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Sample records for oxygen-containing functional groups

  1. Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance

    SciTech Connect

    Kerisit, Sebastien N.; Schwenzer, Birgit; Vijayakumar, M.

    2014-07-03

    Molecular dynamics (MD) simulations of the interface between graphene and the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate (BMIM OTf) were carried out to gain molecular-level insights into the performance of graphene-based supercapacitors and, in particular, determine the effects of the presence of oxygen-containing defects at the graphene surface on their integral capacitance. The MD simulations predict that increasing the surface coverage of hydroxyl groups negatively affects the integral capacitance, whereas the effect of the presence of epoxy groups is much less significant. The calculated variations in capacitance are found to be directly correlated to the interfacial structure. Indeed, hydrogen bonding between hydroxyl groups and SO3 anion moieties prevents BMIM+ and OTf- molecules from interacting favorably in the dense interfacial layer and restrains the orientation and mobility of OTf- ions, thereby reducing the permittivity of the ionic liquid at the interface. The results of the molecular simulations can facilitate the rational design of electrode materials for supercapacitors.

  2. Relationship between thermal extraction yield and oxygen-containing functional groups

    SciTech Connect

    Nao Kashimura; Toshimasa Takanohashi; Kensuke Masaki; Takahiro Shishido; Sinya Sato; Akimitsu Matsumura; Ikuo Saito

    2006-10-15

    Generating power from HyperCoal is a high-efficiency process in which the organic portion of coal is extracted with industrial solvents at a temperature around 360{sup o}C and fed to a gas turbine directly. This study sought to establish a selection index for identifying subbituminous coals that give high extraction yields. Subbituminous coals were extracted at 360{sup o}C with flowing industrial solvents, and we investigated the relationship between the extraction yield and the quantity of oxygen-containing functional groups in the coal. The extraction yield with a polar solvent, crude methylnaphthalene oil (CMNO), increased with the quantity of carboxylate groups bridged by metal cations, such as Ca{sup 2+} and Mg{sup 2+} (COOM). The correlation coefficient between the extraction yield and the quantity was 0.82. Acid treatment of coal before extraction released COOM cross-links, increasing the extraction yield. These results suggest that the thermal extraction of low-rank coals strongly depends on the cross-links rather than the hydrogen bonds. Therefore, the thermal extraction yields of low-rank coals can be estimated from the quantity of COOM in the original coals. The intercept of the regression line between the quantity of COOM and the extraction yield with CMNO was 57.8%. This value is the average extraction yield for low-rank coals with free COOM. 23 refs., 6 figs., 2 tabs.

  3. Effect of the oxygen-containing functional group of graphene oxide on the aqueous cadmium ions removal

    NASA Astrophysics Data System (ADS)

    Bian, Yu; Bian, Zhao-Yong; Zhang, Jun-Xiao; Ding, Ai-Zhong; Liu, Shao-Lei; Wang, Hui

    2015-02-01

    The adsorption process of graphene oxide (GO) with oxygen-containing functional groups towards cadmium ions was investigated. GO synthesized from graphite by using the modified Hummers method was characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), Fourier transform infrared spectrometer (FT-IR) and X-ray photoelectron spectroscopy (XPS). The oxygen-containing groups on the surfaces of GO played an important role in Cd(II) ion adsorption onto GO. The results of batch experiments indicated that maximal adsorption, which was found to be 23.9 mg/g, could be achieved over the broad pH range of 6.0-7.0. Adsorption isotherms were better fitted by Freundlich model than by Langmuir model and kinetic studies suggested that adsorption was controlled by chemical adsorption. According to FT-IR and XPS analyses of before and after Cd(II) adsorption on GO, electrostatic attraction and cation exchange between Cd(II) and O-containing functional groups on GO were the dominant mechanisms responsible for Cd(II) sorption.

  4. Effect of Oxygen-containing Functional Groups on Protein Stability in Ionic Liquid Solutions

    NASA Technical Reports Server (NTRS)

    Turner, Megan B.; Holbrey, John D.; Spear, Scott K.; Pusey, Marc L.; Rogers, Robin D.

    2004-01-01

    The ability of functionalized ionic liquids (ILs) to provide an environment of increased stability for biomolecules has been studied. Serum albumin is an inexpensive, widely available protein that contributes to the overall colloid osmotic blood pressure within the vascular system. Albumin is used in the present study as a marker of biomolecular stability in the presence of various ILs in a range of concentrations. The incorporation of hydroxyl functionality into the methylimidazolium-based cation leads to increased protein stability detected by fluorescence spectroscopy and circular dichroic (CD) spectrometry.

  5. Oxygen-containing functional group-facilitated CO2 capture by carbide-derived carbons

    PubMed Central

    2014-01-01

    A series of carbide-derived carbons (CDCs) with different surface oxygen contents were prepared from TiC powder by chlorination and followed by HNO3 oxidation. The CDCs were characterized systematically by a variety of means such as Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, ultimate analysis, energy dispersive spectroscopy, N2 adsorption, and transmission electron microscopy. CO2 adsorption measurements showed that the oxidation process led to an increase in CO2 adsorption capacity of the porous carbons. Structural characterizations indicated that the adsorbability of the CDCs is not directly associated with its microporosity and specific surface area. As evidenced by elemental analysis, X-ray photoelectron spectroscopy, and energy dispersive spectroscopy, the adsorbability of the CDCs has a linear correlation with their surface oxygen content. The adsorption mechanism was studied using quantum chemical calculation. It is found that the introduction of O atoms into the carbon surface facilitates the hydrogen bonding interactions between the carbon surface and CO2 molecules. This new finding demonstrated that not only the basic N-containing groups but also the acidic O-containing groups can enhance the CO2 adsorbability of porous carbon, thus providing a new approach to design porous materials with superior CO2 adsorption capacity. PMID:24872796

  6. Effects of nitrogen- and oxygen-containing functional groups of activated carbon nanotubes on the electrochemical performance in supercapacitors

    NASA Astrophysics Data System (ADS)

    Liu, Haiyan; Song, Huaihe; Chen, Xiaohong; Zhang, Su; Zhou, Jisheng; Ma, Zhaokun

    2015-07-01

    A kind of nitrogen- and oxygen-containing activated carbon nanotubes (ACNTs) has been prepared by carbonization and activation of polyaniline nanotubes obtained by rapidly mixed reaction. The ACNTs show oxygen content of 15.7% and nitrogen content of 2.97% (atomic ratio). The ACNTs perform high capacitance and good rate capability (327 F g-1 at the current density of 10 A g-1) when used as the electrode materials for supercapacitors. Hydrogen reduction has been further used to investigate the effects of surface functional groups on the electrochemical performance. The changes for both structural component and electrochemical performance reveal that the quinone oxygen, pyridinic nitrogen, and pyrrolic nitrogen of carbon have the most obvious influence on the capacitive property because of their pseudocapacitive contributions.

  7. Ion-molecule reactions for mass spectrometric identification of functional groups in protonated oxygen-containing monofunctional compounds.

    PubMed

    Watkins, Michael A; Price, Jason M; Winger, Brian E; Kenttämaa, Hilkka I

    2004-02-15

    Protonated oxygen-containing monofunctional compounds react with selected methoxyborane reagents by proton transfer followed by nucleophilic substitution of methanol at the boron atom in a Fourier transform ion cyclotron resonance mass spectrometer. The derivatized oxygen functionality can be identified by H/D exchange, collision-activated dissociation, or both. This information on the identity of the functionalities in the analyte, in conjunction with molecular formula information obtained from exact mass measurements on either the protonated or derivatized analyte, facilitates structure elucidation of unknown organic compounds in a mass spectrometer. PMID:14961727

  8. Effects of Oxygen Element and Oxygen-Containing Functional Groups on Surface Wettability of Coal Dust with Various Metamorphic Degrees Based on XPS Experiment

    PubMed Central

    Zhou, Gang; Xu, Cuicui; Cheng, Weimin; Zhang, Qi; Nie, Wen

    2015-01-01

    To investigate the difference of surface oxygen element and oxygen-containing functional groups among coal dusts with different metamorphic degrees and their influence on surface wettability, a series of X-ray photoelectron spectroscopy experiments on 6 coal samples are carried out. The result demonstrates that the O/C ratio of coal surface shows an overall increasing trend compared with the result of its elements analysis. As the metamorphic degree increases, the O/C ratio on the surface gradually declines and the hydrophilic groups tend to fall off from coal surface. It could be found that different coals show different surface distributions of carboxyl and hydroxyl which are considered as the greatest promoter to the wettability of coal surface. With the change of metamorphic degree, the distribution of ether group is irregular while the carbonyl distribution keeps stable. In general, as the metamorphic degree goes higher, the content of oxygen-containing polar group tends to reduce. According to the measurement results, the contact angle is negatively related to the content of oxygen element, surface oxygen, and polar groups. In addition, compared with surface oxygen content, the content of oxygen-containing polar group serves as a more reasonable indicator of coal dust wettability. PMID:26257980

  9. Effects of Oxygen Element and Oxygen-Containing Functional Groups on Surface Wettability of Coal Dust with Various Metamorphic Degrees Based on XPS Experiment.

    PubMed

    Zhou, Gang; Xu, Cuicui; Cheng, Weimin; Zhang, Qi; Nie, Wen

    2015-01-01

    To investigate the difference of surface oxygen element and oxygen-containing functional groups among coal dusts with different metamorphic degrees and their influence on surface wettability, a series of X-ray photoelectron spectroscopy experiments on 6 coal samples are carried out. The result demonstrates that the O/C ratio of coal surface shows an overall increasing trend compared with the result of its elements analysis. As the metamorphic degree increases, the O/C ratio on the surface gradually declines and the hydrophilic groups tend to fall off from coal surface. It could be found that different coals show different surface distributions of carboxyl and hydroxyl which are considered as the greatest promoter to the wettability of coal surface. With the change of metamorphic degree, the distribution of ether group is irregular while the carbonyl distribution keeps stable. In general, as the metamorphic degree goes higher, the content of oxygen-containing polar group tends to reduce. According to the measurement results, the contact angle is negatively related to the content of oxygen element, surface oxygen, and polar groups. In addition, compared with surface oxygen content, the content of oxygen-containing polar group serves as a more reasonable indicator of coal dust wettability. PMID:26257980

  10. Characterization of Oxygen Containing Functional Groups on Carbon Materials with Oxygen K-edge X-ray Absorption Near Edge Structure Spectroscopy

    SciTech Connect

    K Kim; P Zhu; L Na; X Ma; Y Chen

    2011-12-31

    Surface functional groups on carbon materials are critical to their surface properties and related applications. Many characterization techniques have been used to identify and quantify the surface functional groups, but none is completely satisfactory especially for quantification. In this work, we used oxygen K-edge X-ray absorption near edge structure (XANES) spectroscopy to identify and quantify the oxygen containing surface functional groups on carbon materials. XANES spectra were collected in fluorescence yield mode to minimize charging effect due to poor sample conductivity which can potentially distort XANES spectra. The surface functional groups are grouped into three types, namely carboxyl-type, carbonyl-type, and hydroxyl-type. XANES spectra of the same type are very similar while spectra of different types are significantly different. Two activated carbon samples were analyzed by XANES. The total oxygen contents of the samples were estimated from the edge step of their XANES spectra, and the identity and abundance of different functional groups were determined by fitting of the sample XANES spectrum to a linear combination of spectra of the reference compounds. It is concluded that oxygen K-edge XANES spectroscopy is a reliable characterization technique for the identification and quantification of surface functional groups on carbon materials.

  11. Odorants with Multiple Oxygen-Containing Functional Groups and Other Odorants with High Water Solubility Preferentially Activate Posterior Olfactory Bulb Glomeruli

    PubMed Central

    Johnson, Brett A.; Arguello, Spart; Leon, Michael

    2008-01-01

    In past studies in which we mapped 2-deoxyglucose uptake evoked by systematically different odorant chemicals across the entire rat olfactory bulb, glomerular responses could be related to each odorant's particular oxygen-containing functional group. In the present study, we tested whether aliphatic odorants containing two such functional groups (esters, ketones, acids, alcohols, and ethers) would stimulate the combination of glomerular regions that are associated with each of the functional groups separately, or whether they would evoke unique responses in different regions of the bulb. We found that these very highly water-soluble molecules rarely evoked activity in the regions responding to the individual functional groups; instead, they activated posterior glomeruli located about halfway between the dorsal and ventral extremes in both the lateral and the medial aspects of the bulb. Additional highly water-soluble odorants, including very small molecules with single oxygenic groups, also strongly stimulated these posterior regions, resulting in a statistically significant correlation between posterior 2-deoxyglucose uptake and molecular properties associated with water solubility. By showing that highly water-soluble odorants stimulate a part of the bulb associated with peripheral and ventral regions of the epithelium, our results challenge a prevalent notion that such odorants would activate class I odorant receptors located in zone 1 of the olfactory epithelium, which projects to the dorsal aspect of the bulb. PMID:17366613

  12. The effect of functional groups on the SO2 adsorption on carbon surface I: A new insight into noncovalent interaction between SO2 molecule and acidic oxygen-containing groups

    NASA Astrophysics Data System (ADS)

    Liu, Xin; Sun, Fei; Qu, Zhibin; Gao, Jihui; Wu, Shaohua

    2016-04-01

    For the aim to give a new insight into the interactions between SO2 molecule and carbon surface and the effect of acidic oxygen-containing groups, density functional theory and noncovalent interaction analysis in terms of reduced density gradient were employed to investigate both the intensity and type of the interactions. The results indicate that the physisorption of SO2 molecule mainly occurs on the basal plane of pure carbon surface due to van der Waals interactions, however, when acidic oxygen-containing groups were decorated on the carbon surface, they would facilitate SO2 adsorption as a result of hydrogen bonding and dipole-dipole interactions. What's more, these groups could not affect the chemisorption of SO2 remarkably, no matter they are near the adsorption sites or not. In addition, calculation results show that the interactions between SO2 and acidic oxygen-containing groups are in physisorption nature, which challenges a long-held the viewpoint of irreversible chemisorption. Acidic oxygen-containing groups could boost the effective surface area of carbon by enhancing the physisorption on edge positions.

  13. Improvement of oxygen-containing functional groups on olive stones activated carbon by ozone and nitric acid for heavy metals removal from aqueous phase.

    PubMed

    Bohli, Thouraya; Ouederni, Abdelmottaleb

    2016-08-01

    Recently, modification of surface structure of activated carbons in order to improve their adsorption performance toward especial pollutants has gained great interest. Oxygen-containing functional groups have been devoted as the main responsible for heavy metal binding on the activated carbon surface; their introduction or enhancement needs specific modification and impregnation methods. In the present work, olive stones activated carbon (COSAC) undergoes surface modifications in gaseous phase using ozone (O3) and in liquid phase using nitric acid (HNO3). The activated carbon samples were characterized using N2 adsorption-desorption isotherm, SEM, pHpzc, FTIR, and Boehm titration. The activated carbon parent (COSAC) has a high surface area of 1194 m(2)/g and shows a predominantly microporous structure. Oxidation treatments with nitric acid and ozone show a decrease in both specific surface area and micropore volumes, whereas these acidic treatments have led to a fixation of high amount of surface oxygen functional groups, thus making the carbon surface more hydrophilic. Activated carbon samples were used as an adsorbent matrix for the removal of Co(II), Ni(II), and Cu(II) heavy metal ions from aqueous solutions. Adsorption isotherms were obtained at 30 °C, and the data are well fitted to the Redlich-Peterson and Langmuir equation. Results show that oxidized COSACs, especially COSAC(HNO3), are capable to remove more Co(II), Cu(II), and Ni(II) from aqueous solution. Nitric acid-oxidized olive stones activated carbon was tested in its ability to remove metal ions from binary systems and results show an important maximum adsorbed amount as compared to single systems. PMID:25794582

  14. Effects of pore sizes and oxygen-containing functional groups on desulfurization activity of Fe/NAC prepared by ultrasonic-assisted impregnation

    NASA Astrophysics Data System (ADS)

    Shu, Song; Guo, Jia-Xiu; Liu, Xiao-Li; Wang, Xue-Jiao; Yin, Hua-Qiang; Luo, De-Ming

    2016-01-01

    A series of Fe-loaded activated carbons treated by HNO3 (Fe/NAC) were prepared by incipient impregnation method with or without ultrasonic assistance and characterized using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy with energy disperse spectroscope (SEM-EDS), transmission electron microscopy (TEM) and N2 adsorption/desorption. The desulfurization activities were evaluated at a fixed bed reactor under a mixed gas simulated from flue gas. The results showed that desulfurization activity from excellent to poor is as follows: Fe/NAC-60 > Fe/NAC-80 > Fe/NAC-30 > Fe/NAC-15 > Fe/NAC-0 > Fe/NAC-100 > NAC. Fe/NAC-60 exhibits the best desulfurization activity and has breakthrough sulfur capacity of 319 mg/g and breakthrough time of 540 min. The introduction of ultrasonic oscillation does not change the form of Fe oxides on activated carbon but can change the dispersion and relative contents of Fe3O4. The types of oxygen-containing functional groups have no obvious change for all samples but the texture properties show some differences when they are oscillated for different times. The fresh Fe/NAC-60 has a surface area of 1045 m2/g and total pore volume of 0.961 cm3/g with micropore volume of 0.437 cm3/g and is larger than Fe/NAC-0 (823 m2/g, 0.733 and 0.342 cm3/g). After desulfurization, surface area and pore volume of all samples decrease significantly, and those of the exhausted Fe/NAC-60 decrease to 233 m2/g and 0.481 cm3/g, indicating that some byproducts deposit on surface to cover pores. Pore size distribution influences SO2 adsorption, and fresh Fe/NAC-60 has more pore widths centralized at about 0.7 nm and 1.0-2.0 nm and corresponds to an excellent desulfurization activity, showing that micropore is conducive to the removal of SO2.

  15. Municipal sludge-derived carbon anode with nitrogen- and oxygen-containing functional groups for high-performance microbial fuel cells

    NASA Astrophysics Data System (ADS)

    Ma, Xiaoxiao; Feng, Chunhua; Zhou, Weijia; Yu, Hui

    2016-03-01

    The demand for efficient and cost-effective anode materials in microbial fuel cells (MFCs) provides the impetus to use carbon derived from solid waste to support bacterial growth and proliferation. Here we show that the municipal sludge-derived carbon (SC) with a porous structure and abundant surface functional groups is effective in improving performance of MFCs. The SC is coated on the 3-D graphite felt (GF) surface by pyrrole electropolymerization in order to increase the surface cites that are interacted with bacteria, resulting in the formation of PPy/SC-modified GF anode. The scanning electron microscopy analysis indicates that the PPy/SC-modified GF can substantially increase anode surface area. The X-ray photoelectron spectroscopy (XPS) results suggest that the PPy/SC-modified GF anode possesses higher surface N/C ratio and higher relative contents of Odbnd C-NH2 and Odbnd C-O functional groups than other counterpart anodes. These characteristics are essential for increasing bacterial attachment to the anode surface, electron-transfer rate and thus anode performance and power performance. The maximum power density resulting from the PPy/SC-modified GF anode was 568.5 mW m-2 (13.6 W m-3) increased by 1.9, 2.7 and 3.5 times as compared to the PPy/AC-modified GF anode, the PPy alone-modified GF anode and the unmodified GF anode, respectively.

  16. Vapor pressure predictions of multi-functional oxygen-containing organic compounds with COSMO-RS

    NASA Astrophysics Data System (ADS)

    Schröder, Bernd; Fulem, Michal; Martins, Mónia A. R.

    2016-05-01

    Given the recent interest in multi-functional oxygen-containing organic compounds and the need of accurate and consistent data, a complete review and systematic analysis of available experimental vapor pressure data, as published in the original work of (Asher et al., 2002), was performed with the ThermoData Engine (TDE). A revised set of critical evaluated vapor pressure data, including their uncertainties based on the principles of dynamic data evaluation, is here recommended for a total of 58 compounds. COSMO-RS was further used for vapor pressure estimations for these compounds. The quality of the results is discussed in terms of the chemical functionalities of the molecules. To illustrate the partition behaviour of the title compounds under ambient conditions, a simple comparison of volatility binning between estimates and measurements was performed. Since the encountered vapor pressures are rather high, with respect to pressure range of semi-volatile organic compounds (SVOC), a large fraction is expected to stay in the atmosphere rather than to form secondary organic aerosol.

  17. Quantification of chemical states, dissociation constants and contents of oxygen-containing groups on the surface of biochars produced at different temperatures.

    PubMed

    Chen, Zaiming; Xiao, Xin; Chen, Baoliang; Zhu, Lizhong

    2015-01-01

    Surface functional groups such as carboxyl play a vital role in the environmental applications of biochar as a soil amendment. However, the quantification of oxygen-containing groups on a biochar surface still lacks systematical investigation. In this paper, we report an integrated method combining chemical and spectroscopic techniques that were established to quantitatively identify the chemical states, dissociation constants (pK(a)), and contents of oxygen-containing groups on dairy manure-derived biochars prepared at 100-700 °C. Unexpectedly, the dissociation pH of carboxyl groups on the biochar surface covered a wide range of pH values (pH 2-11), due to the varied structural microenvironments and chemical states. For low temperature biochars (≤ 350 °C), carboxyl existed not only as hydrogen-bonded carboxyl and unbonded carboxyl groups but also formed esters at the surface of biochars. The esters consumed OH(-) via saponification in the alkaline pH region and enhanced the dissolution of organic matter from biochars. For high temperature biochars (≥ 500 °C), esters came from carboxyl were almost eliminated via carbonization (ester pyrolysis), while lactones were developed. The surface density of carboxyl groups on biochars decreased sharply with the increase of the biochar-producing temperature, but the total contents of the surface carboxyls for different biochars were comparable (with a difference <3-fold) as a result of the expanded surface area at high pyrolytic temperatures. Understanding the wide pKa ranges and the abundant contents of carboxyl groups on biochars is a prerequisite to recognition of the multifunctional applications and biogeochemical cycling of biochars. PMID:25453912

  18. Phase Behavior of Oxygen-Containing Polymers in CO2

    SciTech Connect

    Killic, Sevgi; Michalik, Stephen; Wang, Yang; Johnson, J.K.; Enick, R.M.; Beckman, E.J.

    2007-02-20

    The cloud point curves of a series of oxygen-containing polymers in CO2 were measured to attempt to deduce the effect of oxygen functional groups within a polymer on the polymer/CO2 phase behavior. The addition of an ether oxygen to a hydrocarbon polymer, either in the backbone or the side chain, enhances "CO2-philicity" by providing sites for specific interactions with CO2 as well as by enhancing the entropy of mixing by creating more flexible chains with higher free volume. Ab initio calculations show that both ether and ester oxygens provide very attractive interaction sites for CO2 molecules. The binding energy for an isolated ether oxygen with CO2 is larger in magnitude than that for a carbonyl oxygen/CO2 complex. However, acetate functionalized polymers are more CO2-soluble than polymers with only ether functionalities-possibly because acetate functional groups contain a total of three binding modes for CO2 interactions, compared with only one for the ether functional group. Experiments clearly indicate that adding a single methylene group as a spacer between a polymer backbone and either an ether or acetate group exhibits a strong deleterious effect on phase behavior. This effect cannot be explained from our ab initio calculations.

