmic Censorship Conjecture`) that it is generically unbounded curvature that causes singularities, rather than causal breakdown. The verification that ``AVTD behavior'' (marked by the domination of time derivatives over space derivatives) is generically present in a family of solutions has proven to be a useful tool for studying model versions of Strong Cosmic Censorship in that family. I discuss some of the history of Strong Cosmic Censorship, and then discuss what is known about AVTD behavior and Strong Cosmic Censorship in families of solutions defined by varying degrees of isometry, and discuss recent results which we believe will extend this knowledge and provide new support for Strong Cosmic Censorship. I also comment on some of the recent work on ``Weak Null Singularities'', and how this relates to Strong Cosmic Censorship.

  1. Adsorption of Atenolol on Kaolinite

    Directory of Open Access Journals (Sweden)

    Yingmo Hu

    2015-01-01

    Full Text Available In this study the adsorption of atenolol (AT, a β-blocker, on kaolinite, a clay mineral of low surface charge, was investigated under varying initial AT concentration, equilibrium time, solution pH, ionic strength, and temperature conditions. The results showed that the amounts of AT uptake by kaolinite were close to its cation exchange capacity value and the AT adsorption was almost instantaneous, suggesting a surface adsorption. The adsorption was exothermic and the free energy of adsorption was small negative, indicating physical adsorption. The increase in ionic strength of the solution drastically reduced AT uptake on kaolinite. A significant reduction in AT uptake was found at solution pH below 5 or above 10. The FTIR results showed band shifting and disappearance for NH bending vibration and benzene ring skeletal vibration at 3360 and 1515 cm−1 and band splitting at 1412 and 1240 cm−1 attributed to C–N valence vibration coupled with NH bending vibrations and alkyl aryl ether linkage, suggesting the participation of NH, –O–, and benzene ring for AT adsorption on kaolinite.

  2. Adsorption Desalination: A Novel Method

    KAUST Repository

    Ng, Kim Choon

    2010-11-15

    The search for potable water for quenching global thirst remains a pressing concern throughout many regions of the world. The demand for new and sustainable sources and the associated technologies for producing fresh water are intrinsically linked to the solving of potable water availability and hitherto, innovative and energy efficient desalination methods seems to be the practical solutions. Quenching global thirst by adsorption desalination is a practical and inexpensive method of desalinating the saline and brackish water to produce fresh water for agriculture irrigation, industrial, and building applications. This chapter provides a general overview of the adsorption fundamentals in terms of adsorption isotherms, kinetics, and heat of adsorption. It is then being more focused on the principles of thermally driven adsorption desalination methods. The recent developments of adsorption desalination plants and the effect of operating conditions on the system performance in terms of specific daily water production and performance ratio are presented. Design of a large commercial adsorption desalination plant is also discussed herein.

  3. Selective adsorption of toluene-3,4-dithiol on Si(553)-Au surfaces

    Science.gov (United States)

    Suchkova, Svetlana; Hogan, Conor; Bechstedt, Friedhelm; Speiser, Eugen; Esser, Norbert

    2018-01-01

    The adsorption of small organic molecules onto vicinal Au-stabilized Si(111) surfaces is shown to be a versatile route towards controlled growth of ordered organic-metal hybrid one-dimensional nanostructures. Density functional theory is used to investigate the site-specific adsorption of toluene-3,4-dithiol (TDT) molecules onto the clean Si(553)-Au surface and onto a co-doped surface whose steps are passivated by hydrogen. We find that the most reactive sites involve bonding to silicon at the step edge or on the terraces, while gold sites are relatively unfavored. H passivation and TDT adsorption both induce a controlled charge redistribution within the surface layer, causing the surface metallicity, electronic structure, and chemical reactivity of individual adsorption sites to be substantially altered.

  4. Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

    Directory of Open Access Journals (Sweden)

    Prabowo Wahyu Aji Eko

    2018-01-01

    Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

  5. First-principles study of hydrogen adsorption on two-dimensional C2N sheet

    Science.gov (United States)

    Netrattana, Pongdet; Reunchan, Pakpoom

    2017-09-01

    First-principles calculations based on density functional theory (DFT) are carried out to study the adsorption behaviours of molecular H2 on the graphene-like material C2N. The plausible adsorption sites on top of bonds, on carbon atom and nitrogen atom and the center of C-C hexagon and the C-N hexagon are considered. The calculated adsorption energies are found to be in the physisorption regime. We find that the most favourable site of H2 is above the center of C-N hexagon. In addition, we demonstrate the inclusion of the Van der Waals interactions through the DFT-D2 method via the generalized gradient approximation (GGA) functional gives the consistent trend of H2 adsorption with that obtained via the local-density approximation (LDA) functional. The effects of Van der Waals interactions on the adsorption energies and equilibrium distance between H2 and C2N are discussed.

  6. Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study.

    Science.gov (United States)

    Liu, Yingzhe; Yu, Tao; Lai, Weipeng; Ma, Yiding; Kang, Ying; Ge, Zhongxue

    2017-06-01

    Molecular dynamics simulations have been performed to understand the adsorption behavior of acetone (AC) solvent at the three surfaces of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctan (HMX) crystal, i.e. (011), (110), and (020) faces. The simulation results show that the structural features and electrostatic potentials of crystal faces are determined by the HMX molecular packing, inducing distinct mass density distribution, dipole orientation, and diffusion of solvent molecules in the interfacial regions. The solvent adsorption is mainly governed by the van der Waals forces, and the crystal-solvent interaction energies among three systems are ranked as (020)≈(110)>(011). The adsorption sites for solvent incorporation at the crystal surface were found and visualized with the aid of occupancy analysis. A uniform arrangement of adsorption sites is observed at the rough (020) surface as a result of ordered adsorption motif. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Effect of effluent organic matter on the adsorption of perfluorinated compounds onto activated carbon

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Jing [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); College of Environmental Science and Engineering, Yangzhou University, 196 West Huayang Road, Yangzhou 225127 (China); Lv, Lu, E-mail: esellu@nju.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Lan, Pei [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); College of Environmental Science and Engineering, Yangzhou University, 196 West Huayang Road, Yangzhou 225127 (China); Zhang, Shujuan [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Pan, Bingcai, E-mail: bcpan@nju.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China); Zhang, Weiming [State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210046 (China)

    2012-07-30

    Highlights: Black-Right-Pointing-Pointer The presence of EfOM significantly reduced the adsorption capacities and rates of PFCs. Black-Right-Pointing-Pointer Low-molecular-weight EfOM compounds (<1 kDa) compete for adsorption sites of PFSs directly. Black-Right-Pointing-Pointer Large-molecular-weight EfOM compounds (>30 kDa) affect the adsorption through pore blockage or restriction effect. Black-Right-Pointing-Pointer Changes in surface properties of PAC caused by preloaded EfOM could affect PFCs adsorption. - Abstract: Effect of effluent organic matter (EfOM) on the adsorption of perfluorooctane sulfonate (PFOS) and perfluorooctanoate (PFOA) onto powdered activated carbon (PAC) was quantitatively investigated at environmentally relevant concentration levels. The adsorption of both perfluorinated compounds (PFCs) onto PAC followed pseudo-second order kinetics and fitted the Freundlich model well under the given conditions. Intraparticle diffusion was found to be the rate-controlling step in the PFC adsorption process onto PAC in the absence and presence of EfOM. The presence of EfOM, either in PFC-EfOM simultaneous adsorption onto fresh PAC or in PFC adsorption onto EfOM-preloaded PAC, significantly reduced the adsorption capacities and sorption rates of PFCs. The pH of zero point of charge was found to be 7.5 for fresh PAC and 4.2 for EfOM-preloaded PAC, suggesting that the adsorbed EfOM imparted a negative charge on PAC surface. The effect of molecular weight distribution of EfOM on the adsorption of PFCs was investigated with two EfOM fractions obtained by ultrafiltration. The low-molecular-weight compounds (<1 kDa) were found to be the major contributors to the significant reduction in PFC adsorption capacity, while large-molecular-weight compounds (>30 kDa) had much less effect on PFC adsorption capacity.

  8. Surface and adsorptive properties of Moringa oleifera bark for removal of V(V) from aqueous solutions.

    Science.gov (United States)

    Mnisi, Robert Londi; Ndibewu, Peter Papoh

    2017-11-04

    The bark of Moringa oleifera, a cheap and readily available natural biopolymeric resource material, found to significantly reduce coliform load and turbidity in contaminated water is investigated in this paper. Its surface and adsorptive properties are investigated to explore its adsorptive potential in removing V(V) from aqueous solutions. Surface properties were investigated using FTIR, HRSEM/EDS, IC, and BET-N 2 adsorption techniques. Adsorptive properties were investigated by optimizing adsorption parameters such as pH, temperature, initial metal concentration, and adsorbent dosage, using V(V) as an adsorbate. The adsorption-desorption isotherms are typical of type II with a H3 hysteresis loop and is characteristic of a largely macroporous material. Bottle ink pores are observed, which can provide good accessibility of the active sites, even though the internal BET surface area is typically low (1.79 g/m 2 ). Solution pH significantly influences the adsorptive potential of the material. The low surface area negatively impacts on the adsorption capacity, but is compensated for by the exchangeable anions (Cl - , F - , PO 4 3- , NO 3 - , and SO 4 2- ) and cations (Ca 2+ , K + , Mg 2+ , and Al 3+ ) at the surface and the accessibility of the active sites. Adsorption isotherm modeling show that the surface is largely heterogeneous with complex multiple sites and adsorption is not limited to monolayer.

  9. Adsorption facility and adsorption vessel for radioactive carbon dioxide

    International Nuclear Information System (INIS)

    Harashina, Heihachi; Miwa, Keiichi; Kobayashi, Takeo.

    1992-01-01

    If 14 CO 2 gas-containing gases to be adsorbed are pressurized and sent to a packaging adsorption means, CO 2 ingredient in the gases to be adsorbed is adsorbed or absorbed, and remaining gases are passed through and sent out to downstream. CO 2 adsorption or absorption of the packaging adsorption means is judged by monitoring the state of the remaining gases, and if it is normal, remaining gases are sent further to downstream and processed. If abnormality is found, a gas feedback system is operated, and CO 2 removing gas is sent again to the packaging adsorption means, in which CO 2 gases are adsorbed or absorbed again repeatingly. With such procedures, in a case where C 14 nuclides having a long half decay time are supplied in the form of 14 CO 2 gas, they are efficiently adsorbed or absorbed in the packaging system to improve removing and storing property of 14 C nuclides. (T.M.)

  10. Random sequential adsorption on fractals.

    Science.gov (United States)

    Ciesla, Michal; Barbasz, Jakub

    2012-07-28

    Irreversible adsorption of spheres on flat collectors having dimension d fractals (1 < d < 2), and on general Cantor set (d < 1). Adsorption process is modeled numerically using random sequential adsorption (RSA) algorithm. The paper concentrates on measurement of fundamental properties of coverages, i.e., maximal random coverage ratio and density autocorrelation function, as well as RSA kinetics. Obtained results allow to improve phenomenological relation between maximal random coverage ratio and collector dimension. Moreover, simulations show that, in general, most of known dimensional properties of adsorbed monolayers are valid for non-integer dimensions.

  11. Carbon nanomaterials for gas adsorption

    CERN Document Server

    Terranova, Maria Letizia

    2012-01-01

    Research in adsorption of gases by carbon nanomaterials has experienced considerable growth in recent years, with increasing interest for practical applications. Many research groups are now producing or using such materials for gas adsorption, storage, purification, and sensing. This book provides a selected overview of some of the most interesting scientific results regarding the outstanding properties of carbon nanomaterials for gas adsorption and of interest both for basic research and technological applications. Topics receiving special attention in this book include storage of H, purific

  12. First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the Al(111) Surface

    National Research Council Canada - National Science Library

    Sorescu, Dan

    2003-01-01

    .... Based on these calculations, we have determined that both dissociative and nondissociative adsorption mechanisms are possible, depending on the molecular orientation and the particular surface sites involved...

  13. Protein Adsorption in Three Dimensions

    Science.gov (United States)

    Vogler, Erwin A.

    2011-01-01

    Recent experimental and theoretical work clarifying the physical chemistry of blood-protein adsorption from aqueous-buffer solution to various kinds of surfaces is reviewed and interpreted within the context of biomaterial applications, especially toward development of cardiovascular biomaterials. The importance of this subject in biomaterials surface science is emphasized by reducing the “protein-adsorption problem” to three core questions that require quantitative answer. An overview of the protein-adsorption literature identifies some of the sources of inconsistency among many investigators participating in more than five decades of focused research. A tutorial on the fundamental biophysical chemistry of protein adsorption sets the stage for a detailed discussion of the kinetics and thermodynamics of protein adsorption, including adsorption competition between two proteins for the same adsorbent immersed in a binary-protein mixture. Both kinetics and steady-state adsorption can be rationalized using a single interpretive paradigm asserting that protein molecules partition from solution into a three-dimensional (3D) interphase separating bulk solution from the physical-adsorbent surface. Adsorbed protein collects in one-or-more adsorbed layers, depending on protein size, solution concentration, and adsorbent surface energy (water wettability). The adsorption process begins with the hydration of an adsorbent surface brought into contact with an aqueous-protein solution. Surface hydration reactions instantaneously form a thin, pseudo-2D interface between the adsorbent and protein solution. Protein molecules rapidly diffuse into this newly-formed interface, creating a truly 3D interphase that inflates with arriving proteins and fills to capacity within milliseconds at mg/mL bulk-solution concentrations CB. This inflated interphase subsequently undergoes time-dependent (minutes-to-hours) decrease in volume VI by expulsion of either-or-both interphase water and

  14. Aqueous complexation, precipitation, and adsorption reactions of cadmium in the geologic environment

    International Nuclear Information System (INIS)

    Zachara, J.M.; Rai, D.; Felmy, A.R.; Cowan, C.E.; Smith, S.C.; Moore, D.A.; Resch, C.T.

    1992-06-01

    This report contains new laboratory data and equilibrium constants for important solubility and adsorption reactions of Cd that occur in soil and groundwater and attenuate Cd migration. In addition, extensive interaction experiments with Cd and soils from electric utility sites are described. These experiments show the importance of precipitation and adsorption reactions in soil and demonstrate how such reactions can be modeled to predict Cd attenuation near utility sites

  15. Water adsorption on goethite: Application of multilayer adsorption models

    Science.gov (United States)

    Hatch, C. D.; Tumminello, R.; Meredith, R.

    2016-12-01

    Adsorbed water on the surface of atmospheric mineral dust has recently been shown to significantly affect the ability of mineral dust aerosol to act as cloud condensation nuclei. We have studied water adsorption as a function of relative humidity (RH) on goethite (α-FeO(OH)), a common component of atmospheric mineral dust. The goethite surface area and particle size was determined using BET analysis and with N2 as an adsorbate and scanning electron microscopy, respectively. Water adsorption on the sample was monitored using horizontal attenuated total reflectance Fourier transform infrared (HATR-FTIR) spectroscopy equipped with a flow cell. Water content was determined using Beer's law and the optical constants for bulk water. The results were analyzed using Type II adsorption isotherms to model multilayer adsorption, including BET (Brunauer, Emmet and Teller), FHH (Frenkel, Halsey and Hill) and Freundlich. BET fits to experimental data provide parameters of monolayer coverage, while the FHH and Freundlich isotherms provide insights into multilayer adsorption mechanisms. Results indicate that goethite contains 5% H2O by mass at 50% RH, which increases to 12% by mass at 90% RH. Adsorption parameters and experimental results will be presented.

  16. The effect of mixed HCl–KCl competitive adsorbate on Pt adsorption and catalytic properties of Pt–Sn/Al{sub 2}O{sub 3} catalysts in propane dehydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Zangeneh, Farnaz Tahriri, E-mail: tahriri_zangeneh@yahoo.com [Department of Chemistry, Science and Research Branch, Islamic Azad University, P.O. Box 14155-4933, Tehran (Iran, Islamic Republic of); Catalyst Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, P.O. Box 14358-84711, Tehran (Iran, Islamic Republic of); Taeb, Abbas [Department of Chemistry, Science and Research Branch, Islamic Azad University, P.O. Box 14155-4933, Tehran (Iran, Islamic Republic of); Gholivand, Khodayar [Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, P.O. Box 14115-175, Tehran (Iran, Islamic Republic of); Sahebdelfar, Saeed [Catalyst Research Group, Petrochemical Research and Technology Company, National Petrochemical Company, P.O. Box 14358-84711, Tehran (Iran, Islamic Republic of)

    2015-12-01

    Highlights: • Impregnation is a critical step in preparation of Pt-based dehydrogenation catalysts. • A competitor ion could strongly influence the impregnation of Pt on alumina support. • The competitor type is much more effective than pH of impregnation solution. • HCl competitor can be partially replaced by KCl reducing acidic attack on support. • Adsorption parameters can be estimated by a simple equilibrium-based model. - Abstract: The effect of competitive adsorbate concentration and combination on the adsorption of H{sub 2}PtCl{sub 6} onto γ-Al{sub 2}O{sub 3} in the preparation and performance of PtSnK/γ-Al{sub 2}O{sub 3} catalyst for propane dehydrogenation was investigated. The catalysts were prepared by sequential impregnation of Sn and Pt precursors. The effect of competitor concentration on Pt adsorption was studied by using hydrochloric acid (0.1–0.3 M) and the effect of pH was studied by using KCl/HCl mixtures at constant (0.1 M) total chloride ion concentration. The catalysts were characterized by nitrogen adsorption/desorption, XRD, XRF, SEM and CO chemisorption. The catalytic performance tests were carried out in a fixed-bed quartz reactor under kinetic controlled condition for proper catalyst screening. It was found that the corrosive competitor HCl could be partially substituted with KCl without appreciable impact on catalyst performance with the advantage of lower acid attack on the support and reduced leaching of the deposited tin. A model based on initial concentration and uptake of the adsorbates was developed to obtain the adsorption parameters. Values of 890 μmol/g and 600 lit/mol were obtained for adsorption site concentration of the tin-impregnated support and equilibrium constant for Pt adsorption, respectively, for HCl concentration range of 0.1–0.3 M.

  17. Strong Arcwise Connectedness

    OpenAIRE

    Espinoza, Benjamin; Gartside, Paul; Kovan-Bakan, Merve; Mamatelashvili, Ana

    2012-01-01

    A space is `n-strong arc connected' (n-sac) if for any n points in the space there is an arc in the space visiting them in order. A space is omega-strong arc connected (omega-sac) if it is n-sac for all n. We study these properties in finite graphs, regular continua, and rational continua. There are no 4-sac graphs, but there are 3-sac graphs and graphs which are 2-sac but not 3-sac. For every n there is an n-sac regular continuum, but no regular continuum is omega-sac. There is an omega-sac ...

  18. Abortion: Strong's counterexamples fail

    DEFF Research Database (Denmark)

    Di Nucci, Ezio

    2009-01-01

    This paper shows that the counterexamples proposed by Strong in 2008 in the Journal of Medical Ethics to Marquis's argument against abortion fail. Strong's basic idea is that there are cases--for example, terminally ill patients--where killing an adult human being is prima facie seriously morally......'s scenarios have some valuable future or admitted that killing them is not seriously morally wrong. Finally, if "valuable future" is interpreted as referring to objective standards, one ends up with implausible and unpalatable moral claims....

  19. Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Liu Jing, E-mail: liujing27@mail.hust.edu.cn [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China); Cheney, Marcos A. [Department of Natural Sciences, University of Maryland Eastern Shore, Princess Anne, MD 21853 (United States); Wu Fan; Li Meng [State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2011-02-15

    A systematic theoretical study using density functional theory is performed to provide molecular-level understanding of the effects of chemical functional groups on mercury adsorption on carbonaceous surfaces. The zigzag and armchair edges were used in modeling the carbonaceous surfaces to simulate different adsorption sites. The edge atoms on the upper side of the models are unsaturated to simulate active sites. All calculations (optimizations, energies, and frequencies) were made at B3PW91 density functional theory level, using RCEP60VDZ basis set for mercury and 6-31G(d) pople basis set for other atoms. The results indicate that the embedding of halogen atom can increase the activity of its neighboring site which in turn increases the adsorption capacity of the carbonaceous surface for Hg{sup 0}. The adsorption belongs to chemisorptions, which is in good agreement with the experimental results. For the effects of oxygen functional groups, lactone, carbonyl and semiquinone favor Hg{sup 0} adsorption because they increase the neighboring site's activity for mercury adsorption. On the contrary, phenol and carboxyl functional groups show a physisorption of Hg{sup 0}, and reduce Hg capture. This result can explain the seemingly conflicting experimental results reported in the literature concerning the influence of oxygen functional groups on mercury adsorption on carbonaceous surface.

  20. Physical Adsorption of Gases on Heterogeneous Solids and Equilibrium Studies of the Pressure Swing Adsorption Process.

    Science.gov (United States)

    Lu, Xiaochun

    1990-01-01

    Adsorption isotherms of ethane, propane, and n -butane on two polystyrene adsorbents and two activated carbons were measured at 0, 25, and 40^ circC. A dynamic chromatographic experimental system was used to measure the transmission curves of gases through a packed bed. The transmission is defined as the ratio of the adsorbate concentration at the bed outlet to that at the bed inlet. A mass-balance equation was used to calculate the solid-phase concentration and the dimensionless adsorption capacity. The structural and energetic heterogeneities of microporous adsorbents were explored by means of Dubinin's Theory of Volume Filling of Micropores (TVFM) and by a modified TVFM. The structural heterogeneity of a microporous adsorbent refers to the non-uniformity of the pore sizes and pore shapes. In polystyrene adsorbents, these non -uniform pores were formed by different copolymerization of monomers; while in activated carbons, these non-uniform pores were formed in the processes of carbonization and activation. The energetic heterogeneities of a microporous adsorbent comes from the structural heterogeneity as well as from the various atoms and functional groups exposed at the pore surface, the impurities strongly bound to the surface, and the irregularities in the crystallographical structure of the surface. Dubinin's original TVFM applies well in structurally homogeneous or weakly-heterogeneous microporous activated carbons; however, fits of experimental isotherms to the Dubinin-Radushkevich equation reveal deviations for structurally -heterogeneous adsorbents. We extended Dubinin's TVFM to the case of structurally-heterogeneous adsorbents by using an overall integral isotherm equation. A gamma-function type micropore-size distribution was used and a three-parameter isotherm equation was obtained. The experimental isotherms on activated carbons were fitted well by this isotherm equation. We characterized eight different activated carbons with the three

  1. Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study.

    Science.gov (United States)

    Mukherjee, Sankha; Banwait, Avinav; Grixti, Sean; Koratkar, Nikhil; Singh, Chandra Veer

    2018-02-14

    Single-layer rhenium disulfide (ReS 2 ) is a unique material with distinctive, anisotropic electronic, mechanical, and optical properties and has the potential to be used as an anode in alkali-metal-ion batteries. In this work, first principles calculations were performed to systematically evaluate the potential of monolayer pristine and defective ReS 2 as anodes in lithium (Li)- and sodium (Na)-ion batteries. Our calculations suggest that there are several potential adsorption sites for Li and Na on pristine ReS 2 , owing to its low-symmetry structure. Additionally, the adsorption of Li and Na over pristine ReS 2 is very strong with adsorption energies of -2.28 and -1.71 eV, respectively. Interestingly, the presence of point defects causes significantly stronger binding of the alkali-metal atoms with adsorption energies in the range -2.98 to -3.17 eV for Li and -2.66 to -2.92 eV for Na. Re single vacancy was found to be the strongest binding defect for Li adsorption, whereas S single vacancy was found to be the strongest for Na. The diffusion of these two alkali atoms over pristine ReS 2 is anisotropic, with an energy barrier of 0.33 eV for Li and 0.16 eV for Na. The energy barriers associated with escaping a double vacancy and single vacancy for Li atoms are significantly large at 0.60 eV for the double-vacancy case and 0.51 eV for the single-vacancy case. Similarly, for Na, they are 0.59 and 0.47 eV, respectively, which indicates slower migration and sluggish charging/discharging. However, the diffusion energy barrier over a Re single vacancy is found to be merely 0.42 eV for a Li atom and 0.28 eV for Na. Overall, S single and double vacancies can reduce the diffusion rate by 10 3 -10 5 times for Li and Na ions, respectively. These results suggest that monolayer ReS 2 with a Re single vacancy adsorbs Li and Na stronger than pristine ReS 2 , with negligible negotiation with the charging/discharging rate of the battery, and therefore they can be used as an anode

  2. Post-adsorption process of Yb phosphate nano-particle formation by Saccharomyces cerevisiae

    Science.gov (United States)

    Jiang, MingYu; Ohnuki, Toshihiko; Tanaka, Kazuya; Kozai, Naofumi; Kamiishi, Eigo; Utsunomiya, Satoshi

    2012-09-01

    In this study, we have investigated the post-adsorption process of ytterbium (Yb) phosphate nano-particle formation by Saccharomyces cerevisiae (yeast). The yeast grown in P-rich medium were exposed to 1.44 × 10-4 mol/L Yb(III) solution for 2-120 h, and 2 months at 25 ± 1 °C at an initial pH of 3, 4, or 5, respectively. Ytterbium concentrations in solutions decreased as a function of exposure time. Field-emission scanning electron microscopy equipped with energy-dispersive X-ray spectroscopy (FESEM), transmission electron microscopy (TEM), and synchrotron-based extended X-ray absorption fine structure (EXAFS) analyses revealed that nano-sized blocky Yb phosphate with an amorphous phase formed on the yeast cells surfaces in the solutions with Yb. These nano-sized precipitates that formed on the cell surfaces remained stable even after 2 months of exposure at 25 ± 1 °C around neutral pHs. The EXAFS data revealed that the chemical state of the accumulated Yb on the cell surfaces changed from the adsorption on both phosphate and carboxyl sites at 30 min to Yb phosphate precipitates at 5 days, indicating the Yb-phosphate precipitation as a major post-adsorption process. In addition, the precipitation of Yb phosphate occurred on cell surfaces during 7 days of exposure in Yb-free solution after 2 h of exposure (short-term Yb adsorption) in Yb solution. These results suggest that the released P from the inside of yeast cells reacted with adsorbed Yb on cell surfaces, resulting in the formation of Yb precipitates, even though no P was added to the exposure solution. In an abiotic system, the EXAFS data showed that the speciation of sorbed Yb on the reference materials, carboxymethyl cellulose and Ln resin, did not change even when the Yb was exposed to P solution, without forming Yb phosphate precipitates. This result strongly suggests that the cell surface of the yeast plays an important role in the Yb-phosphate precipitation process, not only as a carrier of the

  3. MONTE CARLO SIMULATIONS OF THE ADSORPTION OF DIMERS ON STRUCTURED HETEROGENEOUS SURFACES

    Directory of Open Access Journals (Sweden)

    Abreu C.R.A.

    2001-01-01

    Full Text Available The effect of surface topography upon the adsorption of dimer molecules is analyzed by means of grand canonical ensemble Monte Carlo simulations. Heterogeneous surfaces were assumed to consist of a square lattice containing active sites with two different energies. These were distributed in three different configurations: a random distribution of isolated sites; a random distribution of grains with four high-energy sites; and a random distribution of grains with nine high-energy sites. For the random distribution of isolated sites, the results are in good agreement with the molecular simulations performed by Nitta et al. (1997. In general, the comparison with theoretical models shows that the Nitta et al. (1984 isotherm presents good predictions of dimer adsorption both on homogeneous and heterogeneous surfaces with sites having small differences in characteristic energies. The molecular simulation results also show that the energy topology of the solid surfaces plays an important role in the adsorption of dimers on solids with large differences in site energies. For these cases, the Nitta et al. model does not describe well the data on dimer adsorption on random heterogeneous surfaces (grains with one acid site, but does describe reasonably well the adsorption of dimers on more patchwise heterogeneous surfaces (grains with nine acid sites.

  4. Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

    International Nuclear Information System (INIS)

    Zhao, Jian; He, Man-Chao

    2014-01-01

    Highlights: • We investigated the adsorption of Cd, Cu, Hg, and Ni(II) on kaolinite(0 0 1) surface. • The adsorption capabilities of the kaolinite for HM atoms were Ni > Cu > Cd > Hg(II). • The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms. • The adsorption energy decreases with the coverage for Ni(II) atoms. - Abstract: Heavy metal pollution is currently of great concern because it has been recognized as a potential threat to air, water, and soil. Adsorption was one of the most popular methods for the removal of heavy metal. The adsorption of heavy metal Cd, Cu, Hg, and Ni(II) atoms on the hydroxylated (0 0 1) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics were systematically studied for a wide range of coverage Θ [from 0.11 to 1.0 monolayers (ML)] and adsorption sites. The most stable among all possible adsorption sites for Cd(II) atom was the two-fold bridge site followed by the one-fold top site, and the top site was the most favorite adsorption site for Cu and Ni(II) atoms, while the three-fold hollow site was the most stable adsorption site for Hg(II) atom followed by the two-fold bridge site. The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms, thus indicating the higher stability of surface adsorption and a tendency to the formation of adsorbate islands (clusters) with increasing the coverage. However, the adsorption energy of Ni(II) atoms decreases when increasing the coverage. The adsorption capabilities of the kaolinite clay for the heavy metal atoms were in the order of Ni > Cu > Cd > Hg(II). The other properties of the Cd, Cu, Hg, and Ni(II)/kaolinite(0 0 1) system including the different charge distribution, the lattice relaxation, and the electronic density of states were also studied and discussed in detail

  5. Prediction of Pure Component Adsorption Equilibria Using an Adsorption Isotherm Equation Based on Vacancy Solution Theory

    DEFF Research Database (Denmark)

    Marcussen, Lis; Aasberg-Petersen, K.; Krøll, Annette Elisabeth

    2000-01-01

    An adsorption isotherm equation for nonideal pure component adsorption based on vacancy solution theory and the Non-Random-Two-Liquid (NRTL) equation is found to be useful for predicting pure component adsorption equilibria at a variety of conditions. The isotherm equation is evaluated successfully...... adsorption systems, spreading pressure and isosteric heat of adsorption are also calculated....

  6. Potential Theory of Multicomponent Adsorption

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    1998-01-01

    We developed a theory of multicomponent adsorption on the basis of the potential concept originally suggested by Polanyi. The mixture is considered as a heterogeneous substance segregated in the external field emitted by the adsorbent. The same standard equation of state, with no additional fitting...... parameters, is used for the segregated and for the bulk phases. With this approach, few parameters are needed to correlate pure component adsorption isotherms. These parameters may be used to predict adsorption equilibria of multicomponent mixtures without additional adjustment. A connection between...... the potential theory and the spreading pressure concept is established, and problems of the theory consistency are studied. Numerical algorithms are suggested for evaluation of the segregated state of the mixture in the potential field of adsorption forces. Comparison with experimental data shows good agreement...

  7. 2H nuclear magnetic resonance spectroscopy of deuterium adsorption on single-walled carbon nanotubes

    Science.gov (United States)

    Shen, Kai; Pietraß, Tanja

    2004-03-01

    2H nuclear magnetic resonance (NMR) spectroscopy was employed to study the interaction between deuterated hydrogen gas and single walled carbon nanotubes before and after purification. Transmission electron micrographs revealed strong bundling of the tubes. After purification, very little amorphous carbon and no graphitic particles were present, implying that the interactions observed are truly due to the nanotubes. In the parent material, the NMR signal is dominated by interaction of hydrogen with residual metal catalyst particles. For purified material, hydrogen in the gas phase is discernible from adsorbed hydrogen. The two phases do not exchange with each other on a ms time scale. The hydrogen molecules move among different adsorption sites, presumably outer tube surfaces and interstitial channels. This process is diffusion limited in the pressure range investigated.

  8. First-principles study of the alkali earth metal atoms adsorption on graphene

    Science.gov (United States)

    Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; JinYu; Du, Yanhui; Zhang, Yajun

    2015-11-01

    Geometries, electronic structures, and magnetic properties for alkali earth metal atoms absorbed graphene have been studied by first-principle calculations. For Be and Mg atoms, the interactions between the adatom and graphene are weak van der Waals interactions. In comparison, Ca, Sr and Ba atoms adsorption on graphene exhibits strong ionic bonding with graphene. We found that these atoms bond to graphene at the hollow site with a significant binding energy and large electron transfer. It is intriguing that these adatoms may induce important changes in both the electronic and magnetic properties of graphene. Semimetal graphene becomes metallic and magnetic due to n-type doping. Detailed analysis shows that the s orbitals of these adatoms should be responsible for the arising of the magnetic moment. We believe that our results are suitable for experimental exploration and useful for graphene-based nanoelectronic and data storage.

  9. The pH-dependent adsorption of tributyltin to charcoals and soot

    International Nuclear Information System (INIS)

    Fang Liping; Borggaard, Ole K.; Marcussen, Helle; Holm, Peter E.; Bruun Hansen, Hans Christian

    2010-01-01

    Widespread use of tributyltin (TBT) poses a serious environmental problem. Adsorption by black carbon (BC) may strongly affect its behavior. The adsorption of TBT to well characterized soot and two charcoals with specific surface area in the range of 62-111 m 2 g -1 have been investigated with main focus on pH effects. The charcoals but not soot possess acidic functional groups. TBT adsorption reaches maximum at pH 6-7 for charcoals, and at pH > 6 for soot. Soot has between 1.5 and 15 times higher adsorption density (0.09-1.77 μmol m -2 ) than charcoals, but charcoals show up to 17 times higher sorption affinities than soot. TBT adsorption is successfully described by a new pH-dependent dual Langmuir model considering electrostatic and hydrophobic adsorption, and pH effects on TBT speciation and BC surface charge. It is inferred that strong sorption of the TBTOH species to BC may affect TBT toxicity. - Tributyltin adsorption to black carbon increases at increasing pH but charcoal exhibits electrostatic and hydrophobic adsorption, whereas soot only adsorbs hydrophobically.

  10. A strong comeback

    International Nuclear Information System (INIS)

    Marier, D.

    1992-01-01

    This article presents the results of a financial rankings survey which show a strong economic activity in the independent energy industry. The topics of the article include advisor turnover, overseas banks, and the increase in public offerings. The article identifies the top project finance investors for new projects and restructurings and rankings for lenders

  11. Adsorption of antibiotics on microplastics.

    Science.gov (United States)

    Li, Jia; Zhang, Kaina; Zhang, Hua

    2018-03-03

    Microplastics and antibiotics are two classes of emerging contaminants with proposed negative impacts to aqueous ecosystems. Adsorption of antibiotics on microplastics may result in their long-range transport and may cause compound combination effects. In this study, we investigated the adsorption of 5 antibiotics [sulfadiazine (SDZ), amoxicillin (AMX), tetracycline (TC), ciprofloxacin (CIP), and trimethoprim (TMP)] on 5 types of microplastics [polyethylene (PE), polystyrene (PS), polypropylene (PP), polyamide (PA), and polyvinyl chloride (PVC)] in the freshwater and seawater systems. Scanning Electron Microscope (SEM) and X-ray diffractometer (XRD) analysis revealed that microplastics have different surface characterizes and various degrees of crystalline. Adsorption isotherms demonstrated that PA had the strongest adsorption capacity for antibiotics with distribution coefficient (K d ) values ranged from 7.36 ± 0.257 to 756 ± 48.0 L kg -1 in the freshwater system, which can be attributed to its porous structure and hydrogen bonding. Relatively low adsorption capacity was observed on other four microplastics. The adsorption amounts of 5 antibiotics on PS, PE, PP, and PVC decreased in the order of CIP > AMX > TMP > SDZ > TC with K f correlated positively with octanol-water partition coefficients (Log K ow ). Comparing to freshwater system, adsorption capacity in seawater decreased significantly and no adsorption was observed for CIP and AMX. Our results indicated that commonly observed polyamide particles can serve as a carrier of antibiotics in the aquatic environment. Copyright © 2018 Elsevier Ltd. All rights reserved.

  12. Powerful greenhouse gas nitrous oxide adsorption onto intrinsic and Pd doped Single walled carbon nanotube

    International Nuclear Information System (INIS)

    Yoosefian, Mehdi

    2017-01-01

    Highlights: • Investigation of the adsorption of Nitrous oxide on SWCNT and Pd/SWCNT. • Nitrous oxide adsorbed on Pd/SWCNT system demonstrates a strong adsorption. • The Pd/SWCNT is potential sensor for the Nitrous oxide gaseous molecule detection. - Abstract: Density functional studies on the adsorption behavior of nitrous oxide (N 2 O) onto intrinsic carbon nanotube (CNT) and Pd-doped (5,5) single-walled carbon nanotube (Pd-CNT) have been reported. Introduction of Pd dopant facilitates in adsorption of N 2 O on the otherwise inert nanotube as observed from the adsorption energies and global reactivity descriptor values. Among three adsorption features of N 2 O onto CNT, the horizontal adsorption with E ads = −0.16 eV exhibits higher adsorption energy. On the other hand the Pd-CNT exhibit strong affinity toward gas molecule and would cause a huge increase in N 2 O adsorption energies. Chemical and electronic properties of CNT and Pd-CNT in the absence and presence of N 2 O were investigated. Adsorption of N 2 O gas molecule would affect the electronic conductance of Pd-CNT that can serve as a signal of gas sensors and the increased energy gaps demonstrate the formation of more stable systems. The atoms in molecules (AIM) theory and the natural bond orbital (NBO) calculations were performed to get more details about the nature and charge transfers in intermolecular interactions within adsorption process. As a final point, the density of states (DOSs) calculations was achieved to confirm previous results. According to our results, intrinsic CNT cannot act as a suitable adsorbent while Pd-CNT can be introduced as novel detectable complex for designing high sensitive, fast response and high efficient carbon nanotube based gas sensor to detect N 2 O gas as an air pollutant. Our results could provide helpful information for the design and fabrication of the N 2 O sensors.

  13. Adsorption of organic stormwater pollutants onto activated carbon from sewage sludge.

    Science.gov (United States)

    Björklund, Karin; Li, Loretta Y

    2017-07-15

    Adsorption filters have the potential to retain suspended pollutants physically, as well as attracting and chemically attaching dissolved compounds onto the adsorbent. This study investigated the adsorption of eight hydrophobic organic compounds (HOCs) frequently detected in stormwater - including four polycyclic aromatic hydrocarbons (PAHs), two phthalates and two alkylphenols - onto activated carbon produced from domestic sewage sludge. Adsorption was studied using batch tests. Kinetic studies indicated that bulk adsorption of HOCs occurred within 10 min. Sludge-based activated carbon (SBAC) was as efficient as tested commercial carbons for adsorbing HOCs; adsorption capacities ranged from 70 to 2800 μg/g (C initial  = 10-300 μg/L; 15 mg SBAC in 150 mL solution; 24 h contact time) for each HOC. In the batch tests, the adsorption capacity was generally negatively correlated to the compounds' hydrophobicity (log K ow ) and positively associated with decreasing molecule size, suggesting that molecular sieving limited adsorption. However, in repeated adsorption tests, where competition between HOCs was more likely to occur, adsorbed pollutant loads exhibited strong positive correlation with log K ow . Sewage sludge as a carbon source for activated carbon has great potential as a sustainable alternative for sludge waste management practices and production of a high-capacity adsorption material. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Adsorption of nicotine on different zeolite types, from aqueous solutions

    Directory of Open Access Journals (Sweden)

    Stošić Dušan K.

    2007-01-01

    Full Text Available The plant alkaloid, nicotine, is a strongly toxic heterocyclic compound: the lethal dose for an adult human being (40-60 mg is importantly lower in comparison with the other known poisons such as arsenic or strychni­ne. Cigarettes represent "the most toxic and addictive form of nicotine". Besides the negative effects of nicotine on public health produced by self-administration, recently another potentially very dangerous effect has been recognized: because of its miscibility with water, nicotine can be found in industrial wastewaters, and consequently, in groundwater. Therefore, the problem of nicotine removal from aqueous solutions has became an interesting topic. In this work, the removal of nicotine has been probed by adsorption on solid materials. Adsorption of nicotine on different zeolites (clinoptilolite, ZSM-5 and β zeolite and on activated carbon was investigated from aqueous solutions, at 298 K. The obtained results are presented as adsorption isotherms: the amount of adsorbed nicotine as a function of equilibrium concentration. These data were obtained from the residual amount of nicotine in the aqueous phase, by the use of UV spectroscopy. The highest amounts of adsorbed nicotine was found for activated carbon and p zeolite (~ mmol·g-1. The attempt to modify the adsorption properties of ZSM-5 zeolite has been also done: ZSM-5 was modified by ion-exchange with VIII group metal (Cu2+ and Fe3+. In addition, the adsorption of nicotine on ZSM-5 zeolite with different Si/Al ratios has been done. It has been noticed that ion-exchange did not improve the adsorption possibilities, while the adsorption was importantly lower in the case of higher silicon content in ZMS-5 structure. 13C NMR spectra were collected for suspensions formed of solid adsorbent and aqueous solution of nicotine; in this way, the part of nicotine molecule which is most probably connected with the adsorbent was recognized.

  15. Adsorption refrigeration technology theory and application

    CERN Document Server

    Wang, Ruzhu; Wu, Jingyi

    2014-01-01

    Gives readers a detailed understanding of adsorption refrigeration technology, with a focus on practical applications and environmental concerns Systematically covering the technology of adsorption refrigeration, this book provides readers with a technical understanding of the topic as well as detailed information on the state-of-the-art from leading researchers in the field. Introducing readers to background on the development of adsorption refrigeration, the authors also cover the development of adsorbents, various thermodynamic theories, the design of adsorption systems and adsorption refri

  16. ÉTUDE DU TRAITEMENT DES SILOXANES PAR ADSORPTION SUR MATÉRIAUX POREUX : APPLICATION AU TRAITEMENT DES BIOGAZ

    OpenAIRE

    Ricaurte Ortega, Deyanira

    2009-01-01

    Study of a treatment of siloxane by adsorption process into porous materials: treatment application to biogas Biogases have strong content of methane used in the production of heat or electricity. They contain more or less important quantities of siloxanes, which are forbidden for numerous uses of biogases. The possibility of siloxanes elimination by adsorption process is studied. The study in batch reactors allows us to evaluate the adsorption capacities of different materials as activated c...

  17. SeO{sub 2} adsorption on CaO surface: DFT study on the adsorption of a single SeO{sub 2} molecule

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Yaming; Zhuo, Yuqun; Lou, Yu; Zhu, Zhenwu [Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, Beijing 100084 (China); Li, Liangliang [Key Laboratory of Advanced Materials, Department of Material Science and Engineering, Tsinghua University, Beijing 100084 (China)

    2017-08-15

    Highlights: • Adsorption mechanisms of SeO{sub 2} on CaO surface under O{sub 2} were firstly studied by DFT. • The adsorption energies, bond length and electron density maps were calculated. • The electronic structure changes upon adsorption were studied. - Abstract: Selenium is a hazardous element in coal. During coal combustion, most of the selenium will convert to SeO{sub 2} in the flue gas. Ca-based adsorbents, especially CaO, have been considered as a potential sorbent to adsorb SeO{sub 2} due to its low cost. In this paper, the adsorption mechanisms of single SeO{sub 2} on CaO surface were investigated by density functional theory (DFT) calculation. Both the physisorption and chemisorption structures were determined. It has been identified that the adsorption of SeO{sub 2} on CaO surface is primarily chemisorption, while physisorption takes effects at the initial stage of the process. Under O{sub 2} atmosphere, selenate is hard to form. Most of the adsorption products are selenite. Additionally, the electron density maps were obtained to reveal the surface active sites. The partial density of states (PDOS) was calculated for analyzing the electronic structural change of SeO{sub 2} and CaO surface during adsorption. The results provide fundamental information of the adsorption process, which could be meaningful for the development of new absorbents.

  18. Adsorption of nitrogen oxides on graphene and graphene oxides: insights from density functional calculations.

    Science.gov (United States)

    Tang, Shaobin; Cao, Zexing

    2011-01-28

    The interactions of nitrogen oxides NO(x) (x = 1,2,3) and N(2)O(4) with graphene and graphene oxides (GOs) were studied by the density functional theory. Optimized geometries, binding energies, and electronic structures of the gas molecule-adsorbed graphene and GO were determined on the basis of first-principles calculations. The adsorption of nitrogen oxides on GO is generally stronger than that on graphene due to the presence of the active defect sites, such as the hydroxyl and carbonyl functional groups and the carbon atom near these groups. These active defect sites increase the binding energies and enhance charge transfers from nitrogen oxides to GO, eventually leading to the chemisorption of gas molecules and the doping character transition from acceptor to donor for NO(2) and NO. The interaction of nitrogen oxides with GO with various functional groups can result in the formation of hydrogen bonds OH⋅⋅⋅O (N) between -OH and nitrogen oxides and new weak covalent bonds C⋅⋅⋅N and C⋅⋅⋅O, as well as the H abstraction to form nitrous acid- and nitric acidlike moieties. The spin-polarized density of states reveals a strong hybridization of frontier orbitals of NO(2) and NO(3) with the electronic states around the Fermi level of GO, and gives rise to the strong acceptor doping by these molecules and remarkable charge transfers from molecules to GO, compared to NO and N(2)O(4) adsorptions on GO. The calculated results show good agreement with experimental observations.

  19. The Frontier Between Adsorption and Precipitation of Polyacrylic Acid on Calcium Carbonate Frontière entre adsorption et précipitation de l'acide polyacrylique sur le carbonate de calcium

    Directory of Open Access Journals (Sweden)

    Cabane B.

    2006-12-01

    Full Text Available Adsorption of polymers on mineral surfaces allowing colloidal stability have widespread applications in industrial processes. The binding mechanism has been quite well described on oxide surfaces. Mainly in terms of hydrogen bonds and electrostatic interactions between charged sites and polymer segments. This phenomenon has been modelized and the influence of pH. Ionic strentgh, and molecular weight can be calculated or predicted. In the case of sparingly soluble substrates such as BaSO4, CaCO3 or CaSO4, several problems arise : the difficulty for the identification of surface sites and the interference of ions coming from the material's solubility. In the case of calcite, the solubility imposes dissolved calcium ions in solution which could complex the polyelectrolyte and reduce its solubility. For that purpose, we have measured the binding energy using microcalorimetry. Microcalorimetric measurements have shown that the adsorption enthalpy is weakly enclothermic: about + 2 kj/mol. Interestingly, this value is very closed to that of calcium complexation with PANa. It is suggested that the driving force for adsorption is the net gain in entropy of the system. The microcalorimetric adsorption isotherm does not show any evidence for a strongly exothermic interaction between positive edges and negative segment of the polyion. Practically, in most cases, adsorption of polymers is calculated from the decrease of its concentration in the solution after separation of the solid by centrifugation. This procedure does not discriminate therefore between real adsorption and phase separation. To answer the question, we have performed adsorption experiments using a dialysis membrane to separate the solid particles from the solution. It has been established that in some circumstances, depending on the relative amount of calcite, calcium ions and polyelectrolyte, precipitation takes place rather than adsorption. This is especially the case at low polymer

  20. Synthesis and adsorption performance of Mg(OH)2 hexagonal nanosheet-graphene oxide composites

    Science.gov (United States)

    Liu, Mengdi; Xu, Jing; Cheng, Bei; Ho, Wingkei; Yu, Jiaguo

    2015-03-01

    A series of Mg(OH)2 hexagonal nanosheet-graphene oxide (GO) composites were synthesized through a simple hydrothermal method using magnesium nitrate and GO as precursors, sodium nitrate and sodium oxalate as additives, and sodium hydroxide and ammonia as precipitants. The as-prepared samples were characterized by X-ray diffraction, nitrogen adsorption-desorption isotherms, Raman spectroscopy, zeta potential analysis, and scanning electron microscopy (SEM). The adsorption affinity of the as-prepared samples toward congo red (CR) in water was analyzed and investigated. Results indicated that GO addition influenced the thickness, morphology, and adsorption performance of Mg(OH)2 hexagonal nanosheets. As GO concentration increased, the thickness decreased. Especially at high GO concentration (1 wt%), Mg(OH)2 hexagonal nanosheets changed into aggregated flower-like spheres. Addition of small amounts of GO also increased the adsorption capacity of Mg(OH)2. The equilibrium adsorption data of CR on the composite were further investigated by Langmuir and Freundlich models, indicating that the Langmuir model was much more suitable for the experimental data. The sample prepared with 0.5 wt% GO showed the highest adsorption capacity with 118 mg g-1. The experimental data were then fitted using pseudo-second order kinetics, suggesting that pseudo-second order kinetics could well describe the adsorption of CR on composites. Adsorption thermodynamics analysis showed that the adsorption activation energy was 29.2 kJ mol-1, suggesting that the adsorption of CR onto the samples was physical adsorption. Adsorption between the samples and CR was mainly due to the strong electrostatic attraction between them because they had opposite charges. These findings indicated that Mg(OH)2-GO composite was an effective adsorbent for the removal of CR in water.

  1. STUDY ON ADSORPTION OF Cd(II BY CHITOSAN-ALUMINA

    Directory of Open Access Journals (Sweden)

    Darjito Darjito

    2010-06-01

    Full Text Available One techniques to reduce the concentration of heavy metal Cd(II in aqueous solution is adsorption by chitosan. To modify the surface textures and expose the active binding sites, composite biosorbent has been prepared by coating chitosan onto alumina. The aims of this research were to identify the functional group of chitosan-alumina, to characterize adsorption of Cd(II by using chitosan-alumina adsorbent including optimum pH, optimum agitation time, and to determine the adsorption capacity of the adsorbent. The functional group of chitosan-alumina was identified by infrared spectrophotometer. Determination of the optimum condition was carried out at 40 ppm Cd(II, 125 rpm and 0,1 g adsorbent. Calculation of adsorpted Cd(II based on its concentration in aqueous phase before and after adsorption process. The concentrations of Cd(II in aqueous phase after adsorption process  were determined by using Atomic Absorption Spectroscopy (AAS. Identified functional groups of chitosan-alumina were -OH (3466.39 cm-1, -NH amine (1625.15 cm-1, C=O (1703.30 cm-1, and Al-O (1302.07 cm-1. The optimum pH was reached at pH 7, optimum agitation time at 15 minutes, and adsorption capacity of chitosan-alumina was 15.35 ± 0.05 mg/g.   Keywords: adsorption, chitosan-alumina, characterization of adsorption

  2. Adsorption of Pb(II) present in aqueous solution on calcium, strontium and barium hydroxy apatites

    International Nuclear Information System (INIS)

    Vilchis G, J.