  19. Renormalization group functional equations

    SciTech Connect

    Curtright, Thomas L.; Zachos, Cosmas K.

    2011-03-15

    Functional conjugation methods are used to analyze the global structure of various renormalization group trajectories and to gain insight into the interplay between continuous and discrete rescaling. With minimal assumptions, the methods produce continuous flows from step-scaling {sigma} functions and lead to exact functional relations for the local flow {beta} functions, whose solutions may have novel, exotic features, including multiple branches. As a result, fixed points of {sigma} are sometimes not true fixed points under continuous changes in scale and zeroes of {beta} do not necessarily signal fixed points of the flow but instead may only indicate turning points of the trajectories.

  20. Functional Group Analysis.

    ERIC Educational Resources Information Center

    Smith, Walter T., Jr.; Patterson, John M.

    1984-01-01

    Literature on analytical methods related to the functional groups of 17 chemical compounds is reviewed. These compounds include acids, acid azides, alcohols, aldehydes, ketones, amino acids, aromatic hydrocarbons, carbodiimides, carbohydrates, ethers, nitro compounds, nitrosamines, organometallic compounds, peroxides, phenols, silicon compounds,…

  1. Screening biochars for heavy metal retention in soil: role of oxygen functional groups

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Oxygen-containing carboxyl, hydroxyl, and phenolic surface functional groups of soil organic and mineral components play central roles in binding metal ions, and biochar amendment can provide means of increasing these surface ligands in soil. In this study, positive matrix factorization (PMF) was f...

  2. Thermal rearrangement of oxygen-containing {omicron}-allyltoluene derivatives

    SciTech Connect

    Li, F.

    1995-02-10

    For several years, workers in the Trahanovsky group have been studying the gas phase thermal reactions of simple organic molecules. The FVP of {Omicron}-allyltoluene involves a novel rearrangement that is proposed to involve a diradical produced by intramolecular hydrogen-atom transfer which undergoes intramolecular coupling to give 2-methylindan. Studies of this rearrangement have been extended to other systems. The two papers in this thesis describe studies of the flash vacuum pyrolysis (FVP) of oxygen-containing {omicron}-allyltoluene derivatives. In the first chapter of this thesis, the results from o-allylbenzaldehyde and related compounds are examined in terms of the intramolecular hydrogen-atom transfer diradical/coupling mechanism. A mechanism which involves an enol intermediate generated by an oxa-1,5 H shift is proposed for formation of naphthalene from the FVP of o-allylbenzaldehyde. In the second chapter more limitations of the formation of the diradicals is revealed.

  3. Cluster functional renormalization group

    NASA Astrophysics Data System (ADS)

    Reuther, Johannes; Thomale, Ronny

    2014-01-01

    Functional renormalization group (FRG) has become a diverse and powerful tool to derive effective low-energy scattering vertices of interacting many-body systems. Starting from a free expansion point of the action, the flow of the RG parameter Λ allows us to trace the evolution of the effective one- and two-particle vertices towards low energies by taking into account the vertex corrections between all parquet channels in an unbiased fashion. In this work, we generalize the expansion point at which the diagrammatic resummation procedure is initiated from a free UV limit to a cluster product state. We formulate a cluster FRG scheme where the noninteracting building blocks (i.e., decoupled spin clusters) are treated exactly, and the intercluster couplings are addressed via RG. As a benchmark study, we apply our cluster FRG scheme to the spin-1/2 bilayer Heisenberg model (BHM) on a square lattice where the neighboring sites in the two layers form the individual two-site clusters. Comparing with existing numerical evidence for the BHM, we obtain reasonable findings for the spin susceptibility, the spin-triplet excitation energy, and quasiparticle weight even in coupling regimes close to antiferromagnetic order. The concept of cluster FRG promises applications to a large class of interacting electron systems.

  4. Application of thermogravimetric Fourier transform infrared spectroscopy (TG-FTIR) to the analysis of oxygen functional groups in coal

    SciTech Connect

    L. Giroux; J.-P. Charland; J.A. MacPhee

    2006-10-15

    This paper attempts to relate oxygen-containing gases H{sub 2}O, CO{sub 2}, and CO evolved during pyrolysis of the Argonne premium coals to oxygen-containing functional groups as a function of rank. Our approach to functional group analysis of oxygen-containing species in coal has been to use a pyrolysis technique, thermogravimetric Fourier transform infrared spectroscopy (TG-FTIR), involving thermogravimetric analysis with the measurement of the gaseous decomposition products via IR detection. Under suitable heating conditions, TG-FTIR pyrolysis of a coal sample in a stream of inert gas has been shown to expel quantitatively all of the organic oxygen in the form of H{sub 2}O, CO{sub 2}, and CO, and consequently, this technique can be effectively applied for determining the total oxygen content. Focusing on the Argonne premium coals, which cover a wide range in rank between lignite (Ro = 0.25) and low-volatile bituminous (Ro = 1.68), TG-FTIR provided complex pyrolysis profiles of oxygen-containing gases, which yield information on the sources of the different peaks observed in coal as a function of rank from a chemical-structure standpoint. Deconvolution of the complex profiles was performed to assign peaks to the different sources of oxygen-containing gases. Model polymers containing various oxygen functional groups in aliphatic and/or aromatic molecular environments were also pyrolyzed by TG-FTIR in an attempt to assign peaks in the gas evolution profiles of the Argonne premium coals. Although complex evolution profiles were observed for the three oxygen-containing gas species H{sub 2}O, CO{sub 2}, and CO in the Argonne premium coals, the strength of the TG-FTIR technique in revealing both similarities and differences in profiles depending upon the coal rank was evident. 19 refs., 6 figs., 9 tabs.

  5. Functional Group Analysis.

    ERIC Educational Resources Information Center

    Smith, Walter T., Jr.; Patterson, John M.

    1980-01-01

    Discusses analytical methods selected from current research articles. Groups information by topics of general interest, including acids, aldehydes and ketones, nitro compounds, phenols, and thiols. Cites 97 references. (CS)

  6. Optimization and application of atmospheric pressure chemical and photoionization hydrogen-deuterium exchange mass spectrometry for speciation of oxygen-containing compounds.

    PubMed

    Acter, Thamina; Kim, Donghwi; Ahmed, Arif; Jin, Jang Mi; Yim, Un Hyuk; Shim, Won Joon; Kim, Young Hwan; Kim, Sunghwan

    2016-05-01

    This paper presents a detailed investigation of the feasibility of optimized positive and negative atmospheric pressure chemical ionization (APCI) mass spectrometry (MS) and atmospheric pressure photoionization (APPI) MS coupled to hydrogen-deuterium exchange (HDX) for structural assignment of diverse oxygen-containing compounds. The important parameters for optimization of HDX MS were characterized. The optimized techniques employed in the positive and negative modes showed satisfactory HDX product ions for the model compounds when dichloromethane and toluene were employed as a co-solvent in APCI- and APPI-HDX, respectively. The evaluation of the mass spectra obtained from 38 oxygen-containing compounds demonstrated that the extent of the HDX of the ions was structure-dependent. The combination of information provided by different ionization techniques could be used for better speciation of oxygen-containing compounds. For example, (+) APPI-HDX is sensitive to compounds with alcohol, ketone, or aldehyde substituents, while (-) APPI-HDX is sensitive to compounds with carboxylic functional groups. In addition, the compounds with alcohol can be distinguished from other compounds by the presence of exchanged peaks. The combined information was applied to study chemical compositions of degraded oils. The HDX pattern, double bond equivalent (DBE) distribution, and previously reported oxidation products were combined to predict structures of the compounds produced from oxidation of oil. Overall, this study shows that APCI- and APPI-HDX MS are useful experimental techniques that can be applied for the structural analysis of oxygen-containing compounds. PMID:26898203

  7. Preparation of oxygen-containing organic products from bed-oxidized brown coal by ozonation

    SciTech Connect

    Semenova, S.A.; Patrakov, Y.F.; Batina, M.V.

    2009-01-15

    The possibility of modifying the functional composition of humic acids by gas-phase ozonation of bed-oxidized brown coal was examined. About 90% of the organic matter of brown coal was converted to low-molecular weight soluble oxygen-containing products by stepwise liquid-phase ozonation (in chloroform and acetic acid).

  8. Investigation of oxygen functional groups in low rank coal

    SciTech Connect

    Hagaman, E.W.; Lee, S.K.

    1993-07-01

    The distribution of the organic oxygen content of coals among the principal oxygen containing functional groups typically is determined by a combination of chemical and spectroscopic methods (1,2) and results in a classification scheme such as % carboxyl, % hydroxyl, % carbonyl, and % ether. A notable subdivision in this classification scheme is the differentiation of phenols in a coal on the basis of their ortho-substitution pattern (3). Apart from this distinction, the further classification of oxygen into functional group subsets is virtually nonexistent. This paper presents initial experiments that indicate a fuller characterization of oxygen distribution in low rank coal is possible. The experimental approach couples selective chemical perturbation and solid state NMR analysis of the material, specifically, the fluorination of Argonne Premium Coal {number_sign}8, North Dakota lignite, and spectroscopic examination by high resolution solid state {sup 19}F NMR (4). The fluorination reagent is diethylaminosulfur trifluoride (DAST), (Et){sub 2}NSF{sub 3}, which promotes a rich slate of oxygen functional group interconversions that introduce fluorine into the coal matrix (5). The virtual absence of this element in coals make {sup 19}F an attractive NMR nuclei for this application (6). The present experiments use direct detection of the {sup 19}F nucleus under conditions of proton ({sup 1}H) heteronuclear dipolar decoupling and magic angle spinning (MAS). The ca 300 ppm range of {sup 19}F chemical shifts in common carbon-fluorine bonding configurations and high {sup 19}F nuclear sensitivity permit the identification of unique and chemically dilute functional groups in the coal milieu. The unique detection of aromatic and aliphatic carboxylic acids and primary and secondary alcohols provide examples of the exquisite functional group detail that is revealed by this combination of techniques.

  9. Copyrolysis of bitumen and oxygenate containing materials at low temperature

    NASA Astrophysics Data System (ADS)

    Toosi, Elaheh

    Bitumen, as one of the most important unconventional sources of energy, has long been an attractive source for production of liquid fuels. It is important to improve the yield and quality of the useful products resulting from bitumen upgrading processes so that the best outcome can be achieved with the least capital cost. It has been shown in literature that if the thermal upgrading processes are performed at lower temperature (below 400 °C), the obtained liquid yield can be improved. However, the low temperature slows down the rates and in general low temperature processes are less likely to be economical in industry. If this rate-challenge can be overcome, it is more beneficial to operate the bitumen upgrading processes at lower temperature. The working hypothesis was that oxygenate containing compounds, which are more reactive for thermal conversion, can be used to increase the overall reaction rate of bitumen conversion at lower temperature. This thesis studied the effect of co-processing some oxygenate containing materials with bitumen, namely, different coal and biomass derived materials.

  10. Learning the Functional Groups: Keys to Success.

    ERIC Educational Resources Information Center

    Byrd, Shannon; Hildreth, David P.

    2001-01-01

    Points out the difficulties students have when they are expected to learn functional groups, which are frameworks for chemical and physical properties of molecules. Presents a classification key for functional groups categorized by 10 common functional groups. (YDS)

  11. Reaction of guanidine hydrohalides with oxygen-containing compounds

    SciTech Connect

    Berezovskii, F.I.; Demikhov, Y.N.; Korostyshevskii, I.Z.; Lyuta, N.N.

    1986-04-10

    To liberate oxygen in the form CO/sub 2/ from solid inorganic oxygen-containing compounds it was proposed that their reaction with guanidine hydrohalides (GHC) be used. The yield of oxygen is 100% for most basic and amphoteric oxides. Salts of carbonic, sulfuric, boric and other acids react with GHE to give 100% yield of oxygen. Some polymorphous modifications of oxides (alpha-Al/sub 2/O/sub 3/ and the like) and also nitrites and nitrates reaction non-quantitatively with GHC. The mechanisms of the reactions of GHC with oxides and carbonates have been studied. It was found that water is eliminated at the intermediate stage. The method is simple, economical and safe.

  12. A Functional Analytic Approach to Group Psychotherapy

    ERIC Educational Resources Information Center

    Vandenberghe, Luc

    2009-01-01

    This article provides a particular view on the use of Functional Analytical Psychotherapy (FAP) in a group therapy format. This view is based on the author's experiences as a supervisor of Functional Analytical Psychotherapy Groups, including groups for women with depression and groups for chronic pain patients. The contexts in which this approach…

  13. The functions of ritual in social groups.

    PubMed

    Watson-Jones, Rachel E; Legare, Cristine H

    2016-01-01

    Ritual cognition builds upon social learning biases that may have become specialized for affiliation within social groups. The adaptive problems of group living required a means of identifying group members, ensuring commitment to the group, facilitating cooperation, and maintaining group cohesion. We discuss how ritual serves these social functions. PMID:26948744

  14. Energetic oxygen-containing tetrazole salts based on 3,4-diaminotriazole.

    PubMed

    Wu, Jin-Ting; Zhang, Jian-Guo; Yin, Xin; Wu, Kun

    2015-05-01

    Energetic mono- and dicationic 3,4-diaminotriazolium salts have been prepared by combining stoichiometric amounts (1:1 or 2:1 molar ratio) of 3,4-diaminotriazole with various oxygen-containing tetrazoles, and the structures have been confirmed by single-crystal XRD for the first time. All structures are dominated by a strong hydrogen-bond network owing to both amino groups and oxygen in the molecule. All salts, except 7, exhibit excellent thermal stabilities with decomposition temperatures over 200 °C. Based on experimental densities and theoretical calculations carried out by using the Gaussian 03 suite of programs, all salts have calculated detonation pressures (20.3-33.9 GPa) and velocities (7095-8642 m s(-1)). PMID:25712781

  15. Comparatively studying the ultrasound present in a mild two-stage approach on the content of functional groups in modified MWCNT

    NASA Astrophysics Data System (ADS)

    Tian, Run; Liang, Shaolei; Li, Guangfen; Zhang, Yanxia; Shi, Le

    2016-04-01

    A two-stage approach assisted with ultrasound for oxidation of multiwalled carbon nanotubes (MWCNT) with ultra-high content of functional groups was utilized. The effect of ultrasound on the content of functional groups of the modified MWCNTs from different stages was analyzed by FE-SEM, HR-TEM, FTIR, Raman, TGA, XPS and triple double-backward titration method. The results confirm that more oxygen-containing functional groups were grafted on MWCNT with little damage to the structure integrity of nanotubes. The particle size distribution and the dispersion photography of MWCNTs in water and in ethanol further show a better dispersion of modified MWCNTs in polar solvent.

  16. Localization of functions defined on cantor group

    NASA Astrophysics Data System (ADS)

    Krivoshein, Aleksander V.; Lebedeva, Elena A.

    2013-10-01

    We introduce a notion of localization for dyadic functions, i. e. functions defined on Cantor group. Both non-periodic and periodic cases are discussed. Localization is characterized by functionals UCd and UCdp similar to the Heisenberg (the Breitenberger) uncertainty constants used for real-line (periodic) functions. We are looking for dyadic analogs of uncertainty principles. To justify definition we use some test functions including dyadic scaling and wavelet functions.

  17. Relating Functional Groups to the Periodic Table

    ERIC Educational Resources Information Center

    Struyf, Jef

    2009-01-01

    An introduction to organic chemistry functional groups and their ionic variants is presented. Functional groups are ordered by the position of their specific (hetero) atom in the periodic table. Lewis structures are compared with their corresponding condensed formulas. (Contains 5 tables.)

  18. Reactions of oxygen-containing molecules on transition metal carbides: Surface science insight into potential applications in catalysis and electrocatalysis

    NASA Astrophysics Data System (ADS)

    Stottlemyer, Alan L.; Kelly, Thomas G.; Meng, Qinghe; Chen, Jingguang G.

    2012-09-01

    Historically the interest in the catalytic properties of transition metal carbides (TMC) has been inspired by their "Pt-like" properties in the transformation reactions of hydrocarbon molecules. Recent studies, however, have revealed that the reaction pathways of oxygen-containing molecules are significantly different between TMCs and Pt-group metals. Nonetheless, TMCs demonstrate intriguing catalytic properties toward oxygen-containing molecules, either as the catalyst or as the catalytically active substrate to support metal catalysts, in several important catalytic and electrocatalytic applications, including water electrolysis, alcohol electrooxidation, biomass conversion, and water gas shift reactions. In the current review we provide a summary of theoretical and experimental studies of the interaction of TMC surfaces with oxygen-containing molecules, including both inorganic (O2, H2O, CO and CO2) and organic (alcohols, aldehydes, acids and esters) molecules. We will discuss the general trends in the reaction pathways, as well as future research opportunities in surface science studies that would facilitate the utilization of TMCs as catalysts and electrocatalysts.

  19. Reactions of oxygen-containing molecules on transition metal carbides: Surface science insight into potential applications in catalysis and electrocatalysis

    NASA Astrophysics Data System (ADS)

    Stottlemyer, Alan L.; Kelly, Thomas G.; Meng, Qinghe; Chen, Jingguang G.

    2012-09-01

    Historically the interest in the catalytic properties of transition metal carbides (TMC) has been inspired by their “Pt-like” properties in the transformation reactions of hydrocarbon molecules. Recent studies, however, have revealed that the reaction pathways of oxygen-containing molecules are significantly different between TMCs and Pt-group metals. Nonetheless, TMCs demonstrate intriguing catalytic properties toward oxygen-containing molecules, either as the catalyst or as the catalytically active substrate to support metal catalysts, in several important catalytic and electrocatalytic applications, including water electrolysis, alcohol electrooxidation, biomass conversion, and water gas shift reactions. In the current review we provide a summary of theoretical and experimental studies of the interaction of TMC surfaces with oxygen-containing molecules, including both inorganic (O2, H2O, CO and CO2) and organic (alcohols, aldehydes, acids and esters) molecules. We will discuss the general trends in the reaction pathways, as well as future research opportunities in surface science studies that would facilitate the utilization of TMCs as catalysts and electrocatalysts.

  20. Methods for separating oxygen from oxygen-containing gases

    DOEpatents

    Mackay, Richard; Schwartz, Michael; Sammells, Anthony F.

    2000-01-01

    This invention provides mixed conducting metal oxides particularly useful for the manufacture of catalytic membranes for gas-phase oxygen separation processes. The materials of this invention have the general formula: A.sub.x A'.sub.x A".sub.2-(x+x') B.sub.y B'.sub.y B".sub.2-(y+y') O.sub.5+z ; where x and x' are greater than 0; y and y' are greater than 0; x+x' is less than or equal to 2; y+y' is less than or equal to 2; z is a number that makes the metal oxide charge neutral; A is an element selected from the f block lanthanide elements; A' is an element selected from Be, Mg, Ca, Sr, Ba and Ra; A" is an element selected from the f block lanthanides or Be, Mg, Ca, Sr, Ba and Ra; B is an element selected from the group consisting of Al, Ga, In or mixtures thereof; and B' and B" are different elements and are independently selected from the group of elements Mg or the d-block transition elements. The invention also provides methods for oxygen separation and oxygen enrichment of oxygen deficient gases which employ mixed conducting metal oxides of the above formula. Examples of the materials used for the preparation of the membrane include A.sub.x Sr.sub.x' B.sub.y Fe.sub.y' Co.sub.2-(y+y') O.sub.5+z, where x is about 0.3 to about 0.5, x' is about 1.5 to about 1.7, y is 0.6, y' is between about 1.0 and 1.4 and B is Ga or Al.

  1. Sub millimeter absorption spectroscopy of oxygen containing fluorocarbon etching plasmas

    NASA Astrophysics Data System (ADS)

    Benck, Eric; Siegrist, Karen

    2004-09-01

    The role of oxygen in fluorocarbon etching plasmas is investigated using sub millimeter wavelength absorption spectroscopy. The plasmas were created in a specially modified capacitively coupled Gaseous Electronics Conference (GEC) Reference Reactor with a commercial electrostatic chuck. Photoresist and SiO2 blanket coated wafers were etched in C_4F_8/O_2/Ar, C_5F_8/O_2/Ar, and C_4F_6/O_2/Ar discharges. The absolute density of various radicals (CF, CF_2, CHF_3, COF_2, CO, etc.) were measured as a function of the percentage of oxygen in the feed gas mixture using a sub millimeter source based on a 48x frequency multiplication chain. These results are also compared with C_xF_y/O_2/Xe mixtures.

  2. Identifying copepod functional groups from species functional traits

    PubMed Central

    Benedetti, Fabio; Gasparini, Stéphane; Ayata, Sakina-Dorothée

    2016-01-01

    We gathered information on the functional traits of the most representative copepod species in the Mediterranean Sea. Our database includes 191 species described by 7 traits encompassing diverse ecological functions: minimal and maximal body length, trophic group, feeding type, spawning strategy, diel vertical migration and vertical habitat. Cluster analysis in the functional trait space revealed that Mediterranean copepods can be separated into groups with distinct ecological roles. PMID:26811565

  3. The circular velocity function of group galaxies

    SciTech Connect

    Abramson, Louis E.; Williams, Rik J.; Benson, Andrew J.; Kollmeier, Juna A.; Mulchaey, John S.

    2014-09-20

    A robust prediction of ΛCDM cosmology is the halo circular velocity function (CVF), a dynamical cousin of the halo mass function. The correspondence between theoretical and observed CVFs is uncertain, however: cluster galaxies are reported to exhibit a power-law CVF consistent with N-body simulations, but that of the field is distinctly Schechter-like, flattened compared to ΛCDM expectations at circular velocities v {sub c} ≲ 200 km s{sup –1}. Groups offer a powerful probe of the role environment plays in this discrepancy as they bridge the field and clusters. Here, we construct the CVF for a large, mass- and multiplicity-complete sample of group galaxies from the Sloan Digital Sky Survey. Using independent photometric v {sub c} estimators, we find no transition from field to ΛCDM-shaped CVF above v {sub c} = 50 km s{sup –1} as a function of group halo mass. All groups with 12.4 ≲ log M {sub halo}/M {sub ☉} ≲ 15.1 (Local Group analogs to rich clusters) display similar Schechter-like CVFs marginally suppressed at low v {sub c} compared to that of the field. Conversely, some agreement with N-body results emerges for samples saturated with late-type galaxies, with isolated late-types displaying a CVF similar in shape to ΛCDM predictions. We conclude that the flattening of the low-v {sub c} slope in groups is due to their depressed late-type fractions—environment affecting the CVF only to the extent that it correlates with this quantity—and that previous cluster analyses may suffer from interloper contamination. These results serve as useful benchmarks for cosmological simulations of galaxy formation.

  4. Interactions Between Odorant Functional Group and Hydrocarbon Structure Influence Activity in Glomerular Response Modules in the Rat Olfactory Bulb

    PubMed Central

    Johnson, Brett A.; Farahbod, Haleh; Leon, Michael

    2008-01-01

    To investigate the effect of odorant hydrocarbon structure on spatial representations in the olfactory bulb systematically, we exposed rats to odorant chemicals possessing one of four different oxygen-containing functional groups on one of five different hydrocarbon backbones. We also used several hydrocarbon odorants lacking other functional groups. Hydrocarbon structural categories included straight-chained, branched, double-bonded, alicyclic, and aromatic features. Activity throughout the entire glomerular layer was measured as uptake of [14C]2-deoxyglucose and was mapped into anatomically standardized data matrices for statistical comparisons across different animals. Patterns evoked by straight-chained aliphatic odorants confirmed an association of activity in particular glomerular response modules with particular functional groups. However, the amount of activity in these same modules also was affected significantly by differences in hydrocarbon structure. Thus, the molecular features recognized by receptors projecting to these response modules appear to involve both functional group and hydrocarbon structural elements. In addition, particular benzyl and cyclohexyl odorants evoked activity in dorsal modules previously associated with the ketone functional group, which represents an exception to the rule of one feature per response module that had emerged from our previous studies. These dorsal modules also responded to nitrogen-containing aromatic compounds involving pyridine and pyrazine rings. The unexpected overlap in modular responses to ketones and odorants seemingly unrelated to ketones may reflect some covert shared molecular feature, the existence of odorant sensory neurons with multiple specificities, or a mosaic of sensory neuron projections to these particular modules. PMID:15678471

  5. The role of oxygen containing impurities in defects formation in cesium halide crystals

    NASA Astrophysics Data System (ADS)

    Hud, I.; Garapyn, I.; Pavlyk, B.

    2003-01-01

    The dependence of defect formation efficiency in CsI single crystals both on the type of oxygen containing impurities and the value of the absorbed irradiation dose was studied. Correlative results were obtained under investigation by methods of ionic thermocurrent (ITC), thermostimulated exoemission (TSEE), electrical conductivity and optical spectroscopy. The peculiarities of defect formation in gamma-irradiated CsI-CO3(SO4, OH) and X-irradiated CsI-OH single crystals are discussed.

  6. pi. -Electron ring currents and magnetic shielding in oxygen-containing unsaturated heterosystems

    SciTech Connect

    Vysotskii, Yu.B.; Sivyakova, L.N.

    1985-11-01

    A procedure developed previously for the calculation of molecular magnetic characteristics has been applied to calculations of diamagnetic susceptibilities and the chemical shifts of protons and /sup 13/C nuclei of oxygen-containing heterocycles. The results are in accord with experimental data. The distributions of current that are used as the basis for such calculations are discussed, and a scale of aromaticity is given for the systems that have been investigated.

  7. Functional renormalization group approach to noncollinear magnets

    NASA Astrophysics Data System (ADS)

    Delamotte, B.; Dudka, M.; Mouhanna, D.; Yabunaka, S.

    2016-02-01

    A functional renormalization group approach to d -dimensional, N -component, noncollinear magnets is performed using various truncations of the effective action relevant to study their long distance behavior. With help of these truncations we study the existence of a stable fixed point for dimensions between d =2.8 and d =4 for various values of N focusing on the critical value Nc(d ) that, for a given dimension d , separates a first-order region for N Nc(d ) . Our approach concludes to the absence of a stable fixed point in the physical—N =2 ,3 and d =3 —cases, in agreement with the ɛ =4 -d expansion and in contradiction with previous perturbative approaches performed at fixed dimension and with recent approaches based on the conformal bootstrap program.

  8. Kinetics of Several Oxygen-Containing Carbon-Centered Free Radical Reactions with Nitric Oxide.

    PubMed

    Rissanen, Matti P; Ihlenborg, Marvin; Pekkanen, Timo T; Timonen, Raimo S

    2015-07-16

    Kinetics of four carbon-centered, oxygen-containing free radical reactions with nitric oxide (NO) were investigated as a function of temperature at a few Torr pressure of helium, employing flow tube reactors coupled to a laser-photolysis/resonance-gas-discharge-lamp photoionization mass spectrometer (LP-RPIMS). Rate coefficients were directly determined from radical (R) decay signals under pseudo-first-order conditions ([R]0 ≪ [NO]). The obtained rate coefficients showed negative temperature dependences, typical for a radical-radical association process, and can be represented by the following parametrizations (all in units of cm(3) molecule(-1) s(-1)): k(CH2OH + NO) = (4.76 × 10(-21)) × (T/300 K)(15.92) × exp[50700/(RT)] (T = 266-363 K, p = 0.79-3.44 Torr); k(CH3CHOH + NO) = (1.27 × 10(-16)) × (T/300 K)(6.81) × exp[28700/(RT)] (T = 241-363 K, p = 0.52-3.43 Torr); k(CH3OCH2 + NO) = (3.58 ± 0.12) × 10(-12) × (T/300 K)(-3.17±0.14) (T = 221-363 K, p = 0.50-0.80 Torr); k(T)3 = 9.62 × 10(-11) × (T/300 K)(-5.99) × exp[-7100/(RT)] (T = 221-473 K, p = 1.41-2.95 Torr), with the uncertainties given as standard errors of the fits and the overall uncertainties estimated as ±20%. The rate of CH3OCH2 + NO reaction was measured in two density ranges due to its observed considerable pressure dependence, which was not found in the studied hydroxyalkyl reactions. In addition, the CH3CO + NO rate coefficient was determined at two temperatures resulting in k298K(CH3CO + NO) = (5.6 ± 2.8) × 10(-13) cm(3) molecule(-1) s(-1). No products were found during these experiments, reasons for which are briefly discussed. PMID:26000890

  9. Preconversion catalytic deoxygenation of phenolic functional groups

    SciTech Connect

    Kubiak, C.P.

    1991-01-01

    The deoxygenation of phenols is a conceptually simple, but unusually difficult chemical transformation to achieve. Aryl carbon-oxygen bond cleavage is a chemical transformation of importance in coal liquefaction and the upgrading of coal liquids as well as in the synthesis of natural products. This proposed research offers the possibility of effecting the selective catalytic deoxygenation of phenolic functional groups using CO. A program of research for the catalytic deoxygenation of phenols, via a low energy mechanistic pathway that is based on the use of the CO/CO{sub 2} couple to remove phenolic oxygen atoms, is underway. We are focusing on systems which have significant promise as catalysts: Ir(triphos)OPh, (Pt(triphos)OPh){sup +} and Rh(triphos)OPh. Our studies of phenol deoxygenation focus on monitoring the reactions for the elementary processes upon which catalytic activity will depend: CO insertion into M-OPh bonds, CO{sub 2} elimination from aryloxy carbonyls {l brace}M-C(O)-O-Ph{r brace}, followed by formation of a coordinated benzyne intermediate.

  10. Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State 17O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds

    PubMed Central

    Rorick, Amber; Michael, Matthew A.; Yang, Liu; Zhang, Yong

    2015-01-01

    Oxygen is an important element in most biologically significant molecules and experimental solid-state 17O NMR studies have provided numerous useful structural probes to study these systems. However, computational predictions of solid-state 17O NMR chemical shift tensor properties are still challenging in many cases and in particular each of the prior computational work is basically limited to one type of oxygen-containing systems. This work provides the first systematic study of the effects of geometry refinement, method and basis sets for metal and non-metal elements in both geometry optimization and NMR property calculations of some biologically relevant oxygen-containing compounds with a good variety of XO bonding groups, X= H, C, N, P, and metal. The experimental range studied is of 1455 ppm, a major part of the reported 17O NMR chemical shifts in organic and organometallic compounds. A number of computational factors towards relatively general and accurate predictions of 17O NMR chemical shifts were studied to provide helpful and detailed suggestions for future work. For the studied various kinds of oxygen-containing compounds, the best computational approach results in a theory-versus-experiment correlation coefficient R2 of 0.9880 and mean absolute deviation of 13 ppm (1.9% of the experimental range) for isotropic NMR shifts and R2 of 0.9926 for all shift tensor properties. These results shall facilitate future computational studies of 17O NMR chemical shifts in many biologically relevant systems, and the high accuracy may also help refinement and determination of active-site structures of some oxygen-containing substrate bound proteins. PMID:26274812

  11. Feminist Research Methodology Groups: Origins, Forms, Functions.

    ERIC Educational Resources Information Center

    Reinharz, Shulamit

    Feminist Research Methodology Groups (FRMGs) have developed as a specific type of women's group in which feminist academics can find supportive audiences for their work while contributing to a feminist redefinition of research methods. An analysis of two FRMGs reveals common characteristics, dynamics, and outcomes. Both were limited to small…

  12. Iron- and indium-catalyzed reactions toward nitrogen- and oxygen-containing saturated heterocycles.

    PubMed

    Cornil, Johan; Gonnard, Laurine; Bensoussan, Charlélie; Serra-Muns, Anna; Gnamm, Christian; Commandeur, Claude; Commandeur, Malgorzata; Reymond, Sébastien; Guérinot, Amandine; Cossy, Janine

    2015-03-17

    A myriad of natural and/or biologically active products include nitrogen- and oxygen-containing saturated heterocycles, which are thus considered as attractive scaffolds in the drug discovery process. As a consequence, a wide range of reactions has been developed for the construction of these frameworks, much effort being specially devoted to the formation of substituted tetrahydropyrans and piperidines. Among the existing methods to form these heterocycles, the metal-catalyzed heterocyclization of amino- or hydroxy-allylic alcohol derivatives has emerged as a powerful and stereoselective strategy that is particularly interesting in terms of both atom-economy and ecocompatibility. For a long time, palladium catalysts have widely dominated this area either in Tsuji-Trost reactions [Pd(0)] or in an electrophilic activation process [Pd(II)]. More recently, gold-catalyzed formation of saturated N- and O-heterocycles has received growing attention because it generally exhibits high efficiency and diastereoselectivity. Despite their demonstrated utility, Pd- and Au-complexes suffer from high costs, toxicity, and limited natural abundance, which can be barriers to their widespread use in industrial processes. Thus, the replacement of precious metals with less expensive and more environmentally benign catalysts has become a challenging issue for organic chemists. In 2010, our group took advantage of the ability of the low-toxicity and inexpensive FeCl3 in activating allylic or benzylic alcohols to develop iron-catalyzed N- and O-heterocylizations. We first focused on N-heterocycles, and a variety of 2,6-disubstituted piperidines as well as pyrrolidines were synthesized in a highly diastereoselective fashion in favor of the cis-compounds. The reaction was further extended to the construction of substituted tetrahydropyrans. Besides triggering the formation of heterocycles, the iron salts were shown to induce a thermodynamic epimerization, which is the key to reach the high

  13. Transition metal carbides, nitrides and borides, and their oxygen containing analogs useful as water gas shift catalysts

    DOEpatents

    Thompson, Levi T.; Patt, Jeremy; Moon, Dong Ju; Phillips, Cory

    2003-09-23

    Mono- and bimetallic transition metal carbides, nitrides and borides, and their oxygen containing analogs (e.g. oxycarbides) for use as water gas shift catalysts are described. In a preferred embodiment, the catalysts have the general formula of M1.sub.A M2.sub.B Z.sub.C O.sub.D, wherein M1 is selected from the group consisting of Mo, W, and combinations thereof; M2 is selected from the group consisting of Fe, Ni, Cu, Co, and combinations thereof; Z is selected from the group consisting of carbon, nitrogen, boron, and combinations thereof; A is an integer; B is 0 or an integer greater than 0; C is an integer; O is oxygen; and D is 0 or an integer greater than 0. The catalysts exhibit good reactivity, stability, and sulfur tolerance, as compared to conventional water shift gas catalysts. These catalysts hold promise for use in conjunction with proton exchange membrane fuel cell powered systems.

  14. Functional group diversity increases with modularity in complex food webs

    PubMed Central

    Montoya, D.; Yallop, M.L.; Memmott, J.

    2015-01-01

    Biodiversity increases the ability of ecosystems to provide multiple functions. Most studies report a positive relationship between species richness and the number of ecosystem functions. However, it is not known whether the number of functional groups is related to the structure of the underlying species interaction network. Here we present food web data from 115 salt marsh islands and show that network structure is associated with the number of functional groups present. Functional group diversity is heterogeneously distributed across spatial scales, with some islands hosting more functional groups than others. Functional groups form modules within the community so that food webs with more modular architectures have more functional group diversity. Further, in communities with different interaction types, modularity can be seen as the multifunctional equivalent of trophic complementarity. Collectively, these findings reveal spatial heterogeneity in the number of functional groups that emerges from patterns in the structure of the food web. PMID:26059871

  15. Modifications of chemical functional groups of Pandanus amaryllifolius Roxb and its effect towards biosorption of heavy metals

    NASA Astrophysics Data System (ADS)

    Abdullah, Mohd. Zamri; Ismail, Siti Salwa

    2015-07-01

    The utilization of non-living biomass as an alternative biosorbent for heavy metal removal has gain a tremendous consideration through the years. Pandanus amaryllifolius Roxb or pandan leaves, which is widely used as food additives in the South East Asia region, has been selected for its viability in the said effort due to the presence of chemical functional groups on its cellular network that enables the sorption to occur. In order to elucidate the possible mechanisms participated during the heavy metal removal process, the biosorbent undergone a series of modification techniques to alter the chemical functional groups present on its constituent. From the outcome of the chemically-modified biosorbent being subjected to the contact with metal cations, nitrogen- and oxygen-containing groups present on the biosorbent are believed to be responsible for the metal uptake to occur through complexation mechanism. Modifying amine groups causes 14% reduction of Cu(II) uptake, whereas removing protein element increases the uptake to 26% as compared to the unmodified biosorbent. Also, scanning electron micrographs further suggested that the adsorption mechanism could perform in parallel, as attributed to the evidence of porous structure throughout the biosorbent fibrous nature.

  16. Modifications of chemical functional groups of Pandanus amaryllifolius Roxb and its effect towards biosorption of heavy metals

    SciTech Connect

    Abdullah, Mohd Zamri Ismail, Siti Salwa

    2015-07-22

    The utilization of non-living biomass as an alternative biosorbent for heavy metal removal has gain a tremendous consideration through the years. Pandanus amaryllifolius Roxb or pandan leaves, which is widely used as food additives in the South East Asia region, has been selected for its viability in the said effort due to the presence of chemical functional groups on its cellular network that enables the sorption to occur. In order to elucidate the possible mechanisms participated during the heavy metal removal process, the biosorbent undergone a series of modification techniques to alter the chemical functional groups present on its constituent. From the outcome of the chemically-modified biosorbent being subjected to the contact with metal cations, nitrogen- and oxygen-containing groups present on the biosorbent are believed to be responsible for the metal uptake to occur through complexation mechanism. Modifying amine groups causes 14% reduction of Cu(II) uptake, whereas removing protein element increases the uptake to 26% as compared to the unmodified biosorbent. Also, scanning electron micrographs further suggested that the adsorption mechanism could perform in parallel, as attributed to the evidence of porous structure throughout the biosorbent fibrous nature.

  17. The formation of oxygen-containing organic molecules in the Orion compact ridge

    NASA Technical Reports Server (NTRS)

    Millar, T. J.; Herbst, Eric; Charnley, S. B.

    1991-01-01

    Following a suggestion of Blake et al. (1987), an attempt was made to account for the unusually large abundances of selected oxygen-containing organic molecules in the so-called 'compact ridge' source directed toward Orion KL by a gas-phase chemical model in which large amounts of water are injected into the source from the IRc2 outflow. Although quantitative model results show that the calculated abundances of methanol, methyl formate, and dimethyl ether can be enhanced relative to their values in the absence of water injection, the enhancements fall far short of explaining the very large observed abundances of these species. Models in which methanol is injected rather than water are more successful, although the source of the methanol is unclear.

  18. Plant for producing an oxygen-containing additive as an ecologically beneficial component for liquid motor fuels

    DOEpatents

    Siryk, Yury Paul; Balytski, Ivan Peter; Korolyov, Volodymyr George; Klishyn, Olexiy Nick; Lnianiy, Vitaly Nick; Lyakh, Yury Alex; Rogulin, Victor Valery

    2013-04-30

    A plant for producing an oxygen-containing additive for liquid motor fuels comprises an anaerobic fermentation vessel, a gasholder, a system for removal of sulphuretted hydrogen, and a hotwell. The plant further comprises an aerobic fermentation vessel, a device for liquid substance pumping, a device for liquid aeration with an oxygen-containing gas, a removal system of solid mass residue after fermentation, a gas distribution device; a device for heavy gases utilization; a device for ammonia adsorption by water; a liquid-gas mixer; a cavity mixer, a system that serves superficial active and dispersant matters and a cooler; all of these being connected to each other by pipelines. The technical result being the implementation of a process for producing an oxygen containing additive, which after being added to liquid motor fuels, provides an ecologically beneficial component for motor fuels by ensuring the stability of composition fuel properties during long-term storage.

  19. Oxygen-containing subunits in sulfur-rich non-polar macromolecules

    NASA Astrophysics Data System (ADS)

    Jenisch-Anton, A.; Adam, P.; Schaeffer, P.; Albrecht, P.

    1999-04-01

    Substantial amounts of alcohols occur in the desulfurization products of sulfur-rich nonpolar macromolecular fractions (NPMF) isolated from two crude oils and a sediment extract. These macromolecularly bound oxygenated compounds have been investigated in detail. Released straight chain components may have a hydroxy functionality at any position of the carbon skeleton and without any isomer predominance. Furthermore, the carbon-number distributions are very similar for the different alcohol isomers in each case and resemble those of the aliphatic hydrocarbons released by desulfurization. Thus, released hydrocarbons and alcohols likely originate from common functionalized precursors, most probably from polyunsaturated lipids of biological origin. Furthermore, they may derive from polyunsaturated components formed by elimination reactions on functionalized precursors which incorporated oxygen in free or already bound form at an early stage of diagenesis. The presence of hydroxyl functionalities at every position in the carbon skeleton suggests that double bond isomerization probably occurred in linear components prior to oxygen incorporation. Similarly, 2-hydroxy stanols released by desulfurization most likely result from oxygen uptake into Δ 2-sterenes during diagenesis. The presence of mid-chain hydroxylated phytanols in the degradation products with OH-group mainly at the tertiary positions indicates that they result (at least partially) from oxygen incorporation into unsaturated phytane skeletons. Additional functionalities in the oxygenated substances, such as double bonds, aldehydes or allylic alcohols, may have served as substrates for reactions with sulfur species, resulting in sulfur-rich cross-linked macromolecular structures. The type of oxygen groups present in the macromolecules could be partially assigned by sequential chemical degradation experiments. The results indicate that free OH-functions are not abundant. Part of the oxygen is present as

  20. Cellular response to oxygen containing biomedical polymers modified by Ar and He implantation.

    PubMed

    Manso, M; Navas, C Rodríguez; Gilliland, D; Ruiz, P García; Rossi, F

    2007-09-01

    Ion beam modification is an attractive way to adapt the response of a biopolymer surface with the view to modifying cellular processes. In this work we performed Ar and He implantations into three oxygen-containing biomedical polymers: polycaprolactone (PCL), poly(ethylene glycol) (PEG) and poly(methyl methacrylate) (PMMA). An ion energy of 25keV was selected on the basis of singularities observed in simulated implantations. The implantations were carried out with fluences of 5x10(13) cm(-2) considering also the ion current density as a source of differentiated damage. The modification of the polymer structure and composition was assayed by Fourier transform infrared spectroscopy, which confirmed the selectivity of the ion current density in producing polymer film damage. Biomedical assays denoted lack of structural stability on the PMMA surfaces. Surface analysis of proteins adsorbed from fetal bovine serum on ion-beam-modified PEG were realized by quartz-crystal microbalance with dissipation, which supported the film stabilization and anti-fouling behaviour of the films. On the other hand, protein adsorption studies on micropatterned PCL surfaces were performed by time-of-flight secondary ion mass spectroscopy and revealed a clear enhancement of protein immobilization in ion-beam-modified areas. The response of human mesenchymal stem cells to the surfaces was observed to depend on the biopolymer characteristics, showing adhesion inhibition onto He-modified PEG and specially enhanced colonization onto He-irradiated PCL. PMID:17398171

  1. Flotation properties of some oxygen-containing compounds of the acyclic series

    SciTech Connect

    Shreider, E.M.; Para, S.F.; Galanov, M.E.; Trachik, T.L.; Lagutina, L.V.

    1981-01-01

    In the monatomic alcohols series, maximum flotation activity is reached at 6 to 8 carbon atoms in the radical. It was decided to investigate the reagent properties of some other substances containing hydroxyl radicals which have not previously been considered. Oxygen-containing compounds in the acyclic series were examined, including alcohols: I - ethanol, ethylene-glycol, glycerol, pentaerythrytol, D-mannitol; II - dulcitol, D-sorbitol, D-mannitol, xylitol; glycols - monoethyleneglycol, diethyleneglycol, triethyleneglycol, polyethyleneglycol; and ethanolamines - ethanolamine, triethanolamine. The flotation properties of the reagents were determined in a Mekhanobr laboratory flotation machine with a chamber volume of 1.5 liter and an impeller speed of 1800 rpm. The materials tested were the <1 mm size fractions from run-of-plant charge and slurry from the radial thickeners. The samples were first dried and averaged. The pulp density was 200 g/l. The reagent conditions were kept constant throughout (50% of the total added at the start of a test, 25% after 2 min and 25% after 4 min from the start). The reagent additions were 1.0 to 1.4 kg/ton. All of these compounds had a very weak flotation activity.

  2. Dwarf Galaxies in the Leo I Group: the Group Luminosity Function beyond the Local Group (Oral Contribution)

    NASA Astrophysics Data System (ADS)

    Flint, K.; Bolte, M.; Mendes de Oliveira, C.

    We present first results of a survey of the Leo I group at 10 Mpc for M_R < -10 dwarf galaxies. This is part of a larger program to measure the faint end of the galaxy luminosity function in nearby poor groups. Our method is optimized to find Local-Group-like dwarfs down to dwarf spheroidal surface brightnesses, but we also find very large LSB dwarfs in Leo I with no Local Group counterpart. A preliminary measurement of the luminosity function yields a slope consistent with that measured in the Local Group.