    2013-01-01

    Calcium, strontium and barium hydroxy apatites were successfully synthesized by chemical precipitation method, the obtained powders were characterized by the techniques of X-ray diffraction (XRD), scanning electron microscopy (Sem), semi-quantitative elemental analysis (EDS), infrared spectroscopy (IR), and N 2 physisorption studies, complementary to these analytical techniques, was determined the surface fractal dimension (Df), and the amount of surface active sites of the materials, in order to know application as ceramic for water remediation. The ability of Pb(II) ion adsorption present in aqueous solution on the hydroxy apatites synthesized by batch type experiments was studied as a function of contact time, concentration of the adsorbate and temperature. The maximum lead adsorption efficiencies obtained were 0.31, 0.32 and 0.26 mg/g for calcium, strontium and barium hydroxy apatites respectively, achieved an equilibrium time of 20 minutes in the three solid-liquid systems studied. Experimental data were adequately adjusted at the adsorption kinetic model pseudo-second order, for the three cases. Moreover, experimental data of the strontium and calcium hydroxy apatites were adjusted to the Langmuir adsorption isotherm, indicating that the adsorption was through a monolayer, whereas barium hydroxyapatite was adjusted to the Freundlich adsorption isotherm, indicating a multilayer adsorption. The thermodynamic parameters obtained during adsorption studies as a function of temperature showed physisorption, exothermic and spontaneous processes respectively. The results showed that the calcium hydroxyapatite, strontium and barium are an alternative for the Pb(II) ion adsorption present in wastewaters. (Author)

  3. Adsorption of diuron and dichlobenil on multiwalled carbon nanotubes as affected by lead.

    Science.gov (United States)

    Chen, Guang-Cai; Shan, Xiao-Quan; Pei, Zhi-Guo; Wang, Huanhua; Zheng, Li-Rong; Zhang, Jing; Xie, Ya-Ning

    2011-04-15

    The effect of lead on the adsorption of diuron and dichlobenil on multiwalled carbon nanotubes (MWCNTs) was investigated to explore the possible application of MWCNTs for removal of both herbicides from contaminated water. The adsorption of diuron and dichlobenil on MWCNTs at pH 6 was nonlinear and fit the Polanyi-Manes model well. The adsorption of diuron and dichlobenil was closely correlated with specific surface areas and micropore volumes of MWCNTs. An increase in oxygen content of MWCNTs with same diameters and similar surface areas decreased the adsorption of diuron and dichlobenil, while increased the adsorption of lead. Micro-Fourier transform infrared spectroscopic study indicated that hydrogen bonding is a main mechanism responsible for the adsorption of diuron or dichlobenil onto MWCNTs-O. Oxygen containing groups, mainly carboxylic groups, significantly increased the adsorption of lead through the formations of outer-sphere and inner-sphere complexes, which are verified by X-ray absorption spectroscopic measurements. Oxygen containing groups and the presence of lead diminished the adsorption of diuron and dichlobenil. The suppression mechanisms of lead were ascribed to hydration and complexation of lead with carboxylic groups, which may occupy part of surface of MWCNTs-O. The large hydration shell of lead cations may intrude or shield hydrophobic and hydrophilic sites, resulting in a decreased adsorption of diuron and dichlobenil at the lead-complexed moieties. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Adsorption of UO22+ ion onto tripolyphosphate-crosslinked magnetic chitosan resin

    International Nuclear Information System (INIS)

    Chen Xiaosong; Zhou Limin; Liu Shirong

    2015-01-01

    The tripolyphosphate-crosslinked magnetic chitosan resins (TPP-MCR) were prepared at pH = 3, 8 for obtaining resins with different cross-linking degrees. The effects of the pH, the adsorption time and the initial uranium concentration on UO 2 2+ adsorption onto the TPP-MCR were investigated. The results show that the effects of pH on UO 2 2+ adsorption differ significantly with the cross-linking degree of the TPP-MCR. The analysis of FTIR indicates that the phosphate groups of the TPP-MCR are the main active sites for UO 2 2+ adsorption. The adsorption of UO 2 2+ onto TPP-MCR is endothermic and spontaneous in nature. The adsorption kinetics follows the pseudo second order equation, evidencing chemical adsorption as the rate-limiting step. The adsorption equilibrium data can be described by Langmuir isotherms with the maximum adsorption capacity of 166.7 mg/g at 293 K. The TPP-MCR loaded with UO 2 2+ can be desorbed by 0.1 mol/L HNO 3 -0.1 mol/L EDTA and reused for several cycles. (authors)

  5. Adsorptive removal of α-endosulfan from water by hydrophobic zeolites. An isothermal study.

    Science.gov (United States)

    Yonli, Arsène H; Batonneau-Gener, Isabelle; Koulidiati, Jean

    2012-02-15

    This paper deals with the removal of α-endosulfan from water over HY and steamed HBEA zeolites. Experiments were performed to understand the adsorption mechanisms of α-endosulfan on zeolites and to determine the most efficient adsorbent for the purification of water contaminated by this pesticide. The experiments exhibit that α-endosulfan was adsorbed in the micropores. In the case of HY zeolites an adsorption of α-endosulfan molecules on BrØnsted sites was pointed out, due to a preferential water adsorption in mesopores. Moreover a physisorption of α-endosulfan occurred in micropores. For steamed HBEA zeolites physisorption in micropores was pointed out as the adsorption mode. For both types of zeolites a decrease of the adsorption capacities was noticed when the acidity of zeolites increased. There was also a linear relation between the adsorption capacities of α-endosulfan and the hydrophobicity (HI) of the samples and by determining the values of HI for a type of zeolite it was possible to deduce the uptake of α-endosulfan. The HY(40) sample was the most efficient for the removal of α-endosulfan from water because of preferential adsorption of water molecules in mesopores and lower acidity. For this sample the adsorption capacity for α-endosulfan was about 833.33 mg/g where for the most effective HBEA sample (St700(3)) the adsorption capacity was about 793.65 mg/g. Copyright © 2011 Elsevier B.V. All rights reserved.

  6. Evaluation of pesticide adsorption in gas chromatographic injector and column

    Directory of Open Access Journals (Sweden)

    Gevany Paulino de Pinho

    2012-01-01

    Full Text Available Components in complex matrices can cause variations in chromatographic response during analysis of pesticides by gas chromatography. These variations are related to the competition between analytes and matrix components for adsorption sites in the chromatographic system. The capacity of the pesticides chlorpyrifos and deltamethrin to be adsorbed in the injector and chromatographic column was evaluated by constructing three isotherms and changing the column heating rate to 10 and 30 ºC min-1. By using ANCOVA to compare the slope of calibration graphs, results showed that the higher the injector temperature (310 ºC the lower the pesticide adsorption. Also, deltamethrin influenced the adsorption of chlorpyrifos on the column chromatographic.

  7. Surface chemistry of ferrihydrite: Part 2. Kinetics of arsenate adsorption and coprecipitation

    Science.gov (United States)

    Fuller, C.C.; Dadis, J.A.; Waychunas, G.A.

    1993-01-01

    The kinetics of As(V) adsorption by ferrihydrite was investigated in coprecipitation and postsynthesis adsorption experiments conducted in the pH range 7.5-9.0. In coprecipitation experiments, As(V) was present in solution during the hydrolysis and precipitation of iron. In adsorption experiments, a period of rapid (kinetics of As(V) desorption after an increase in pH were also consistent with diffusion as a rate-limiting process. Aging of pure ferrihydrite prior to As(V) adsorption caused a decrease in adsorption sites on the precipitate owing to crystallite growth. In coprecipitation experiments, the initial As(V) uptake was significantly greater than in post-synthesis adsorption experiments, and the rate of uptake was not diffusion limited because As(V) was coordinated by surface sites before crystallite growth and coagulation processes could proceed. After the initial adsorption, As(V) was slowly released from coprecipitates for at least one month, as crystallite growth caused desorption of As(V). Adsorption densities as high as 0.7 mole As(V) per mole of Fe were measured in coprecipitates, in comparison to 0.25 mole As(V) per mole of Fe in post-synthesis adsorption experiments. Despite the high Concentration of As(V) in the precipitates, EXAFS spectroscopy (Waychunas et al., 1993) showed that neither ferric arsenate nor any other As-bearing surface precipitate or solid solution was formed. The high adsorption densities are possible because the ferrihydrite particles are extremely small, approaching the size of small dioctahedral chains at the highest As(V) adsorption density. The results suggest that the solid solution model proposed by Fox (1989, 1992) for control of arsenate and phosphate concentrations in natural waters may be invalid. ?? 1993.

  8. Applicability of poorly crystalline aluminum oxide for adsorption of arsenate.

    Science.gov (United States)

    Park, Youn-Jong; Yang, Jae-Kyu; Lee, Seung-Mok; Choi, Sang-Il

    2011-01-01

    This study examined the characteristics of arsenate adsorption on poorly crystalline oxide (PCAO) which was obtained from recycling of dry sanding powders (DSP) produced during sanding and sawing process in a decorative interior company. After calcinating DSP at 550°C, poorly crystalline oxide (PCAO) was obtained as an adsorbent. From the batch adsorption experiments, arsenate was completely removed up to the concentration of 10 mg/L by PCAO. The stability of PCAO as an adsorbent was evaluated at pH 7 and found that the arsenate adsorbed on PCAO was stable for 24 h. The predominant interaction between arsenate and PCAO was thought to be a strong chemical bond by spectroscopic analysis. The arsenate adsorption behavior onto PCAO was satisfactorily simulated with MINEQL+, suggesting that arsenate formed inner-sphere complexes with the surface of PCAO by chemisorption. Meanwhile, the presence of competitive anions such as PO(4) (3-), SO(4) (2-) and CO(3) (2-) decreased somewhat the removal efficiency of arsenate and the effects of competing anions on the adsorption of arsenate were in the order of PO(4) (3-) > SO(4) (2-) > CO(3) (2-) under pH 6. The application of PCAO to the real mine drainage was also carried out. Although the adsorption of arsenic on the PCAO was slightly decreased rather than that removed from synthetic wastewater due to competitive sorption by multiple ions, it was possible to meet the national discharge standard limit with increasing adsorbent concentration.

  9. Correlations and adsorption mechanisms of aromatic compounds on a high heat temperature treated bamboo biochar

    International Nuclear Information System (INIS)

    Yang, Kun; Yang, Jingjing; Jiang, Yuan; Wu, Wenhao; Lin, Daohui

    2016-01-01

    Adsorption of aromatic compounds, including polycyclic aromatic hydrocarbons, nitrobenzenes, phenols, and anilines, on a bamboo biochar produced at 700 °C (Ba700) was investigated with the mechanism discussion by isotherm fitting using the Polanyi-theory based Dubinin–Ashtakhov (DA) model. Correlations of adsorption capacity (Q 0 ) of organic compounds with their molecular sizes and melting points, as well as correlations of adsorption affinity (E) with their solvatochromic parameters (i.e., π* and α m ), on the biochar, were developed and indicating that adsorption is captured by the pore filling mechanism and derived from the hydrophobic effects of organic compounds and the forming of π-π electron donor-acceptor (EDA) interactions and hydrogen bonding interactions of organic molecules with surface sites of the biochar. The effects of organic molecular sizes and melting points on adsorption capacity are ascribed to the molecular sieving effect and the packing efficiency of the organic molecules in the biochar pores, respectively. These correlations can be used to quantitatively estimate the adsorption of organic compounds on biochars from their commonly physicochemical properties including solvatochromic parameters, melting points and molecular cross-sectional area. The prediction using these correlations is important for assessing the unknown adsorption behaviors of new organic compounds and also helpful to guide the surface modification of biochars and make targeted selection in the environmental applications of biochars as adsorbents. - Highlights: • Adsorption of organic chemicals on biochars are captured by pore filling mechanism. • Adsorption is derived from Van der Waals force, π-π EDA and H-bonding interactions. • Adsorption capacity is negatively correlated with organic molecular sizes/melting points. • Adsorption capacity is restricted by molecular sieving effect and packing efficiency. • Adsorption affinity has a LSER with chemical

  10. Strong Electroweak Symmetry Breaking

    CERN Document Server

    Grinstein, Benjamin

    2011-01-01

    Models of spontaneous breaking of electroweak symmetry by a strong interaction do not have fine tuning/hierarchy problem. They are conceptually elegant and use the only mechanism of spontaneous breaking of a gauge symmetry that is known to occur in nature. The simplest model, minimal technicolor with extended technicolor interactions, is appealing because one can calculate by scaling up from QCD. But it is ruled out on many counts: inappropriately low quark and lepton masses (or excessive FCNC), bad electroweak data fits, light scalar and vector states, etc. However, nature may not choose the minimal model and then we are stuck: except possibly through lattice simulations, we are unable to compute and test the models. In the LHC era it therefore makes sense to abandon specific models (of strong EW breaking) and concentrate on generic features that may indicate discovery. The Technicolor Straw Man is not a model but a parametrized search strategy inspired by a remarkable generic feature of walking technicolor,...

  11. Investigation of the adsorption of amino acids on Pd(1 1 1): A density functional theory study

    International Nuclear Information System (INIS)

    James, Joanna N.; Han, Jeong Woo; Sholl, David S.

    2014-01-01

    Graphical abstract: - Highlights: • Density functional theory calculations have been performed to study the adsorption of glycine, alanine, norvaline, valine, proline, cysteine, and serine on Pd(1 1 1). • The common structural framework for the adsorption of most amino acids onto Pd(1 1 1) is in a tridentate fashion via a nitrogen atom and two oxygen atoms. • The shifts in vibrational frequencies associated with NHH and COO support the adsorption patterns of amino acids we examined. • The adsorption strength of amino acids depends on how much the molecules deform during the adsorption process. - Abstract: Density functional theory calculations have been used to study the adsorption of glycine, alanine, norvaline, valine, proline, cysteine, and serine on Pd(1 1 1). Most amino acids except cysteine adsorb onto the surface in a tridentate fashion through a nitrogen atom and both oxygen atoms. For cysteine, an additional bond is formed with the surface due to the strong affinity of the sulfur atom, resulting in a significantly larger adsorption energy. The adsorption patterns of amino acids we examined are supported by the shifts in vibrational frequencies associated with NHH and COO. The adsorption strength of amino acids depends on how much the molecules deform during the adsorption process. Understanding the adsorption of amino acids on Pd(1 1 1) provides fundamental information for future consideration of the interactions between their derivatives or more complicated biomolecules and metal surfaces

  12. Macromolecule simulation and CH4 adsorption mechanism of coal vitrinite

    Science.gov (United States)

    Yu, Song; Yan-ming, Zhu; Wu, Li

    2017-02-01

    The microscopic mechanism of interactions between CH4 and coal macromolecules is of significant practical and theoretical importance in CBM development and methane storage. Under periodic boundary conditions, the optimal energy configuration of coal vitrinite, which has a higher torsion degree and tighter arrangement, can be determined by the calculation of molecular mechanics (MM) and molecular dynamics (MD), and annealing kinetics simulation based on ultimate analysis, 13C NMR, FT IR and HRTEM. Macromolecular stabilization is primarily due to the van der Waals energy and covalent bond energy, mainly consisting of bond torsion energy and bond angle energy. Using the optimal configuration as the adsorbent, GCMC simulation of vitrinite adsorption of CH4 is conducted. A saturated state is reached after absorbing 17 CH4s per coal vitrinite molecule. CH4 is preferentially adsorbed on the edge, and inclined to gathering around the branched chains of the inner vitrinite sites. Finally, the adsorption parameters are calculated through first principle DFT. The adsorbability order is as follows: aromatic structure> heteroatom rings > oxygen functional groups. The adsorption energy order is as follows: Top graphene. However, the energy of the most preferential location is much lower than that of graphite/graphene. CH4 is more easily absorbed on the surface of vitrinite. Adsorbability varies considerably at different adsorption locations and sites on the surface of vitrinite. Crystal parameter of vitrinite is a = b = c = 15.8 Å and majority of its micropores are blow 15.8 Å, indicating that the vitrinite have the optimum adsorption aperture. It can explain its higher observed adsorption capacities for CH4 compared with graphite/graphene.

  13. Competitive Adsorption of Substrate and Solvent in Sn-Beta Zeolite During Sugar Isomerization.

    Science.gov (United States)

    van der Graaff, William N P; Tempelman, Christiaan H L; Li, Guanna; Mezari, Brahim; Kosinov, Nikolay; Pidko, Evgeny A; Hensen, Emiel J M

    2016-11-23

    The isomerization of 1,3-dihydroxyactone and d-glucose over Sn-Beta zeolite was investigated by in situ 13 C NMR spectroscopy. The conversion rate at room temperature is higher when the zeolite is dehydrated before exposure to the aqueous sugar solution. Mass transfer limitations in the zeolite micropores were excluded by comparing Sn-Beta samples with different crystal sizes. Periodic density functional theory (DFT) calculations show that sugar and water molecules compete for adsorption on the active framework Sn centers. Careful solvent selection may thus increase the rate of sugar isomerization. Consistent with this prediction, batch catalytic experiments show that the use of a co-solvent, such as tetrahydrofuran, that strongly interacts with the Sn centers suppresses glucose isomerization. On the other hand, the use of ethanol as cosolvent results in significantly higher isomerization activity in comparison with pure water because of decreased competition with glucose adsorption on zeolitic Sn sites. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Plasmons in strong superconductors

    International Nuclear Information System (INIS)

    Baldo, M.; Ducoin, C.

    2011-01-01

    We present a study of the possible plasmon excitations that can occur in systems where strong superconductivity is present. In these systems the plasmon energy is comparable to or smaller than the pairing gap. As a prototype of these systems we consider the proton component of Neutron Star matter just below the crust when electron screening is not taken into account. For the realistic case we consider in detail the different aspects of the elementary excitations when the proton, electron components are considered within the Random-Phase Approximation generalized to the superfluid case, while the influence of the neutron component is considered only at qualitative level. Electron screening plays a major role in modifying the proton spectrum and spectral function. At the same time the electron plasmon is strongly modified and damped by the indirect coupling with the superfluid proton component, even at moderately low values of the gap. The excitation spectrum shows the interplay of the different components and their relevance for each excitation modes. The results are relevant for neutrino physics and thermodynamical processes in neutron stars. If electron screening is neglected, the spectral properties of the proton component show some resemblance with the physical situation in high-T c superconductors, and we briefly discuss similarities and differences in this connection. In a general prospect, the results of the study emphasize the role of Coulomb interaction in strong superconductors.

  15. All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.

    Science.gov (United States)

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2011-08-01

    An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster.

  16. Adsorption and co-adsorption of graphene oxide and Ni(II) on iron oxides: A spectroscopic and microscopic investigation.

    Science.gov (United States)

    Sheng, Guodong; Huang, Chengcai; Chen, Guohe; Sheng, Jiang; Ren, Xuemei; Hu, Baowei; Ma, Jingyuan; Wang, Xiangke; Huang, Yuying; Alsaedi, Ahmed; Hayat, Tasawar

    2018-02-01

    Graphene oxide (GO) may strongly interact with toxic metal ions and mineral particles upon release into the soil environment. We evaluated the mutual effects between GO and Ni (Ni(II)) with regard to their adsorption and co-adsorption on two minerals (goethite and hematite) in aqueous phase. Results indicated that GO and Ni could mutually facilitate the adsorption of each other on both goethite and hematite over a wide pH range. Addition of Ni promoted GO co-adsorption mainly due to the increased positive charge of minerals and cation-π interactions, while the presence of GO enhanced Ni co-adsorption predominantly due to neutralization of positive charge and strong interaction with oxygen-containing functional groups on adsorbed GO. Increasing adsorption of GO and Ni on minerals as they coexist may thus reduce their mobility in soil. Extended X-ray absorption fine structure (EXAFS) spectroscopy data revealed that GO altered the microstructure of Ni on minerals, i.e., Ni formed edge-sharing surface species (at R Ni-Fe ∼3.2 Å) without GO, while a GO-bridging ternary surface complexes (at R Ni-C ∼2.49 Å and R Ni-Fe ∼4.23 Å) was formed with GO. These findings improved the understanding of potential fate and toxicity of GO as well as the partitioning processes of Ni ions in aquatic and soil environments. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study

    Science.gov (United States)

    Fu, Jiaqi; Song, Tielei; Liang, Xixia; Zhao, Guojun

    2018-04-01

    To understand the interaction mechanism for the oxygen adsorption on AlGaN surface, herein, we built the possible models of oxygen adsorption on Al0.25Ga0.75N (0001) surface. For different oxygen coverage, three kinds of adsorption site are considered. Then the favorable adsorption sites are characterized by first principles calculation for (2 × 2) supercell of Al0.25Ga0.75N (0001) surface. On basis of the optimal adsorption structures, our calculated results show that all the adsorption processes are exothermic, indicating that the (0001) surface orientation is active towards the adsorption of oxygen. The doping of Al is advantage to the adsorption of O atom. Additionally, the adsorption energy decreases with reducing the oxygen coverage, and the relationship between them is approximately linear. Owing to the oxygen adsorption, the surface states in the fundamental band gap are significant reduced with respect to the free Al0.25Ga0.75N (0001) surface. Moreover, the optical properties on different oxygen coverage are also discussed.

  18. Synergic mechanism of adsorption and metal-free catalysis for phenol degradation by N-doped graphene aerogel.

    Science.gov (United States)

    Ren, Xiaohua; Guo, Huanhuan; Feng, Jinkui; Si, Pengchao; Zhang, Lin; Ci, Lijie

    2018-01-01

    3D porous N-doped reduced graphene oxide (N-rGO) aerogels were synthesized by a hydrothermal reduction of graphene oxide (GO) with urea and following freeze-drying process. N-rGO aerogels have a high BET surface of 499.70 m 2 /g and a high N doping content (5.93-7.46 at%) including three kinds of N (graphitic, pyridinic and pyrrolic). Their high catalytic performance for phenol oxidation in aqueous solution was investigated by catalytic activation of persulfate (PS). We have demonstrated that N-rGO aerogels are promising metal-free catalysts for phenol removal. Kinetics studies indicate that phenol degradation follows first-order reaction kinetics with the reaction rate constant of 0.16799 min -1 for N-rGO-A(1:30). Interestingly, the comparison of direct catalytic oxidation with adsorption-catalytic oxidation experiments indicates that adsorption plays an important role in the catalytic oxidation of phenol by decreasing the phenol degradation time. Spin density and adsorption modeling demonstrates that graphitic N in N-rGO plays the most important role for the catalytic performance by inducing high positive charge densities to adjacent carbon atoms and facilitating phenol adsorption on these carbon sites. Furthermore, the activation mechanism of persulfate (PS) on N-rGO was first investigated by DFT method and PS can be activated to generate strongly oxidative radical (SO 4 · - ) by transferring electrons to N-rGO. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. Combined quantum chemistry and Monte Carlo simulation of competitive adsorption of O{sub 2} and OH on Pt surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Li, Rui, E-mail: ruililcu@gmail.com [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Li, Haibo; Xu, Shuling [Department of Chemistry, Liaocheng University, Liaocheng 252059 (China); Liu, Jifeng, E-mail: liujifeng111@gmail.com [Key Laboratory of Food Nutrition and Safety, Ministry of Education of China, Tianjin University of Science and Technology, Tianjin 300457 (China)

    2017-07-15

    Highlights: • Competitive adsorption of O{sub 2} and OH on different Pt surfaces was theoretically studied. • The adsorption energies of O{sub 2} and OH depend on the Pt surfaces and the adsorption sites. • The order of O{sub 2} adsorption efficiency was characterized. - Abstract: To obtain a microscopic explanation on the difference of oxygen reduction reaction activity on different Pt low index surfaces, we simulated competitive adsorptions of O{sub 2} and OH on four Pt low index surfaces. Firstly, all possible chemical adsorption configurations of the O{sub 2} and OH molecules on the three surfaces were acquired through density functional theory. The distribution of these configurations on the different surfaces was collected from Monte Carlo simulations. Our results demonstrated that the adsorption energy order of O{sub 2} on different surfaces was (110)(1 × 2) > (110) > (100) > (111) and that the adsorption energy order of the OH molecules on Pt surfaces was the same. Considering the competitive adsorption of O{sub 2} and OH on Pt surfaces, the final O{sub 2} adsorption efficiencies order of three surfaces was (111) > (110) > (100) > (110)(1 × 2), which was consistent with the experimental activities of oxygen reduction. Our study provided theoretical references for previous experimental studies and had important significance for the understanding of oxygen adsorption on Pt surfaces.

  20. DFT study of the structure, chemical ordering and molecular adsorption of Pd-Ir nanoalloys.

    Science.gov (United States)

    Fan, Tian-E; Demiroglu, Ilker; Hussein, Heider A; Liu, Tun-Dong; Johnston, Roy L

    2017-10-11

    The structures and surface adsorption sites of Pd-Ir nanoalloys are crucial to the understanding of their catalytic performance because they can affect the activity and selectivity of nanocatalysts. In this article, density functional theory (DFT) calculations are performed on bare Pd-Ir nanoalloys to systematically explore their stability and chemical ordering properties, before studying the adsorption of CO on the nanoalloys. First, the structural stability of 38-atom and 79-atom truncated octahedral (TO) Pd-Ir nanoalloys are investigated. Then the adsorption properties and preferred adsorption sites of CO on 38-atom Pd-Ir nanoalloys are considered. The Pd shell Ir core structure, which has the lowest energy of all the considered isomers, exhibits the highest structural stability, while the Pd core Ir shell configuration is the least stable. In addition, the adsorption strength of CO on Ir atoms is found to be greater than on Pd for Pd-Ir nanoclusters. The preferred adsorption sites of CO on pure Pd and Ir clusters are in agreement with calculations and experiments on extended Pd and Ir surfaces. In addition, d-band center and charge effects on CO adsorption strength on Pd-Ir nanoalloys are analyzed by comparison with pure clusters. The study provides a valuable theoretical insight into catalytically active Pd-Ir nanoalloys.

  1. Strong-coupling approximations

    International Nuclear Information System (INIS)

    Abbott, R.B.

    1984-03-01

    Standard path-integral techniques such as instanton calculations give good answers for weak-coupling problems, but become unreliable for strong-coupling. Here we consider a method of replacing the original potential by a suitably chosen harmonic oscillator potential. Physically this is motivated by the fact that potential barriers below the level of the ground-state energy of a quantum-mechanical system have little effect. Numerically, results are good, both for quantum-mechanical problems and for massive phi 4 field theory in 1 + 1 dimensions. 9 references, 6 figures

  2. Strong interaction and QFD

    International Nuclear Information System (INIS)

    Ebata, T.

    1981-01-01

    With an assumed weak multiplet structure for bosonic hadrons, which is consistent with the ΔI = 1/2 rule, it is shown that the strong interaction effective hamiltonian is compatible with the weak SU(2) x U(1) gauge transformation. Especially the rho-meson transforms as a triplet under SU(2)sub(w), and this is the origin of the rho-photon analogy. It is also shown that the existence of the non-vanishing Cabibbo angle is a necessary condition for the absence of the exotic hadrons. (orig.)

  3. Modeling the effect of structural details of nonionic surfactant on micellization in solution and adsorption onto hydrophobic surfaces

    NARCIS (Netherlands)

    Jodar-Reyes, A.B.; Ortega-Vinuesa, J.L.; Martin-Rodriguez, A.; Leermakers, F.A.M.

    2002-01-01

    Applying the classical one-gradient self-consistent-field (SCF) theory for adsorption and/or association, we can show that the molecular architecture of nonionic surfactants influences strongly the micellization in solution and the adsorption on solid-liquid interfaces. This is illustrated by using

  4. A study on adsorption of Pb(II), Cr(Ш) and Cu(II) from aqueous ...

    African Journals Online (AJOL)

    Peanut husk has been used in this work for removing Pb(II), Cr(Ш) and Cu(II) from aqueous solution. Batch adsorption studies were carried out under different pH, initial concentration of metal ions, interfering metal ions, time and temperature. Adsorption was poor in strongly acidic solution but was improved in alkaline ...

  5. A biological oil adsorption filter

    International Nuclear Information System (INIS)

    Pasila, A.

    2005-01-01

    A new oil adsorption method called adsorption filtration (AF) has been developed. It is a technology where by oil residues can be cleaned from water by running it through a simple filter made from freeze treated, dried, milled and then fragmented plant material. By choosing suitable plants and fragmentation sizes it is possible to produce filters, which pass water but adsorb oil. The aim of this study was to investigate the possibilities of manufacturing oil adsorbing filter materials from reed canary grass (Phalaris arundinacea), flax (Linum usitatissimum L.) or hemp fibre (Cannabis sativa L.). The oil (80 ml) was mixed with de-ionised water (200 ml) and this mixture was filtered through 10 or 20 g adsorption filters. Fine spring harvested hemp fibre (diameter less than 1 mm) and reed canary grass fragments adsorb 2-4 g of oil per gram of adsorption material compared to 1-3 g of water. Adsorption filtration is thus a novel way of gathering spilled oil in shallow coastal waters before the oil reaches the shore. (author)

  6. A biological oil adsorption filter

    Energy Technology Data Exchange (ETDEWEB)

    Pasila, A. [University of Helsinki (Finland). Dept. of Agricultural Engineering and Household Technology

    2005-12-01

    A new oil adsorption method called adsorption filtration (AF) has been developed. It is a technology where by oil residues can be cleaned from water by running it through a simple filter made from freeze treated, dried, milled and then fragmented plant material. By choosing suitable plants and fragmentation sizes it is possible to produce filters, which pass water but adsorb oil. The aim of this study was to investigate the possibilities of manufacturing oil adsorbing filter materials from reed canary grass (Phalaris arundinacea), flax (Linum usitatissimum L.) or hemp fibre (Cannabis sativa L.). The oil (80 ml) was mixed with de-ionised water (200 ml) and this mixture was filtered through 10 or 20 g adsorption filters. Fine spring harvested hemp fibre (diameter less than 1 mm) and reed canary grass fragments adsorb 2-4 g of oil per gram of adsorption material compared to 1-3 g of water. Adsorption filtration is thus a novel way of gathering spilled oil in shallow coastal waters before the oil reaches the shore. (author)

  7. A biological oil adsorption filter.

    Science.gov (United States)

    Pasila, Antti

    2004-12-01

    A new oil adsorption method called adsorption filtration (AF) has been developed. It is a technology where by oil residues can be cleaned from water by running it through a simple filter made from freeze treated, dried, milled and then fragmented plant material. By choosing suitable plants and fragmentation sizes it is possible to produce filters, which pass water but adsorb oil. The aim of this study was to investigate the possibilities of manufacturing oil adsorbing filter materials from reed canary grass (Phalaris arundinacea), flax (Linum usitatissimum L.) or hemp fibre (Cannabis sativa L.). The oil (80 ml) was mixed with de-ionised water (200 ml) and this mixture was filtered through 10 or 20 g adsorption filters. Fine spring harvested hemp fibre (diameter less than 1 mm) and reed canary grass fragments adsorb 2-4 g of oil per gram of adsorption material compared to 1-3 g of water. Adsorption filtration is thus a novel way of gathering spilled oil in shallow coastal waters before the oil reaches the shore.

  8. Strong Coupling Holography

    CERN Document Server

    Dvali, Gia

    2009-01-01

    We show that whenever a 4-dimensional theory with N particle species emerges as a consistent low energy description of a 3-brane embedded in an asymptotically-flat (4+d)-dimensional space, the holographic scale of high-dimensional gravity sets the strong coupling scale of the 4D theory. This connection persists in the limit in which gravity can be consistently decoupled. We demonstrate this effect for orbifold planes, as well as for the solitonic branes and string theoretic D-branes. In all cases the emergence of a 4D strong coupling scale from bulk holography is a persistent phenomenon. The effect turns out to be insensitive even to such extreme deformations of the brane action that seemingly shield 4D theory from the bulk gravity effects. A well understood example of such deformation is given by large 4D Einstein term in the 3-brane action, which is known to suppress the strength of 5D gravity at short distances and change the 5D Newton's law into the four-dimensional one. Nevertheless, we observe that the ...

  9. MATHEMATICAL MODELING OF BATCH ADSORPTION OF MANGANESE ONTO BONE CHAR

    Directory of Open Access Journals (Sweden)

    M. E. Maria

    Full Text Available Abstract The present study investigated the dynamics of batch adsorption of manganese onto bone char by using two distinct mathematical formulations: the diffusion model and the shrinking core model. Both models assumed spherical particles and adequately described the transient behavior of metal adsorption under changing operating conditions. Comparatively, the diffusion model described the manganese adsorption better at distinct particle sizes even when small particles were used (dp ≤ 0.147 mm; the shrinking core model proved to be more reliable when larger adsorbent particles were used (dp > 0.147 mm, and it described experimental data better at changing solid-liquid ratios. Manganese adsorption was favored when: (i smaller adsorbing particles were used due to the increase in the contact area and easier access to reacting sites of the char; however, such an effect proved to be limited to dp ≤ 0.147 mm, and (ii higher solid-liquid ratios were used due to the increase in the available reacting sites. External and intraparticle mass transfer dependences on particle size and solid-liquid ratio were also investigated, and results corroborated with prior investigations found in the literature.

  10. Aluminum nitride graphene for DMMP nerve agent adsorption and detection

    International Nuclear Information System (INIS)

    Darvish Ganji, Masoud; Dalirandeh, Zeinab; Khosravi, Azadeh; Fereidoon, A.

    2014-01-01

    Using ab initio van der Waals density functional (vdW-DF) calculations, we investigate the adsorption of DMMP nerve agent on graphene, BN and AlN graphenes, involving full geometry optimization. Several active sites for both the interacting systems were considered in the adsorption process. The detailed analysis of the structural and electronical properties of energetically favorable configurations is carried out. The results show that adsorption of DMMP molecule on the Al site of the AlN graphene is energetically preferable. The calculated binding energy and equilibrium distance are about −0.74 eV (−72.34 kJ mol −1 ) and 2.035 Å, respectively, accompanying with charge transfer of 0.23 e. In addition, the P–O bond is rather significantly elongated when DMMP is adsorbed on AlN graphene. Compared to carbon graphene or BN graphene, the AlN graphene has stronger interaction with the DMMP molecule and can provide more sensitive signal for a single DMMP molecule. In particular, the semiconducting AlN graphene would become metallic after adsorption DMMP. Consequently, the AlN graphene is a promising candidate for the DMMP sensing and detection. Our ab initio vdW-DF findings present evidence for a rational benchmark for the applicability of the AlN graphene for DMMP adsorption and detection. - Highlights: • Ab initio vdW-DF calculations were used for interaction of DMMP with various types of graphene. • Full structural optimization was performed for several possible active sites. • Electronic structure of the energetically favorable complexes was analyzed. • First-principles calculations showed that AlN graphene is a very promising candidate for DMMP sensing and detection

  11. Simultaneous adsorption/desorption of quaternary ammonium herbicides by acid vineyard soils

    Science.gov (United States)

    Conde Cid, Manuel; Paradelo Núñez, Remigio; Fernández Calviño, David; Nóvoa Muñoz, Juan Carlos; Arias Estévez, Manuel

    2017-04-01

    Competitive adsorption and desorption of three quaternary ammonium herbicides (paraquat, diquat, and difenzoquat) have been studied in four sandy-loam acid vineyard soils from NW Spain and Portugal. The soils present organic matter contents between 3 and 48 g kg-1 and copper contents ranging from 25 to 107 mg kg-1. Adsorption has been studied under equilibrium conditions in batch experiments, and kinetics were studied in a stirred-flow chamber. Adsorption and desorption followed a Freundlich model and kinetics were well described by the pseudo-first-order model. The retention capacity for the pesticides by the four soils followed the sequence: paraquat > diquat > difenzoquat. The different adsorption capacities of each soil were not related to pH, clay or organic matter contents, as could be expected, but rather to soil copper content. The results show that competition with copper for adsorption sites is an important factor in quaternary ammonium herbicides retention in soils with these characteristics.

  12. Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

    Science.gov (United States)

    Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

    2018-01-01

    The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

  13. Carbon dioxide adsorption in chemically activated carbon from sewage sludge.

    Science.gov (United States)

    de Andrés, Juan Manuel; Orjales, Luis; Narros, Adolfo; de la Fuente, María del Mar; Encarnación Rodríguez, María

    2013-05-01

    In this work, sewage sludge was used as precursor in the production of activated carbon by means of chemical activation with KOH and NaOH. The sludge-based activated carbons were investigated for their gaseous adsorption characteristics using CO2 as adsorbate. Although both chemicals were effective in the development of the adsorption capacity, the best results were obtained with solid NaOH (SBA(T16)). Adsorption results were modeled according to the Langmuir and Freundlich models, with resulting CO2 adsorption capacities about 56 mg/g. The SBA(T16) was characterized for its surface and pore characteristics using continuous volumetric nitrogen gas adsorption and mercury porosimetry. The results informed about the mesoporous character of the SBA(T16) (average pore diameter of 56.5 angstroms). The Brunauer-Emmett-Teller (BET) surface area of the SBA(T16) was low (179 m2/g) in comparison with a commercial activated carbon (Airpel 10; 1020 m2/g) and was mainly composed of mesopores and macropores. On the other hand, the SBA(T16) adsorption capacity was higher than that of Airpel 10, which can be explained by the formation of basic surface sites in the SBA(T16) where CO2 experienced chemisorption. According to these results, it can be concluded that the use of sewage-sludge-based activated carbons is a promising option for the capture of CO2. Adsorption methods are one of the current ways to reduce CO2 emissions. Taking this into account, sewage-sludge-based activated carbons were produced to study their CO2 adsorption capacity. Specifically, chemical activation with KOH and NaOH of previously pyrolyzed sewage sludge was carried out. The results obtained show that even with a low BET surface area, the adsorption capacity of these materials was comparable to that of a commercial activated carbon. As a consequence, the use of sewage-sludge-based activated carbons is a promising option for the capture of CO2 and an interesting application for this waste.

  14. Phosphorus adsorption parameters in relation to soil characteristics

    International Nuclear Information System (INIS)

    Mehmood, A.; Akther, M.S.; Hayat, R.; Memon, M.

    2010-01-01

    Understanding of soil phosphorus (P) adsorption chemistry is essential for evolving best fertilizer management practices aimed at enhancing fertilizer P use efficiency and environment quality. Soil chemical parameters which govern P adsorption maxima and binding strength in calcareous and non-calcareous soils were determined. Five soils representing three different parent materials i.e. mixed mineralogy alluvium, loess and non calcareous sandstone were sampled at genetic horizons in each profile. Phosphorus adsorption isotherm was developed for each of the 32 soil samples by equilibration of two g air dry soil with 0 to 4000 mgl/sup -1/ (0 to 125 mM) P in 20 ml of 10 mM KCI; and fitted to Langmuir and Freundlich equations. The chemical parameters i.e. pH, CaCO/sub 3/, total and dissolved organic carbon, exchangeable calcium, dithionite extractable iron (Fe/sub d/) and aluminum (AI/sub d/), oxalate extractable iron (Fe/sub o/) and aluminum (Al/sub o/) and as a test for plant available P extractable with NaHCO/sub 3/ were determined. The Fruendlich equation, an empirical relation between adsorbed and solution P, fitted the adsorption isotherms better than the Langmuir equation which relates adsorption to solid surface coverage by adsorbate. Adsorption maxima at low affinity sites positively correlated with soil CaCO/sub 3/ due to precipitation as Ca-P and to extractable iron oxide; and the binding strength of high affinity (kJ sites correlated positively with soil Fe/sub d/, Al/sub o/, AI/sub d/, and crystalline iron oxide (Fe/sub d/-Fe/sub o/) contents. The Freundlich parameter b/sub r/, adsorption exponent which signifies sorption intensity also positively correlated with soil Fe/sub d/, Fe/sub cr/ and Aid contents. Phosphorus adsorption at its low concentration in equilibrium solution seems to be governed by soil iron oxides and precipitation as Ca-P is important only at high P concentration, less frequently achieved in farm fields. (author)

  15. Interaction of silver nanoparticles (SNPs) with bacterial extracellular proteins (ECPs) and its adsorption isotherms and kinetics

    International Nuclear Information System (INIS)

    Khan, S. Sudheer; Srivatsan, P.; Vaishnavi, N.; Mukherjee, Amitava; Chandrasekaran, N.

    2011-01-01

    Highlights: → Bacterial extracellular proteins stabilize the silver nanoparticles. → Adsorption process varies with pH and salt concentration of the interaction medium. → Adsorption process was strongly influenced by surface charge. → Adsorption equilibrium isotherms was fitted well by the Freundlich model. → Kinetics of adsorption was fitted by pseudo-second-order. -- Abstract: Indiscriminate and increased use of silver nanoparticles (SNPs) in consumer products leads to the release of it into the environment. The fate and transport of SNPs in environment remains unknown. We have studied the interaction of SNPs with extracellular protein (ECP) produced by two environmental bacterial species and the adsorption behavior in aqueous solutions. The effect of pH and salt concentrations on the adsorption was also investigated. The adsorption process was found to be dependent on surface charge (zeta potential). The capping of SNPs by ECP was confirmed by Fourier transform infrared spectroscopy and X-ray diffraction. The adsorption of ECP on SNPs was analyzed by Langmuir and Freundlich models, suggesting that the equilibrium adsorption data fitted well with Freundlich model. The equilibrium adsorption data were modeled using the pseudo-first-order and pseudo-second-order kinetic equations. The results indicated that pseudo-second-order kinetic equation would better describe the adsorption kinetics. The capping was stable at environmental pH and salt concentration. The destabilization of nanoparticles was observed at alkaline pH. The study suggests that the stabilization of nanoparticles in the environment might lead to the accumulation and transport of nanomaterials in the environment, and ultimately destabilizes the functioning of the ecosystem.

  16. Preparation of crosslinked poly (acryloyloxyethyltrimethyl ammonium chloride) microsphere and its adsorption and mechanism towards shikimic acid.

    Science.gov (United States)

    Men, Jiying; Wang, Ruixin; Li, Huan; Li, Xinyan; Yang, Shanshan; Liu, Haisi; Gao, Baojiao

    2017-02-01

    Shikimic acid (SA) is a key raw material for the synthesis of the antiviral drug, but its extraction and separation from plants is still limited. Crosslinked poly (acryloyloxyethyltrimethyl ammonium chloride, DAC) microspheres were synthesized via inverse-phase suspension polymerization. In the synthesizing, N,N'-methylene bisacrylamide (MBA) was used as crosslinker, cyclohexane as dispersed medium and span-60 as dispersants, obtaining CPDAC gel microspheres. The effect of polymerization condition on balling performance and the characteristics of CPDAC were examined. The adsorption properties of CPDAC towards SA were mainly explored and the data of adsorption isotherm were analyzed by using Langmuir, Freundlich, Temkin, Sips and Toth models. Furthermore, the adsorption mechanism was analyzed in depth, and the adsorption thermodynamics was also investigated. The results show that in order to prepare CPDAC, water phase must be added dropwise to oil phase, and the volume ratio of oil-water is more than 2:1. The mean diameter of CPDAC decreases with increasing span-60 and accelerating agitating rate. The strong electrostatic interaction is formed between quaternary ammonium nitrogen of CPDAC and COO - of SA. The adsorption kinetic data is fitted well with pseudo-first-order model. The adsorption ability is higher in aqueous water than ethanol, reaching 108mg/g, and Toth model is more suitable for describing the actual adsorption process. The adsorption of CPDAC towards SA is dependent on the pH value of the medium. The adsorption process is exothermic, the adsorption amount decreases with the increase of temperature, and the process is driven by enthalpy. The adsorption amount decreases with the increase of salinity. The reusability of CPDAC towards SA can keep 86.1% at the sixth cycle. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Adsorption of Hydrogen and Potassium on GaAs(110) Studied by Time-of-Flight Scattering and Recoiling Spectrometry

    International Nuclear Information System (INIS)

    Gayone, J.E.

    2000-01-01

    function of the exposure indicate that the initial strong decrease in the rate of unrelaxation is mainly a /consequence of the variation of the sticking coefficient. Below 100 L, most of the H atoms participate in the unrelaxation process. However, above 500 L, it is necessary to increase strongly the H coverage to produce small changes in the atomic structure of the surface. The measurements of the As and Ga direct recoils intensities change with the incident direction of the projectile in accordance with the crystallographic structure of the surface. On the other hand, the H recoil intensity is almost independent of the crystallographic sample orientation, indicating that an important fraction of the H atoms are not adsorbed in well ordered sites.Measurements as a function of the sample temperature show a continuous decrease of the H DR intensity for both low and high exposures. The combined results of forward recoiled atom and scattered projectile intensities suggest that an important fraction of the adsorbed H atoms is not bonded in a well ordered layer and may be forming molecules since the beginning of the adsorption process. The adsorption of K on GaAs(110) is mainly studied by DRS. The analysis of K direct recoil intensity indicates that at room temperature, the adsorption of K saturates at 0.5 ML, which corresponds to an atom density of ∼ 4.4x10 1 4 at/cm 2 . The adsorption process proceeds in two stages, which depend on the K coverage (Θ (K)). At low coverages, Θ (K)<0.1 ML, the K atoms are adsorbed exclusively on the [001] Ga rows and close to the sites of a new As layer, with a local crystallographic order. At high coverages the K atoms start to adsorb also along the As rows, although with a lower probability than on the Ga rows. At saturation, the K layer does not form an ordered structure. The dependence of the direct-recoil ion fractions on the K coverage is consistent with the structural information obtained from the analysis of the total recoiled

  18. LIGO: The strong belief

    CERN Multimedia

    Antonella Del Rosso

    2016-01-01

    Twenty years of designing, building and testing a number of innovative technologies, with the strong belief that the endeavour would lead to a historic breakthrough. The Bulletin publishes an abstract of the Courier’s interview with Barry Barish, one of the founding fathers of LIGO.   The plots show the signals of gravitational waves detected by the twin LIGO observatories at Livingston, Louisiana, and Hanford, Washington. (Image: Caltech/MIT/LIGO Lab) On 11 February, the Laser Interferometer Gravitational-Wave Observatory (LIGO) and Virgo collaborations published a historic paper in which they showed a gravitational signal emitted by the merger of two black holes. These results come after 20 years of hard work by a large collaboration of scientists operating the two LIGO observatories in the US. Barry Barish, Linde Professor of Physics, Emeritus at the California Institute of Technology and former Director of the Global Design Effort for the Internat...

  19. Methane adsorption on the surface of a model of shale: A density functional theory study

    International Nuclear Information System (INIS)

    Zhu, Yuan-qiang; Su, Hong; Jing, Ya; Guo, Jianchun; Tang, Junlei

    2016-01-01

    Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol −1 . • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH 4 ) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol −1 at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.

  20. Phosphorus adsorption onto clay minerals and iron oxide with consideration of heterogeneous particle morphology.

    Science.gov (United States)

    Fang, Hongwei; Cui, Zhenghui; He, Guojian; Huang, Lei; Chen, Minghong

    2017-12-15

    Particle morphology plays an important role in solid-water interface adsorption, which affects the fate and behavior of phosphorus (P) in rivers and lakes and the resulting eutrophication. In this paper, three minerals including kaolinite, montmorillonite and hematite were considered to investigate the contributions of particle morphology to P adsorption using adsorption experiments and microscopic examinations. The Taylor expansion method is applied to quantitatively characterize the heterogeneity of surface morphology. The results reveal that local concave or convex micro-morphology characterized by the second order term of Taylor expansion F 2 , can affect the local adsorption capacity due to its effect on the distribution of surface charge and reactive sites. Moreover, the adsorbed P at different F 2 here fits to a Weibull distribution, which can further define the representative average adsorption onto individual particles. A weighted average morphology factor F 2a is derived to characterize the surface heterogeneity, and correlated with average P adsorption of particular mineral particles. In addition, the Sips model can successfully fit the experimental data of different minerals, and the heterogeneity parameters γ and adsorption capacity Q m in the model are proved to be functions with the basic mineral properties, including particle size, surface site density and morphology characterization as well. It is concluded that the complex surface morphology plays a significant role in particle adsorption and the morphological role need to be considered in the adsorption model in order to better describe the adsorption in system with heterogeneous solid surface. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. The Adsorption of Cd(II on Manganese Oxide Investigated by Batch and Modeling Techniques

    Directory of Open Access Journals (Sweden)

    Xiaoming Huang

    2017-09-01

    Full Text Available Manganese (Mn oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R2 > 0.999. The adsorption of Cd(II on Mn oxide significantly decreased with increasing ionic strength at pH < 5.0, whereas Cd(II adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II on Mn oxide at pH < 5.0 and pH > 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by ion exchange sites (X2Cd at low pH and inner-sphere surface complexation sites (SOCd+ and (SO2CdOH− species at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water–mineral interface.

  2. The Adsorption of Cd(II) on Manganese Oxide Investigated by Batch and Modeling Techniques.

    Science.gov (United States)

    Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong; Pan, Min

    2017-09-28

    Manganese (Mn) oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II) on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II) concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R² > 0.999). The adsorption of Cd(II) on Mn oxide significantly decreased with increasing ionic strength at pH adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II) on Mn oxide at pH 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II) calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II) on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by ion exchange sites (X₂Cd) at low pH and inner-sphere surface complexation sites (SOCd⁺ and (SO)₂CdOH - species) at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water-mineral interface.

  3. Metal-polymer interfaces studied with adsorption microcalorimetry and photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bebensee, Fabian

    2010-06-21

    The interface formation between calcium and two different semiconducting, ?-conjugated polymers, namely poly(3-hexylthiophene) (P3HT) and poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-(1-cyanovilylene)phenylene] (CN-MEH-PPV), was investigated using adsorption microcalorimetry, low energy ion scattering spectroscopy (LEIS), atomic beam scattering and X-ray photoelectron spectroscopy. In addition to the interface formation on pristine, i.e., untreated polymer surfaces, the influence of electron irradiation prior to calcium deposition and the effect of dosing calcium at a low substrate temperature was studied. The reactive site for the interaction of calcium atoms impinging on a pristine P3HT surface appears to be the sulfur in the thiophene ring, as is concluded from a combination of XPS, adsorption calorimetry and theory results. The interaction, in fact, is strong enough that the sulfur atoms abstracted from the thiophene ring under formation of calcium sulfide with an overall reaction energy of this process of 405 kJ per mol. Quantitative evaluation of XPS data reveal that the depth up to which Ca atoms react with sulfur in the polymer is 3 nm, irrespective of increasing the amount of Ca dosed onto the substrate. A closed layer of Ca is only formed at a Ca coverage exceeding 11 ML, as suggested by LEIS. Irradiation of P3HT with electrons with a kinetic energy of 100 eV results in dehydrogenation of the hexyl side chains and formation of new C=C double bonds. This in turn results in a higher initial sticking probability of 0.63 for Ca, while no other significant changes could be observed: XPS indicates that the thiophene rings remain intact and the measured heat of adsorption is the same as observed for the deposition of Ca on pristine P3HT. Dosing Ca onto P3HT held at low temperature (130 K) is found to result in a very low saturation thickness of the reacted layer of approximately 0.3 nm. Upon warming the sample up to room temperature, the thickness of the reacted layer

  4. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

    Science.gov (United States)

    Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

    2018-03-01

    We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollow site with the sulfur atom lying close to a top site. Furthermore, we examine several electronic and geometric properties of the adsorbate including charge transfer, modification of the d-band, adsorption energy, tilt angle, and adsorption height. For the coinage metals PBE gives the lowest adsorption energy. For reactive transition metal substrates, revPBE-vdW and rPW86-vdW2 give lower adsorption energies than PBE.

  5. Enhanced bio-recalcitrant organics removal by combined adsorption and ozonation.

    Science.gov (United States)

    Merle, T; Pic, J S; Manero, M H; Debellefontaine, H

    2009-01-01

    Removal of bio-recalcitrant and toxic compounds from wastewaters has been a major objective of industrial manufacturers for a few years. Due to the potential risk toward public health, regulations are becoming increasingly strict and classical treatments like biological treatments are not efficient. Other techniques such as incineration, oxidation or adsorption provide higher levels of removal but with a high energy and capital cost. A coupled process involving adsorption and oxidation is studied. Four adsorbents are tested and compared according to two objectives, their adsorption capacity and their capability to decompose ozone into powerful hydroxyl radicals. Two model compounds were chosen: 2,4-dichlorophenol and nitrobenzene. Experimental results allow comparing coupled process with results obtained during ozonation alone. Zeolite (Faujasite Y) gave disappointing results in term of both adsorption kinetics and ozone decomposition. On the contrary, activated carbons showed fast adsorptions and important capabilites to decompose ozone into radicals, almost in nitrobenzene experiments. S-23 activated carbon proved to be the most interesting adsorbent for better mechanical and chemical stabilities over time. Sequential adsorption/ozonation experiments were conducted, showing a strong loss of adsorption efficiency after the first operation, but the positive point is that the adsorption capacity remains almost constant during further cycles.

  6. Adsorption of Methylene Blue, Bromophenol Blue, and Coomassie Brilliant Blue by α-chitin nanoparticles

    Directory of Open Access Journals (Sweden)

    Solairaj Dhananasekaran

    2016-01-01

    Full Text Available Expelling of dyestuff into water resource system causes major thread to the environment. Adsorption is the cost effective and potential method to remove the dyes from the effluents. Therefore, an attempt was made to study the adsorption of dyestuff (Methylene Blue (MB, Bromophenol Blue (BPB and Coomassie Brilliant Blue (CBB by α-chitin nanoparticles (CNP prepared from Penaeus monodon (Fabricius, 1798 shell waste. On contrary to the most recognizable adsorption studies using chitin, this is the first study using unique nanoparticles of ⩽50 nm used for the dye adsorption process. The results showed that the adsorption process increased with increase in the concentration of CNP, contact time and temperature with the dyestuff, whereas the adsorption process decreased with increase in the initial dye concentration and strong acidic pH. The results from Fourier transform infrared (FTIR spectroscopy confirmed that the interaction between dyestuff and CNP involved physical adsorption. The adsorption process obeys Langmuir isotherm (R2 values were 0.992, 0.999 and 0.992 for MB, BPB and CBB, and RL value lies between 0 and 1 for all the three dyes and pseudo second order kinetics (R2 values were 0.996, 0.999 and 0.996 for MB, BPB and CBB more effectively. The isotherm and kinetic models confirmed that CNP can be used as a suitable adsorbent material for the removal of dyestuff from effluents.