  3. Detection of Differential Item Functioning in Multiple Groups.

    ERIC Educational Resources Information Center

    Kim, Seock-Ho; And Others

    Detection of differential item functioning (DIF) is most often done between two groups of examinees under item response theory. It is sometimes important, however, to determine whether DIF is present in more than two groups. A method is presented for the detection of DIF in multiple groups. The method, the Q(sub j) statistic, is closely related to…

  4. Functional Analytic Psychotherapy for Interpersonal Process Groups: A Behavioral Application

    ERIC Educational Resources Information Center

    Hoekstra, Renee

    2008-01-01

    This paper is an adaptation of Kohlenberg and Tsai's work, Functional Analytical Psychotherapy (1991), or FAP, to group psychotherapy. This author applied a behavioral rationale for interpersonal process groups by illustrating key points with a hypothetical client. Suggestions are also provided for starting groups, identifying goals, educating…

  5. Local renormalization group functions from quantum renormalization group and holographic bulk locality

    NASA Astrophysics Data System (ADS)

    Nakayama, Yu

    2015-06-01

    The bulk locality in the constructive holographic renormalization group requires miraculous cancellations among various local renormalization group functions. The cancellation is not only from the properties of the spectrum but from more detailed aspects of operator product expansions in relation to conformal anomaly. It is remarkable that one-loop computation of the universal local renormalization group functions in the weakly coupled limit of the super Yang-Mills theory fulfils the necessary condition for the cancellation in the strongly coupled limit in its SL(2, Z) duality invariant form. From the consistency between the quantum renormalization group and the holographic renormalization group, we determine some unexplored local renormalization group functions (e.g. diffusive term in the beta function for the gauge coupling constant) in the strongly coupled limit of the planar super Yang-Mills theory.

  6. Differential Item Functioning Detection across Two Methods of Defining Group Comparisons: Pairwise and Composite Group Comparisons

    ERIC Educational Resources Information Center

    Sari, Halil Ibrahim; Huggins, Anne Corinne

    2015-01-01

    This study compares two methods of defining groups for the detection of differential item functioning (DIF): (a) pairwise comparisons and (b) composite group comparisons. We aim to emphasize and empirically support the notion that the choice of pairwise versus composite group definitions in DIF is a reflection of how one defines fairness in DIF…

  7. Using Text Analysis to Identify Functionally Coherent Gene Groups

    PubMed Central

    Raychaudhuri, Soumya; Schütze, Hinrich; Altman, Russ B.

    2002-01-01

    The analysis of large-scale genomic information (such as sequence data or expression patterns) frequently involves grouping genes on the basis of common experimental features. Often, as with gene expression clustering, there are too many groups to easily identify the functionally relevant ones. One valuable source of information about gene function is the published literature. We present a method, neighbor divergence, for assessing whether the genes within a group share a common biological function based on their associated scientific literature. The method uses statistical natural language processing techniques to interpret biological text. It requires only a corpus of documents relevant to the genes being studied (e.g., all genes in an organism) and an index connecting the documents to appropriate genes. Given a group of genes, neighbor divergence assigns a numerical score indicating how “functionally coherent” the gene group is from the perspective of the published literature. We evaluate our method by testing its ability to distinguish 19 known functional gene groups from 1900 randomly assembled groups. Neighbor divergence achieves 79% sensitivity at 100% specificity, comparing favorably to other tested methods. We also apply neighbor divergence to previously published gene expression clusters to assess its ability to recognize gene groups that had been manually identified as representative of a common function. PMID:12368251

  8. Electron scattering cross sections for the modelling of oxygen-containing plasmas

    NASA Astrophysics Data System (ADS)

    Lemos Alves, Luís; Coche, Philippe; Ridenti, Marco Antonio; Guerra, Vasco

    2016-05-01

    This work proposes a set of electron scattering cross sections for molecular and atomic oxygen, with interest for the modelling of oxygen-containing plasmas. These cross sections, compiled for kinetic energies up to 1 keV, are part of the IST-LISBON database with LXCat, being used as input data to the LoKI (LisbOn KInetics) numerical code. The cross sections for ground-state molecular oxygen describe elastic and inelastic collision mechanisms, the latter including rotational excitations/de-excitations (treated using either a discrete or a continuous approach), vibrational and electronic excitations (including dissociation), dissociative attachment and ionisation. This set yields calculated swarm parameters that reproduce measurements within 5-20% (transport parameters) and within a factor of 2 difference (Townsend coefficients), for reduced electric fields in the range 10-3-103 Td. The cross sections describing the kinetics of atomic oxygen by electron-impact comprise elastic mechanisms, electronic excitation and ionisation from O(3P) ground-state, dissociation of O2(X,a,b) (including dissociative ionisation and attachment) and of O3, and detachment. These cross sections are indirectly validated, together with other elementary data for oxygen, by comparing the densities of O((4S0)3p 5P) obtained from the self-consistent modelling and from calibrated optical emission spectroscopy diagnostics of microwave-sustained micro-plasmas in dry air (80% N2: 20% O2), produced using a surface-wave excitation (2.45 GHz frequency) within a small radius capillary (R = 345 μm) at low pressure (p = 300 Pa). The calculated densities are in good qualitative agreement with measurements, overestimating them by a factor ˜1.5. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  9. Electron scattering cross sections for the modelling of oxygen-containing plasmas*

    NASA Astrophysics Data System (ADS)

    Alves, Luís Lemos; Coche, Philippe; Ridenti, Marco Antonio; Guerra, Vasco

    2016-06-01

    This work proposes a set of electron scattering cross sections for molecular and atomic oxygen, with interest for the modelling of oxygen-containing plasmas. These cross sections, compiled for kinetic energies up to 1 keV, are part of the IST-LISBON database with LXCat, being used as input data to the LoKI (LisbOn KInetics) numerical code. The cross sections for ground-state molecular oxygen describe elastic and inelastic collision mechanisms, the latter including rotational excitations/de-excitations (treated using either a discrete or a continuous approach), vibrational and electronic excitations (including dissociation), dissociative attachment and ionisation. This set yields calculated swarm parameters that reproduce measurements within 5-20% (transport parameters) and within a factor of 2 difference (Townsend coefficients), for reduced electric fields in the range 10-3-103 Td. The cross sections describing the kinetics of atomic oxygen by electron-impact comprise elastic mechanisms, electronic excitation and ionisation from O(3P) ground-state, dissociation of O2(X,a,b) (including dissociative ionisation and attachment) and of O3, and detachment. These cross sections are indirectly validated, together with other elementary data for oxygen, by comparing the densities of O((4S0)3 p 5P) obtained from the self-consistent modelling and from calibrated optical emission spectroscopy diagnostics of microwave-sustained micro-plasmas in dry air (80% N2: 20% O2), produced using a surface-wave excitation (2.45 GHz frequency) within a small radius capillary ( R = 345 μm) at low pressure ( p = 300 Pa). The calculated densities are in good qualitative agreement with measurements, overestimating them by a factor ˜1.5.

  10. Analysis of polycyclic aromatic hydrocarbons and their oxygen-containing derivatives and metabolites in soils.

    PubMed

    Bandowe, Benjamin A Musa; Wilcke, Wolfgang

    2010-01-01

    Although polycyclic aromatic hydrocarbons (PAHs) have been extensively studied, the knowledge of their oxygen-containing derivatives and metabolites (OPAHs) in soils is limited. We modified and tested an existing analytical protocol involving pressurized liquid extraction of soil followed by fractionation of target compounds into PAHs and OPAHs on a silica gel column and gas chromatography/ mass spectrometry-based separation and quantification. Polycyclic aromatic hydrocarbons and carbonyl-OPAHs were quantified directly after separation on silica gel columns, and hydroxyl/carboxyl-OPAHs were quantified after silylation with N,O-bis(trimethylsilyl)trifluoroacetamide. Recoveries between 78 and 97% (relative standard deviation [RSD], 5-12%) were obtained for six carbonyl-OPAHs, whereas 1,2-acenaphthenequinone and 1,4-naphthoquinone showed lower recoveries of 34 and 44% (RSD, 19 and 28%, respectively). Five hydroxyl/carboxyl-OPAHs had recoveries between 36 and 70% (RSD, 13-46%), six others had between 2 and 7% (RSD, 8-25%), and nine were lost in sample preparation. Limits of detection ranged from 0.1 to 1.6 ng g(-1) for OPAHs and from 0.01 to 0.56 ng g(-1) for PAHs. The protocol was applied to soils from a former gasworks site, Berlin, an urban soil from Mainz, both in Germany, and a forest soil from near Manaus, Brazil. The sums of 34 PAH concentrations were 107,000, 3505, and 21 ng g(-1); those of seven carbonyl-OPAHs were 15,690, 170, and 7 ng g(-1); and those of 11 hydroxyl/carboxyl-OPAHs 518, 36, and 16 ng g(-1) for Berlin, Mainz, and Manaus soils, respectively. Several OPAHs were present at concentrations higher than or equal to their parent PAHs, demonstrating the importance of OPAH measurement for the assessment of PAH-related environmental risks. PMID:20830923

  11. Recent advances in hydrotreating of pyrolysis bio-oil and its oxygen-containing model compounds

    SciTech Connect

    Wang, Huamin; Male, Jonathan L.; Wang, Yong

    2013-05-01

    There is considerable world-wide interest in discovering renewable sources of energy that can substitute for fossil fuels. Lignocellulosic biomass, which is the most abundant and inexpensive renewable feedstock on the planet, has a great potential for sustainable production of fuels, chemicals, and carbon-based materials. Fast pyrolysis integrated with hydrotreating is one of the simplest, most cost-effective and most efficient processes to convert lignocellulosic biomass to liquid hydrocarbon fuels for transportation, which has attracted significant attention in recent decades. However, effective hydrotreating of pyrolysis bio-oil presents a daunting challenge to the commercialization of biomass conversion via pyrolysis-hydrotreating. Specifically, development of active, selective, and stable hydrotreating catalysts is the bottleneck due to the poor quality of pyrolysis bio-oil feedstock (high oxygen content, molecular complexity, coking propensity, and corrosiveness). Significant research has been conducted to address the practical issues and provide the fundamental understanding of the hydrotreating/hydrodeoxygenation (HDO) of bio-oils and their oxygen-containing model compounds, including phenolics, furans, and carboxylic acids. A wide range of catalysts have been studied, including conventional Mo-based sulfide catalysts and noble metal catalysts, with the latter being the primary focus of the recent research because of their excellent catalytic performances and no requirement of environmentally unfriendly sulfur. The reaction mechanisms of HDO of model compounds on noble metal catalysts as well as their efficacy for hydrotreating or stabilization of bio-oil have been recently reported. This review provides a survey of the relevant literatures of recent 10 years about the advances in the understanding of the HDO chemistry of bio-oils and their model compounds mainly on noble metal catalysts.

  12. Single or functionalized fullerenes interacting with heme group

    NASA Astrophysics Data System (ADS)

    Costa, Wallison Chaves; Diniz, Eduardo Moraes

    2014-09-01

    The heme group is responsible for iron transportation through the bloodstream, where iron participates in redox reactions, electron transfer, gases detection etc. The efficiency of such processes can be reduced if the whole heme molecule or even the iron is somehow altered from its original oxidation state, which can be caused by interactions with nanoparticles as fullerenes. To verify how such particles alter the geometry and electronic structure of heme molecule, here we report first principles calculations based on density functional theory of heme group interacting with single C60 fullerene or with C60 functionalized with small functional groups (-CH3, -COOH, -NH2, -OH). The calculations shown that the system heme + nanoparticle has a different spin state in comparison with heme group if the fullerene is functionalized. Also a functional group can provide a stronger binding between nanoparticle and heme molecule or inhibit the chemical bonding in comparison with single fullerene results. In addition heme molecule loses electrons to the nanoparticles and some systems exhibited a geometry distortion in heme group, depending on the binding energy. Furthermore, one find that such nanoparticles induce a formation of spin up states in heme group. Moreover, there exist modifications in density of states near the Fermi energy. Although of such changes in heme electronic structure and geometry, the iron atom remains in the heme group with the same oxidation state, so that processes that involve the iron might not be affected, only those that depend on the whole heme molecule.

  13. The luminosity function of galaxies in compact groups

    NASA Technical Reports Server (NTRS)

    Ribeiro, A. L. B.; De Carvalho, R. R.; Zepf, S. E.

    1994-01-01

    We use counts of faint galaxies in the regions of compact groups to extend the study of the luminosity function of galaxies in compact groups to absolute magnitudes as faint as M(sub B) = -14.5 + 5 log h. We find a slope of the faint end of the luminosity function of approximately alpha = -0.8, with a formal uncertainty of 0.15. This slope is not significantly different from that found for galaxies in other environments. Our results do not support previous suggestions of a dramatic underabundance of intrinsically faint galaxies in compact groups, which were based on extrapolations from fits at brighter magnitudes. The normal faint-end slope of the luminosity function in compact groups is in agreement with previous evidence that most galaxies in compact groups have not been dramatically affected by recent merging.

  14. Functional Group and Substructure Searching as a Tool in Metabolomics

    PubMed Central

    Kotera, Masaaki; McDonald, Andrew G.; Boyce, Sinéad; Tipton, Keith F.

    2008-01-01

    Background A direct link between the names and structures of compounds and the functional groups contained within them is important, not only because biochemists frequently rely on literature that uses a free-text format to describe functional groups, but also because metabolic models depend upon the connections between enzymes and substrates being known and appropriately stored in databases. Methodology We have developed a database named “Biochemical Substructure Search Catalogue” (BiSSCat), which contains 489 functional groups, >200,000 compounds and >1,000,000 different computationally constructed substructures, to allow identification of chemical compounds of biological interest. Conclusions This database and its associated web-based search program (http://bisscat.org/) can be used to find compounds containing selected combinations of substructures and functional groups. It can be used to determine possible additional substrates for known enzymes and for putative enzymes found in genome projects. Its applications to enzyme inhibitor design are also discussed. PMID:18253485

  15. Using the Group Presentation to Foster Functional Skills.

    ERIC Educational Resources Information Center

    King, Kim M.

    1990-01-01

    Suggests using group presentations as a method for instructors with large introductory courses to help students gain functional skills and also make the courses more interesting. Provides examples of group presentation projects. States goals of projects as showing how sociology can be used in everyday life and providing a review of the examination…

  16. Implement the medical group revenue function. Create competitive advantage.

    PubMed

    Colucci, C

    1998-01-01

    This article shows medical groups how they can employ new financial management and information technology techniques to safeguard their revenue and income streams. These managerial techniques stem from the application of the medical group revenue function, which is defined herein. This article also describes how the medical group revenue function can be used to create value by employing a database and a decision support system. Finally, the article describes how the decision support system can be used to create competitive advantage. Through the wise use of internally generated information, medical groups can negotiate better contract terms, improve their operations, cut their costs, embark on capital investment programs and improve market share. As medical groups gain market power by improving in these areas, they will be more attractive to potential strategic allies, payers and investment bankers. PMID:10181647

  17. [Macrozoobenthos functional groups in intertidal flat of northwest Jiaozhou Bay].

    PubMed

    Xin, Jun-hong; Ren, Yi-ping; Xu, Bin-duo; Zhang, Chong-liang; Xue, Ying; Ji, Yu-peng

    2011-07-01

    Based on the survey of macrozoobenthos at 35 locations of 7 sections in the intertidal flat of northwest Jiaozhou Bay in February, May, August, and November 2009, three zones including high tidal zone (A), mid tidal zone (B, C, and D), and low tidal zone (E) were selected to study the functional groups of macrozoobenthos in the flat. A total of 71 macrozoobenthos species were recorded, most of which were of mollusk (31 species), polychaete (20 species), and crustacean (14 species). The species number in A, B, C, D, and E was 26, 33, 35, 38, and 31, respectively. According to their food preferences, the macrozoobenthos were classified into 4 functional groups, i. e., planktonphagous, carnivorous, omnivorous, and detritivorous. The percentage of the species number of each functional group in the total species number of macrozoobenthos was in the order of carnivorous > planktophagous > detritivorous > omnivorous. Carnivorous group had the highest species diversity index, while omnivorous group had the lowest one. Overall, the species richness index, evenness index, and species diversity index were higher in mid tidal zone and lower in high and low tidal zones. The present study showed that the distribution of macrozoobenthos functional groups varied with the environment of tidal zones, being an integrative reflection of their habitat conditions. PMID:22007469

  18. Single or functionalized fullerenes interacting with heme group

    SciTech Connect

    Costa, Wallison Chaves; Diniz, Eduardo Moraes

    2014-09-15

    The heme group is responsible for iron transportation through the bloodstream, where iron participates in redox reactions, electron transfer, gases detection etc. The efficiency of such processes can be reduced if the whole heme molecule or even the iron is somehow altered from its original oxidation state, which can be caused by interactions with nanoparticles as fullerenes. To verify how such particles alter the geometry and electronic structure of heme molecule, here we report first principles calculations based on density functional theory of heme group interacting with single C{sub 60} fullerene or with C{sub 60} functionalized with small functional groups (−CH{sub 3}, −COOH, −NH{sub 2}, −OH). The calculations shown that the system heme + nanoparticle has a different spin state in comparison with heme group if the fullerene is functionalized. Also a functional group can provide a stronger binding between nanoparticle and heme molecule or inhibit the chemical bonding in comparison with single fullerene results. In addition heme molecule loses electrons to the nanoparticles and some systems exhibited a geometry distortion in heme group, depending on the binding energy. Furthermore, one find that such nanoparticles induce a formation of spin up states in heme group. Moreover, there exist modifications in density of states near the Fermi energy. Although of such changes in heme electronic structure and geometry, the iron atom remains in the heme group with the same oxidation state, so that processes that involve the iron might not be affected, only those that depend on the whole heme molecule.

  19. N-doped structures and surface functional groups of reduced graphene oxide and their effect on the electrochemical performance of supercapacitor with organic electrolyte

    NASA Astrophysics Data System (ADS)

    Li, Shin-Ming; Yang, Shin-Yi; Wang, Yu-Sheng; Tsai, Hsiu-Ping; Tien, Hsi-Wen; Hsiao, Sheng-Tsung; Liao, Wei-Hao; Chang, Chien-Liang; Ma, Chen-Chi M.; Hu, Chi-Chang

    2015-03-01

    Nitrogen-doped reduced graphene oxide (N-rGO) has been synthesized using a simple, efficient method combining instant thermal exfoliation and covalent bond transformation from a melamine-graphene oxide mixture. The capacitive performance of N-rGO has been tested in both aqueous (0.5 M H2SO4) and organic (1 M tetraethyl-ammonium tetrafluoroborate (TEABF4) in propylene carbonate (PC)) electrolytes, which are compared with those obtained from thermal-reduced graphene oxide (T-rGO) and chemical-reduced graphene oxide (C-rGO). The contributions of scan-rate-independent (double-layer-like) and scan-rate-dependent (pseudo-capacitance-like) capacitance of all reduced graphene oxides in both aqueous and organic electrolytes were evaluated and compared. The results show that relatively rich oxygen-containing functional groups on C-rGO form significant ion-diffusion barrier, resulting in worse electrochemical responses in organic electrolyte. By contrast, the N-doped structures, large surface area, and lower density of oxygen-containing groups make N-rGO become a promising electrode material for organic electric double-layer capacitors (EDLCs). The capacitance rate-retention of N-rGO reaches 71.1% in 1 M TEABF4/PC electrolyte when the scan rate is elevated to 200 mVs-1, demonstrating that N-rGO improves the relatively low-power drawback of EDLCs in organic electrolytes. The specific energy and power of a symmetric N-rGO cell in the organic electrolyte reach 25 Wh kg-1 and 10 kW kg-1, respectively.

  20. The carbon functional group budget of a peatland

    NASA Astrophysics Data System (ADS)

    Moody, Catherine; Worrall, Fred; Clay, Gareth; Apperley, David

    2016-04-01

    Organic matter samples were taken from each organic matter reservoir and fluvial flux found in a peatland and analysed by elemental analysis for carbon, hydrogen, nitrogen and oxygen content, and by 13C solid state nuclear magnetic resonance (NMR) for functional group composition. The samples analysed were: aboveground, belowground, heather, mosses and sedges, litter layer, four different depths from a peat core, and monthly samples of fluvial particulate and dissolved organic matter. All organic matter samples were taken from a 100% peat catchment within Moor House National Nature Reserve in the North Pennines, UK. The proportion of carbon atoms from each of the eight carbon functional groups (C-alkyl, N-alkyl/methoxyl C, O-alkyl, O2-alkyl/acetal C, aromatic/unsaturated C, phenolic C, aldehyde/ketone C and amide/carboxyl C) from each type of organic matter were combined with an existing carbon budget from the same site, to give a functional group carbon budget. The budget results show that the ecosystem is accumulating N-alkyl/methoxyl C, O-alkyl, O2-alkyl/acetal C and phenolic C groups, but losing C-alkyl, aromatic/unsaturated C, amide/carboxyl C and aldehyde/ketone C. Comparing the functional group compositions between the sampled organic matter pools shows that DOM arises from two distinct sources; from the peat itself and from a vegetation source.

  1. Functionalization of carbon nanotube by carboxyl group under radial deformation

    NASA Astrophysics Data System (ADS)

    Lara, Ivi Valentini; Zanella, Ivana; Fagan, Solange Binotto

    2014-01-01

    The dependence of the structural and the electronic properties of functionalized (5, 5) single-walled carbon nanotubes (SWNT) were investigated through ab initio density functional simulations when the carboxyl group is bonded on the flatter or curved regions. Radial deformations result in diameter decrease of up to 20 per cent of the original size, which was the limit reduction that maintains the SWNT functionalized structure. Changes on the electronic structure were observed due to the symmetry break of the SWNT caused by both the carboxyl group and the C-C bond distortions resulted by the radial deformation. It is observed that the functionalization process is specially favored by the sp3 hybridization induced on the more curved region of the deformed SWNT.

  2. Species, functional groups, and thresholds in ecological resilience

    USGS Publications Warehouse

    Sundstrom, Shana M.; Allen, Craig R.; Barichievy, Chris

    2012-01-01

    The cross-scale resilience model states that ecological resilience is generated in part from the distribution of functions within and across scales in a system. Resilience is a measure of a system's ability to remain organized around a particular set of mutually reinforcing processes and structures, known as a regime. We define scale as the geographic extent over which a process operates and the frequency with which a process occurs. Species can be categorized into functional groups that are a link between ecosystem processes and structures and ecological resilience. We applied the cross-scale resilience model to avian species in a grassland ecosystem. A species’ morphology is shaped in part by its interaction with ecological structure and pattern, so animal body mass reflects the spatial and temporal distribution of resources. We used the log-transformed rank-ordered body masses of breeding birds associated with grasslands to identify aggregations and discontinuities in the distribution of those body masses. We assessed cross-scale resilience on the basis of 3 metrics: overall number of functional groups, number of functional groups within an aggregation, and the redundancy of functional groups across aggregations. We assessed how the loss of threatened species would affect cross-scale resilience by removing threatened species from the data set and recalculating values of the 3 metrics. We also determined whether more function was retained than expected after the loss of threatened species by comparing observed loss with simulated random loss in a Monte Carlo process. The observed distribution of function compared with the random simulated loss of function indicated that more functionality in the observed data set was retained than expected. On the basis of our results, we believe an ecosystem with a full complement of species can sustain considerable species losses without affecting the distribution of functions within and across aggregations, although

  3. Chapter 8. Resident Group Influences on Team Functioning

    ERIC Educational Resources Information Center

    Burford, Gale E.; Fulcher, Leon C.