  7. Inter-row Adsorption Configuration and Stability of Threonine Adsorbed on the Ge(100) Surfaces

    International Nuclear Information System (INIS)

    Lee, Myungjin; Park, Youngchan; Jeong, Hyuk; Lee, Hangil

    2013-01-01

    The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation

  8. Adsorption of hydrophobically end-capped poly(ethylene glycol) on cellulose.

    Science.gov (United States)

    Holappa, Susanna; Kontturi, Katri S; Salminen, Arto; Seppälä, Jukka; Laine, Janne

    2013-11-12

    Adsorption of poly(ethylene glycol), hydrophobically end-capped with octadecenylsuccinic anhydride (OSA-PEG-OSA), on an ultrathin film of cellulose has been studied by quartz crystal microbalance with dissipation monitoring (QCM-D) and atomic force microscopy (AFM). Normally, PEG does not adsorb on cellulosic surfaces, but the use of the telechelic hydrophobic modification was found to promote adsorption. The influence of the conformation of the polymer in solution prior to adsorption and the subsequent properties of the adsorbed layer were investigated. The adsorption experiments were done at concentrations below and above the critical association concentration. The adsorption of OSA-PEG-OSA on cellulose was observed to occur in four distinct stages. Because of the amphiphilic nature of cellulose, further adsorption experiments were performed on hydrophobic (polystyrene) and hydrophilic (silica) model substrates to illuminate the contribution of hydrophobic and hydrophilic factors in the adsorption phenomenon. As expected, the kinetics and the mechanism of adsorption were strongly dependent on the chemical composition of the substrate.

  9. Equilibrium, kinetic and thermodynamic study of cesium adsorption onto nanocrystalline mordenite from high-salt solution.

    Science.gov (United States)

    Lee, Keun-Young; Park, Minsung; Kim, Jimin; Oh, Maengkyo; Lee, Eil-Hee; Kim, Kwang-Wook; Chung, Dong-Yong; Moon, Jei-Kwon

    2016-05-01

    In this study, the equilibrium, kinetics and thermodynamics of cesium adsorption by nanocrystalline mordenite were investigated under cesium contamination with high-salt solution, simulating the case of an operation and decommissioning of nuclear facilities or an accident during the processes. The adsorption rate constants were determined using a pseudo second-order kinetic model. The kinetic results strongly demonstrated that the cesium adsorption rate of nano mordenite is extremely fast, even in a high-salt solution, and much faster than that of micro mordenite. In the equilibrium study, the Langmuir isotherm model fit the cesium adsorption data of nano mordenite better than the Freundlich model, which suggests that cesium adsorption onto nano mordenite is a monolayer homogeneous adsorption process. The obtained thermodynamic parameters indicated that the adsorption involved a very stable chemical reaction. In particular, the combination of rapid particle dispersion and rapid cesium adsorption of the nano mordenite in the solution resulted in a rapid and effective process for cesium removal without stirring, which may offer great advantages for low energy consumption and simple operation. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. Adsorption of glycerol, monoglycerides and diglycerides present in biodiesel produced from soybean oil.

    Science.gov (United States)

    Vasques, Erika de Castro; Tavares, Célia R Granhen; Yamamoto, Carlos Itsuo; Mafra, Marcos Rogério; Igarashi-Mafra, Luciana

    2013-01-01

    The most common methods currently used for the removal of waste glycerol, monoglycerides and diglycerides remaining after phase separation during biodiesel production involve wet processes. These procedures are not environmentally viable because they require large volumes of water and thus generate significant quantities of effluent. In this study, adsorption was employed to replace this purification step. Some commercial activated carbons were tested along with adsorbents chemically modified with HNO3. A kinetics study was conducted at 30 degrees C and adsorption isotherms were obtained at 20 degrees C, 30 degrees C and 40 degrees C. The results indicated that the adsorption of glycerol increased with the use of chemically-modified activated carbon, showing that pH has a strong influence on glycerol adsorption. The pseudo-first-order kinetic model provided the best fit with the experimental data for the monoglycerides while the pseudo-second-order model showed a better fit for the glycerol and diglycerides. The Freundlich model had the best fit with experimental data on the adsorption equilibrium for all temperatures. The thermodynamic study indicated that the adsorption process is endothermic and thus adsorption is favoured by increasing the temperature. The adsorption process using chemically-modified activated carbon was therefore very effective for the removal of waste glycerol resulting from biodiesel production, which is of considerable significance given the legal limits imposed.

  11. Theoretical insight of adsorption cooling

    KAUST Repository

    Chakraborty, Anutosh

    2011-06-03

    This letter proposes and presents a thermodynamic formulation to calculate the energetic performances of an adsorption cooler as a function of pore widths and volumes of solid adsorbents. The simulated results in terms of the coefficient of performance are validated with experimental data. It is found from the present analysis that the performance of an adsorption cooling device is influenced mainly by the physical characteristics of solid adsorbents, and the characteristics energy between the adsorbent-adsorbate systems. The present study confirms that there exists a special type of silicagel having optimal physical characteristics that allows us to obtain the best performance.

  12. Adsorption of sulfonamides to demineralized pine wood biochars prepared under different thermochemical conditions

    International Nuclear Information System (INIS)

    Xie, Mengxing; Chen, Wei; Xu, Zhaoyi; Zheng, Shourong; Zhu, Dongqiang

    2014-01-01

    The main objective of this study was to understand the key factors and mechanisms controlling adsorption of sulfonamides to biochars. Batch adsorption experiments were performed for sulfamethoxazole and sulfapyridine to three pine-wood biochars prepared under different thermochemical conditions: pyrolysis at 400 °C (C400) and 500 °C (C500), and pyrolysis at 500 °C followed with hydrogenation (C500-H). For both sulfonamides, the adsorbent surface area-normalized adsorption was stronger to C500 than to C400. This is attributable to the enhanced π–π electron-donor–acceptor interaction with the carbon surface of C500 due to the higher degree of graphitization. Despite the relatively large difference in surface O-functionality content between C500 (12.2%) and C500-H (6.6%), the two biochars exhibited nearly identical adsorbent surface area-normalized adsorption, indicating negligible role of surface O-functionalities in the adsorption to these adsorbents. Effects of solution chemistry conditions (pH, Cu 2+ , and dissolved soil humic acid) on adsorption were examined. -- Highlights: • Adsorption to biochars is dominated by π–π electron-donor–acceptor (EDA) interaction. • Graphitic surfaces of biochars are predominant adsorption sites. • Surface O-functionalities of biochars play minor roles in adsorption. • Adsorption affinities are markedly affected by Cu ions and humic acids. -- Adsorption of sulfonamides to biochars is dominated by π–π electron-donor–acceptor (EDA) interaction with the graphitic surface

  13. The surface characteristics of hyperbranched polyamide modified corncob and its adsorption property for Cr(VI)

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Hai, E-mail: linhai@ces.ustb.edu.cn [School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Beijing Key Laboratory on Resource-oriented Treatment of Industrial Pollutants, Beijing 100083 (China); Han, Shaoke; Dong, Yingbo; He, Yinhai [School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083 (China); Beijing Key Laboratory on Resource-oriented Treatment of Industrial Pollutants, Beijing 100083 (China)

    2017-08-01

    Highlights: • An anion adsorbent was synthesized by hyperbranched polyamide modified corncob (HPMC). • The surface characteristics of samples (RCC, HPMC, HPMC-Cr) were studied. • Langmuir isotherm provided more fit and maximum adsorption capacity was 131.6 mg/g. • The adsorption process was chemisorption, controlled by intra-particle diffusion and film diffusion. • Adsorption is fast, stable, spontaneous and endothermic. - Abstract: A low-cost anion adsorbent for Cr(VI) effectively removing was synthesized by hyperbranched polyamide modified corncob (HPMC). Samples were characterized by Brunauer–Emmett–Teller (BET) surface area analysis, field-emission scanning electron microscopy (FE-SEM) with energy-dispersive X-ray spectroscopy, Fourier transform infrared (FTIR) and zeta potential analysis. Kinetics, isotherms and thermodynamics studies of HPMC for Cr(VI) adsorption were investigated in batch static experiments, in the temperature range of 25–45 °C, pH = 2.0. Results showed that the adsorption was rapid and stable, with the uptake capacity higher than 80% after 30 min. Adsorption behavior and rate-controlling mechanisms were analyzed using three kinetic models (pseudo-first order, pseudo-second order, intra-particle kinetic model). Kinetic studies showed that the adsorption of HPMC to Cr(VI) relied the pseudo-second-order model, and controlled both by the intra-particle diffusion and film diffusion. Equilibrium data was tested by Langmuir and Freundlich adsorption isotherm models. Langmuir model was more suitable to indicate a homogeneous distribution of active sites on HPMC and monolayer adsorption. The maximum adsorption capacity from the Langmuir model, q{sub max}, was 131.6 mg/g at pH 2.0 and 45 °C for HPMC. Thermodynamic parameters revealed spontaneous and endothermic nature of the Cr(VI) adsorption onto HPMC.

  14. Adsorption of ofloxacin and norfloxacin on carbon nanotubes: Hydrophobicity- and structure-controlled process

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Hongbo [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093 (China); Pan, Bo, E-mail: panbocai@gmail.com [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093 (China); Wu, Min; Liu, Ying; Zhang, Di [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093 (China); Xing, Baoshan [Department of Plant, Soil and Insect Sciences, University of Massachusetts, Amherst, MA 01003 (United States)

    2012-09-30

    Highlights: Black-Right-Pointing-Pointer A significant relationship between K{sub d} and SSA for both OFL and NOR on CNTs. Black-Right-Pointing-Pointer No relationship was observed between K{sub d}s and oxygen content of CNTs. Black-Right-Pointing-Pointer Normalizing K{sub d}s by solubilites enlarged OFL and NOR sorption difference. Black-Right-Pointing-Pointer OFL and NOR sorption was controlled by their structural- and hydrophobic-properties. - Abstract: Adsorption of antibiotics on solid particles is a key process controlling their fate in the subsurface. This study compared the adsorption of ofloxacin and norfloxacin (NOR) on carbon nanotubes (CNTs) to evaluate the role of structural and hydrophobic properties in regulating their adsorption. A significant relationship was observed between single-point adsorption coefficients (K{sub d}) and specific surface area (highly hydrophobic), but not between K{sub d}s and oxygen content. This result suggested that site-specific adsorption was not important but hydrophobic effect may have an important contribution to OFL and NOR adsorption on CNTs. However, normalizing the adsorption coefficients by OFL and NOR solubilities enlarged their adsorption difference indicating that hydrophobicity was not the only factor controlling the difference between OFL and NOR adsorption on CNTs. Their chemical structures show that both chemicals could interact with CNTs through an electron-donor-acceptor mechanism. This mechanism was correlated with the different adsorption of OFL and NOR on functionalized CNTs (namely hydroxylized, carboxylized, and graphitized CNTs). This study revealed that OFL and NOR adsorption was controlled by their both structural- and hydrophobic-properties.

  15. Evaluation of ferrolysis in arsenate adsorption on the paddy soil derived from an Oxisol.

    Science.gov (United States)

    Jiang, Jun; Dai, Zhaoxia; Sun, Rui; Zhao, Zhenjie; Dong, Ying; Hong, Zhineng; Xu, Renkou

    2017-07-01

    Iron oxides are dominant effective adsorbents for arsenate in iron oxide-rich variable charge soils. Oxisol-derived paddy soils undergo intensive ferrolysis, which results in high leaching and transformation of iron oxides. However, little information is available concerning the effect of ferrolysis on arsenate adsorption by paddy soil and parent Oxisol. In the present study, we examined the arsenate affinity of soils using arsenate adsorption/desorption isotherms, zeta potential, adsorption kinetics, pH effect and phosphate competition experiments. Results showed that ferrolysis in an alternating flooding-drying Oxisol-derived paddy soil resulted in a significant decrease of free iron oxides and increase of amorphous iron oxides in the surface and subsurface layers. There were more reactive sites exposed on amorphous than on crystalline iron oxides. Therefore, disproportionate ratios of arsenate adsorption capacities and contents of free iron oxides were observed in the studied Oxisols compared with paddy soils. The Gibbs free energy values corroborated that both electrostatic and non-electrostatic adsorption mechanisms contributed to the arsenate adsorption by bulk soils, and the kinetic adsorption data further suggested that the rate-limiting step was chemisorption. The zeta potential of soil colloids decreased after arsenate was adsorbed on the surfaces, forming inner-sphere complexes and thus transferring their negative charges to the soil particle surfaces. The adsorption/desorption isotherms showed that non-electrostatic adsorption was the main mechanism responsible for arsenate binding to the Oxisol and derived paddy soils, representing 91.42-94.65% of the adsorption capacities. Further studies revealed that arsenate adsorption was greatly inhibited by increasing suspension pH and incorporation of phosphate. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Ca adsorption on dickite, Sericite and quartz. Dickite, sericite oyobi sekiei ni taisuru Ca no kyuchaku

    Energy Technology Data Exchange (ETDEWEB)

    Matsuoka, Isao; Nozawa, Miki (Tohoku Univ., Sendai, (Japan). Faculty of Engineering)

    1990-02-25

    Ca adsorbing characteristics of dickite were studied to clarify the possibility of clay minerals on selective Ca activation. Ca adsorption on hydrogenated dickite was compared with those of Na {sup +} and K {sup +} and further, the comparison was made for adsorption of Ca and these ikns on quartz and hydrogenated sericite. Ca adsorption on quartz which is thought to be caused by the negative charge of broken bond, depends strongly on pH and for pH of 7 or more, Ca acts strongly on any quartz surface. Moreover, when Na {sup +} or K {sup +} coexists, the effect of coexisting ion on Ca adsorption does not result any difference. On the contrary, Ca adsorption on sericite is mainly caused by the exchanging adsorption with H {sup +} and Ca saturated adsortion does not depend on pH in the range of 4-10pH. But Na {sup +} adsorption does not reach the saturation for lower pH unless Na {sup +} of sufficient concentration exists. 13 refs., 16 figs.

  17. Study of critical adsorption by neutron reflectivity

    International Nuclear Information System (INIS)

    Sibille, P.

    1998-01-01

    The presence of an interface between the 2 phases of a binary mixing adds a new force to the interactions between molecules. The phase equilibrium near the interface is then modified, one phase whose molecules are repelled more strongly is desorbed, this phenomenon is called adsorption. Contrary to the optical techniques, the neutron reflectivity allows us to get the needed resolution to investigate this phenomenon. The Fisher and De Gennes model foresees a concentration profile decreasing following first a square root law then an exponential law. The purpose of this work is to check this law experimentally. A binary mixing of deuterated cyclohexane with methanol has been used. A preliminary result analysis shows a linear behaviour followed by an exponential decrease. The neutron reflectivity technique is presented and the difficulties raised by its setting are described. (A.C.)

  18. Cation-Exchanged Zeolitic Chalcogenides for CO2 Adsorption.

    Science.gov (United States)

    Yang, Huajun; Luo, Min; Chen, Xitong; Zhao, Xiang; Lin, Jian; Hu, Dandan; Li, Dongsheng; Bu, Xianhui; Feng, Pingyun; Wu, Tao

    2017-12-18

    We report here the intrinsic advantages of a special family of porous chalcogenides for CO 2 adsorption in terms of high selectivity of CO 2 /N 2 , large uptake capacity, and robust structure due to their first-ever unique integration of the chalcogen-soft surface, high porosity, all-inorganic crystalline framework, and the tunable charge-to-volume ratio of exchangeable cations. Although tuning the CO 2 adsorption properties via the type of exchangeable cations has been well-studied in oxides and MOFs, little is known about the effects of inorganic exchangeable cations in porous chalcogenides, in part because ion exchange in chalcogenides can be very sluggish and incomplete due to their soft character. We have demonstrated that, through a methodological change to progressively tune the host-guest interactions, both facile and nearly complete ion exchange can be accomplished. Herein, a series of cation-exchanged zeolitic chalcogenides (denoted as M@RWY) were studied for the first time for CO 2 adsorption. Samples were prepared through a sequential ion-exchange strategy, and Cs + -, Rb + -, and K + -exchanged samples demonstrated excellent CO 2 adsorption performance. Particularly, K@RWY has the superior CO 2 /N 2 selectivity with the N 2 adsorption even undetected at either 298 or 273 K. It also has the large uptake of 6.3 mmol/g (141 cm 3 /g) at 273 K and 1 atm with an isosteric heat of 35-41 kJ mol -1 , the best among known porous chalcogenides. Moreover, it permits a facile regeneration and exhibits an excellent recyclability, as shown by the multicycling adsorption experiments. Notably, K@RWY also demonstrates a strong tolerance toward water.

  19. Water and Carbon Dioxide Adsorption at Olivine Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kerisit, Sebastien N.; Bylaska, Eric J.; Felmy, Andrew R.

    2013-11-14

    Plane-wave density functional theory (DFT) calculations were performed to simulate water and carbon dioxide adsorption at the (010) surface of five olivine minerals, namely, forsterite (Mg2SiO4), calcio-olivine (Ca2SiO4), tephroite (Mn2SiO4), fayalite (Fe2SiO4), and Co-olivine (Co2SiO4). Adsorption energies per water molecule obtained from energy minimizations varied from -78 kJ mol-1 for fayalite to -128 kJ mol-1 for calcio-olivine at sub-monolayer coverage and became less exothermic as coverage increased. In contrast, carbon dioxide adsorption energies at sub-monolayer coverage ranged from -20 kJ mol-1 for fayalite to -59 kJ mol-1 for calcio-olivine. Therefore, the DFT calculations show a strong driving force for carbon dioxide displacement by water at the surface of all olivine minerals in a competitive adsorption scenario. Additionally, adsorption energies for both water and carbon dioxide were found to be more exothermic for the alkaline-earth (AE) olivines than for the transition-metal (TM) olivines and to not correlate with the solvation enthalpies of the corresponding divalent cations. However, a correlation was obtained with the charge of the surface divalent cation indicating that the more ionic character of the AE cations in the olivine structure relative to the TM cations leads to greater interactions with adsorbed water and carbon dioxide molecules at the surface and thus more exothermic adsorption energies for the AE olivines. For calcio-olivine, which exhibits the highest divalent cation charge of the five olivines, ab initio molecular dynamics simulations showed that this effect leads both water and carbon dioxide to react with the surface and form hydroxyl groups and a carbonate-like species, respectively.

  20. Adsorption of polar aromatic hydrocarbons on synthetic calcite

    DEFF Research Database (Denmark)

    Madsen, Lene; Grahl-Madsen, Laila; Grøn, Christian

    1996-01-01

    The wettability of hydrocarbon reservoirs depends on how and to what extent the organic compounds are adsorbed onto the surfaces of calcite, quartz and clay. A model system of synthetic call cite, cyclohexane and the three probe molecules: benzoic acid, benzyl alcohol and benzylamine, have been...... of magnitude of Delta G degrees for the adsorption process implies the formation of a strong bond between the calcite surface and the adsorbate molecules. Copyright (C) 1996 Elsevier Science Ltd....

  1. Nanofibers of resorcinol-formaldehyde for effective adsorption of As (III) ions from mimicked effluents.

    Science.gov (United States)

    Gore, Prakash; Khraisheh, Majeda; Kandasubramanian, Balasubramanian

    2018-02-13

    In the present study, the core-shell structured RF/PVA nanofibers have been developed and used for the adsorption of As 3+ ions from the mimicked liquid effluents. Efficient-facile fabrication of the structured nanofibers (300-417 nm diameter) was accomplished using facile electrospinning technique. Chi parameter (χ = 25.56) and free energy of mixing (E mix  = 17.19 kcal/mol) calculated via molecular dynamics simulations depicted compatibility of the polymeric system resulting supermolecular core-shell nanofibers, whose adsorption results were also supported by the FE-SEM, FT-IR, and UV-VIS spectroscopy analysis. The adsorption analysis was performed using both linear and non-linear regression methods, for kinetic models and adsorption isotherms. The developed nanofibers demonstrated an adsorption capacity of 11.09 mg/g at a pH of 7, and an adsorption efficiency of 97.46% on protracted exposure, which is even adaptable at high temperatures with 93.1% reclamation. FE-SEM analysis and FT-IR spectra confirm the adsorption of As (III) ions on RF/PVA nanofibers and the presence of embedded hydrophilic oxygen sites for metal ion adsorption. The developed RF/PVA nanofibers demonstrate scalability in fabrication, low-cost, recycling, and less solid waste generation, depicting the large-scale applicability in removing arsenic ions from effluent waste. Graphical Abstract ᅟ.

  2. Individual and competitive adsorption of phenol and nickel onto multiwalled carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Nour T. Abdel-Ghani

    2015-05-01

    Full Text Available Individual and competitive adsorption studies were carried out to investigate the removal of phenol and nickel ions by adsorption onto multiwalled carbon nanotubes (MWCNTs. The carbon nanotubes were characterized by different techniques such as X-ray diffraction, scanning electron microscopy, thermal analysis and Fourier transformation infrared spectroscopy. The different experimental conditions affecting the adsorption process were investigated. Kinetics and equilibrium models were tested for fitting the adsorption experimental data. The characterization experimental results proved that the studied adsorbent possess different surface functional groups as well as typical morphological features. The batch experiments revealed that 300 min of contact time was enough to achieve equilibrium for the adsorption of both phenol and nickel at an initial adsorbate concentration of 25 mg/l, an adsorbent dosage of 5 g/l, and a solution pH of 7. The adsorption of phenol and nickel by MWCNTs followed the pseudo-second order kinetic model and the intraparticle diffusion model was quite good in describing the adsorption mechanism. The Langmuir equilibrium model fitted well the experimental data indicating the homogeneity of the adsorbent surface sites. The maximum Langmuir adsorption capacities were found to be 32.23 and 6.09 mg/g, for phenol and Ni ions, respectively. The removal efficiency of MWCNTs for nickel ions or phenol in real wastewater samples at the optimum conditions reached up to 60% and 70%, respectively.

  3. The Effect of Nano-ZnO Surface Wettability on Modulating Protein Adsorption

    Science.gov (United States)

    Hu, Qian; Ding, Yadan; Shao, Hong; Cong, Tie; Yang, Xiaoguang; Hong, Xia

    2017-07-01

    Although surface wettability plays a major role in regulating protein adsorption and nanostructured ZnO has shown great potential in various biomedical fields, few reports have examined the influence of nano-ZnO surface wettability on protein adsorption. Herein, we explored the adsorption behavior of bovine serum albumin (BSA) on the superhydrophilic, hydrophilic, hydrophobic and superhydrophobic nano-ZnO surfaces. The adsorption amount of BSA increased with increase of hydrophilicity because of increased adsorption sites on the hydrophilic surface. The protein adsorption was proved to occur along with the desorption and conformational changes by well-fitted kinetic adsorption curves with the Spreading Particle Model and Fourier transformation infrared spectral analysis. The rates of BSA adsorption and desorption increased with hydrophobicity of the ZnO surfaces, which was considered to be related with the energy barrier created by water bound to the ZnO surfaces via hydrogen bonding. The rate of conformational change varied in a complex way, which might be influenced by the surface wettability of ZnO and some other factors. The present work may open up a new avenue to design nano-bio interfacial materials for advanced biological study and clinical applications.

  4. Novel adsorptive ultrafiltration membranes derived from polyvinyltetrazole-co-polyacrylonitrile for Cu(II) ions removal

    KAUST Repository

    Kumar, Mahendra

    2016-05-04

    Novel adsorptive ultrafiltration membranes were manufactured from synthesized polyvinyltetrazole−co−polyacrylonitrile (PVT−co−PAN) by nonsolvent induced phase separation (NIPS). PVT−co−PAN with various degree of functionalization (DF) was synthesized via a [3+2] cycloaddition reaction at 60°C using a commercial PAN. PVT−co−PAN with varied DF was then explored to prepare adsorptive membranes. The membranes were characterized by surface zeta potential and static water contact angle measurements, scanning electron microscopy as well as atomic force microscopy (AFM) techniques. It was shown that PVT segments contributed to alter the pore size, charge and hydrophilic behavior of the membranes. The membranes became more negatively charged and hydrophilic after addition of PVT segments. The PVT segments in the membranes served as the major binding sites for adsorption of Cu(II) ions from aqueous solution. The maximum adsorption of Cu(II) ions by the membranes in static condition and in a continuous ultrafiltration of 10 ppm solution was attained at pH = 5. The adsorption data suggest that the Freundlich isotherm model describes well Cu(II) ions adsorption on the membranes from aqueous solution. The adsorption capacity obtained from the Freundlich isotherm model was 44.3 mg g−1; this value is higher than other membrane adsorption data reported in the literature. Overall, the membranes fabricated from PVT−co−PAN are attractive for efficient removal of heavy metal ions under the optimized conditions.

  5. Selective adsorption of tannic acid on calcite and implications for separation of fluorite minerals.

    Science.gov (United States)

    Zhang, Chenhu; Wei, Sun; Hu, Yuehua; Tang, Honghu; Gao, Jiande; Yin, Zhigang; Guan, Qingjun

    2018-02-15

    Selective adsorption of tannic acid (TA) on calcite surfaces and the implications of this process for the separation of fluorite ore were studied by microflotation tests, surface adsorption experiments, zeta potential measurements, UV-vis analysis, and X-ray photoelectron spectroscopy (XPS) analysis. The microflotation tests indicated that TA, when added before sodium oleate (NaOl), could selectively depress calcite from fluorite at pH 7. Surface adsorption experiments revealed that TA hinders the interaction of NaOl with calcite. The zeta potential of calcite became more negative with TA than with NaOl. However, the characteristic features of TA adsorption were not observed on fluorite, suggesting that the dominant adsorption sites are dissimilar on the fluorite and calcite surfaces in the pulp. UV-vis spectroscopy, XPS, and solution chemistry analysis were utilized to obtain a better understanding of the mechanism for selective adsorption of TA as well as the key factors determined by the Ca 2+ and Ca(OH) + components on the mineral surfaces. A possible adsorption mechanism along with an adsorption mode is proposed for the surface interaction between TA and calcite. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Capture of heavy hydrogen isotopes in a metal-organic framework with active Cu(I) sites

    Science.gov (United States)

    Weinrauch, I.; Savchenko, I.; Denysenko, D.; Souliou, S. M.; Kim, H.-H.; Le Tacon, M.; Daemen, L. L.; Cheng, Y.; Mavrandonakis, A.; Ramirez-Cuesta, A. J.; Volkmer, D.; Schütz, G.; Hirscher, M.; Heine, T.

    2017-03-01

    The production of pure deuterium and the removal of tritium from nuclear waste are the key challenges in separation of light isotopes. Presently, the technological methods are extremely energy- and cost-intensive. Here we report the capture of heavy hydrogen isotopes from hydrogen gas by selective adsorption at Cu(I) sites in a metal-organic framework. At the strongly binding Cu(I) sites (32 kJ mol-1) nuclear quantum effects result in higher adsorption enthalpies of heavier isotopes. The capture mechanism takes place most efficiently at temperatures above 80 K, when an isotope exchange allows the preferential adsorption of heavy isotopologues from the gas phase. Large difference in adsorption enthalpy of 2.5 kJ mol-1 between D2 and H2 results in D2-over-H2 selectivity of 11 at 100 K, to the best of our knowledge the largest value known to date. Combination of thermal desorption spectroscopy, Raman measurements, inelastic neutron scattering and first principles calculations for H2/D2 mixtures allows the prediction of selectivities for tritium-containing isotopologues.