    2006-01-01

    Research has documented important interplays between the diagnostic characteristics of residents in group care centers and the functioning of staff teams responsible for the delivery of services. Factors that impact on the quality of working life satisfactions and frustrations are variable over time and may originate from within the team, the…

  4. Functional gene group analysis identifies synaptic gene groups as risk factor for schizophrenia

    PubMed Central

    Lips, E S; Cornelisse, L N; Toonen, R F; Min, J L; Hultman, C M; Holmans, P A; O'Donovan, M C; Purcell, S M; Smit, A B; Verhage, M; Sullivan, P F; Visscher, P M; Posthuma, D

    2012-01-01

    Schizophrenia is a highly heritable disorder with a polygenic pattern of inheritance and a population prevalence of ∼1%. Previous studies have implicated synaptic dysfunction in schizophrenia. We tested the accumulated association of genetic variants in expert-curated synaptic gene groups with schizophrenia in 4673 cases and 4965 healthy controls, using functional gene group analysis. Identifying groups of genes with similar cellular function rather than genes in isolation may have clinical implications for finding additional drug targets. We found that a group of 1026 synaptic genes was significantly associated with the risk of schizophrenia (P=7.6 × 10−11) and more strongly associated than 100 randomly drawn, matched control groups of genetic variants (P<0.01). Subsequent analysis of synaptic subgroups suggested that the strongest association signals are derived from three synaptic gene groups: intracellular signal transduction (P=2.0 × 10−4), excitability (P=9.0 × 10−4) and cell adhesion and trans-synaptic signaling (P=2.4 × 10−3). These results are consistent with a role of synaptic dysfunction in schizophrenia and imply that impaired intracellular signal transduction in synapses, synaptic excitability and cell adhesion and trans-synaptic signaling play a role in the pathology of schizophrenia. PMID:21931320

  5. Oxide scales formed on Fe-Cr-Al-based model alloys exposed to oxygen containing molten lead

    NASA Astrophysics Data System (ADS)

    Weisenburger, A.; Jianu, A.; Doyle, S.; Bruns, M.; Fetzer, R.; Heinzel, A.; DelGiacco, M.; An, W.; Müller, G.

    2013-06-01

    Based on the state of the art oxide maps concerning oxidation behavior of Fe-Cr-Al model alloys at 800 and 1000 °C in oxygen atmosphere, ten compositions, belonging to this alloy system, were designed in order to tap the borders of the alumina stability domain, during their exposure to oxygen (10-6 wt.%) containing lead, at 400, 500 and 600 °C. Eight alloys, Fe-6Cr-6Al, Fe-8Cr-6Al, Fe-10Cr-5Al, Fe-14Cr-4Al, Fe-16Cr-4Al, Fe-6Cr-8Al, Fe-10Cr-7Al and Fe-12Cr-5Al, were found to be protected against corrosion in oxygen containing lead, either by a duplex layer (Fe3O4 + (Fe1-x-yCrxAly)3O4) or by (Fe1-x-yCrxAly)3O4, depending on the temperature at which they were exposed. Two alloys namely Fe-12Cr-7Al and Fe-16Cr-6Al were found to form transient aluminas, κ-Al2O3 (at 400 and 500 °C) and θ-Al2O3 (at 600 °C), as protective oxide scale against corrosion in oxygen containing lead. An oxide map illustrating the stability domain of alumina, grown on Fe-Cr-Al alloys when exposed to molten, oxygen containing lead, was drawn. The map includes also additional points, extracted from literature and corresponding to alumina forming alloys, when exposed to HLMs, which fit very well with our findings. Chromium and aluminium contents of 12.5-17 wt.% and 6-7.5 wt.%, respectively, are high enough to obtain thin, stable and protective alumina scales on Fe-Cr-Al-based alloys exposed to oxygen containing lead at 400, 500 and 600 °C. For the temperature range and exposure times used during the current evaluation, the growth rate of the alumina scale was low. No area with detached scale was observed and no trace of α-Al2O3 was detected.

  6. Computing the effective action with the functional renormalization group

    NASA Astrophysics Data System (ADS)

    Codello, Alessandro; Percacci, Roberto; Rachwał, Lesław; Tonero, Alberto

    2016-04-01

    The "exact" or "functional" renormalization group equation describes the renormalization group flow of the effective average action Γ _k. The ordinary effective action Γ _0 can be obtained by integrating the flow equation from an ultraviolet scale k=Λ down to k=0. We give several examples of such calculations at one-loop, both in renormalizable and in effective field theories. We reproduce the four-point scattering amplitude in the case of a real scalar field theory with quartic potential and in the case of the pion chiral Lagrangian. In the case of gauge theories, we reproduce the vacuum polarization of QED and of Yang-Mills theory. We also compute the two-point functions for scalars and gravitons in the effective field theory of scalar fields minimally coupled to gravity.

  7. Properties of graphene inks stabilized by different functional groups

    NASA Astrophysics Data System (ADS)

    Wei, Di; Li, Hongwei; Han, Dongxue; Zhang, Qixian; Niu, Li; Yang, Huafeng; Bower, Chris; Andrew, Piers; Ryhänen, Tapani

    2011-06-01

    Different graphene inks have been synthesized by chemical methods. These uniform dispersions were stabilized by various functional groups such as room temperature ionic liquid, polyaniline, polyelectrolyte (poly[2,5-bis(3-sulfonatopropoxy)-1,4-ethynylphenylene-alt-1,4-ethynylphenylene] sodium salt) and poly(styrenesulfonate) (PSS). The dispersions can be easily cast into high-quality, free-standing films but with very different physiochemical properties such as surface tension and adhesion. SEM and AFM methods have been applied to have a detailed study of the properties of the inks. It is found that graphenes modified by p-type polyaniline show the highest surface tension. Diverse surface adhesive properties to the substrate are also found with various functional groups. The different viscoelasticities of graphene inks were related to the microscopic structure of their coating layer and subsequently related to the configuration, chemistry and molecular dimensions of the modifying molecules to establish the property-structure relationship. Modifications of graphene inks made from chemical reduction cannot only enable cost-effective processing for printable electronics but also extend the applications into, for example, self-assembly of graphene via bottom-up nano-architecture and surface energy engineering of the graphenes. To fabricate useful devices, understanding the surface properties of graphene inks is very important. It is the first paper of this kind to study the surface tension and adhesion of graphene influenced by different functional groups.

  8. Properties of graphene inks stabilized by different functional groups.

    PubMed

    Wei, Di; Li, Hongwei; Han, Dongxue; Zhang, Qixian; Niu, Li; Yang, Huafeng; Bower, Chris; Andrew, Piers; Ryhänen, Tapani

    2011-06-17

    Different graphene inks have been synthesized by chemical methods. These uniform dispersions were stabilized by various functional groups such as room temperature ionic liquid, polyaniline, polyelectrolyte (poly[2,5-bis(3-sulfonatopropoxy)-1,4-ethynylphenylene-alt-1,4-ethynylphenylene] sodium salt) and poly(styrenesulfonate) (PSS). The dispersions can be easily cast into high-quality, free-standing films but with very different physiochemical properties such as surface tension and adhesion. SEM and AFM methods have been applied to have a detailed study of the properties of the inks. It is found that graphenes modified by p-type polyaniline show the highest surface tension. Diverse surface adhesive properties to the substrate are also found with various functional groups. The different viscoelasticities of graphene inks were related to the microscopic structure of their coating layer and subsequently related to the configuration, chemistry and molecular dimensions of the modifying molecules to establish the property-structure relationship. Modifications of graphene inks made from chemical reduction cannot only enable cost-effective processing for printable electronics but also extend the applications into, for example, self-assembly of graphene via bottom-up nano-architecture and surface energy engineering of the graphenes. To fabricate useful devices, understanding the surface properties of graphene inks is very important. It is the first paper of this kind to study the surface tension and adhesion of graphene influenced by different functional groups. PMID:21508455

  9. Functional renormalization group analysis of tensorial group field theories on Rd

    NASA Astrophysics Data System (ADS)

    Geloun, Joseph Ben; Martini, Riccardo; Oriti, Daniele

    2016-07-01

    Rank-d tensorial group field theories are quantum field theories (QFTs) defined on a group manifold G×d , which represent a nonlocal generalization of standard QFT and a candidate formalism for quantum gravity, since, when endowed with appropriate data, they can be interpreted as defining a field theoretic description of the fundamental building blocks of quantum spacetime. Their renormalization analysis is crucial both for establishing their consistency as quantum field theories and for studying the emergence of continuum spacetime and geometry from them. In this paper, we study the renormalization group flow of two simple classes of tensorial group field theories (TGFTs), defined for the group G =R for arbitrary rank, both without and with gauge invariance conditions, by means of functional renormalization group techniques. The issue of IR divergences is tackled by the definition of a proper thermodynamic limit for TGFTs. We map the phase diagram of such models, in a simple truncation, and identify both UV and IR fixed points of the RG flow. Encouragingly, for all the models we study, we find evidence for the existence of a phase transition of condensation type.

  10. Functional renormalization group approach for tensorial group field theory: a rank-6 model with closure constraint

    NASA Astrophysics Data System (ADS)

    Benedetti, Dario; Lahoche, Vincent

    2016-05-01

    We develop the functional renormalization group formalism for a tensorial group field theory with closure constraint, in the case of a just renormalizable model over U{(1)}\\otimes 6, with quartic interactions. The method allows us to obtain a closed but non-autonomous system of differential equations which describe the renormalization group flow of the couplings beyond perturbation theory. The explicit dependence of the beta functions on the running scale is due to the existence of an external scale in the model, the radius of {S}1≃ U(1). We study the occurrence of fixed points and their critical properties in two different approximate regimes, corresponding to the deep UV and deep IR. Besides confirming the asymptotic freedom of the model, we find also a non-trivial fixed point, with one relevant direction. Our results are qualitatively similar to those found previously for a rank-3 model without closure constraint, and it is thus tempting to speculate that the presence of a Wilson-Fisher-like fixed point is a general feature of asymptotically free tensorial group field theories.

  11. Experimental study of the thermal stability of materials in high temperature oxygen-containing media

    NASA Technical Reports Server (NTRS)

    Abaltusov, Y. Y.; Bagramyan, A. R.; Grishin, A. M.; Yukhvid, V. I.

    1986-01-01

    An experimental study is made of the interaction of several materials with a high temperature medium containing oxygen. The temperature of the surface was measured as a function of time. It is found that the higher the velocity of mass removal from the surface, the more effective is the material from the viewpoint of heat resistance.

  12. Characterization of Sea Lettuce Surface Functional Groups by Potentiometric Titrations

    NASA Astrophysics Data System (ADS)

    Ebling, A. M.; Schijf, J.

    2008-12-01

    In pursuit of our ultimate goal to better understand the prodigious capacity of the marine macroalga Ulva lactuca (sea lettuce) for adsorbing a broad range of dissolved trace metals from seawater, we performed an initial characterization of its surface functional groups. Specifically, the number of distinct functional groups as well as their individual bulk concentrations and acid dissociation constants (pKas) were determined by potentiometric titrations in NaCl solutions of various ionic strengths (I = 0.01-5.0 M), under inert nitrogen atmosphere at 25°C. Depending on the ionic strength, Ulva samples were manually titrated down to pH 2 or 3 with 1 N HCl and then up to pH 10 with 1 N NaOH in steps of 0.1-0.2 units, continuously monitoring pH with a glass combination electrode. Titrations of a dehydrated Ulva standard reference material (BCR-279) were compared with fresh Ulva tissue cultured in our laboratory. A titration in filtered natural seawater was also compared with one in an NaCl solution of equal ionic strength. Equilibrium constants for the ionization of water in NaCl solutions as a function of ionic strength were obtained from the literature. Fits to the titration data ([H]T vs. pH) were performed with the FITEQL4.0 computer code using non-electrostatic 3-, 4-, and 5-site models, either by fixing ionic strength at its experimental value or by allowing it to be extrapolated to zero, while considering all functional group pKas and bulk concentrations as adjustable parameters. Since pKas and bulk concentrations were found to be strongly correlated, the latter were also fixed in some cases to further constrain the pKas. Whereas these calculations are currently ongoing, preliminary results point to three, possibly four, functional groups with pKas of about 4.1, 6.3, and 9.5 at I = 0. Bulk concentrations of the three groups are very similar, about 5-6×10-4 mol/g based on dry weight, which suggests that all are homogeneously distributed over the surface and

  13. Pelagic functional group modeling: Progress, challenges and prospects

    NASA Astrophysics Data System (ADS)

    Hood, Raleigh R.; Laws, Edward A.; Armstrong, Robert A.; Bates, Nicholas R.; Brown, Christopher W.; Carlson, Craig A.; Chai, Fei; Doney, Scott C.; Falkowski, Paul G.; Feely, Richard A.; Friedrichs, Marjorie A. M.; Landry, Michael R.; Keith Moore, J.; Nelson, David M.; Richardson, Tammi L.; Salihoglu, Baris; Schartau, Markus; Toole, Dierdre A.; Wiggert, Jerry D.

    2006-03-01

    In this paper, we review the state of the art and major challenges in current efforts to incorporate biogeochemical functional groups into models that can be applied on basin-wide and global scales, with an emphasis on models that might ultimately be used to predict how biogeochemical cycles in the ocean will respond to global warming. We define the term "biogeochemical functional group" to refer to groups of organisms that mediate specific chemical reactions in the ocean. Thus, according to this definition, "functional groups" have no phylogenetic meaning—these are composed of many different species with common biogeochemical functions. Substantial progress has been made in the last decade toward quantifying the rates of these various functions and understanding the factors that control them. For some of these groups, we have developed fairly sophisticated models that incorporate this understanding, e.g. for diazotrophs (e.g. Trichodesmium), silica producers (diatoms) and calcifiers (e.g. coccolithophorids and specifically Emiliania huxleyi). However, current representations of nitrogen fixation and calcification are incomplete, i.e., based primarily upon models of Trichodesmium and E. huxleyi, respectively, and many important functional groups have not yet been considered in open-ocean biogeochemical models. Progress has been made over the last decade in efforts to simulate dimethylsulfide (DMS) production and cycling (i.e., by dinoflagellates and prymnesiophytes) and denitrification, but these efforts are still in their infancy, and many significant problems remain. One obvious gap is that virtually all functional group modeling efforts have focused on autotrophic microbes, while higher trophic levels have been completely ignored. It appears that in some cases (e.g., calcification), incorporating higher trophic levels may be essential not only for representing a particular biogeochemical reaction, but also for modeling export. Another serious problem is our

  14. Molecular dynamics simulations of functionalized carbon nanotubes in water: Effects of type and position of functional groups

    NASA Astrophysics Data System (ADS)

    Foroutan, Masumeh; Moshari, Mahshad

    2010-11-01

    In this work the behavior of the (8,2) single walled carbon nanotubes (CNTs) and functionalized carbon nanotubes (FCNTs) with four functional groups in water were studied using molecular dynamic (MD) simulation method. Glutamine as a long chain functional group and carboxyl as a short chain functional group have been used as functional groups in FCNTs. Four functional groups in each FCNT were localized at two positions: (i) all four functional groups were in the sidewalls of nanotube, (ii) two functional groups were at the ends and two functional groups were in the sidewalls of nanotube. The intermolecular interaction energies between CNTs or FCNTs and water molecules, the plots of radial distribution function and the diffusion coefficients of CNTs and FCNTs in water were computed for investigating the effects of type and position of functional groups on the behavior of FCNTs in water. The obtained results from three methods are consistent with each others. Results showed that the position of the functional groups in FCNTs has an important role in the interaction of hydrophilic groups of FCNTs with water molecules. Furthermore we also investigated the behavior of FCNTs with sixteen carboxyl functional groups in water. The presence of these large numbers of carboxyl functional groups on the carbon nanotubes prevents water molecules from moving towards hydrophilic carboxyl functional groups. This demonstrates the advantage of using lower number of functional groups each containing many hydrophilic groups like glutamine functional group.

  15. Oxidation and microstrucure of V-Cr-Ti alloys exposed to oxygen-containing environments

    SciTech Connect

    Natesan, K.; Uz, M.; Ulie, T.

    1997-08-01

    The objectives of this task are to (a) evaluate the oxygen uptake of several V-Cr-Ti alloys as a function of temperature and oxygen partial pressure in the exposure environment, (b) examine the microstructural characteristics of oxide scales and oxygen trapped at the grain boundaries in the substrate alloys, and (c) evaluate the influence of alloy composition on oxygen uptake and develop correlation(s) between alloy composition, exposure environment, and temperature.

  16. Organized thiol functional groups in mesoporous core shell colloids

    SciTech Connect

    Marchena, Martin H.; Granada, Mara; Bordoni, Andrea V.; Joselevich, Maria; Troiani, Horacio; Williams, Federico J.; Wolosiuk, Alejandro

    2012-03-15

    The co-condensation in situ of tetraethoxysilane (TEOS) and mercaptopropyltrimethoxysilane (MPTMS) using cetyltrimethylammonium bromide (CTAB) as a template results in the synthesis of multilayered mesoporous structured SiO{sub 2} colloids with 'onion-like' chemical environments. Thiol groups were anchored to an inner selected SiO{sub 2} porous layer in a bilayered core shell particle producing different chemical regions inside the colloidal layered structure. X-Ray Photoelectron Spectroscopy (XPS) shows a preferential anchoring of the -SH groups in the double layer shell system, while porosimetry and simple chemical modifications confirm that pores are accessible. We can envision the synthesis of interesting colloidal objects with defined chemical environments with highly controlled properties. - Graphical abstract: Mesoporous core shell SiO{sub 2} colloids with organized thiol groups. Highlights: Black-Right-Pointing-Pointer Double shell mesoporous silica colloids templated with CTAB. Black-Right-Pointing-Pointer Sequential deposition of mesoporous SiO{sub 2} layers with different chemistries. Black-Right-Pointing-Pointer XPS shows the selective functionalization of mesoporous layers with thiol groups.

  17. FTIR Analysis of Functional Groups in Aerosol Particles

    NASA Astrophysics Data System (ADS)

    Shokri, S. M.; McKenzie, G.; Dransfield, T. J.

    2012-12-01

    Secondary organic aerosols (SOA) are suspensions of particulate matter composed of compounds formed from chemical reactions of organic species in the atmosphere. Atmospheric particulate matter can have impacts on climate, the environment and human health. Standardized techniques to analyze the characteristics and composition of complex secondary organic aerosols are necessary to further investigate the formation of SOA and provide a better understanding of the reaction pathways of organic species in the atmosphere. While Aerosol Mass Spectrometry (AMS) can provide detailed information about the elemental composition of a sample, it reveals little about the chemical moieties which make up the particles. This work probes aerosol particles deposited on Teflon filters using FTIR, based on the protocols of Russell, et al. (Journal of Geophysical Research - Atmospheres, 114, 2009) and the spectral fitting algorithm of Takahama, et al (submitted, 2012). To validate the necessary calibration curves for the analysis of complex samples, primary aerosols of key compounds (e.g., citric acid, ammonium sulfate, sodium benzoate) were generated, and the accumulated masses of the aerosol samples were related to their IR absorption intensity. These validated calibration curves were then used to classify and quantify functional groups in SOA samples generated in chamber studies by MIT's Kroll group. The fitting algorithm currently quantifies the following functionalities: alcohols, alkanes, alkenes, amines, aromatics, carbonyls and carboxylic acids.

  18. Electronic spectra of oxygen containing polycyclic hydrocarbon cations and the protonated analogues.

    PubMed

    Chakraborty, Arghya; Fulara, Jan; Maier, John P

    2015-08-28

    The electronic transitions of 9-fluorenone FL(+) and 2,3,6,7-dibenzotropone DBT(+) cations were detected in 6 K neon matrices following a mass-selective deposition. The absorptions at 649.2 and 472.2 nm are assigned to the 2 (2)B1←X̃(2)A2 FL(+) and 2(2)A(')←X̃(2)A(') DBT(+) transitions. Absorption spectra of protonated 9-fluorenone H(+)-FL and 2,3,6,7-dibenzotropone H(+)-DBT have also been measured. Protonation of the oxygenated polycyclic aromatic hydrocarbons is carried out in a hot cathode source via in situ produced protonated ethanol. Vibrationally resolved absorptions commencing at 423.3 nm of H-FL(+) and two band systems of H-DBT(+) with origins at 502.4 and 371.5 nm are assigned to the 2(1)A(')←X̃(1)A(') electronic transition of 9-hydroxy-fluorenyl cation and 1 (1)A←X̃(1)A, 2 (1)A←X̃(1)A of 2,3,6,7-dibenzocycloheptenol cation. The assignments are based on vertical excitation energy calculations with time dependent density functional theory, symmetry adapted cluster configuration interaction, and MS-CASPT2 methods. PMID:26328848

  19. Along the Ta Diffusion Path Through a Boron and Oxygen Containing Tri-layer Structure

    NASA Astrophysics Data System (ADS)

    Ying, Ji-Feng; Ji, Rong; Wang, Chen Chen; Ter Lim, Sze; Xie, Huiqing; Gerard, Ernult F.

    2014-08-01

    Diffusion and migration of elements are commonly observed in the fabrication of multilayer thin-film devices, including those of STT-RAM. The CoFeB/MgO/CoFeB tri-layer thin-film stack has been widely used in the design of STT-RAM devices as the functional magnetic-tunnel-junction (MTJ) structure. Such issues faced in the fabrication of these devices have been extensively researched from the stand point of engineering the materials property and structure to achieve the best MTJ performance. In this work, we conducted a detailed examination of the chemical-state change of the Ta and B in a CoFeB/MgO/CoFeB/Ta film stack by using x-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry. We showed that the chemical-state change of Ta and B is a result of the Ta diffusion phenomena through the CoFeB/MgO/CoFeB tri-layer structure. In particular, we report the evidences of the formation of TaB x O y compound at some considerable depth away from the Ta layer. Also of value to XPS spectroscopy, the Ta binding energy for such TaB x O y compound is reported for the first time.

  20. Individual Functional ROI Optimization via Maximization of Group-wise Consistency of Structural and Functional Profiles

    PubMed Central

    Li, Kaiming; Guo, Lei; Zhu, Dajiang; Hu, Xintao; Han, Junwei; Liu, Tianming

    2013-01-01

    Studying connectivities among functional brain regions and the functional dynamics on brain networks has drawn increasing interest. A fundamental issue that affects functional connectivity and dynamics studies is how to determine the best possible functional brain regions or ROIs (regions of interest) for a group of individuals, since the connectivity measurements are heavily dependent on ROI locations. Essentially, identification of accurate, reliable and consistent corresponding ROIs is challenging due to the unclear boundaries between brain regions, variability across individuals, and nonlinearity of the ROIs. In response to these challenges, this paper presents a novel methodology to computationally optimize ROIs locations derived from task-based fMRI data for individuals so that the optimized ROIs are more consistent, reproducible and predictable across brains. Our computational strategy is to formulate the individual ROI location optimization as a group variance minimization problem, in which group-wise consistencies in functional/structural connectivity patterns and anatomic profiles are defined as optimization constraints. Our experimental results from multimodal fMRI and DTI data show that the optimized ROIs have significantly improved consistency in structural and functional profiles across individuals. These improved functional ROIs with better consistency could contribute to further study of functional interaction and dynamics in the human brain. PMID:22281931

  1. Difference in nutritional risk between mild cognitive impairment group and normal cognitive function elderly group.

    PubMed

    Lee, Kang Soo; Hong, Chang Hyung; Cheong, Hae-Kwan; Oh, Byoung Hoon

    2009-01-01

    The purpose of this study was to delineate the difference in nutritional risk between mild cognitive impairment (MCI) groups and normal cognitive function (NCF) elderly groups in the community. Data obtained from 490 subjects (237 NCF elderly and 253 MCI subjects) between 60 and 90 years of age were analyzed. The study protocol comprised demographic characteristics, history of current and past illnesses, drug history, Korean version of short-form Geriatric Depression Scale (K-SGDS), and nutritional screening initiative (NSI) checklist. Cognitive function was assessed by digit span, Korean short version of Boston naming test (K-BNT), simple Rey figure test, auditory verbal learning test (AVLT), controlled oral word association test (COWAT), stroop, go-no go, and contrasting program. Also, we examined the blood pressure, fasting serum glucose level, lipid profile, body mass index (BMI), and ApoE genotype. Multiple logistic regression analysis found that MCI was associated with moderate or high nutritional risk after adjustment for age, sex, educational level, and K-SGDS score (odds ratio (OR)=1.13, 95%; confidence interval (CI)=1.01-1.26). These results suggest that MCI may be associated with nutritional risk. Screening for nutritional risk should be included in multidimensional geriatric evaluation. PMID:18524396

  2. Highlighting functional groups in self-assembled overlayers with specific functionalized scanning tunnelling microscopy tips

    NASA Astrophysics Data System (ADS)

    Volcke, Cedric; Simonis, Priscilla; Thiry, Paul A.; Lambin, Philippe; Culot, Christine; Humbert, Christophe

    2005-11-01

    Overlayers of a fatty acid (palmitic and lauric acid) formed at the interface between a solution of this molecule in phenyloctane and the basal plane of graphite are studied by in situ scanning tunnelling microscopy. The layers organize into lamellae, which are formed by a close packing arrangement of molecules parallel to the graphite surface. Chemical modification of the STM tips used allowed identification of the functional group. Indeed, the gold tips used are functionalized with 4-mercaptobenzoic acid (4-MBA) and 4-mercaptotoluene (4-MT). The same functional group on a sample is then 'seen' as a dark and a bright spot when imaged with 4-MBA and 4-MT modified tips, respectively. This contrast distinction is related to interactions (or a lack of them) between the carboxyl group on the sample and molecules on the tip, which can facilitate (or hinder) the electron tunnelling.

  3. Correlation functions from a unified variational principle: Trial Lie groups

    NASA Astrophysics Data System (ADS)

    Balian, R.; Vénéroni, M.

    2015-11-01

    Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie-Poisson structure. At second order, the variational expression for two-time correlation functions separates-as does its exact counterpart-the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency

  4. Radical additions to chiral hydrazones: stereoselectivity and functional group compatibility.

    PubMed

    Friestad, Gregory K

    2012-01-01

    Free radical additions to imino compounds offer increased synthetic accessibility of chiral amines, but lack of general methods for stereocontrol has hindered their development. This review focuses on two asymmetric amine synthesis strategies designed to address this problem, with emphasis on addition of functionalized radicals which may facilitate applications to synthesis of complex targets. First, chiral N-acylhydrazones are acceptors for intermolecular radical additions of a wide range of primary, secondary, and tertiary alkyl halides to the C=N bond, with radicals generated under manganese-, tin-, or boron-mediated conditions. A variety of aldehydes and ketones serve as viable precursors for the chiral hydrazones, and the highly stereoselective reactions tolerate electrophilic functionality in both coupling components. Second, radical precursors may be linked to chiral α-hydroxyhydrazones via a silicon tether to the hydroxyl group; conformational constraints impart stereocontrol during 5-exo radical cyclization under stannyl- or thiyl-mediated conditions. The silicon tether may later be removed to reveal the formal adducts of hydroxymethyl, vinyl, acetyl, and 2-oxoethyl radicals to the C=N bond. Methodology development and applications to biologically important targets are discussed. PMID:21842359

  5. Nucleotide substitutions revealing specific functions of Polycomb group genes.

    PubMed

    Bajusz, Izabella; Sipos, László; Pirity, Melinda K

    2015-04-01

    POLYCOMB group (PCG) proteins belong to the family of epigenetic regulators of genes playing important roles in differentiation and development. Mutants of PcG genes were isolated first in the fruit fly, Drosophila melanogaster, resulting in spectacular segmental transformations due to the ectopic expression of homeotic genes. Homologs of Drosophila PcG genes were also identified in plants and in vertebrates and subsequent experiments revealed the general role of PCG proteins in the maintenance of the repressed state of chromatin through cell divisions. The past decades of gene targeting experiments have allowed us to make significant strides towards understanding how the network of PCG proteins influences multiple aspects of cellular fate determination during development. Being involved in the transmission of specific expression profiles of different cell lineages, PCG proteins were found to control wide spectra of unrelated epigenetic processes in vertebrates, such as stem cell plasticity and renewal, genomic imprinting and inactivation of X-chromosome. PCG proteins also affect regulation of metabolic genes being important for switching programs between pluripotency and differentiation. Insight into the precise roles of PCG proteins in normal physiological processes has emerged from studies employing cell culture-based systems and genetically modified animals. Here we summarize the findings obtained from PcG mutant fruit flies and mice generated to date with a focus on PRC1 and PRC2 members altered by nucleotide substitutions resulting in specific alleles. We also include a compilation of lessons learned from these models about the in vivo functions of this complex protein family. With multiple knockout lines, sophisticated approaches to study the consequences of peculiar missense point mutations, and insights from complementary gain-of-function systems in hand, we are now in a unique position to significantly advance our understanding of the molecular basis of

  6. Relative energies, structures, vibrational frequencies, and electronic spectra of pyrylium cation, an oxygen-containing carbocyclic ring isoelectronic with benzene, and its isomers

    NASA Astrophysics Data System (ADS)

    Bera, Partha P.; Head-Gordon, Martin; Lee, Timothy J.

    2013-11-01

    We have studied relative energies, structures, rotational, vibrational, and electronic spectra of the pyrylium cation, an oxygen-containing six-membered carbocyclic ring, and its six isomers, using ab initio quantum chemical methods. Isoelectronic with benzene, the pyrylium cation has a benzenoid structure and is the global minimum on the singlet potential energy surface of C5H5O+. The second lowest energy isomer, the furfuryl cation, has a five membered backbone akin to a sugar, and is only 16 kcal mol-1 above the global minimum computed using coupled cluster theory with singles, doubles, and perturbative triple excitations (CCSD(T)) with the correlation consistent cc-pVTZ basis set. Other isomers are 25, 26, 37, 60, and 65 kcal mol-1 above the global minimum, respectively, at the same level of theory. Lower level methods such as density functional theory (B3LYP) and second order Møller-Plesset perturbation theory performed well when tested against the CCSD(T) results. The pyrylium and furfuryl cations, although separated by only 16 kcal mol-1, are not easily interconverted, as multiple bonds must be broken and formed, and the existence of more than one transition state is likely. Additionally, we have also investigated the asymptotes for the barrierless ion-molecule association of molecules known to exist in the interstellar medium that may lead to formation of the pyrylium cation.

  7. Highly adaptive tests for group differences in brain functional connectivity.

    PubMed

    Kim, Junghi; Pan, Wei

    2015-01-01

    Resting-state functional magnetic resonance imaging (rs-fMRI) and other technologies have been offering evidence and insights showing that altered brain functional networks are associated with neurological illnesses such as Alzheimer's disease. Exploring brain networks of clinical populations compared to those of controls would be a key inquiry to reveal underlying neurological processes related to such illnesses. For such a purpose, group-level inference is a necessary first step in order to establish whether there are any genuinely disrupted brain subnetworks. Such an analysis is also challenging due to the high dimensionality of the parameters in a network model and high noise levels in neuroimaging data. We are still in the early stage of method development as highlighted by Varoquaux and Craddock (2013) that "there is currently no unique solution, but a spectrum of related methods and analytical strategies" to learn and compare brain connectivity. In practice the important issue of how to choose several critical parameters in estimating a network, such as what association measure to use and what is the sparsity of the estimated network, has not been carefully addressed, largely because the answers are unknown yet. For example, even though the choice of tuning parameters in model estimation has been extensively discussed in the literature, as to be shown here, an optimal choice of a parameter for network estimation may not be optimal in the current context of hypothesis testing. Arbitrarily choosing or mis-specifying such parameters may lead to extremely low-powered tests. Here we develop highly adaptive tests to detect group differences in brain connectivity while accounting for unknown optimal choices of some tuning parameters. The proposed tests combine statistical evidence against a null hypothesis from multiple sources across a range of plausible tuning parameter values reflecting uncertainty with the unknown truth. These highly adaptive tests are not only

  8. Highly adaptive tests for group differences in brain functional connectivity

    PubMed Central

    Kim, Junghi; Pan, Wei

    2015-01-01

    Resting-state functional magnetic resonance imaging (rs-fMRI) and other technologies have been offering evidence and insights showing that altered brain functional networks are associated with neurological illnesses such as Alzheimer's disease. Exploring brain networks of clinical populations compared to those of controls would be a key inquiry to reveal underlying neurological processes related to such illnesses. For such a purpose, group-level inference is a necessary first step in order to establish whether there are any genuinely disrupted brain subnetworks. Such an analysis is also challenging due to the high dimensionality of the parameters in a network model and high noise levels in neuroimaging data. We are still in the early stage of method development as highlighted by Varoquaux and Craddock (2013) that “there is currently no unique solution, but a spectrum of related methods and analytical strategies” to learn and compare brain connectivity. In practice the important issue of how to choose several critical parameters in estimating a network, such as what association measure to use and what is the sparsity of the estimated network, has not been carefully addressed, largely because the answers are unknown yet. For example, even though the choice of tuning parameters in model estimation has been extensively discussed in the literature, as to be shown here, an optimal choice of a parameter for network estimation may not be optimal in the current context of hypothesis testing. Arbitrarily choosing or mis-specifying such parameters may lead to extremely low-powered tests. Here we develop highly adaptive tests to detect group differences in brain connectivity while accounting for unknown optimal choices of some tuning parameters. The proposed tests combine statistical evidence against a null hypothesis from multiple sources across a range of plausible tuning parameter values reflecting uncertainty with the unknown truth. These highly adaptive tests are not

  9. The Formation of Oxygen-Containing Molecules in Liquid Water Environments on the Surface of Titan (Invited)

    NASA Astrophysics Data System (ADS)

    Neish, C.

    2010-12-01

    Saturn’s moon Titan represents a unique locale for studying prebiotic chemistry. Reactions occurring in its thick nitrogen - methane atmosphere produce a wide variety of organic molecules. Observations by the Voyager spacecraft found evidence for six gas-phase hydrocarbons and three nitriles, along with an enveloping haze layer shrouding the surface of the moon (Hanel et al., 1981; Kunde et al., 1981; Maguire et al., 1981). More recently, the INMS instrument on the Cassini spacecraft has found evidence for organic molecules up to its mass limit of 100 Da at altitudes as high as 1200 km (Waite et al., 2005; Vuitton et al. 2007). Laboratory experiments that simulate the reactions occurring in Titan’s atmosphere produce many of the same organic molecules observed by Voyager and Cassini, along with organic precipitates known as tholins. Tholins have the general formula CxHyNz and are spectrally similar to Titan’s haze (Khare et al., 1984). Though interesting from the point of view of organic chemistry, the molecules found in Titan’s atmosphere stop short of addressing questions related to the origins of life. Oxygen - a key element for most known biological molecules - is generally lacking in Titan’s atmosphere. The most abundant oxygenated molecule, CO, is present at only ~50 ppm (de Kok et al., 2007). However, if Titan’s atmospheric organic molecules mix with water found in cryovolcanic lavas or impact melts, they may react to produce oxygen-containing, prebiotic species. In this paper, I will show that reactions between Titan tholins and low temperature aqueous solutions produce a wide variety of oxygen-containing species. These reactions display first-order kinetic behaviour with half-lives between 0.4 to 7 days at 273 K (in water) and between 0.3 and 14 days at 253 K (in 13 wt. % ammonia-water). Tholin hydrolysis is thus very fast compared to the freezing timescales of impact melts and volcanic sites on Titan, which take hundreds to thousands of years

  10. Functional trait responses to grazing are mediated by soil moisture and plant functional group identity.

    PubMed

    Zheng, Shuxia; Li, Wenhuai; Lan, Zhichun; Ren, Haiyan; Wang, Kaibo

    2015-01-01

    Abundant evidence has shown that grazing alters plant functional traits, community structure and ecosystem functioning of grasslands. Few studies, however, have tested how plant responses to grazing are mediated by resource availability and plant functional group identity. We examined the effects of grazing on functional traits across a broad range of species along a soil moisture gradient in Inner Mongolia grassland. Our results showed that trait syndromes of plant size (individual biomass) and shoot growth (leaf N content and leaf density) distinguished plant species responses to grazing. The effects of grazing on functional traits were mediated by soil moisture and dependent on functional group identity. For most species, grazing decreased plant height but increased leaf N and specific leaf area (SLA) along the moisture gradient. Grazing enhanced the community-weighted attributes (leaf NCWM and SLACWM), which were triggered mainly by the positive trait responses of annuals and biennials and perennial grasses, and increased relative abundance of perennial forbs. Our results suggest that grazing-induced species turnover and increased intraspecific trait variability are two drivers for the observed changes in community weighted attributes. The dominant perennial bunchgrasses exhibited mixed tolerance-resistance strategies to grazing and mixed acquisitive-conservative strategies in resource utilization. PMID:26655858

  11. Functional trait responses to grazing are mediated by soil moisture and plant functional group identity

    PubMed Central

    Zheng, Shuxia; Li, Wenhuai; Lan, Zhichun; Ren, Haiyan; Wang, Kaibo

    2015-01-01

    Abundant evidence has shown that grazing alters plant functional traits, community structure and ecosystem functioning of grasslands. Few studies, however, have tested how plant responses to grazing are mediated by resource availability and plant functional group identity. We examined the effects of grazing on functional traits across a broad range of species along a soil moisture gradient in Inner Mongolia grassland. Our results showed that trait syndromes of plant size (individual biomass) and shoot growth (leaf N content and leaf density) distinguished plant species responses to grazing. The effects of grazing on functional traits were mediated by soil moisture and dependent on functional group identity. For most species, grazing decreased plant height but increased leaf N and specific leaf area (SLA) along the moisture gradient. Grazing enhanced the community-weighted attributes (leaf NCWM and SLACWM), which were triggered mainly by the positive trait responses of annuals and biennials and perennial grasses, and increased relative abundance of perennial forbs. Our results suggest that grazing-induced species turnover and increased intraspecific trait variability are two drivers for the observed changes in community weighted attributes. The dominant perennial bunchgrasses exhibited mixed tolerance–resistance strategies to grazing and mixed acquisitive–conservative strategies in resource utilization. PMID:26655858

  12. Functional renormalization group - a new approach to frustrated quantum magnetism

    NASA Astrophysics Data System (ADS)

    Reuther, Johannes

    The experimental and theoretical investigation of quantum spin systems has become one of the central disciplines of contemporary condensed matter physics. From an experimental viewpoint, the field has been significantly fueled by the recent synthesis of novel strongly correlated materials with exotic magnetic or quantum paramagnetic ground states. From a theoretical perspective, however, the numerical treatment of realistic models for quantum magnetism in two and three spatial dimensions still constitutes a serious challenge. This particularly applies to frustrated systems, which complicate the employment of established methods. This talk intends to propagate the pseudofermion functional renormalization group (PFFRG) as a novel approach to determine large size ground state correlations of a wide class of spin Hamiltonians. Using a diagrammatic pseudofermion representation for quantum spin models, the PFFRG performs systematic summations in all two-particle fermionic interaction channels, capturing the correct balance between classical magnetic ordering and quantum fluctuations. Numerical results for various frustrated spin models on different 2D and 3D lattices are reviewed, and benchmarked against other methods if available.

  13. The Mechanism and Function of Group II Chaperonins.

    PubMed

    Lopez, Tom; Dalton, Kevin; Frydman, Judith

    2015-09-11

    Protein folding in the cell requires the assistance of enzymes collectively called chaperones. Among these, the chaperonins are 1-MDa ring-shaped oligomeric complexes that bind unfolded polypeptides and promote their folding within an isolated chamber in an ATP-dependent manner. Group II chaperonins, found in archaea and eukaryotes, contain a built-in lid that opens and closes over the central chamber. In eukaryotes, the chaperonin TRiC/CCT is hetero-oligomeric, consisting of two stacked rings of eight paralogous subunits each. TRiC facilitates folding of approximately 10% of the eukaryotic proteome, including many cytoskeletal components and cell cycle regulators. Folding of many cellular substrates of TRiC cannot be assisted by any other chaperone. A complete structural and mechanistic understanding of this highly conserved and essential chaperonin remains elusive. However, recent work is beginning to shed light on key aspects of chaperonin function and how their unique properties underlie their contribution to maintaining cellular proteostasis. PMID:25936650

  14. 14 CFR Section 11 - Functional Classification-Operating Expenses of Group II and Group III Air Carriers

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Functional Classification-Operating... ACCOUNTS AND REPORTS FOR LARGE CERTIFICATED AIR CARRIERS Profit and Loss Classification Section 11 Functional Classification—Operating Expenses of Group II and Group III Air Carriers 5100Flying Operations....

  15. Plant Species and Functional Group Combinations Affect Green Roof Ecosystem Functions

    PubMed Central

    Lundholm, Jeremy; MacIvor, J. Scott; MacDougall, Zachary; Ranalli, Melissa

    2010-01-01

    Background Green roofs perform ecosystem services such as summer roof temperature reduction and stormwater capture that directly contribute to lower building energy use and potential economic savings. These services are in turn related to ecosystem functions performed by the vegetation layer such as radiation reflection and transpiration, but little work has examined the role of plant species composition and diversity in improving these functions. Methodology/Principal Findings We used a replicated modular extensive (shallow growing- medium) green roof system planted with monocultures or mixtures containing one, three or five life-forms, to quantify two ecosystem services: summer roof cooling and water capture. We also measured the related ecosystem properties/processes of albedo, evapotranspiration, and the mean and temporal variability of aboveground biomass over four months. Mixtures containing three or five life-form groups, simultaneously optimized several green roof ecosystem functions, outperforming monocultures and single life-form groups, but there was much variation in performance depending on which life-forms were present in the three life-form mixtures. Some mixtures outperformed the best monocultures for water capture, evapotranspiration, and an index combining both water capture and temperature reductions. Combinations of tall forbs, grasses and succulents simultaneously optimized a range of ecosystem performance measures, thus the main benefit of including all three groups was not to maximize any single process but to perform a variety of functions well. Conclusions/Significance Ecosystem services from green roofs can be improved by planting certain life-form groups in combination, directly contributing to climate change mitigation and adaptation strategies. The strong performance by certain mixtures of life-forms, especially tall forbs, grasses and succulents, warrants further investigation into niche complementarity or facilitation as mechanisms

  16. Effects of oxygen-containing terpenes as skin permeation enhancers on the lipoidal pathways of human epidermal membrane.

    PubMed

    Chantasart, Doungdaw; Pongjanyakul, Thaned; Higuchi, William I; Li, S Kevin

    2009-10-01

    The present study investigated the effects of oxygen-containing terpenes as skin permeation enhancers on the lipoidal pathways of human epidermal membrane (HEM). The enhancement (E(HEM)) effects of menthol, thymol, carvacrol, menthone, and cineole on the transport of a probe permeant, corticosterone, across HEM were determined. It was found that the enhancer potencies of menthol, thymol, carvacrol, and menthone were essentially the same and higher than that of cineole based on their aqueous concentration in the diffusion cell chamber at E(HEM) = 4. Thymol and carvacrol also had the same E(HEM) = 10 concentration further supporting that they had the same enhancer potency based on the aqueous concentration. The uptake amounts of terpene into the HEM stratum corneum (SC) intercellular lipid under the same conditions indicate that the intrinsic potencies of the studied terpenes are the same based on their concentration in the SC and similar to those of n-alkanol and n-alkylphenyl alcohol. Moreover, they are all better enhancers compared to branched-chain alkanol. The approximately same uptake enhancement of beta-estradiol induced by the studied terpenes and alcohols at E(HEM) conditions into the SC intercellular lipids suggests that the mechanism of enhancement action for the terpenes and those of alcohols are essentially the same. PMID:19156845

  17. Impact of Functional Group Modifications on Designer Phenethylamine Induced Hyperthermia.

    PubMed

    Grecco, Gregory G; Sprague, Jon E

    2016-05-16

    The popularity of designer phenethylamines such as synthetic cathinones ("bath salts") has led to increased reports of life-threatening hyperthermia. The diversity of chemical modifications has resulted in the toxicological profile of most synthetic cathinones being mostly uncharacterized. Here, we investigated the thermogenic effects of six recently identified designer phenethylamines (4-methylmethamphetamine, methylone, mephedrone, butylone, pentylone, and MDPV) and compared these effects to the established thermogenic agent 3,4-methylenedioxymethamphetamine (MDMA). Specifically, we determined the impact of a β-ketone, α-alkyl, or pyrrolidine functional group on core-body temperature changes. Sprague-Dawley rats (n = 5-6) were administered a dose (30 mg/kg, sc) of a designer phenethylamine or MDMA, and core body temperature measurements were recorded at 30 min intervals for 150 min post treatment. MDMA elicited the greatest maximum temperature change (ΔTmax), and this effect was significantly greater than that of its β-ketone analogue, methylone. Temperature-area under the curves (TAUCs) and ΔTmax were also significantly different between 4-methylmethamphetamine (4-MMA) and its β-ketone analogue mephedrone. Lengthening the α-alkyl chain of methylone to produce butylone and pentylone significantly attenuated the thermogenic response on both TAUCs and ΔTmax compared to those of methylone; however, butylone and pentylone were not different from each other. Pyrrolidine substitution on the N-terminus of pentylone produces 3,4-methylenedioxypyrovalerone (MDPV), which did not significantly alter core body temperature. Thermogenic comparisons of MDMA vs methylone and 4-MMA vs mephedrone indicate that oxidation at the benzylic position significantly attenuates the hyperthermic response. Furthermore, either extending the α-alkyl chain to ethyl and propyl (butylone and pentylone, respectively) or extending the α-alkyl chain and adding a pyrrolidine on the N

  18. Students' Perceptions of Classroom Group Work as a Function of Group Member Selection

    ERIC Educational Resources Information Center

    Myers, Scott A.