  7. Nanostructural adsorption of vanadium oxide on functionalized graphene: a DFT study.

    Science.gov (United States)

    Ayissi, Serge; Palotás, Krisztián; Qin, Hanna; Yang, Lijuan; Charpentier, Paul A

    2016-10-26

    Rutile-monoclinic phase transitions of vanadium oxide (VO 2 ) nanocrystals adsorbed on graphene-based substrates are of current scientific interest, although their adsorption and growth mechanisms have not been investigated theoretically. In this study, we use density functional theory (DFT) calculations for determining the binding energies and predicting the corresponding directions of growth of VO 2 nanostructures (rutile and M 1 -monoclinic) interacting with both pure graphene and functionalized graphene nanoribbons. Several adsorption sites of pure graphene including the top, bridge, and hollow sites are considered, while additional adsorption sites of functionalized graphene nanoribbons, epoxy, alcohol and carboxylate are investigated. Vanadium oxide nanostructures are found to favor physical adsorption on the hollow sites of pure graphene, while chemical adsorption is favored on the carboxylate sites of functionalized graphene nanoribbons (FGNRs). Charge density maps showed the electron distribution originating from the interaction between VO 2 and graphene substrates, helping to understand the mechanism of charge transfer. Electronic local potentials showed vertical growth tendencies for rutile VO 2 , while M 1 -monoclinic VO 2 showed horizontal growth tendencies. Partial density of states (PDOS) helped examine the electronic structure of metallic rutile VO 2 binding to hollow and carboxylate sites of functionalized graphene. These results provide an improved understanding of the controlled and oriented growth of VO 2 nanocrystals on graphene-based substrates which can enable various properties such as the metal-insulator transition (MIT) of VO 2 in light regulation applications.

  8. Effect of Sn on Isobutane Dehydrogenation Performance of Ni/SiO2Catalyst: Adsorption Modes and Adsorption Energies of Isobutane and Isobutene.

    Science.gov (United States)

    Zhu, Qingqing; Wang, Guowei; Liu, Jianwei; Su, Lushu; Li, Chunyi

    2017-09-13

    The reaction of isobutane over Ni/SiO 2 catalyst changes from hydrogenolysis to dehydrogenation when Sn is introduced. The adsorption modes and energies of isobutane and isobutene over the Ni/SiO 2 catalyst with and without Sn addition were determined by in situ FTIR and a novel transient response adsorption approach. In the absence of Sn, isobutane is adsorbed in a double-site mode with H atoms in two methyl groups of isobutane, facilitating hydrogenolysis of isobutane. After the addition of Sn, a single-site adsorption mode with the H atom in the methylidyne group is speculated instead, which is beneficial to the rupture of the C-H bond rather than the C-C bond. Moreover, the double-site adsorption mode of isobutene with the C═C bond and the H atom in a methyl group is turned into single-site mode with the C═C bond after the introduction of Sn. As for the adsorption energy of isobutene, the introduction of Sn leads to an obvious decrease from 74 to 50 kJ mol -1 and facilitates the prompt desorption of isobutene, resulting in a high selectivity of 81.9 wt %.

  9. Adsorption of selected emerging contaminants onto PAC and GAC: Equilibrium isotherms, kinetics, and effect of the water matrix.

    Science.gov (United States)

    Real, Francisco J; Benitez, F Javier; Acero, Juan L; Casas, Francisco

    2017-07-03

    The removal of three emerging contaminants (ECs) (amitriptyline hydrochloride (AH), methyl salicylate (MS) and 2-phenoxyethanol (PE)) dissolved in several water matrices by means of their adsorption onto powdered activated carbon (PAC) and granular activated carbon (GAC) has been investigated. When dissolved in ultrapure water, adsorption of the ECs followed the trend of AH > MS > PE, with a positive effect of the adsorbent dose. According to the analysis of the adsorption isotherms and adsorption kinetics, PAC showed strongly higher adsorption efficiency in both capacity and velocity of the adsorption, in agreement with its higher mesoporosity. Equilibrium isotherm data were fitted by Langmuir and Freundlich models. Pseudo-second order kinetics modeled very successfully the adsorption process. Finally, the effect of the presence of dissolved organic matter (DOM) in the water matrices (ultrapure water, surface water and two effluents from wastewater treatment plants) on the adsorption of the selected ECs onto PAC was established, as well as its performance on the removal of water quality parameters. Results show a negative effect of the DOM content on the adsorption efficiency. Over 50% of organic matter was removed with high PAC doses, revealing that adsorption onto PAC is an effective technology to remove both micro-pollutants and DOM from water matrices.

  10. Adsorption and activation of methane and methanol on Pt(100) surface: a density functional study

    International Nuclear Information System (INIS)

    Moussounda, P.S.

    2006-11-01

    The activation of methane (CH 4 ) and methanol (CH 3 OH) on Pt(100) surface has been investigated using density functional theory calculations based on plane-wave basis and pseudo-potential. We optimised CH 4 /Pt(100) system. The calculated adsorption energies over the top, bridge and hollow sites are small, weakly dependent on the molecular orientation. The nature of the CH 4 -Pt interaction was examined through the electronic structure changes. The adsorption of methyl (CH 3 ) and hydrogen (H) and the co-adsorption of CH 3 +H were also calculated. From these results, we examined the dissociation of CH 4 to CH 3 +H, and the activation energies found are in good agreement with the experimental and theoretical values. The activation of CH 3 OH/Pt(100) has been studied. All the sites have almost the same adsorption energy. The adsorption of oxygen (O) and the co-adsorption of CH 4 and O were also examined. In addition, the formation of CH 3 OH assuming a one-step mechanism step via the co-adsorption of CH 4 +O has been studied and the barrier height was found to be high. (authors)

  11. John Strong (1941 - 2006)

    CERN Multimedia

    Wickens, F

    Our friend and colleague John Strong was cruelly taken from us by a brain tumour on Monday 31st July, a few days before his 65th birthday John started his career working with a group from Westfield College, under the leadership of Ted Bellamy. He obtained his PhD and spent the early part of his career on experiments at Rutherford Appleton Laboratory (RAL), but after the early 1970s his research was focussed on experiments in CERN. Over the years he made a number of notable contributions to experiments in CERN: The Omega spectrometer adopted a system John had originally developed for experiments at RAL using vidicon cameras to record the sparks in the spark chambers; He contributed to the success of NA1 and NA7, where he became heavily involved in the electronic trigger systems; He was responsible for the second level trigger system for the ALEPH detector and spent five years leading a team that designed and built the system, which ran for twelve years with only minor interventions. Following ALEPH he tur...

  12. Stirring Strongly Coupled Plasma

    CERN Document Server

    Fadafan, Kazem Bitaghsir; Rajagopal, Krishna; Wiedemann, Urs Achim

    2009-01-01

    We determine the energy it takes to move a test quark along a circle of radius L with angular frequency w through the strongly coupled plasma of N=4 supersymmetric Yang-Mills (SYM) theory. We find that for most values of L and w the energy deposited by stirring the plasma in this way is governed either by the drag force acting on a test quark moving through the plasma in a straight line with speed v=Lw or by the energy radiated by a quark in circular motion in the absence of any plasma, whichever is larger. There is a continuous crossover from the drag-dominated regime to the radiation-dominated regime. In the crossover regime we find evidence for significant destructive interference between energy loss due to drag and that due to radiation as if in vacuum. The rotating quark thus serves as a model system in which the relative strength of, and interplay between, two different mechanisms of parton energy loss is accessible via a controlled classical gravity calculation. We close by speculating on the implicati...

  13. Strong-interaction nonuniversality

    International Nuclear Information System (INIS)

    Volkas, R.R.; Foot, R.; He, X.; Joshi, G.C.

    1989-01-01

    The universal QCD color theory is extended to an SU(3) 1 direct product SU(3) 2 direct product SU(3) 3 gauge theory, where quarks of the ith generation transform as triplets under SU(3)/sub i/ and singlets under the other two factors. The usual color group is then identified with the diagonal subgroup, which remains exact after symmetry breaking. The gauge bosons associated with the 16 broken generators then form two massive octets under ordinary color. The interactions between quarks and these heavy gluonlike particles are explicitly nonuniversal and thus an exploration of their physical implications allows us to shed light on the fundamental issue of strong-interaction universality. Nonuniversality and weak flavor mixing are shown to generate heavy-gluon-induced flavor-changing neutral currents. The phenomenology of these processes is studied, as they provide the major experimental constraint on the extended theory. Three symmetry-breaking scenarios are presented. The first has color breaking occurring at the weak scale, while the second and third divorce the two scales. The third model has the interesting feature of radiatively induced off-diagonal Kobayashi-Maskawa matrix elements

  14. Effect of surface strain on oxygen adsorption on Zr (0001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xing [Univ. of Wisconsin-Madison, Madison, WI (United States). Dept. of Engineering Physics; Khafizov, Marat [Idaho National Laboratory (INL), Idaho Falls, ID (United States); Szlufarska, Izabela [Univ. of Wisconsin-Madison, Madison, WI (United States). Dept. of Engineering Physics; Univ. of Wisconsin-Madison, Madison, WI (United States). Dept. of Materials Science and Engineering

    2014-02-01

    The effect of surface strain on oxygen adsorption on Zr (0 0 0 1) surface is investigated by density functional theory (DFT) calculations. It is demonstrated that both surface strain and interactions between oxygen adsorbates influence the adsorption process. Oxygen binding to zirconium becomes stronger as the strain changes from compressive to tensile. When oxygen coverage is low and the oxygen interactions are negligible, surface face-centered cubic sites are the most stable for O binding. At high coverage and under compression, octahedral sites between second and third Zr layers become most favorable because the interactions between adsorbates are weakened by positive charge screening. Calculations with both single-layer adsorption model and multiple-layer adsorption model demonstrate that compressive strain at the Zr/oxide interface will provide a thermodynamic driving force for oxygen to incorporate from the surface into the bulk of Zr, while binding oxygen to the Zr surface will be easier when tensile strain is applied.

  15. Thiolate adsorption on Au({{hkl}}) and equilibrium shape of large thiolate-covered gold nanoparticles

    Science.gov (United States)

    Barmparis, Georgios D.; Honkala, Karoliina; Remediakis, Ioannis N.

    2013-02-01

    The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S-SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ⩽ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we construct atomistic models for the equilibrium shape of large thiolate-covered gold nanoparticles. Gold atoms in a nanoparticle change their equilibrium positions upon adsorption of thiolates towards shapes of higher sphericity and higher concentration of step-edge atoms.

  16. Adsorption of small gas molecules on pure and Al-doped graphene ...

    Indian Academy of Sciences (India)

    2017-10-03

    -doped graphene than that of pure graphene (PG). The Al-doped graphene shows the highest adsorption energy with NO2, NH3 and CO2 molecules, whereas the PG binds strongly with NO2. Therefore, the strong interactions ...

  17. Effects of strong interactions between Ti and ceria on the structures of Ti/CeO2.

    Science.gov (United States)

    Yao, Xiao-Dan; Zhu, Kong-Jie; Teng, Bo-Tao; Yu, Cao-Ming; Zhang, Yun-Lei; Liu, Ya; Fan, Maohong; Wen, Xiao-Dong

    2016-11-30

    The effects of strong interactions between Ti and ceria on the structures of Ti/CeO 2 (111) are systematically investigated by density functional theory calculation. To our best knowledge, the adsorption energy of a Ti atom at the hollow site of CeO 2 is the highest value (-7.99 eV) reported in the literature compared with those of Au (-0.88--1.26 eV), Ag (-1.42 eV), Cu (-2.69 eV), Pd (-1.75 eV), Pt (-2.62 eV) and Sn (-3.68 eV). It is very interesting to find that Ti adatoms disperse at the hollow site of CeO 2 (111) to form surface TiO x species, instead of aggregating to form Ti metal clusters for the Ti-CeO 2 interactions that are much stronger than those of Ti-Ti ones. Ti adatoms are completely oxidized to Ti 4+ ions if they are monatomically dispersed on the next near hollow sites of CeO 2 (111) (xTi-NN-hollow); while Ti 3+ ions are observed when they locate at the near hollow sites (xTi-N-hollow). Due to the electronic repulsive effects among Ti 3+ ions, the adsorption energies of xTi-N-hollow are slightly weaker than those of xTi-NN-hollow. Simultaneously, the existence of unstable Ti 3+ ions on xTi-N-hollow also leads to the restructuring of xTi-N-hollow by surface O atoms of ceria transferring to the top of Ti 3+ ions, or oxidation by O 2 adsorption and dissociation. Both processes improve the stability of the xTi/CeO 2 system by Ti 3+ oxidation. Correspondingly, surface TiO 2 -like species form. This work sheds light into the structures of metal/CeO 2 catalysts with strong interactions between the metal and the ceria support.

  18. Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

    DEFF Research Database (Denmark)

    Calle-Vallejo, Federico; Martinez, Jose I.; García Lastra, Juan Maria

    2014-01-01

    in simple terms, while being able to compare these trends with those of extended surfaces. The trends in the adsorption energies of small oxygen- and hydrogen-containing adsorbates on Pt nanoparticles of various sizes and on extended surfaces were analyzed through DFT calculations by making use...... of the generalized coordination numbers of the surface sites. This simple and predictive descriptor links the geometric arrangement of a surface to its adsorption properties. It generates linear adsorption-energy trends, captures finite-size effects, and provides more accurate descriptions than d-band centers...

  19. Atomic and molecular adsorption on Fe(110)

    Science.gov (United States)

    Xu, Lang; Kirvassilis, Demetrios; Bai, Yunhai; Mavrikakis, Manos

    2018-01-01

    Iron is the principal catalyst for the ammonia synthesis process and the Fischer-Tropsch process, as well as many other heterogeneously catalyzed reactions. It is thus of fundamental importance to understand the interactions between the iron surface and various reaction intermediates. Here, we present a systematic study of atomic and molecular adsorption behavior over Fe(110) using periodic, self-consistent density functional theory (DFT-GGA) calculations. The preferred binding sites, binding energies, and the corresponding surface deformation energies of five atomic species (H, C, N, O, and S), six molecular species (NH3, CH4, N2, CO, HCN, and NO), and eleven molecular fragments (CH, CH2, CH3, NH, NH2, OH, CN, COH, HCO, NOH, and HNO) were determined on the Fe(110) surface at a coverage of 0.25 monolayer. The binding strengths calculated using the PW91 functional decreased in the following order: C > CH >N > O > S > NH > COH > CN > CH2 > NOH > OH > HNO > HCO > NH2 > H > NO > HCN > CH3 > CO > N2 > NH3. No stable binding structures were observed for CH4. The estimated diffusion barriers and pathways, as well as the adsorbate-surface and intramolecular vibrational modes of all the adsorbates at their preferred binding sites, were identified. Using the calculated adsorption energetics, we constructed the potential energy surfaces for a few surface reactions including the decomposition of methane, ammonia, dinitrogen, carbon monoxide, and nitric oxide. These potential energy surfaces provide valuable insight into the ability of Fe(110) to catalyze common elementary steps.

  20. A review of functionalized carbon nanotubes and graphene for heavy metal adsorption from water: Preparation, application, and mechanism.

    Science.gov (United States)

    Xu, Jiang; Cao, Zhen; Zhang, Yilin; Yuan, Zilin; Lou, Zimo; Xu, Xinhua; Wang, Xiangke

    2018-03-01

    Carbon-based nanomaterials, especially carbon nanotubes and graphene, have drawn wide attention in recent years as novel materials for environmental applications. Notably, the functionalized derivatives of carbon nanotubes and graphene with high surface area and adsorption sites are proposed to remove heavy metals via adsorption, addressing the pressing pollution of heavy metal. This critical revies assesses the recent development of various functionalized carbon nanotubes and graphene that are used to remove heavy metals from contaminated water, including the preparation and characterization methods of functionalized carbon nanotubes and graphene, their applications for heavy metal adsorption, effects of water chemistry on the adsorption capacity, and decontamination mechanism. Future research directions have also been proposed with the goal of further improving their adsorption performance, the feasibility of industrial applications, and better simulating adsorption mechanisms. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Perfluorooctane sulfonate adsorption on powder activated carbon: Effect of phosphate (P) competition, pH, and temperature.

    Science.gov (United States)

    Qian, Jin; Shen, Mengmeng; Wang, Peifang; Wang, Chao; Li, Kun; Liu, Jingjing; Lu, Bianhe; Tian, Xin

    2017-09-01

    Powdered activated carbon (PAC), as an adsorbent, was applied to remove perfluorooctane sulfonate (PFOS) from aqueous solution. Laboratory batch experiments were performed to investigate the influences of phosphate (P) competition, temperature, and pH for PFOS adsorption onto PAC. The results showed that higher temperature favored PFOS adsorption in single and binary systems. The kinetic data fitted very well to the pseudo second-order kinetic model. Thermodynamically, the endothermic enthalpy of the PFOS adsorption in single and binary systems were 125.07 and 21.25 kJ mol -1 , respectively. The entropy of the PFOS adsorption in single and binary systems were 0.479 and 0.092 kJ mol -1  K -1 , respectively. And the Gibbs constants were negative. These results indicated that the adsorption processes were spontaneous. The adsorption isotherms of PFOS agreed well with the Langmuir model. In the single system, PFOS adsorption decreased with increased pH value. The difference in the amount of PFOS adsorption between the single and binary systems increased at higher pH. Frustrated total internal reflection (FTIR) demonstrated that P competition increased the hydrophilicity of the PAC and the electrostatic repulsion between PFOS and PAC, then the PFOS adsorption amount decreased. It also demonstrated that, at higher temperature, increased PFOS adsorption was mainly due to the higher diffusion rate of PFOS molecules and greater number of active sites opened on the PAC surface. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Adsorption of Cu(II) on Oxidized Multi-Walled Carbon Nanotubes in the Presence of Hydroxylated and Carboxylated Fullerenes

    Science.gov (United States)

    Wang, Jing; Li, Zhan; Li, Shicheng; Qi, Wei; Liu, Peng; Liu, Fuqiang; Ye, Yuanlv; Wu, Liansheng; Wang, Lei; Wu, Wangsuo

    2013-01-01

    The adsorption of Cu(II) on oxidized multi-walled carbon nanotubes (oMWCNTs) as a function of contact time, pH, ionic strength, temperature, and hydroxylated fullerene (C60(OH)n) and carboxylated fullerene (C60(C(COOH)2)n) were studied under ambient conditions using batch techniques. The results showed that the adsorption of Cu(II) had rapidly reached equilibrium and the kinetic process was well described by a pseudo-second-order rate model. Cu(II) adsorption on oMWCNTs was dependent on pH but independent of ionic strength. Compared with the Freundlich model, the Langmuir model was more suitable for analyzing the adsorption isotherms. The thermodynamic parameters calculated from temperature-dependent adsorption isotherms suggested that Cu(II) adsorption on oMWCNTs was spontaneous and endothermic. The effect of C60(OH)n on Cu(II) adsorption of oMWCNTs was not significant at low C60(OH)n concentration, whereas a negative effect was observed at higher concentration. The adsorption of Cu(II) on oMWCNTs was enhanced with increasing pH values at pH adsorption of Cu(II) onto oMWCNTs at pH 4–6. The double sorption site model was applied to simulate the adsorption isotherms of Cu(II) in the presence of C60(OH)n and fitted the experimental data well. PMID:24009683

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

    Science.gov (United States)

    Åsberg, Dennis; Samuelsson, Jörgen; Fornstedt, Torgny

    2016-07-29

    A fundamental investigation of the pressure effect on individual adsorption sites was undertaken based on adsorption energy distribution and adsorption isotherm measurements. For this purpose, we measured adsorption equilibrium data at pressures ranging from 100 to 1000bar at constant flow and over a wide concentration range for three low-molecular-weight solutes, antipyrine, sodium 2-naphthalenesulfonate, and benzyltriethylammonium chloride, on an Eternity C18 stationary phase. The adsorption energy distribution was bimodal for all solutes, remaining clearly so at all pressures. The bi-Langmuir model best described the adsorption in these systems and two types of adsorption sites were identified, one with a low and another with a high energy of interaction. Evidence exists that the low-energy interactions occur at the interface between the mobile and stationary phases and that the high-energy interactions occur nearer the silica surface, deeper in the C18 layer. The contribution of each type of adsorption site to the retention factor was calculated and the change in solute molar volume from the mobile to stationary phase during the adsorption process was estimated for each type of site. The change in solute molar volume was 2-4 times larger at the high-energy site, likely because of the greater loss of solute solvation layer when penetrating deeper into the C18 layer. The association equilibrium constant increased with increasing pressure while the saturation capacity of the low-energy site remained almost unchanged. The observed increase in saturation capacity for the high-energy site did not affect the column loading capacity, which was almost identical at 50- and 950-bar pressure drops over the column. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. ADSORPTION OF SURFACTANT ON CLAYS

    Science.gov (United States)

    Surfactants used to enhance remediation of soils by soil washing are often lost in the process. Neither the amount nor the cause of this loss is known. It is assumed that clays present in the soil are responsible for the loss of the surfactant. In this papere, adsorption prope...

  5. ADSORPTION ONTO BREWERS' SPENT GRAIN

    African Journals Online (AJOL)

    user

    were obtained for both the raw and treated BSG for optimum adsorption time of 120 minutes, pH 8.0 and adsorbent dose of ... metals' values can be recovered along with their removal from the effluents [5]. However reverse osmosis and ion exchange may not be economically feasible in certain ... The variation in percentage.

  6. Thermodynamic features of dioxins’ adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Prisciandaro, Marina [Department of Industrial and Information Engineering and of Economics, University of L’Aquila, Viale Giovanni Gronchi 18, L’Aquila 67100 (Italy); Piemonte, Vincenzo, E-mail: v.piemonte@unicampus.it [Faculty of Engineering, University Campus Biomedico of Rome, Via Alvaro del Portillo 21, Rome 00128 (Italy); Mazziotti di Celso, Giuseppe [Faculty of Bioscience, University of Teramo, Via R. Balzarini, 1, 64100 Teramo (Italy); Ronconi, Silvia [Arta Abruzzo, Department of L’Aquila, Bazzano (AQ), 67100 L’Aquila (Italy); Capocelli, Mauro [Faculty of Engineering, University Campus Biomedico of Rome, Via Alvaro del Portillo 21, Rome 00128 (Italy)

    2017-02-15

    Highlights: • We develop the P-T diagram for six PCDD. • We derive theoretical adsorption isotherms according to the Langmuir’s model. • We calculate K and w{sub max} values for several temperatures. • We estimate the adsorption heat with a good agreement with literature data. - Abstract: In this paper, the six more poisonous species among all congeners of dioxin group are taken into account, and the P-T diagram for each of them is developed. Starting from the knowledge of vapour tensions and thermodynamic parameters, the theoretical adsorption isotherms are calculated according to the Langmuir’s model. In particular, the Langmuir isotherm parameters (K and w{sub max}) have been validated through the estimation of the adsorption heat (ΔH{sub ads}), which varies in the range 20–24 kJ/mol, in agreement with literature values. This result will allow to put the thermodynamical basis for a rational design of different process units devoted to dioxins removal.

  7. Adsorption Properties of Polymer Adsorbents

    Science.gov (United States)

    Hradil, Juriy

    The adsorption properties of the macroporous, hypercrosslinked, and functional polymers were studied. A series of macroporous methacrylate sorbents with different chemical structure and polarity was prepared to examine the effect of polarity and porous structure on the sorption of organic compounds from aqueous solutions.

  8. Strong and Reversible Monovalent Supramolecular Protein Immobilization

    NARCIS (Netherlands)

    Young, Jacqui F.; Nguyen, Hoang D.; Yang, Lanti; Huskens, Jurriaan; Jonkheijm, Pascal; Brunsveld, Luc

    2010-01-01

    Proteins with an iron clasp: Site-selective incorporation of a ferrocene molecule into a protein allows for easy, strong, and reversible supramolecular protein immobilization through a selective monovalent interaction of the ferrocene with a cucurbit[7]uril immobilized on a gold surface. The

  9. Thermodynamic Properties of Chromium Adsorption by Sediments ...

    African Journals Online (AJOL)

    The adsorption of Chromium from aqueous solution using river Watari sediment as an adsorbent was modeled. The influence of initial pH, solution temperature, adsorbent and adsorbate concentrations on the adsorption efficiency was investigated using batch equilibrium assays. From the results obtained for the adsorption ...

  10. Phosphorus adsorption characteristics of selected southeastern ...

    African Journals Online (AJOL)

    The phosphorus adsorption characteristics of selected Southeastern Nigerian soils from Ikom, Bende and Ihiagwa were evaluated. P adsorption isotherm was obtained by shaking soil samples with 0, 10, 20, 30, 40 and 50 ppm P in 0.01M CaCl2 solution. P adsorption maxima (b), affinity constant (k), buffering capacity and P ...

  11. adsorption characteristics and mechanisms of plantain peel ...

    African Journals Online (AJOL)

    Timothy Ademakinwa

    determined. Data evaluation showed that the adsorption of Zn and Cu followed the pseudo-second order adsorption kinetic model with the Langmuir model being the best fit for the isotherm model. The thermodynamic study revealed that the adsorption was a physisorption process which was spontaneous and endothermic ...

  12. Adsorption of polynuclear aromatic hydrocarbons from aqueous

    African Journals Online (AJOL)

    ABSTRACT. The adsorption efficiency of a new hybrid clay adsorbent for polynuclear aromatic hydrocarbons. (PAHs) is compared with known modified clay adsorbents. The new hybrid clay adsorbent (HYCA) showed far higher adsorption capacities for the adsorption of various PAH molecules compared with sodium ...

  13. Adsorption characteristics of lithium in sea water with coprecipitated alumina-magnesia gel

    International Nuclear Information System (INIS)

    Kaneko, Shoji; Takahashi, Wataru

    1988-01-01

    Alumina-magnesia mixed-oxide gel exhibited adsorptive ability for lithium in sea water attributed to weak acidic sites and micropores of diameter 20-30 A. The adsorption of lithium proceeded predominantly by the mechanism of ion-exchange, on which the facility was shown in the order of Na + > H + > NH 4 + . The elution of lithium adsorbed on the gel was complete with dilute hydrochloric acid. (author)

  14. O$_2$ adsorption trends on small supported PtNi clusters

    OpenAIRE

    Paz-Borbon, Lauro Oliver; Baletto, Francesca

    2016-01-01

    We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms. O$_2$ adsorption was studied on a variety of inequivalent sites for different structural motifs, such as truncated octahedral (TO), cuboctahedral (CO), icosahedral (Ih) and decahedral (Dh) geometries. We found that O$_2$ prefers to bind on top of two metal...