    2012-01-01

    The purpose of this assessment was to examine whether differences exist between students who self-select their classroom work group members and students who are randomly assigned to their classroom work groups in terms of their use of organizational citizenship behaviors with their work group members; their commitment to, trust in, and relational…

  19. Prediction of functional sites in proteins using conserved functional group analysis.

    PubMed

    Innis, C Axel; Anand, A Prem; Sowdhamini, R

    2004-04-01

    A detailed knowledge of a protein's functional site is an absolute prerequisite for understanding its mode of action at the molecular level. However, the rapid pace at which sequence and structural information is being accumulated for proteins greatly exceeds our ability to determine their biochemical roles experimentally. As a result, computational methods are required which allow for the efficient processing of the evolutionary information contained in this wealth of data, in particular that related to the nature and location of functionally important sites and residues. The method presented here, referred to as conserved functional group (CFG) analysis, relies on a simplified representation of the chemical groups found in amino acid side-chains to identify functional sites from a single protein structure and a number of its sequence homologues. We show that CFG analysis can fully or partially predict the location of functional sites in approximately 96% of the 470 cases tested and that, unlike other methods available, it is able to tolerate wide variations in sequence identity. In addition, we discuss its potential in a structural genomics context, where automation, scalability and efficiency are critical, and an increasing number of protein structures are determined with no prior knowledge of function. This is exemplified by our analysis of the hypothetical protein Ydde_Ecoli, whose structure was recently solved by members of the North East Structural Genomics consortium. Although the proposed active site for this protein needs to be validated experimentally, this example illustrates the scope of CFG analysis as a general tool for the identification of residues likely to play an important role in a protein's biochemical function. Thus, our method offers a convenient solution to rapidly and automatically process the vast amounts of data that are beginning to emerge from structural genomics projects. PMID:15033369

  20. Dominant Functional Group Effects on the Invasion Resistance at Different Resource Levels

    PubMed Central

    Wang, Jiang; Ge, Yuan; Zhang, Chong B.; Bai, Yi; Du, Zhao K.

    2013-01-01

    Background Functional group composition may affect invasion in two ways the effect of abundance, i.e. dominance of functional group; and the effect of traits, i.e. identity of functional groups. However, few studies have focused on the role of abundance of functional group on invasion resistance. Moreover, how resource availability influences the role of the dominant functional group in invasion resistance is even less understood. Methodology/Principal Findings In this experiment, we established experimental pots using four different functional groups (annual grass, perennial grass, deciduous shrub or arbor and evergreen shrub or arbor), and the dominant functional group was manipulated. These experimental pots were respectively constructed at different soil nitrogen levels (control and fertilized). After one year of growth, we added seeds of 20 different species (five species per functional group) to the experimental pots. Fertilization significantly increased the overall invasion success, while dominant functional group had little effect on overall invasion success. When invaders were grouped into functional groups, invaders generally had lower success in pots dominated by the same functional group in the control pots. However, individual invaders of the same functional group exhibited different invasion patterns. Fertilization generally increased success of invaders in pots dominated by the same than by another functional group. However, fertilization led to great differences for individual invaders. Conclusions/Significance The results showed that the dominant functional group, independent of functional group identity, had a significant effect on the composition of invaders. We suggest that the limiting similarity hypothesis may be applicable at the functional group level, and limiting similarity may have a limited role for individual invaders as shown by the inconsistent effects of dominant functional group and fertilization. PMID:24167565

  1. Perceptual Visual Grouping under Inattention: Electrophysiological Functional Imaging

    ERIC Educational Resources Information Center

    Razpurker-Apfeld, Irene; Pratt, Hillel

    2008-01-01

    Two types of perceptual visual grouping, differing in complexity of shape formation, were examined under inattention. Fourteen participants performed a similarity judgment task concerning two successive briefly presented central targets surrounded by task-irrelevant simple and complex grouping patterns. Event-related potentials (ERPs) were…

  2. Moral Judgment as a Function of Peer Group Interaction

    ERIC Educational Resources Information Center

    Maitland, Karen A.; Goldman, Jacquelin R.

    1974-01-01

    This article presents an investigation into the effects of peer group interaction on moral judgment among 36 male and female eleventh and twelfth graders. The results indicate greater social conflict and pressure in a group discussion induces greater change in the level of moral judgment. (DE)

  3. Parent, Alkylated, and Sulfur/Oxygen-Containing Polycyclic Aromatic Hydrocarbons in Mainstream Smoke from 13 Brands of Chinese Cigarettes.

    PubMed

    Gao, Bo; Du, Xueqing; Wang, Xinming; Tang, Jianhui; Ding, Xiang; Zhang, Yanli; Bi, Xinhui; Zhang, Gan

    2015-08-01

    China has the world's largest population of smokers with serious health consequences, yet we know a very limited spectrum of hazardous chemicals in cigarette smoke even for carcinogenic polycyclic aromatic hydrocarbons (PAHs). Here, we chose 13 popular cigarette brands sold in China markets, collected particulate matters in mainstream smoke using filter pads and an automatic smoking machine, and analyzed 56 PAHs, including 31 parent, 18 alkylated, and 7 sulfur/oxygen-containing PAHs (S/O PAHs). The 56 PAHs in mainstream smoke totaled from 244.2 ± 28.5 to 10254.8 ± 481.5 ng cig(-1); parent, alkylated, and S/O PAHs shared 16-23%, 64-74%, and 6-18%, respectively. Benzo[a]pyrene (BaP) ranged 1.1-41.6 ng cig(-1), while BaP equivalent concentrations (BaPeq) ranged 3.6-120.2 ng cig(-1), but contributions to BaPeq by individual carcinogenic PAH species varied with cigarette brands. When these cigarette smoke source profiles were pooled together with those of other combustion ones available in the literature, we found that widely used diagnostic ratios of parent PAHs failed to distinguish cigarette smoke from other combustion sources, except that the ratio indeno[1,2,3-cd]pyrene/(indeno[1,2,3-cd]pyrene + benzo[g,h,i]perylene) can largely separate cigarette smoke from vehicular emissions and that the ratio of Retene/(Retene + chrysene) can further discriminate cigarette smoke from coal combustion when alkylated PAHs are involved. PMID:26119395

  4. Hydrolysis of organonitrate functional groups in aerosol particles

    SciTech Connect

    Liu, Shang; Shilling, John E.; Song, Chen; Hiranuma, Naruki; Zaveri, Rahul A.; Russell, Lynn M.

    2012-10-19

    Organonitrate (ON) groups are important substituents in secondary organic aerosols. Model simulations and laboratory studies indicate a large fraction of ON groups in aerosol particles, but much lower quantities are observed in the atmosphere. Hydrolysis of ON groups in aerosol particles has been proposed recently. To test this hypothesis, we simulated formation of ON molecules in a reaction chamber under a wide range of relative humidity (0% to 90%). The mass fraction of ON groups (5% to 20% for high-NOx experiments) consistently decreased with increasing relative humidity, which was best explained by hydrolysis of ON groups at a rate of 4 day-1 (lifetime of 6 hours) for reactions under relative humidity greater than 20%. In addition, we found that secondary nitrogen-containing molecules absorb light, with greater absorption under dry and high-NOx conditions. This work provides the first evidence for particle-phase hydrolysis of ON groups, a process that could substantially reduce ON group concentration in the atmosphere.

  5. Pulsed electron-beam-sustained discharge in oxygen-containing gas mixtures: electrical characteristics, spectroscopy,and singlet oxygen yield

    SciTech Connect

    Vagin, Nikolai P; Ionin, Andrei A; Klimachev, Yu M; Kotkov, A A; Podmar'kov, Yu P; Seleznev, L V; Sinitsyn, D V; Frolov, M P; Yuryshev, Nikolai N; Kochetov, Igor' V; Napartovich, A P; Hager, G D

    2004-09-30

    The electrical and spectroscopic characteristics of electron-beam-sustained discharge (EBSD) in oxygen and oxygen-containing gas mixtures are studied experimentally under gas pressures up to 100 Torr in a large excitation volume ({approx}18 L). It is shown that the EBSD in pure oxygen and its mixtures with inert gases is unstable and is characterised by a small specific energy contribution. The addition of small amounts ({approx}1%-10%) of carbon monoxide or hydrogen to oxygen or its mixtures with inert gases considerably improves the stability of the discharge, while the specific energy contribution W increases by more then an order of magnitude, achieving {approx}6.5 kJ L{sup -1} atm{sup -1} per molecular component of the gas mixture. A part of the energy supplied to the EBSD is spent to excite vibrational levels of molecular additives. This was demonstrated experimentally by the initiation of a CO laser based on the O{sub 2} : Ar : CO = 1 : 1 : 0.1 mixture. Experimental results on spectroscopy of the excited electronic states O{sub 2}(a{sup 1{Delta}}{sub g}) and O{sub 2}(b{sup 1{Sigma}}{sub g}{sup +}), of oxygen formed in the EBSD are presented. A technique was worked out for measuring the concentration of singlet oxygen in the O{sub 2}(a{sup 1{Delta}}{sub g}) state in the afterglow of the pulsed EBSD by comparing with the radiation intensity of singlet oxygen of a given concentration produced in a chemical generator. Preliminary measurements of the singlet-oxygen yield in the EBSD show that its value {approx}3% for W {approx} 1.0 kJ L{sup -1} atm{sup -1} is in agreement with the theoretical estimate. Theoretical calculations performed for W {approx} 6.5 kJ L{sup -1} atm{sup -1} at a fixed temperature show that the singlet-oxygen yield may be {approx}20%, which is higher than the value required to achieve the lasing threshold in an oxygen-iodine laser at room temperature. (laser applications and other topics in quantum electronics)

  6. Post-Functionalized Polymer Brushes for Bio-Separation: Tuning GFP Adsorption via Functional Group Display

    NASA Astrophysics Data System (ADS)

    Diamanti, Steve; Arifuzzaman, Shafi; Genzer, Jan; Naik, Rajesh; Vaia, Richard

    2007-03-01

    An inexpensive and robust biosensor platform that can be tuned to separate and/or detect complex mixtures of biomolecules while minimizing reagents would be of great use for military, homeland security, and medical diagnostic applications. Gradient surfaces of poly(2-hydroxyethyl methacrylate) (PHEMA) brushes have been previously shown to spatially localize biomolecule binding, while minimizing non-specific adsorption of the same biomolecule on other regions of the gradient specimen. In order to further improve the specificity and to provide latent functionality for detection of the binding events, post-polymerization modification of PHEMA with various functional groups has been investigated. Using standard succinimide-based coupling, hydroxyl pendants of PHEMA brushes were conjugated to oligo-peptides, alkanes and oligo(ethylene glycol) (OEG) through an alpha-terminus primary amine. Ellipsometry, contact angle, XPS and ER-FTIR spectroscopy indicated that coupling occurred with efficiencies ranging from 10-40%. Post-functionalization of PHEMA with OEG and hexadecane allows manipulation of the hydrophilicity of the surface and thus tuning of Green Fluorescent Protein (GFP) binding.

  7. Rectifying and negative differential resistance behaviors of a functionalized Tour wire: The position effects of functional groups

    NASA Astrophysics Data System (ADS)

    Kwong, Gordon; Zhang, Zhenhua; Pan, Jinbo

    2011-09-01

    Based on Tour wire, we construct four D-π-A molecular devices with different positional functional groups, in an attempt to explore the position effects of functional groups on their electronic transport properties and to show that some interesting physical phenomena can emerge by only varying the position of functional groups. The first-principles calculations demonstrate that the position of functional groups can affect the rectifying behaviors (rectification direction and ratio) significantly and determines whether or not the negative differential resistance (NDR) can be observed as well as the physical origin of the NDR phenomenon.

  8. Quantitative evaluation of interaction force between functional groups in protein and polymer brush surfaces.

    PubMed

    Sakata, Sho; Inoue, Yuuki; Ishihara, Kazuhiko

    2014-03-18

    To understand interactions between polymer surfaces and different functional groups in proteins, interaction forces were quantitatively evaluated by force-versus-distance curve measurements using atomic force microscopy with a functional-group-functionalized cantilever. Various polymer brush surfaces were systematically prepared by surface-initiated atom transfer radical polymerization as well-defined model surfaces to understand protein adsorption behavior. The polymer brush layers consisted of phosphorylcholine groups (zwitterionic/hydrophilic), trimethylammonium groups (cationic/hydrophilic), sulfonate groups (anionic/hydrophilic), hydroxyl groups (nonionic/hydrophilic), and n-butyl groups (nonionic/hydrophobic) in their side chains. The interaction forces between these polymer brush surfaces and different functional groups (carboxyl groups, amino groups, and methyl groups, which are typical functional groups existing in proteins) were quantitatively evaluated by force-versus-distance curve measurements using atomic force microscopy with a functional-group-functionalized cantilever. Furthermore, the amount of adsorbed protein on the polymer brush surfaces was quantified by surface plasmon resonance using albumin with a negative net charge and lysozyme with a positive net charge under physiological conditions. The amount of proteins adsorbed on the polymer brush surfaces corresponded to the interaction forces generated between the functional groups on the cantilever and the polymer brush surfaces. The weakest interaction force and least amount of protein adsorbed were observed in the case of the polymer brush surface with phosphorylcholine groups in the side chain. On the other hand, positive and negative surfaces generated strong forces against the oppositely charged functional groups. In addition, they showed significant adsorption with albumin and lysozyme, respectively. These results indicated that the interaction force at the functional group level might be

  9. Realizing load reduction functions by aperiodic switching of load groups

    SciTech Connect

    Navid-Azarbaijani, N.; Banakar, M.H.

    1996-05-01

    This paper investigates the problem of scheduling ON/OFF switching of residential appliances under the control of a Load Management System (LMS). The scheduling process is intended to reduce the controlled appliances` power demand in accordance with a predefined load reduction profile. To solve this problem, a solution approach, based on the methodology of Pulse Width Modulation (PWM), is introduced. This approach provides a flexible mathematical basis for studying different aspects of the scheduling problem. The conventional practices in this area are shown to be special cases of the PWM technique. By applying the PWM-based technique to the scheduling problem, important classes of scheduling errors are identified and analytical expressions describing them are derived. These expressions are shown to provide sufficient information to compensate for the errors. Detailed simulations of load groups` response to switching actions are use to support conclusions of this study.

  10. Visualization of group inference data in functional neuroimaging.

    PubMed

    Gläscher, Jan

    2009-01-01

    While thresholded statistical parametric maps can convey an accurate account for the location and spatial extent of an effect in functional neuroimaging studies, their use is somewhat limited for characterizing more complex experimental effects, such as interactions in a factorial design. The resulting necessity for plotting the underlying data has long been recognized. Statistical Parametric Mapping (SPM) is a widely used software package for analyzing functional neuroimaging data that offers a variety of options for visualizing data from first level analyses. However, nowadays, the thrust of the statistical inference lies at the second level thus allowing for population inference. Unfortunately, the options for visualizing data from second level analyses are quite sparse. rfxplot is a new toolbox designed to alleviate this problem by providing a comprehensive array of options for plotting data from within second level analyses in SPM. These include graphs of average effect sizes (across subjects), averaged fitted responses and event-related blood oxygen level-dependent (BOLD) time courses. All data are retrieved from the underlying first level analyses and voxel selection can be tailored to the maximum effect in each subject within a defined search volume. All plot configurations can be easily configured via a graphical user-interface as well as non-interactively via a script. The large variety of plot options renders rfxplot suitable both for data exploration as well as producing high-quality figures for publications. PMID:19140033

  11. A Generalized Logistic Regression Procedure to Detect Differential Item Functioning among Multiple Groups

    ERIC Educational Resources Information Center

    Magis, David; Raiche, Gilles; Beland, Sebastien; Gerard, Paul

    2011-01-01

    We present an extension of the logistic regression procedure to identify dichotomous differential item functioning (DIF) in the presence of more than two groups of respondents. Starting from the usual framework of a single focal group, we propose a general approach to estimate the item response functions in each group and to test for the presence…

  12. Water electrolyte promoted oxidation of functional thiol groups.

    PubMed

    Lauwers, K; Breynaert, E; Rombouts, I; Delcour, J A; Kirschhock, C E A

    2016-04-15

    The formation of disulfide bonds is of the utmost importance for a wide range of food products with gluten or globular proteins as functional agents. Here, the impact of mineral electrolyte composition of aqueous solutions on thiol oxidation kinetics was studied, using glutathione (GSH) and cysteine (CYS) as model systems. Interestingly, the oxidation rate of both compounds into their corresponding disulfides was significantly higher in common tap water than in ultrapure water. The systematic study of different electrolyte components showed that especially CaCl2 improved the oxidation rate of GSH. However, this effect was not observed for CYS, which indicated a strong impact of the local chemical environment on thiol oxidation kinetics. PMID:26675862

  13. Red electroluminescence of ruthenium sensitizer functionalized by sulfonate anchoring groups.

    PubMed

    Shahroosvand, Hashem; Abbasi, Parisa; Mohajerani, Ezeddin; Janghouri, Mohammad

    2014-06-28

    We have synthesized five novel Ru(ii) phenanthroline complexes with an additional aryl sulfonate ligating substituent at the 5-position [Ru(L)(bpy)2](BF4)2 (1), [Ru(L)(bpy)(SCN)2] (2), [Ru(L)3](BF4)2 (3), [Ru(L)2(bpy)](BF4)2 (4) and [Ru(L)(BPhen)(SCN)2] (5) (where L = 6-one-[1,10]phenanthroline-5-ylamino)-3-hydroxynaphthalene 1-sulfonic, bpy = 2,2'-bipyridine, BPhen = 4,7-diphenyl-1,10-phenanthroline), as both photosensitizers for oxide semiconductor solar cells (DSSCs) and light emitting diodes (LEDs). The absorption and emission maxima of these complexes red shifted upon extending the conjugation of the phenanthroline ligand. Ru phenanthroline complexes exhibit broad metal to ligand charge transfer-centered electroluminescence (EL) with a maximum near 580 nm. Our results indicated that a particular structure (2) can be considered as both DSSC and OLED devices. The efficiency of the LED performance can be tuned by using a range of ligands. Device (2) has a luminance of 550 cd m(-2) and maximum efficiency of 0.9 cd A(-1) at 18 V, which are the highest values among the five devices. The turn-on voltage of this device is approximately 5 V. The role of auxiliary ligands in the photophysical properties of Ru complexes was investigated by DFT calculation. We have also studied photovoltaic properties of dye-sensitized nanocrystalline semiconductor solar cells based on Ru phenanthroline complexes and an iodine redox electrolyte. A solar energy to electricity conversion efficiency (η) of 0.67% was obtained for Ru complex (2) under standard AM 1.5 irradiation with a short-circuit photocurrent density (Jsc) of 2.46 mA cm(-2), an open-circuit photovoltage (Voc) of 0.6 V, and a fill factor (ff) of 40%, which are all among the highest values for ruthenium sulfonated anchoring groups reported so far. Monochromatic incident photon to current conversion efficiency was 23% at 475 nm. Photovoltaic studies clearly indicated dyes with two SCN substituents yielded a higher Jsc for the

  14. Positive-type functions on groups and new inequalities in classical and quantum mechanics

    NASA Astrophysics Data System (ADS)

    Man'ko, V. I.; Marmo, G.; Simoni, A.; Ventriglia, F.

    2010-09-01

    Out of any unitary representation of a group, positive-type functions on the group can be obtained. These functions allow one to construct positive semi-definite matrices that may be used to define new inequalities for higher moments of observables associated with classical probability distribution functions and density states of quantum systems. The inequalities stemming from the Heisenberg-Weyl group representations are considered in connection with Gaussian distributions. We obtain new inequalities for multi-variable Hermite polynomials.

  15. Synthesis of Highly Functionalized Triarylbismuthines by Functional Group Manipulation and Use in Palladium- and Copper-Catalyzed Arylation Reactions.

    PubMed

    Hébert, Martin; Petiot, Pauline; Benoit, Emeline; Dansereau, Julien; Ahmad, Tabinda; Le Roch, Adrien; Ottenwaelder, Xavier; Gagnon, Alexandre

    2016-07-01

    Organobismuthines are an attractive class of organometallic reagents that can be accessed from inexpensive and nontoxic bismuth salts. Triarylbismuthines are particularly interesting due to their air and moisture stability and high functional group tolerance. We report herein a detailed study on the preparation of highly functionalized triarylbismuth reagents by triple functional group manipulation and their use in palladium- and copper-catalyzed C-, N-, and O-arylation reactions. PMID:27231755

  16. Metallicity Distribution Functions of Four Local Group Dwarf Galaxies

    NASA Astrophysics Data System (ADS)

    Ross, Teresa L.; Holtzman, Jon; Saha, Abhijit; Anthony-Twarog, Barbara J.

    2015-06-01

    We present stellar metallicities in Leo I, Leo II, IC 1613, and Phoenix dwarf galaxies derived from medium (F390M) and broad (F555W, F814W) band photometry using the Wide Field Camera 3 instrument on board the Hubble Space Telescope. We measured metallicity distribution functions (MDFs) in two ways, (1) matching stars to isochrones in color-color diagrams and (2) solving for the best linear combination of synthetic populations to match the observed color-color diagram. The synthetic technique reduces the effect of photometric scatter and produces MDFs 30%-50% narrower than the MDFs produced from individually matched stars. We fit the synthetic and individual MDFs to analytical chemical evolution models (CEMs) to quantify the enrichment and the effect of gas flows within the galaxies. Additionally, we measure stellar metallicity gradients in Leo I and II. For IC 1613 and Phoenix our data do not have the radial extent to confirm a metallicity gradient for either galaxy. We find the MDF of Leo I (dwarf spheroidal) to be very peaked with a steep metal-rich cutoff and an extended metal-poor tail, while Leo II (dwarf spheroidal), Phoenix (dwarf transition), and IC 1613 (dwarf irregular) have wider, less peaked MDFs than Leo I. A simple CEM is not the best fit for any of our galaxies; therefore we also fit the “Best Accretion Model” of Lynden-Bell. For Leo II, IC 1613, and Phoenix we find similar accretion parameters for the CEM even though they all have different effective yields, masses, star formation histories, and morphologies. We suggest that the dynamical history of a galaxy is reflected in the MDF, where broad MDFs are seen in galaxies that have chemically evolved in relative isolation and narrowly peaked MDFs are seen in galaxies that have experienced more complicated dynamical interactions concurrent with their chemical evolution. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is

  17. Mapping functional groups on oxidised multi-walled carbon nanotubes at the nanometre scale.

    PubMed

    Goode, A E; Hine, N D M; Chen, S; Bergin, S D; Shaffer, M S P; Ryan, M P; Haynes, P D; Porter, A E; McComb, D W

    2014-06-28

    Despite voluminous research on the acid oxidation of carbon nanotubes (CNTs), there is a distinct lack of experimental results showing distributions of functional groups at the nanometre length scale. Here, functional peaks have been mapped across individual multi-walled CNTs with low-dose, monochromated electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM). Density functional theory simulations show that the EELS features are consistent with oxygenated functional groups, most likely carboxyl moieties. PMID:24827593

  18. Functional Groups Based on Leaf Physiology: Are they Spatially and Temporally Robust?

    NASA Technical Reports Server (NTRS)

    Foster, Tammy E.; Brooks, J. Renee; Quincy, Charles (Technical Monitor)

    2002-01-01

    The functional grouping hypothesis, which suggests that complexity in function can be simplified by grouping species with similar responses, was tested in the Florida scrub habitat. Functional groups were identified based on how species in fire maintained FL scrub function in terms of carbon, water and nitrogen dynamics. The suite of physiologic parameters measured to determine function included both instantaneous gas exchange measurements obtained from photosynthetic light response curves and integrated measures of function. Using cluster analysis, five distinct physiologically-based functional groups were identified. Using non-parametric multivariate analyses, it was determined that these five groupings were not altered by plot differences or by the three different management regimes; prescribed burn, mechanically treated and burn, and fire-suppressed. The physiological groupings also remained robust between the two years 1999 and 2000. In order for these groupings to be of use for scaling ecosystem processes, there needs to be an easy-to-measure morphological indicator of function. Life form classifications were able to depict the physiological groupings more adequately than either specific leaf area or leaf thickness. THe ability of life forms to depict the groupings was improved by separating the parasitic Ximenia americana from the shrub category.