  15. Removal of nitrite from aqueous solution by Bacillus amyloliquefaciens biofilm adsorption.

    Science.gov (United States)

    Hui, Cai; Guo, Xiaoxiao; Sun, Pengfei; Khan, Rashid Azim; Zhang, Qichun; Liang, Yongchao; Zhao, Yu-Hua

    2018-01-01

    A newly verified adsorbent biofilm produced by Bacillus amyloliquefaciens DT was investigated for nitrite removal from aqueous solutions. The biofilm's characteristics and adsorption mechanism were determined, with results indicating that nitrite ions were adsorbed onto the protonated amine sites of biofilm under acidic conditions. Analysis of various factors showed that higher nitrite adsorption capacities occurred at pH amyloliquefaciens biofilm can be considered as a promising adsorbent for nitrite removal from wastewater. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Arsenic and nickel removal from water resources by adsorption

    Directory of Open Access Journals (Sweden)

    Nina Strnadová

    2005-11-01

    Full Text Available The adsorption of arsenite and arsenate onto Mg(OH2 is governed by the form of arsenic species in water. The Langmuir and Freundlich isotherm equations and Original 6.0 professional (non-linear curve fit were able to describe the arsenate adsorption process. The Langmuir isotherms constants, which relates the adsorption energy, indicated a strong binding force between arsenate and the surface of Mg(OH2. All calculated values of the separation factor RL showed that Mg(OH2 is a favourable adsorbent to uptake AsV from aquatic solutions at different initial concentrations. The separation factor’s value for arsenite was almost one (RL=1 means that the shape of the isotherm is linear. It means that Mg(OH2 is unfavourable for AsIII. The Removal of arsenate by common water treatment processes (coagulation, precipitation, or adsorption on to hydrated oxides of Fe3+ or Al3+ makes no problem. The Removal efficiency of AsV for the initial concentration 10 mg/l is up to 95-98 %. In case of AsIII, the maximum efficiency is only about 50 %.

  17. Electrostatically mediated adsorption by nanodiamond and nanocarbon particles

    Energy Technology Data Exchange (ETDEWEB)

    Gibson, Natalie M.; Luo, Tzy-Jiun Mark, E-mail: tluo@ncsu.edu; Shenderova, Olga [North Carolina State University, Department of Materials Science and Engineering (United States); Koscheev, Alexey P. [Karpov Institute of Physical Chemistry, State Scientific Center of Russian Federation (Russian Federation); Brenner, Donald W. [North Carolina State University, Department of Materials Science and Engineering (United States)

    2012-03-15

    Nanodiamond (ND) and other nanocarbon particles are popular platforms for the immobilization of molecular species. In the present research, factors affecting adsorption and desorption of propidium iodide (PI) dye, chosen as a charged molecule model, on ND and sp{sup 2} carbon nanoparticles were studied, with a size ranging from 75 to 4,305 nm. It was found that adsorption of PI molecules, as characterized by ultraviolet-visible spectroscopy, on ND particles is strongly influenced by sorbent-sorbate electrostatic interactions. Different types of NDs with a negative zeta potential were found to adsorb positively charged PI molecules, while no PI adsorption was observed for NDs with a positive zeta potential. The type and density of surface groups of negatively charged NDs greatly influenced the degree and capacity of the PI adsorbed. Ozone-purified NDs had the highest capacity for PI adsorption, due to its greater density of oxygen containing groups, i.e., acid anhydrides and carboxyls, as assessed by TDMS and TOF-SIMS. Single wall nanohorns and carbon onion particles were found to adsorb PI regardless of their zeta potential; this is likely due to {pi} bonding between the aromatic rings of PI and the graphitic surface of the materials and the internal cavity of the horns.

  18. Electrostatically mediated adsorption by nanodiamond and nanocarbon particles

    International Nuclear Information System (INIS)

    Gibson, Natalie M.; Luo, Tzy-Jiun Mark; Shenderova, Olga; Koscheev, Alexey P.; Brenner, Donald W.

    2012-01-01

    Nanodiamond (ND) and other nanocarbon particles are popular platforms for the immobilization of molecular species. In the present research, factors affecting adsorption and desorption of propidium iodide (PI) dye, chosen as a charged molecule model, on ND and sp 2 carbon nanoparticles were studied, with a size ranging from 75 to 4,305 nm. It was found that adsorption of PI molecules, as characterized by ultraviolet–visible spectroscopy, on ND particles is strongly influenced by sorbent-sorbate electrostatic interactions. Different types of NDs with a negative zeta potential were found to adsorb positively charged PI molecules, while no PI adsorption was observed for NDs with a positive zeta potential. The type and density of surface groups of negatively charged NDs greatly influenced the degree and capacity of the PI adsorbed. Ozone-purified NDs had the highest capacity for PI adsorption, due to its greater density of oxygen containing groups, i.e., acid anhydrides and carboxyls, as assessed by TDMS and TOF–SIMS. Single wall nanohorns and carbon onion particles were found to adsorb PI regardless of their zeta potential; this is likely due to π bonding between the aromatic rings of PI and the graphitic surface of the materials and the internal cavity of the horns.

  19. Adsorption of Water and Ethanol in MFI-Type Zeolites

    KAUST Repository

    Zhang, Ke

    2012-06-12

    Water and ethanol vapor adsorption phenomena are investigated systematically on a series of MFI-type zeolites: silicalite-1 samples synthesized via both alkaline (OH -) and fluoride (F -) routes, and ZSM-5 samples with different Si/Al ratios as well as different charge-balancing cations. Full isotherms (0.05-0.95 activity) over the range 25-55 °C are presented, and the lowest total water uptake ever reported in the literature is shown for silicalite-1 made via a fluoride-mediated route wherein internal silanol defects are significantly reduced. At a water activity level of 0.95 (35 °C), the total water uptake by silicalite-1 (F -) was found to be 0.263 mmol/g, which was only 12.6%, 9.8%, and 3.3% of the capacity for silicalite-1 (OH -), H-ZSM-5 (Si/Al:140), and H-ZSM-5 (Si/Al:15), respectively, under the same conditions. While water adsorption shows distinct isotherms for different MFI-type zeolites due to the difference in the concentration, distribution, and types of hydrophilic sites, the ethanol adsorption isotherms present relatively comparable results because of the overall organophilic nature of the zeolite framework. Due to the dramatic differences in the sorption behavior with the different sorbate-sorbent pairs, different models are applied to correlate and analyze the sorption isotherms. An adsorption potential theory was used to fit the water adsorption isotherms on all MFI-type zeolite adsorbents studied. The Langmuir model and Sircar\\'s model are applied to describe ethanol adsorption on silicalite-1 and ZSM-5 samples, respectively. An ideal ethanol/water adsorption selectivity (α) was estimated for the fluoride-mediated silicalite-1. At 35 °C, α was estimated to be 36 for a 5 mol % ethanol solution in water increasing to 53 at an ethanol concentration of 1 mol %. The adsorption data demonstrate that silicalite-1 made via the fluoride-mediated route is a promising candidate for ethanol extraction from dilute ethanol-water solutions. © 2012

  20. Reduction of Polymer Adsorption on Reservoir Rocks Réduction de l'adsorption des polymères sur les roches réservoirs

    Directory of Open Access Journals (Sweden)

    Chauveteau G.

    2006-11-01

    Full Text Available The adsorption properties of polyacrylamides and xanthans on mineral surfaces carrying silanol and aluminol groups such as sand and kaolinite are described. The influence of the main parameters such as the nature of adsorption sites, surface charge, chemical structure and conformation of polymer and interactions of mono- and divalent ions with polymer and mineral surface has been investigated and interpreted. Some operating parameters in polymer flooding such as pH and salinity of injected solution, the nature of the polymer and its degree of ionicity were found to be determining factors from the adsorption level. The results give key elements for reducing adsorption by a proper choice of polymer nature and ionicity and of injection conditions. Les propriétés d'adsorption des polyacrylamides et des xanthanes sur des surfaces minérales portant des groupements silanols et aluminols comme le sable et la kaolinite ont été examinées. L'influence de différents paramètres est analysée : nature des sites d'adsorption, charge de surface, structure chimique et conformation du polymère, interactions des ions mono et divalents avec la surface. Il apparaît que le pH et la salinité de la solution injectée, la nature du polymère et, en particulier son degré d'ionicité, qui sont les paramètres opérationnels lors d'une injection de polymère destinée à augmenter le taux de récupération du pétrole, sont déterminants en ce qui concerne les niveaux d'adsorption. On en déduit les principaux moyens pour réduire l'adsorption dans un cas d'application donné.

  1. Adsorption from solutions of non-electrolytes

    CERN Document Server

    Kipling, J J

    1965-01-01

    Adsorption from Solutions of Non-Electrolytes provides a general discussion of the subject, which has so far been given little or no attention in current textbooks of physical chemistry. A general view of the subject is particularly needed at a time when we wish to see how far it will be possible to use theories of solutions to explain the phenomena of adsorption. The book opens with an introductory chapter on the types of interface, aspects of adsorption from solution, types of adsorption, and classification of systems. This is followed by separate chapters on experimental methods, adsorption

  2. Graphene magnetism induced by covalent adsorption of aromatic radicals.

    Science.gov (United States)

    Lin, He; Fratesi, Guido; Brivio, Gian Paolo

    2015-01-21

    We report a computational study of adsorption of aromatic radicals onto graphene, with the aim of understanding the effect of covalent molecular functionalization on the magnetic and structural properties of graphene. Our results show that the adsorption of an aromatic radical like phenyl also functionalized with donor or acceptor groups generates a band gap and two spin-dependent midgap states, one located above and the other below the Fermi energy of pristine graphene, which cause a net magnetic moment. Due to the interaction between the radical and graphene, we find that the carbon atom on the adsorption site is lifted out of the graphene plane, and its pz orbital is removed from the π band system, leaving the electrons in the other sublattice unpaired, which results in nonzero magnetism. But the band gap of the full system is insensitive to the different attached species and the midgap states are independent of the alignment of the molecular orbitals, so that the magnetic moment is the same for the various radicals studied. The net result of the radical adsorption is to have almost the same aromatic species as those in the gas phase but anchored on a surface.

  3. Prediction of iodide adsorption on oxides by surface complexation modeling with spectroscopic confirmation.

    Science.gov (United States)

    Nagata, Takahiro; Fukushi, Keisuke; Takahashi, Yoshio

    2009-04-15

    A deficiency in environmental iodine can cause a number of health problems. Understanding how iodine is sequestered by materials is helpful for evaluating and developing methods for minimizing human health effects related to iodine. In addition, (129)I is considered to be strategically important for safety assessment of underground radioactive waste disposal. To assess the long-term stability of disposed radioactive waste, an understanding of (129)I adsorption on geologic materials is essential. Therefore, the adsorption of I(-) on naturally occurring oxides is of environmental concern. The surface charges of hydrous ferric oxide (HFO) in NaI electrolyte solutions were measured by potentiometric acid-base titration. The surface charge data were analyzed by means of an extended triple-layer model (ETLM) for surface complexation modeling to obtain the I(-) adsorption reaction and its equilibrium constant. The adsorption of I(-) was determined to be an outer-sphere process from ETLM analysis, which was consistent with independent X-ray absorption near-edge structure (XANES) observation of I(-) adsorbed on HFO. The adsorption equilibrium constants for I(-) on beta-TiO(2) and gamma-Al(2)O(3) were also evaluated by analyzing the surface charge data of these oxides in NaI solution as reported in the literature. Comparison of these adsorption equilibrium constants for HFO, beta-TiO(2), and gamma-Al(2)O(3) based on site-occupancy standard states permitted prediction of I(-) adsorption equilibrium constants for all oxides by means of the Born solvation theory. The batch adsorption data for I(-) on HFO and amorphous aluminum oxide were reasonably reproduced by ETLM with the predicted equilibrium constants, confirming the validity of the present approach. Using the predicted adsorption equilibrium constants, we calculated distribution coefficient (K(d)) values for I(-) adsorption on common soil minerals as a function of pH and ionic strength.

  4. Effect of humic acid preloading on phosphate adsorption onto zirconium-modified zeolite.

    Science.gov (United States)

    Lin, Jianwei; Zhang, Zhe; Zhan, Yanhui

    2017-05-01

    A zirconium-modified zeolite (ZrMZ) was prepared, and then, humic acid (HA) was immobilized on the ZrMZ surface to prepare HA-loaded ZrMZ (HA-ZrMZ). The obtained ZrMZ and HA-ZrMZ were characterized by energy dispersive X-ray spectroscopy, elemental analyzer, N 2 adsorption/desorption isotherms, pH at the point of zero charge, and X-ray photoelectron spectroscopy. The adsorption characteristics of phosphate on ZrMZ and HA-ZrMZ were comparatively investigated in batch mode. The adsorption mechanism of phosphate on ZrMZ and HA-ZrMZ was investigated by ionic strength effect and 31 P nuclear magnetic resonance. The mechanism for phosphate adsorption onto ZrMZ was the formation of inner-sphere phosphate complexes at the solid/solution interface. The preloading of HA on ZrMZ reduced the phosphate adsorption capacity, and the more the HA loading amount, the lower the phosphate adsorption capacity. However, the preloading of HA on ZrMZ did not change the phosphate adsorption mechanism; i.e., the formation of inner-sphere phosphate surface complexes was still responsible for the adsorption of phosphate on HA-ZrMZ. The decreased phosphate adsorption capacity for ZrMZ after HA coating could be attributed to the fact that the coating of HA on ZrMZ reduced the amount of binding active sites available for phosphate adsorption, changed the adsorbent surface charges, and reduced the specific surface areas and pore volumes of ZrMZ.

  5. Shuttle inhibition by chemical adsorption of lithium polysulfides in B and N co-doped graphene for Li-S batteries.

    Science.gov (United States)

    Li, Fen; Su, Yan; Zhao, Jijun

    2016-09-14

    The advance of lithium sulfur batteries is now greatly restricted by the fast capacity fading induced by shuttle effect. Using first-principles calculations, various vacancies, N doping, and B,N co-doping in graphene sheets have been systematically explored for lithium polysufides entrapped in Li-S batteries. The LiS, LiC, LiN and SB bonds and Hirshfeld charges in the Li 2 S 6 adsorbed defective graphene systems have been analyzed to understand the intrinsic mechanism of retaining lithium polysulfides in these systems. Total and local densities of states analyses elucidate the strongest adsorption sites among the N and B-N co-doped graphene systems. The overall electrochemical performance of Li-S batteries varies with the types of defects in graphene. Among the defective graphene systems, only the reconstructed pyrrole-like vacancy is effective for retaining lithium polysulfides. N doping induces a strong LiN interaction in the defective graphene systems, in which the pyrrolic N rather than the pyridinic N plays a dominant role in trapping of lithium polysulfides. The shuttle effect can be further depressed via pyrrolic B,N co-doped defective graphene materials, especially the G-B-N-hex system with extremely strong adsorption of lithium polysulfides (4-5 eV), and simultaneous contribution from the strong LiN and SB interactions.

  6. From aggregative adsorption to surface depletion

    DEFF Research Database (Denmark)

    Rother, Gernot; Müter, Dirk; Bock, Henry

    2017-01-01

    Adsorption of a short-chain nonionic amphiphile (C6E3) at the surface of mesoporous silica glass (CPG) was studied by a combination of adsorption measurements and mesoscale simulations. Adsorption measurements covering a wide composition range of the C6E3 + water system show that no adsorption...... occurs up to the critical micelle concentration, at which a sharp increase of adsorption is observed that is attributed to ad-micelle formation at the pore walls. Intriguingly, as the concentration is increased further, the surface excess of the amphiphile begins to decrease and eventually becomes...... negative, which corresponds to preferential adsorption of water rather than amphiphile at high amphiphile concentrations. The existence of such a surface-azeotropic point has not previously been reported in the surfactant adsorption field. Dissipative particle dynamics simulations were performed to reveal...

  7. Adsorption of ethanol on V2O5 (010) surface for gas-sensing applications: Ab initio investigation

    International Nuclear Information System (INIS)

    Qin, Yuxiang; Cui, Mengyang; Ye, Zhenhua

    2016-01-01

    Highlights: • Ethanol adsorbed on V 2 O 5 (010) surface was investigated by ab initio calculations. • Ethanol prefers to adsorb on “Hill”-like surface, rather than“Valley”-like region. • Surface O 1(H) site plays a key role to dominate the ethanol adsorption process. • Sensing mechanism is related with electronic structure and electron redistribution. • Gas sensitivity is reflected by quantitative electron population analysis. - Abstract: The adsorption of ethanol on V 2 O 5 (010) surface was investigated by means of density functional theory (DFT) with a combined generalized gradient approximation (GGA) plus Hubbard U approach to exploit the potential sensing applications. The adsorption configurations were first constructed by considering different orientations of ethanol molecule to V and O sites on the “Hill”- and “Valley”-like regions of corrugated (010) surface. It is found that ethanol molecule can adsorb on whole surface in multiple stable configurations. Nevertheless the molecular adsorption on the “Hill”-like surface is calculated to occur preferentially, and the single coordinated oxygen on “Hill”-like surface (O 1(H) ) acting as the most energetically favorable adsorption site shows the strongest adsorption ability to ethanol molecule. Surface adsorption of ethanol tunes the electronic structure of V 2 O 5 and cause an n-doping effect. As a consequence, the Fermi levels shift toward the conductive bond increasing the charge carrier concentration of electrons in adsorbed V 2 O 5 . The sensitive electronic structure and the multiple stable configurations to ethanol adsorption highlight the high adsorption activity and then the potential of V 2 O 5 (010) surface applied to high sensitive sensor for ethanol vapor detection. Further Mulliken population and Natural bond orbital (NBO) calculations quantify the electron transfer from the adsorbed ethanol to the surface, and correlates the adsorption ability of surface sites

  8. Strong efficiency improvement in dye-sensitized solar cells by novel multi-dimensional TiO2 photoelectrode

    Science.gov (United States)

    Zhao, Fengyang; Ma, Rong; Jiang, Yongjian

    2018-03-01

    Titanium dioxide (TiO2) based dye-sensitized solar cells (DSSCs) often exhibit superior power conversion performance. Here we report a DSSC with novel hierarchical TiO2 composite structure (TCS) composed of anatase TiO2 micro-spheres and rutile TiO2 nanobelt framework by hydrothermal approach for high-performance. As photoanode, the TCS based DSSC shows a strong efficiency enhancement by 58% compared with Degussa TiO2 (P25)-DSSC (4.33%). The excellent performance is mainly attribute to its special multi-dimensional structures of TiO2: much active sites of 0D nanoparticle with exposed excellent {001} facet, special electronic transmission channel of 1D nanobelt, good dye adsorption capacity of 2D nanosheet and high light scattering ability of 3D micro-spheres. The novel multi-dimensional TCS materials will open up a new avenue to the electronic devices fields.

  9. Strong seismic ground motion propagation

    International Nuclear Information System (INIS)

    Seale, S.; Archuleta, R.; Pecker, A.; Bouchon, M.; Mohammadioun, G.; Murphy, A.; Mohammadioun, B.

    1988-10-01

    At the McGee Creek, California, site, 3-component strong-motion accelerometers are located at depths of 166 m, 35 m and 0 m. The surface material is glacial moraine, to a depth of 30.5 m, overlying homfels. Accelerations were recorded from two California earthquakes: Round Valley, M L 5.8, November 23, 1984, 18:08 UTC and Chalfant Valley, M L 6.4, July 21, 1986, 14:42 UTC. By separating out the SH components of acceleration, we were able to determine the orientations of the downhole instruments. By separating out the SV component of acceleration, we were able to determine the approximate angle of incidence of the signal at 166 m. A constant phase velocity Haskell-Thomson model was applied to generate synthetic SH seismograms at the surface using the accelerations recorded at 166 m. In the frequency band 0.0 - 10.0 Hz, we compared the filtered synthetic records to the filtered surface data. The onset of the SH pulse is clearly seen, as are the reflections from the interface at 30.5 m. The synthetic record closely matches the data in amplitude and phase. The fit between the synthetic accelerogram and the data shows that the seismic amplification at the surface is a result of the contrast of the impedances (shear stiffnesses) of the near surface materials

  10. Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111)

    DEFF Research Database (Denmark)

    Watwe, R.M.; Cortright, R.D.; Mavrikakis, Manos

    2001-01-01

    Density functional theory, employing periodic slab calculations, was used to investigate the interactions of ethylene and oxygen with Pt(111) and Pt3Sn(111). The predicted energetics and structures of adsorbed species on Pt(111) are in good agreement with experimental data. The binding energies...... of pi -bonded ethylene, di-sigma -bonded ethylene, and ethylidyne species are weaker on Pt3Sn(111) than on Pt(111) by 21, 31, and 50 kJ/mol, respectively. Hence, the electronic effect of Sn on the adsorption of ethylene depends on the type of adsorption site, with adsorption on three-fold site weakened...

  11. Hydrogen Adsorption on Nanoporous Biocarbon

    Science.gov (United States)

    Wood, M. B.; Burress, J. W.; Lapilli, C. M.; Pfeifer, P.; Shah, P. S.; Suppes, G. J.; Dillon, A. C.; Parilla, P. A.

    2007-03-01

    As a part of the Alliance for Collaborative Research in Alternative Fuel Technology (http://all-craft.missouri.edu) we study activated carbons made from corncob, optimized for storing methane and hydrogen (H2) by physisorption at low pressure. We report here: (a) storage capacities of 73-91 g H2/kg carbon at 77 K and 47 bar, validated in three different laboratories (the 2010 DOE target is 60 g H2/kg system); (b) binding energies from H2 adsorption isotherms (c) temperature-programmed desorption data; (d) degree of graphitization of the carbon surface from Raman spectra; (e) pore structure of carbon from nitrogen and methane adsorption isotherms, and small-angle x-ray scattering. The structural analysis shows that the carbon is highly microporous and that the pore space is highly correlated (micropores do not scatter independently).

  12. Enthalpies of proton adsorption onto Bacillus licheniformis at 25, 37, 50, and 75 °C

    Science.gov (United States)

    Gorman-Lewis, Drew

    2011-03-01

    Understanding bacterial surface reactivity requires many different lines of investigation. Toward this end, we used isothermal titration calorimetry to measure heats of proton adsorption onto a Gram positive thermophile Bacillus licheniformis at 25, 37, 50, and 75 °C. Proton adsorption under all conditions exhibited exothermic heat production. Below pH 4.5, exothermic heats decreased as temperature increased above 37 °C; above pH 4.5, there was no significant difference in heats evolved at the temperatures investigated. Total proton uptake did not vary significantly with temperature. Site-specific enthalpies and entropies were calculated by applying a 4-site, non-electrostatic surface complexation model to the calorimetric data. Interpretation of site-specific enthalpies and entropies of proton adsorption for site L1, L2, and L4 are consistent with previous interpretations of phosphoryl, carboxyl, and hydroxyl/amine site-identities, respectively, and with previous calorimetric measurements of proton adsorption onto mesophilic species. Enthalpies and entropies for surface site L3 are not consistent with the commonly inferred phosphoryl site-identity and are more consistent with sulfhydryl functional groups. These results reveal intricacies of surface reactivity that are not detectable by other methods.

  13. Characterization of pore structure of several activated carbons with different radon adsorption capabilities

    International Nuclear Information System (INIS)

    Wang Qingbo; Qu Jingyuan; Cao Jianzhu; Zhu Wenkai; Zhou Baichang; Cheng Jinchang; Zhang Huimin

    2011-01-01

    The radon dynamic adsorption coefficients (DAC) of four types of activated carbons measured in radon room are different from each other. The pore structures (specific surface area, pore size distribution, pore volume, etc.) influence the adsorption ability significantly. Physical adsorption of inert nitrogen was used for evaluation pore structures of those four activated carbon samples. The results show that activated carbon with specific surface area about 800 m 2 /g has the strong adsorption ability to radon and when the specific surface areas are close, the adsorption ability to radon increases with the micropore specific surface's percentage. Pore size distribution (PSD) was calculated by H-K, BJH and density function theory (DFT). The Micropore size distribution calculation by H-K method shows that pore with size between 0.7-2 nm plays the most important role for adsorption of radon. Mesopore size distribution calculated by BJH method and DFT method shows that mesopore distribution with discrete peaks is more useful to help radon adsorption on activated carbons. (authors)

  14. Adsorption Behavior of Selective Recognition Functionalized Biochar to Cd(II in Wastewater

    Directory of Open Access Journals (Sweden)

    Shiqiu Zhang

    2018-02-01

    Full Text Available Biochar is an excellent absorbent for most heavy metal ions and organic pollutants with high specific surface area, strong aperture structure, high stability, higher cation exchange capacity and rich surface functional groups. To improve the selective adsorption capacity of biochar to designated heavy metal ions, biochar prepared by agricultural waste is modified via Ionic-Imprinted Technique. Fourier transform infrared (FT-IR spectra analysis and X-ray photoelectron spectroscopy (XPS analysis of imprinted biochar (IB indicate that 3-Mercaptopropyltrimethoxysilane is grafted on biochar surface through Si–O–Si bonds. The results of adsorption experiments indicate that the suitable pH range is about 3.0–8.0, the dosage is 2.0 g·L−1, and the adsorption equilibrium is reached within 960 min. In addition, the data match pseudo-second-order kinetic model and Langmuir model well. The computation results of adsorption thermodynamics and stoichiometric displacement theory of adsorption (SDT-A prove that the adsorption process is spontaneous and endothermic. Finally, IB possesses a higher selectivity adsorption to Cd(II and a better reuse capacity. The functionalized biochar could solidify designated ions stably.

  15. Adsorption of Mefenamic Acid From Water by Bentonite Poly urea formaldehyde Composite Adsorbent

    Directory of Open Access Journals (Sweden)

    Basma Abbas Abdel Majeed

    2017-07-01

    Full Text Available Poly urea formaldehyde –Bentonite (PUF-Bentonite composite was tested as new adsorbent for removal of mefenamic acid (MA from simulated wastewater in batch adsorption procedure. Developed a method for preparing poly urea formaldehyde gel in basic media by using condensation polymerization. Adsorption experiments were carried out as a function of water pH, temperature, contact time, adsorbent dose and initial MA concentration .Effect of sharing surface with other analgesic pharmaceuticals at different pH also studied. The adsorption of MA was found to be strongly dependent to pH. The Freundlich isotherm model showed a good fit to the equilibrium adsorption data. From Dubinin–Radushkevich model the mean free energy (E was calculated and the value of 5 KJ/mole indicated that the main mechanism governing the adsorption of MA on PUF-Bentonite composite was physical in nature. The kinetics of adsorption tested for first order, pseudo second order models and Elovich’s equation, results showed the adsorption followed the pseudo-second-order model

  16. Random sequential adsorption of cubes.

    Science.gov (United States)

    Cieśla, Michał; Kubala, Piotr

    2018-01-14

    Random packings built of cubes are studied numerically using a random sequential adsorption algorithm. To compare the obtained results with previous reports, three different models of cube orientation sampling were used. Also, three different cube-cube intersection algorithms were tested to find the most efficient one. The study focuses on the mean saturated packing fraction as well as kinetics of packing growth. Microstructural properties of packings were analyzed using density autocorrelation function.

  17. Water vapour adsorption on coal

    Czech Academy of Sciences Publication Activity Database

    Švábová, Martina; Weishauptová, Zuzana; Přibyl, Oldřich

    2011-01-01

    Roč. 90, č. 5 (2011), s. 1892-1899 ISSN 0016-2361 R&D Projects: GA ČR GA106/08/1146 Institutional research plan: CEZ:AV0Z30460519 Keywords : water vapour * adsorption * kinetics Subject RIV: DI - Air Pollution ; Quality Impact factor: 3.248, year: 2011 http://www.sciencedirect.com/science/article/pii/S001623611100007X

  18. Adsorption of hydroxamate siderophores and EDTA on goethite in the presence of the surfactant sodium dodecyl sulfate

    Directory of Open Access Journals (Sweden)

    Xu Jide

    2009-06-01

    Full Text Available Abstract Siderophore-promoted iron acquisition by microorganisms usually occurs in the presence of other organic molecules, including biosurfactants. We have investigated the influence of the anionic surfactant sodium dodecyl sulfate (SDS on the adsorption of the siderophores DFOB (cationic and DFOD (neutral and the ligand EDTA (anionic onto goethite (α-FeOOH at pH 6. We also studied the adsorption of the corresponding 1:1 Fe(III-ligand complexes, which are products of the dissolution process. Adsorption of the two free siderophores increased in a similar fashion with increasing SDS concentration, despite their difference in molecule charge. In contrast, SDS had little effect on the adsorption of EDTA. Adsorption of the Fe-DFOB and Fe-DFOD complexes also increased with increasing SDS concentrations, while adsorption of Fe-EDTA decreased. Our results suggest that hydrophobic interactions between adsorbed surfactants and siderophores are more important than electrostatic interactions. However, for strongly hydrophilic molecules, such as EDTA and its iron complex, the influence of SDS on their adsorption seems to depend on their tendency to form inner-sphere or outer-sphere surface complexes. Our results demonstrate that surfactants have a strong influence on the adsorption of siderophores to Fe oxides, which has important implications for siderophore-promoted dissolution of iron oxides and biological iron acquisition.

  19. Studying the role of common membrane surface functionalities on adsorption and cleaning of organic foulants using QCM-D.

    Science.gov (United States)

    Contreras, Alison E; Steiner, Zvi; Miao, Jing; Kasher, Roni; Li, Qilin

    2011-08-01

    Adsorption of organic foulants on nanofiltration (NF) and reverse osmosis (RO) membrane surfaces strongly affects subsequent fouling behavior by modifying the membrane surface. In this study, impact on organic foulant adsorption of specific chemistries including those in commercial thin-film composite membranes was investigated using self-assembled monolayers with seven different ending chemical functionalities (-CH(3), -O-phenyl, -NH(2), ethylene-glycol, -COOH, -CONH(2), and -OH). Adsorption and cleaning of protein (bovine serum albumin) and polysaccharide (sodium alginate) model foulants in two solution conditions were measured using quartz crystal microbalance with dissipation monitoring, and were found to strongly depend on surface functionality. Alginate adsorption correlated with surface hydrophobicity as measured by water contact angle in air; however, adsorption of BSA on hydrophilic -COOH, -NH(2), and -CONH(2) surfaces was high and dominated by hydrogen bond formation and electrostatic attraction. Adsorption of both BSA and alginate was the fastest on -COOH, and adsorption on -NH(2) and -CONH(2) was difficult to remove by surfactant cleaning. BSA adsorption kinetics was shown to be markedly faster than that of alginate, suggesting its importance in the formation of the conditioning layer. Surface modification to render -OH or ethylene-glycol functionalities are expected to reduce membrane fouling.

  20. Application of a site-binding, electrical, double-layer model to nuclear waste disposal

    International Nuclear Information System (INIS)

    Relyea, J.F.; Silva, R.J.

    1981-09-01

    A site-binding, electrical, double-layer adsorption model has been applied to adsorption of Cs for both a montmorillonite clay and powdered SiO 2 . Agreement between experimental and predicted results indicates that C/sub s/ + is adsorbed by a simple cation-exchange mechanism. Further application of a combination equilibrium thermodynamic model and site-binding, electrical, double-layer adsorption model has been made to predict the behavior of U(VI) in solutions contacting either the montmorillonite clay or powdered SiO 2 . Experimentally determined U solution concentrations have been used to select what is felt to be the best available thermodynamic data for U under oxidizing conditions. Given the existing information about the probable U solution species, it was possible to determine that UO 2 +2 is most likely adsorbed by cation-exchange at pH 5. At higher values (pH 7 and 9), it was shown that UO 2 (OH) 2 0 is probably the most strongly adsorbed U solution species. It was also found that high NaCl solution concentrations at higher pH values lowered U concentrations (either because of enhanced sorption or lowered solubility); however, the mechanism responsible for this behavior has not been determined

  1. Effect of the degree of oxidation and defects of graphene oxide on adsorption of Cu2+ from aqueous solution

    Science.gov (United States)

    Tan, Ping; Bi, Qi; Hu, Yongyou; Fang, Zheng; Chen, Yuancai; Cheng, Jianhua

    2017-11-01

    Graphene oxide (GO) is a promising adsorbent for heavy metal ions from water. However, the relationship between the degree of oxidation and defects of GO and the adsorption performance has been rarely reported. In this study, a series of GO with different degree of oxidation (GO1, GO5, GO6) and defects (GO1-GO4) were prepared by the improved Hummers method and were employed to explore the relationship between the degree of oxidation and defects of GO and the Cu2+ adsorption. The results showed that the adsorption of Cu2+ on GO was strongly dependent on the degree of oxidation and independent of the defects under various pH levels and ionic strength. The adsorption isotherms of Cu2+ on GO with different degree of oxidation and defects were well described by the Langmuir model and the maximum adsorption capacity of GO for Cu2+ increased with the improvement of the degree of oxidation but was independent of the defects, indicating that the adsorption of Cu2+ on GO was mainly proportional to the degree of oxidation but become insignificant in the structure integrity of aromatic matrixes, which might be due to the shielding effect of oxygen-containing groups. The adsorption of Cu2+ on GO with different degree of oxidation and defects reached an equilibrium state after 50 min, the adsorption kinetics followed the pseudo-second-order model and the adsorption process was controlled by the degree of oxidation.

  2. Adsorption of hydrogen in Scandium/Titanium decorated nitrogen doped carbon nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Mananghaya, Michael, E-mail: mikemananghaya@gmail.com [De La Salle University, 2401 Taft Ave, 0922, Manila (Philippines); DLSU STC Laguna Boulevard, LTI Spine Road Barangays Biñan and Malamig, Biñan City, Laguna (Philippines); DOST-ASTHRDP, PCIEERD, Gen. Santos Ave., Bicutan, Taguig City 1631 (Philippines); Belo, Lawrence Phoa; Beltran, Arnel [De La Salle University, 2401 Taft Ave, 0922, Manila (Philippines); DLSU STC Laguna Boulevard, LTI Spine Road Barangays Biñan and Malamig, Biñan City, Laguna (Philippines)

    2016-09-01

    Nitrogen doped Carbon Nanotube with divacancy (4ND-CN{sub x}NT) that is decorated with Scandium and Titanium as potential hydrogen storage medium using the pseudo potential density functional method was investigated. Highly localized states near the Fermi level, which are derived from the nitrogen defects, contribute to strong Sc and Ti bindings, which prevent metal aggregation and improve the material stability. A detailed Comparison of the Hydrogen adsorption capability with promising system-weight efficiency of Sc over Ti was elucidated when functionalized with 4ND-CN{sub x}NT. Finally, the (Sc/4ND){sub 10}-CN{sub x}CNT composite material has a thermodynamically favorable adsorption and consecutive adsorption energy for ideal reversible adsorption and desorption of hydrogen at room temperature such that it can hold at least 5.8 wt% hydrogen molecules at the LDA and GGA level. - Highlights: • Carbon Nanotube with divacancy (4ND-CN{sub x}NT) decorated with Sc and Ti. • Nitrogen defects, contribute to strong Sc and Ti bindings. • H{sub 2} and (Sc/4ND){sub 10}-CN{sub x}CNT has a favorable adsorption. • 5.8 wt% adsorption at the LDA and GGA level.

  3. Adsorption characteristics of Pb(II) from aqueous solutions onto a natural biosorbent, fallen arborvitae leaves.

    Science.gov (United States)

    Shi, Jie; Zhao, Zhiwei; Liang, Zhijie; Sun, Tianyi

    2016-01-01

    In this study, the potential of the oriental arborvitae leaves for the adsorption of Pb(II) from aqueous solutions was evaluated. Brunauer-Emmett-Teller analysis showed that the surface area of arborvitae leaves was 29.52 m(2)/g with pore diameter ranging from 2 to 50 nm. X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy showed C-C or C-H, C-O, and O-C=O were the main groups on the arborvitae leaves, which were the main sites for surface complexation. Finally, effects of adsorbent dose, initial pH, contact time, and coexisting natural organic matters (humic acid (HA)) on the adsorption of Pb(II) were investigated. The results indicated that the pHZPC (adsorbents with zero point charge at this pH) was 5.3 and the adsorption reached equilibrium in 120 min. Isotherm simulations revealed that the natural arborvitae leaves exhibit effective adsorption for Pb(II) in aqueous solution, giving adsorptive affinity and capacity in an order of 'no HA' > 5 mg/L HA > 10 mg/L HA, and according to the Langmuir models, the maximum adsorptions of Pb(II) were 43.67 mg/g, 38.61 mg/g and 35.97 mg/g, respectively. The results demonstrated that the oriental arborvitae leaves showed high potentials for the adsorption of Pb(II) from aqueous solutions.

  4. Perchlorate adsorption and desorption on activated carbon and anion exchange resin.

    Science.gov (United States)

    Yoon, In-Ho; Meng, Xiaoguang; Wang, Chao; Kim, Kyoung-Woong; Bang, Sunbaek; Choe, Eunyoung; Lippincott, Lee

    2009-05-15

    The mechanisms of perchlorate adsorption on activated carbon (AC) and anion exchange resin (SR-7 resin) were investigated using Raman, FTIR, and zeta potential analyses. Batch adsorption and desorption results demonstrated that the adsorption of perchlorate by AC and SR-7 resin was reversible. The reversibility of perchlorate adsorption by the resin was also proved by column regeneration test. Solution pH significantly affected perchlorate adsorption and the zeta potential of AC, while it did not influence perchlorate adsorption and the zeta potential of resin. Zeta potential measurements showed that perchlorate was adsorbed on the negatively charged AC surface. Raman spectra indicated the adsorption resulted in an obvious position shift of the perchlorate peak, suggesting that perchlorate was associated with functional groups on AC at neutral pH through interactions stronger than electrostatic interaction. The adsorbed perchlorate on the resin exhibited a Raman peak at similar position as the aqueous perchlorate, indicating that perchlorate was adsorbed on the resin through electrostatic attraction between the anion and positively charged surface sites.

  5. Adsorption of cationic dye methylene blue onto activated carbon obtained from horse chestnut kernel

    Directory of Open Access Journals (Sweden)

    Momčilović Milan Z.

    2011-01-01

    Full Text Available Horse chestnut kernel was used as the precursor for the preparation of powdered activated carbon using phosphoric acid as the activating agent. Batch adsorption experiments for the adsorption of cationic dye methylene blue from aqueous solutions were carried out using the obtained carbon as adsorbent. Equilibrium and kinetic experiments were conducted. The equilibrium data were fitted with the Langmuir, Freundlich and Temkin theoretical isotherm models. The best results was obtained in the case of Langmuir model, which indicates that monolayer adsorption occurs on finite number of the active adsorption sites on the carbon surface. The kinetic data were fitted with pseudo-first, pseudo-second, Elovich and interparticle diffusion model. Pseudo-second order model and Elovich model showed the best results of the kinetic data. The increasing of the solution pH led to a higher uptake of methylene blue due to the fact that competitive adsorption of methylene blue cation and proton exists in acidic solutions. The adsorption capacity for methylene blue in equilibrium study was significant (168.93 mg g-1. Comparison of the adsorption capacities of methylene blue onto activated carbons derived from various alternative precursors proves chestnut kernel to be efficient and low-cost material which could be substantially deployed in the future.

  6. Adsorption decontamination of radioactive waste solvent by activated alumina and bauxites

    International Nuclear Information System (INIS)

    Hassan, N.M.; Marra, J.C.; Kyser, E.A.

    1994-01-01

    An adsorption process utilizing activated alumina and activated bauxite adsorbents was evaluated as a function of operating parameters for the removal of low level radioactive contaminants from organic waste solvent generated in the fuel reprocessing facilities and support operations at Savannah River Site. The waste solvent, 30% volume tributyl phosphate in n-paraffin diluent, was degraded due to hydrolysis and radiolysis reactions of tributyl phosphate and n-paraffin diluent, producing fission product binding degradation impurities. The process, which has the potential for removing these activity-binding degradation impurities from the solvent, was operated downflow through glass columns packed with activated alumina and activated bauxite adsorbents. Experimental breakthrough curves were obtained under various operating temperatures and flow rates. The results show that the adsorption capacity of the activated alumina was in the order 10 4 dpm/g and the capacity of the activated bauxite was 10 5 dpm/g. The performance of the adsorption process was evaluated in terms of dynamic parameters (i.e. adsorption capacity, the height and the efficiency of adsorption zone) in such a way as to maximize the adsorption capacity and to minimize the height of the mass transfer or adsorption zone

  7. Kinetics and thermodynamics of aqueous Cu(II adsorption on heat regenerated spent bleaching earth

    Directory of Open Access Journals (Sweden)

    Enos W. Wambu

    2011-08-01

    Full Text Available This study investigated the kinetics and thermodynamics of copper(II removal from aqueous solutions using spent bleaching earth (SBE. The spent bleaching earth, a waste material from edible oil processing industries, was reactivated by heat treatment at 370 oC after residual oil extraction in excess methyl-ethyl ketone. Copper adsorption tests were carried out at room temperature (22±3 oC using 5.4 x 10-3C M metal concentrations. More than 70% metal removal was recorded in the first four hours although adsorption continued to rise to within 90% at 42 hours. The pH, adsorbent dosage and initial concentrations were master variables affecting RSBE adsorption of Cu(II ions. The adsorption equilibrium was adequately described by the Dubinin-Radushkevich (D-R and the Temkin isotherms and the maximum sorption capacity derived from the D-R isotherm was compared with those of some other low cost adsorbents. The adsorption process was found to follow Lagergren Pseudo-second order kinetics complimented by intra-particle diffusion kinetics at prolonged periods of equilibration. Based on the D-R isotherm adsorption energy and the thermodynamic adsorption free energy ∆G, it was suggested that the process is spontaneous and based on electrostatic interactions between the metal ions and exposed active sites in the adsorbent surface.

  8. Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2 hydroxylated surfaces

    OpenAIRE

    2009-01-01

    Abstract We have carried out a study of the adsorption, on the (101) surface of anatase TiO2, of two industrially relevant rhodamines molecules (rhodamine 6G and rhodamine 800) employing Molecular Dynamics. These theoretical studies have shown that Rhodamine 6G must adsorb on surfaces under basic conditions. Moreover, the adsorption of this molecule shows a strong dependence upon the pH of the system, i.e. under neutral conditions the adsorption energy is quite smaller, and under ...

  9. The role of van der Waals interactions in the adsorption of noble gases on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Chen, De-Li; Al-Saidi, W A; Johnson, J Karl

    2012-10-03

    Adsorption of noble gases on metal surfaces is determined by weak interactions. We applied two versions of the nonlocal van der Waals density functional (vdW-DF) to compute adsorption energies of Ar, Kr, and Xe on Pt(111), Pd(111), Cu(111), and Cu(110) metal surfaces. We have compared our results with data obtained using other density functional approaches, including the semiempirical vdW corrected DFT-D2. The vdW-DF results show considerable improvements in the description of adsorption energies and equilibrium distances over other DFTbased methods, giving good agreement with experiments. We have also calculated perpendicular vibrational energies for noble gases on the metal surfaces using vdWDF data and found excellent agreement with available experimental results. Our vdW-DF calculations show that adsorption of noble gases on low-coordination sites is energetically favored over high-coordination sites, but only by a few meV. Analysis of the 2-dimensional potential energy surface shows that the high-coordination sites are local maxima on the 2-dimensional potential energy surface and therefore unlikely to be observed in experiments, which provides an explanation of the experimental observations. The DFT-D2 approach with the standard parameterization was found to overestimate the dispersion interactions, and to give the wrong adsorption site preference for four of the nine systems we studied.

  10. First principles-based adsorption comparison of group IV elements (C, Si, Ge, and Sn) on Au(111)/Ag(111) surface

    International Nuclear Information System (INIS)

    Chakraborty, Sudip; Rajesh, Ch.

    2012-01-01

    We have reported a first-principle investigation of the structural properties of monomer and dimer for group IV elements (C, Si, Ge, and Sn) adsorbed on the Au(111) and Ag(111) surfaces. The calculations were performed by means of a plane wave based pseudopotential method under the framework of density functional theory. The results reveal the preference of adatom to be adsorbed on the hexagonal closed packed site of the metal (111) surfaces with strong binding energy. The structures introduce interlayer forces in the adsorbate. The strong bonding with the surface atoms is a result of p–d hybridization. The adsorption energy follows a sequence as one goes down in the group IV elements which imply that the interaction of the group IV elements with Au/Ag is decreasing as the atomic number increases.

  11. Molybdenum isotope fractionation during adsorption to organic matter

    Science.gov (United States)

    King, Elizabeth K.; Perakis, Steven; Pett-Ridge, Julie C.

    2018-01-01

    Organic matter is of emerging interest as a control on molybdenum (Mo) biogeochemistry, and information on isotope fractionation during adsorption to organic matter can improve interpretations of Mo isotope variations in natural settings. Molybdenum isotope fractionation was investigated during adsorption onto insolubilized humic acid (IHA), a surrogate for organic matter, as a function of time (2–170 h) and pH (2–7). For the time series experiment performed at pH 4.2, the average Mo isotope fractionation between the solution and the IHA (Δ98Mosolution-IHA) was 1.39‰ (± 0.16‰, 2σ, based on 98Mo/95Mo relative to the NIST 3134 standard) at steady state. For the pH series experiment, Mo adsorption decreased as pH increased from 2.0 to 6.9, and the Δ98Mosolution-IHA increased from 0.82‰ to 1.79‰. We also evaluated natural Mo isotope patterns in precipitation, foliage, organic horizon, surface mineral soil, and bedrock from 12 forested sites in the Oregon Coast Range. The average Mo isotope offset observed between precipitation and organic (O) horizon soil was 2.1‰, with light Mo isotopes adsorbing preferentially to organic matter. Fractionation during adsorption to organic matter is similar in magnitude and direction to prior observations of Mo fractionation during adsorption to Fe- and Mn- (oxyhydr)oxides. Our finding that organic matter influences Mo isotope composition has important implications for the role of organic matter as a driver of trace metal retention and isotopic fractionation.

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

    Science.gov (United States)

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

    2014-12-16

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

  13. Adsorption and flocculation by polymers and polymer mixtures.

    Science.gov (United States)

    Gregory, John; Barany, Sandor

    2011-11-14

    Polymers of various types are in widespread use as flocculants in several industries. In most cases, polymer adsorption is an essential prerequisite for flocculation and kinetic aspects are very important. The rates of polymer adsorption and of re-conformation (relaxation) of adsorbed chains are key factors that influence the performance of flocculants and their mode of action. Polyelectrolytes often tend to adopt a rather flat adsorbed configuration and in this state their action is mainly through charge effects, including 'electrostatic patch' attraction. When the relaxation rate is quite low, particle collisions may occur while the adsorbed chains are still in an extended state and flocculation by polymer bridging may occur. These effects are now well understood and supported by much experimental evidence. In recent years there has been considerable interest in the use of multi-component flocculants, especially dual-polymer systems. In the latter case, there can be significant advantages over the use of single polymers. Despite some complications, there is a broad understanding of the action of dual polymer systems. In many cases the sequence of addition of the polymers is important and the pre-adsorbed polymer can have two important effects: providing adsorption sites for the second polymer or causing a more extended adsorbed conformation as a result of 'site blocking'. Copyright © 2011 Elsevier B.V. All rights reserved.

  14. Interpretation of single and competitive adsorption of cadmium and zinc on activated carbon using monolayer and exclusive extended monolayer models.

    Science.gov (United States)

    Sellaoui, Lotfi; Dotto, Guilherme L; Lamine, Abdelmottaleb Ben; Erto, Alessandro

    2017-08-01

    In this work, a modeling analysis based on experimental tests of cadmium/zinc adsorption, in both single-compound and binary systems, was carried out. All the experimental tests were conducted at constant pH (around neutrality) and temperature (20 °C). The experimental results showed that the zinc adsorption capacity was higher than that of cadmium and it does not depend on cadmium presence in binary system. Conversely, cadmium adsorption is affected by zinc presence. In order to provide good understanding of the adsorption process, two statistical physics models were proposed. A monolayer and exclusive extended monolayer models were applied to interpret the single-compound and binary adsorption isotherms of zinc and cadmium on activated carbon. Based on these models, the modeling analysis demonstrated that zinc is dominant in solution and more favorably adsorbed on activated carbon surface. For instance, in single-compound systems, the number of ions bound per each receptor site was n (Zn 2+ ) = 2.12 > n (Cd 2+ ) = 0.98. Thus, the receptor sites of activated carbon are more selective for Zn 2+ than for Cd 2+ . Moreover, the determination of adsorption energy through the adopted models confirmed that zinc is more favored for adsorption in single-compound system (adsorption energies equal to 12.12 and 7.12 kJ/mol for Zn and Cd, respectively) and its adsorption energy does not depend on the cadmium presence in binary system. Finally, the adsorption energy values suggested that single-compound and binary adsorption of zinc and cadmium is a physisorption.

  15. Adsorption of metal adatoms on single-layer phosphorene.

    Science.gov (United States)

    Kulish, Vadym V; Malyi, Oleksandr I; Persson, Clas; Wu, Ping

    2015-01-14

    Single- or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial. Based on first-principles calculations, we present a systematic study on the binding energy, geometry, magnetic moment and electronic structure of 20 different adatoms adsorbed on phosphorene. The adatoms cover a wide range of valences, including s and p valence metals, 3d transition metals, noble metals, semiconductors, hydrogen and oxygen. We find that adsorbed adatoms produce a rich diversity of structural, electronic and magnetic properties. Our work demonstrates that phosphorene forms strong bonds with all studied adatoms while still preserving its structural integrity. The adsorption energies of adatoms on phosphorene are more than twice higher than on graphene, while the largest distortions of phosphorene are only ∼0.1-0.2 Å. The charge carrier type in phosphorene can be widely tuned by adatom adsorption. The unique combination of high reactivity with good structural stability is very promising for potential applications of phosphorene.

  16. Kinetic Description of Heterogeneous Catalytic Processes Using Adsorption Substitution Reactions

    Science.gov (United States)

    Stytsenko, V. D.

    2018-02-01

    Complex heterogeneous catalytic processes involving strongly chemisorbed particles (SCPs) are considered: syntheses of methanol, pyrocatechol, and diphenylamine and hydrogenation of CO and benzene. Nonstationary transformations of SCPs (CO and benzene) during continuous analysis of the gas phase are studied with mass spectrometric, flame ionization and thermal conductivity detectors. It is shown that the adsorption substitution reaction (ASR) proceeds before catalysis under typical conditions of these processes; in other words, the substitution reaction, rather than Langmuir adsorption equilibrium, determines the composition of reactive species on the catalyst surface. Consequently, ASRs and chemical transformations of SCPs must be considered for kinetic description of heterogeneous catalytic processes. It is shown that the ASRs allow us to describe these catalytic processes simply and adequately, and the obtained models can be used for the regulation and optimization of processes.

  17. Irreversible adsorption of phenolic compounds by activated carbons

    Energy Technology Data Exchange (ETDEWEB)

    Grant, T.M.; King, C.J.

    1988-12-01

    Studies were undertaken to determine the reasons why phenolic sorbates can be difficult to remove and recover from activated carbons. The chemical properties of the sorbate and the adsorbent surface, and the influences of changes in the adsorption and desorption conditions were investigated. Comparison of isotherms established after different contact times or at different temperatures indicated that phenolic compounds react on carbon surfaces. The reaction rate is a strong function of temperature. Regeneration of carbons by leaching with acetone recovered at least as much phenol as did regeneration with other solvents or with displacers. The physiochemical properties of adsorbents influences irreversible uptakes. Sorbates differed markedly in their tendencies to undergo irreversible adsorption. 64 refs., 47 figs., 32 tabs.

  18. Irreversible adsorption of phenolic compounds by activated carbons

    International Nuclear Information System (INIS)

    Grant, T.M.; King, C.J.

    1988-12-01

    Studies were undertaken to determine the reasons why phenolic sorbates can be difficult to remove and recover from activated carbons. The chemical properties of the sorbate and the adsorbent surface, and the influences of changes in the adsorption and desorption conditions were investigated. Comparison of isotherms established after different contact times or at different temperatures indicated that phenolic compounds react on carbon surfaces. The reaction rate is a strong function of temperature. Regeneration of carbons by leaching with acetone recovered at least as much phenol as did regeneration with other solvents or with displacers. The physiochemical properties of adsorbents influences irreversible uptakes. Sorbates differed markedly in their tendencies to undergo irreversible adsorption. 64 refs., 47 figs., 32 tabs