  19. Use of morphological characteristics to define functional groups of predatory fishes in the Celtic Sea.

    PubMed

    Reecht, Y; Rochet, M-J; Trenkel, V M; Jennings, S; Pinnegar, J K

    2013-08-01

    An ecomorphological method was developed, with a focus on predation functions, to define functional groups in the Celtic Sea fish community. Eleven functional traits, measured for 930 individuals from 33 species, led to 11 functional groups. Membership of functional groups was linked to body size and taxonomy. For seven species, there were ontogenetic changes in group membership. When diet composition, expressed as the proportions of different prey types recorded in stomachs, was compared among functional groups, morphology-based predictions accounted for 28-56% of the interindividual variance in prey type. This was larger than the 12-24% of variance that could be explained solely on the basis of body size. PMID:23902311

  20. Development of acid functional groups during the thermal degradation of wood and wood components

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study provides data on acid functional groups in charcoals and how the acid functional group content varies with the formation conditions. Chars were created from purified cellulose, purified lignin, pine wood, and pine bark. The charring temperatures and charring duration were controlled in a ...

  1. Functional group and species responses to spring precipitation in three semi-arid rangeland ecosystems

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Determining if precipitation-induced changes to forage production and basal and foliar cover in semi-arid rangelands are species-specific, functional group-specific or ubiquitous across species and functional groups will enhance decision making among producers and increase precision of forage produc...

  2. Biogeographical boundaries, functional group structure and diversity of Rocky Shore communities along the Argentinean coast.

    PubMed

    Wieters, Evie A; McQuaid, Christopher; Palomo, Gabriela; Pappalardo, Paula; Navarrete, Sergio A

    2012-01-01

    We investigate the extent to which functional structure and spatial variability of intertidal communities coincide with major biogeographical boundaries, areas where extensive compositional changes in the biota are observed over a limited geographic extension. We then investigate whether spatial variation in the biomass of functional groups, over geographic (10's km) and local (10's m) scales, could be associated to species diversity within and among these groups. Functional community structure expressed as abundance (density, cover and biomass) and composition of major functional groups was quantified through field surveys at 20 rocky intertidal shores spanning six degrees of latitude along the southwest Atlantic coast of Argentina and extending across the boundaries between the Argentinean and Magellanic Provinces. Patterns of abundance of individual functional groups were not uniformly matched with biogeographical regions. Only ephemeral algae showed an abrupt geographical discontinuity coincident with changes in biogeographic boundaries, and this was limited to the mid intertidal zone. We identified 3-4 main 'groups' of sites in terms of the total and relative abundance of the major functional groups, but these did not coincide with biogeographical boundaries, nor did they follow latitudinal arrangement. Thus, processes that determine the functional structure of these intertidal communities are insensitive to biogeographical boundaries. Over both geographical and local spatial scales, and for most functional groups and tidal levels, increases in species richness within the functional group was significantly associated to increased total biomass and reduced spatial variability of the group. These results suggest that species belonging to the same functional group are sufficiently uncorrelated over space (i.e. metres and site-to-site ) to stabilize patterns of biomass variability and, in this manner, provide a buffer, or "insurance", against spatial variability

  3. Biogeographical Boundaries, Functional Group Structure and Diversity of Rocky Shore Communities along the Argentinean Coast

    PubMed Central

    Wieters, Evie A.; McQuaid, Christopher; Palomo, Gabriela; Pappalardo, Paula; Navarrete, Sergio A.

    2012-01-01

    We investigate the extent to which functional structure and spatial variability of intertidal communities coincide with major biogeographical boundaries, areas where extensive compositional changes in the biota are observed over a limited geographic extension. We then investigate whether spatial variation in the biomass of functional groups, over geographic (10′s km) and local (10′s m) scales, could be associated to species diversity within and among these groups. Functional community structure expressed as abundance (density, cover and biomass) and composition of major functional groups was quantified through field surveys at 20 rocky intertidal shores spanning six degrees of latitude along the southwest Atlantic coast of Argentina and extending across the boundaries between the Argentinean and Magellanic Provinces. Patterns of abundance of individual functional groups were not uniformly matched with biogeographical regions. Only ephemeral algae showed an abrupt geographical discontinuity coincident with changes in biogeographic boundaries, and this was limited to the mid intertidal zone. We identified 3–4 main ‘groups’ of sites in terms of the total and relative abundance of the major functional groups, but these did not coincide with biogeographical boundaries, nor did they follow latitudinal arrangement. Thus, processes that determine the functional structure of these intertidal communities are insensitive to biogeographical boundaries. Over both geographical and local spatial scales, and for most functional groups and tidal levels, increases in species richness within the functional group was significantly associated to increased total biomass and reduced spatial variability of the group. These results suggest that species belonging to the same functional group are sufficiently uncorrelated over space (i.e. metres and site-to-site ) to stabilize patterns of biomass variability and, in this manner, provide a buffer, or “insurance”, against spatial

  4. 14 CFR Section 10 - Functional Classification-Operating Expenses of Group I Air Carriers

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Functional Classification-Operating... REPORTS FOR LARGE CERTIFICATED AIR CARRIERS Profit and Loss Classification Section 10 Functional Classification—Operating Expenses of Group I Air Carriers 5100Flying Operations. (a) This function shall...

  5. Use of the Sequence Rule for Indexing Functional Groups in Organic Compounds

    ERIC Educational Resources Information Center

    Hudrlik, Paul F.

    1973-01-01

    A new method of indexing functional groups in organic compounds is described, utilizing the Cahn-Ingold-Prelog sequence rule. Functional carbon atoms are first classified by functionality, a measure of the oxidation state, then ordered by means of a modified sequence rule. Substructure searching and other applications are discussed. (30…

  6. Acting-out: its functions within analytic group psychotherapy and its transformation into dreams.

    PubMed

    Richarz, Bernhard; Römisch, Sylvelin

    2002-07-01

    In group processes, acting-out has diverse functions, all of them equally important. It has an intrapsychic, interpersonal, and group dynamic function. Not only may it be understood as a form of resistance, but also in its communicative and reparative potential. The authors investigate the thesis that acting-out also contains the seed for change, thus helping patients divest themselves of pathological behavior. Using a group process as an example, this article shows how boundaries can be drawn between past and present experiences while using the communicative and reparative functions of acting-out. Unconscious psychodynamics can then be transformed from acting-out into dreams. PMID:12082675

  7. Effects of Functional Group Position on Spatial Representations of Aliphatic Odorants in the Rat Olfactory Bulb

    PubMed Central

    Johnson, Brett A.; Farahbod, Haleh; Saber, Sepideh; Leon, Michael

    2008-01-01

    Principles of olfactory coding can be clarified by studying the olfactory bulb activity patterns that are evoked by odorants differing systematically in chemical structure. In the present study, we used series of aliphatic esters, ketones, and alcohols (27 odorants total) to determine the effects of functional group position on glomerular-layer activity patterns. These patterns were measured as uptake of [14C]2-deoxyglucose and were mapped into standardized data matrices for statistical comparison across different rats. The magnitude of the effect of position differed greatly for the different functional groups. For ketones, there was little or no effect of position on evoked patterns. For esters, uptake in individual glomerular modules increased, while uptake in others decreased with changing group position, and yet the overall patterns remained similar. For alcohols, group position had a profound effect on evoked activity patterns. For example, moving the hydroxyl group in either heptanol or nonanol from the first to the fourth carbon changed the activity patterns so greatly that the major areas of response did not overlap. Within every functional group series, however, responses were globally chemotopic, such that pairs of odorants with the smallest difference in functional group position evoked the most similar patterns. These results help to define further the specificities of glomeruli within previously described glomerular modules, and they show that functional group position can be an important feature in encoding an odorant molecule. PMID:15678475

  8. a Renormalization Group Calculation of the Velocity - and Density-Density Correlation Functions.

    NASA Astrophysics Data System (ADS)

    Cowan, Mark Timothy

    The velocity-velocity correlation function of a free field theory is obtained. The renormalization group, along with a 4-varepsilon expansion, is then used to find the leading order behavior of the velocity-velocity correlation function for an interacting field theory in the high temperature phase near the critical point. The details of the calculation of the density-density correlation function for Hedgehogs, in the context of a free field theory, is presented next. Finally the renormalization group, along with a 4-varepsilon expansion, is used to find the leading order behavior of the density-density correlation function for Hedgehogs in an interacting field theory near the critical point.

  9. Controllable Tailoring Graphene Nanoribbons with Tunable Surface Functionalities: An Effective Strategy toward High-Performance Lithium-Ion Batteries.

    PubMed

    Wang, Chundong; Li, Yan-Sheng; Jiang, Jianjun; Chiang, Wei-Hung

    2015-08-12

    An effective, large-scale synthesis strategy for producing graphene nanoribbons (GNRs) with a nearly 100% yield has been proposed using a stepwise, solution-based, lengthwise unzipping carbon nanotube (CNT) method. Detailed Raman and X-ray photoelectron spectroscopy (XPS) analysis suggest that GNRs with tunable density of oxygen-containing functional groups on the GNR surfaces can be synthesized by adjusting the oxidant concentration during the CNT unzipping. The electrochemical characterization reveals that the as-produced GNRs with 42.91 atomic percent (atom %) oxygen-containing functional groups deliver a capacity of 437 mAh g(-1) after 100 cycles at 0.33C, while the as-produced GNRs with higher oxygen-containing functional groups only present a capacity of 225 mAh g(-1). On the basis of the electrochemical assessment and XPS analysis, the funtionals groups (epoxy-, carbonyl-, and carboxyl groups) in GNRs could be the effective contributor for the high-performance Li-ion batteries with appropriate adjustment. PMID:26196904

  10. Production of Printed Indexes of Chemical Reactions. I. Analysis of Functional Group Interconversions

    ERIC Educational Resources Information Center

    Clinging, R.; Lynch, M. F.

    1973-01-01

    A program is described which identifies functional group interconversion reactions, hydrogenations, and dehydrogenations in a data base containing structures encoded as Wiswesser Line Notations. Production of the data base is briefly described. (17 references) (Authors)

  11. Controlling surface functionality through generation of thiol groups in a self-assembled monolayer.

    SciTech Connect

    Lud, S. Q.; Neppl, S.; Richter, G.; Bruno, P.; Gruen, D. M.; Jordan, R.; Feulner, P.; Stutzmann, M.; Garrido, J. A.; Materials Science Division; Technische Univ. Munchen

    2010-01-01

    A lithographic method to generate reactive thiol groups on functionalized synthetic diamond for biosensor and molecular electronic applications is developed. We demonstrate that ultrananocrystalline diamond (UNCD) thin films covalently functionalized with surface-generated thiol groups allow controlled thiol-disulfide exchange surface hybridization processes. The generation of the thiol functional head groups was obtained by irradiating phenylsulfonic acid (PSA) monolayers on UNCD surfaces. The conversion of the functional headgroup of the self-assembled monolayer was verified by using X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS), and fluorescence microscopy. Our findings indicate the selective generation of reactive thiol surface groups. Furthermore, we demonstrate the grafting of yeast cytochrome c to the thiol-modified diamond surface and the electron transfer between protein and electrode.

  12. Functional group composition of ambient and source organic aerosols determined by tandem mass spectrometry

    NASA Astrophysics Data System (ADS)

    Dron, J.; El Haddad, I.; Temime-Roussel, B.; Jaffrezo, J.-L.; Wortham, H.; Marchand, N.

    2010-04-01

    The functional group composition of various organic aerosols (OA) is being investigated using a recently developed analytical approach based on atmospheric pressure chemical ionisation-tandem mass spectrometry (APCI-MS/MS). The determinations of the three functional groups' contents are performed quantitatively by neutral loss (carboxylic and carbonyl groups) and precursor ion (nitro groups) scanning modes of a tandem mass spectrometer. Major organic aerosol sources are studied: vehicular emission and wood combustion for primary aerosol sources; and a secondary organic aerosol (SOA) produced through photo-oxidation of o-xylene. The results reveal significant differences in the functional group contents of these source aerosols. The laboratory generated SOA is dominated by carbonyls while carboxylics are preponderate in the wood combustion particles. On the other hand, vehicular emissions are characterised by a strong nitro content. The total amount of the three functional groups accounted for 1.7% (vehicular) to 13.5% (o-xylene photo-oxidation) of the organic carbon. The diagnostic functional group ratios are then used to tentatively differentiate sources of particles collected in an urban background environment located in an Alpine valley (Chamonix, France) during a strong winter pollution event. The three functional groups under study account for a total functionalisation rate of 2.2 to 3.8% of the organic carbon in this ambient aerosol, which is also dominated by carboxylic moieties. In this particular case study of a deep alpine valley during winter, we show that the nitro- and carbonyl-to-carboxylic diagnostic ratios can be a useful tool to distinguish the sources. In these conditions, the total OA concentrations are highly dominated by wood combustion OA. This result is confirmed by an organic markers source apportionment approach which assesses a wood burning organic carbon contribution of about 60%. Finally, examples of functional group mass spectra of all

  13. Evaluation of group A1B erythrocytes converted to type as group O: studies of markers of function and compatibility

    PubMed Central

    Gao, Hong-Wei; Zhuo, Hai-Long; Zhang, Xue; Ji, Shou-Ping; Tan, Ying-Xia; Li, Su-Bo; Jia, Yan-Jun; Xu, Hua; Wu, Qing-Fa; Yun, Zhi-Min; Luo, Qun; Gong, Feng

    2016-01-01

    Background Enzymatic conversion of blood group A1B red blood cells (RBC) to group O RBC (ECO) was achieved by combined treatment with α-galactosidase and α-N-acetylgalactosaminidase. The aim of this study was to evaluate the function and safety of these A1B-ECO RBC in vitro. Materials and methods A 20% packed volume of A1B RBC was treated with enzymes in 250 mM glycine buffer, pH 6.8. The efficiency of the conversion of A and B antigen was evaluated by traditional typing in test tubes, gel column agglutination technology and fluorescence-activated cell sorting (FACS) analysis. The physiological and metabolic parameters of native and ECO RBC were compared, including osmotic fragility, erythrocyte deformation index, levels of 2,3-diphosphoglycerate, ATP, methaemoglobin, free Na+, and free K+. The morphology of native and ECO RBC was observed by scanning electron microscopy. Residual α-galactosidase or α-N-acetylgalactosaminidase in A1B-ECO RBC was detected by double-antibody sandwich ELISA method. Manual cross-matching was applied to ensure blood compatibility. Results The RBC agglutination tests and FACS results showed that A1B RBC were efficiently converted to O RBC. Functional analysis suggested that the conversion process had little impact on the physiological and metabolic parameters of the RBC. The residual amounts of either α-galactosidase or α-N-acetylgalactosaminidase in the A1B-ECO RBC were less than 10 ng/mL of packed RBC. About 18% of group B and 55% of group O sera reacted with the A1B-ECO RBC in a sensitive gel column cross-matching test. Discussion The conversion process does not appear to affect the morphological, physiological or metabolic parameters of A1B-ECO RBC. However, the A1B-ECO RBC still reacted with some antigens. More research on group O and B sera, which may partly reflect the complexity of group A1 the safety of A1B-ECO RBC is necessary before the application of these RBC in clinical transfusion. PMID:26509826

  14. Identification of Differential Item Functioning in Multiple-Group Settings: A Multivariate Outlier Detection Approach

    ERIC Educational Resources Information Center

    Magis, David; De Boeck, Paul

    2011-01-01

    We focus on the identification of differential item functioning (DIF) when more than two groups of examinees are considered. We propose to consider items as elements of a multivariate space, where DIF items are outlying elements. Following this approach, the situation of multiple groups is a quite natural case. A robust statistics technique is…

  15. The Use of Language Functions in Mathematical Group Games. Teacher Insights.

    ERIC Educational Resources Information Center

    Black, Carolyn; Huerta, Maria G.

    1994-01-01

    Six group games were introduced into a second-grade bilingual classroom. Children's talk during each game was classified using a modification of Dyson's five language functions (representational, directive, heuristic, personal, and interactional). Group games provided many communication opportunities. Some children tried new communication styles.…

  16. Characteristics of Interactional Management Functions in Group Oral by Japanese Learners of English

    ERIC Educational Resources Information Center

    Negishi, Junko

    2010-01-01

    This study attempted to investigate the characteristics of interaction dynamics in a group oral interaction carried out by Japanese learners of English. The relationship between the participants' language development and interactional management functions (IMFs) was also explored. Oral performance tests in a paired or a small group have recently…

  17. Functional Groups Based on Leaf Physiology: Are they Spatially and Temporally Robust?

    NASA Technical Reports Server (NTRS)

    Foster, Tammy E.; Brooks, J. Renee

    2004-01-01

    The functional grouping hypothesis, which suggests that complexity in ecosystem function can be simplified by grouping species with similar responses, was tested in the Florida scrub habitat. Functional groups were identified based on how species in fire maintained Florida scrub regulate exchange of carbon and water with the atmosphere as indicated by both instantaneous gas exchange measurements and integrated measures of function (%N, delta C-13, delta N-15, C-N ratio). Using cluster analysis, five distinct physiologically-based functional groups were identified in the fire maintained scrub. These functional groups were tested to determine if they were robust spatially, temporally, and with management regime. Analysis of Similarities (ANOSIM), a non-parametric multivariate analysis, indicated that these five physiologically-based groupings were not altered by plot differences (R = -0.115, p = 0.893) or by the three different management regimes; prescribed burn, mechanically treated and burn, and fire-suppressed (R = 0.018, p = 0.349). The physiological groupings also remained robust between the two climatically different years 1999 and 2000 (R = -0.027, p = 0.725). Easy-to-measure morphological characteristics indicating functional groups would be more practical for scaling and modeling ecosystem processes than detailed gas-exchange measurements, therefore we tested a variety of morphological characteristics as functional indicators. A combination of non-parametric multivariate techniques (Hierarchical cluster analysis, non-metric Multi-Dimensional Scaling, and ANOSIM) were used to compare the ability of life form, leaf thickness, and specific leaf area classifications to identify the physiologically-based functional groups. Life form classifications (ANOSIM; R = 0.629, p 0.001) were able to depict the physiological groupings more adequately than either specific leaf area (ANOSIM; R = 0.426, p = 0.001) or leaf thickness (ANOSIM; R 0.344, p 0.001). The ability of

  18. Multiple-Group Noncompensatory Differential Item Functioning in Raju's Differential Functioning of Items and Tests

    ERIC Educational Resources Information Center

    Oshima, T. C.; Wright, Keith; White, Nick

    2015-01-01

    Raju, van der Linden, and Fleer (1995) introduced a framework for differential functioning of items and tests (DFIT) for unidimensional dichotomous models. Since then, DFIT has been shown to be a quite versatile framework as it can handle polytomous as well as multidimensional models both at the item and test levels. However, DFIT is still limited…

  19. Sub-grouping and sub-functionalization of the RIFIN multi-copy protein family

    PubMed Central

    Joannin, Nicolas; Abhiman, Saraswathi; Sonnhammer, Erik L; Wahlgren, Mats

    2008-01-01

    Background Parasitic protozoans possess many multicopy gene families which have central roles in parasite survival and virulence. The number and variability of members of these gene families often make it difficult to predict possible functions of the encoded proteins. The families of extra-cellular proteins that are exposed to a host immune response have been driven via immune selection to become antigenically variant, and thereby avoid immune recognition while maintaining protein function to establish a chronic infection. Results We have combined phylogenetic and function shift analyses to study the evolution of the RIFIN proteins, which are antigenically variant and are encoded by the largest multicopy gene family in Plasmodium falciparum. We show that this family can be subdivided into two major groups that we named A- and B-RIFIN proteins. This suggested sub-grouping is supported by a recently published study that showed that, despite the presence of the Plasmodium export (PEXEL) motif in all RIFIN variants, proteins from each group have different cellular localizations during the intraerythrocytic life cycle of the parasite. In the present study we show that function shift analysis, a novel technique to predict functional divergence between sub-groups of a protein family, indicates that RIFINs have undergone neo- or sub-functionalization. Conclusion These results question the general trend of clustering large antigenically variant protein groups into homogenous families. Assigning functions to protein families requires their subdivision into meaningful groups such as we have shown for the RIFIN protein family. Using phylogenetic and function shift analysis methods, we identify new directions for the investigation of this broad and complex group of proteins. PMID:18197962

  20. Plant parameters for plant functional groups of western rangelands to enable process-based simulation modeling

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Regional environmental assessments with process-based models require realistic estimates of plant parameters for the primary plant functional groups in the region. “Functional group” in this context is an operational term, based on similarities in plant type and in plant parameter values. Likewise...

  1. Heterologous expression and functional analysis of the wheat group 1 pathogenesis-related (PR-1) proteins

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The group 1 pathogenesis-related (PR-1) proteins have been widely used as hallmarks of plant defense pathways, but their biological functions are still unknown. We report here the functional analysis of two basic PR-1 proteins following the identification of the wheat PR-1 gene family (Lu et al., 20...

  2. The dual roles of functional groups in the photoluminescence of graphene quantum dots

    NASA Astrophysics Data System (ADS)

    Wang, Shujun; Cole, Ivan S.; Zhao, Dongyuan; Li, Qin

    2016-03-01

    The photoluminescent properties of graphene nanoparticle (named graphene quantum dots) have attracted significant research attention in recent years owing to their profound application potential. However, the photoluminescence (PL) origin of this class of nanocarbons is still unclear. In this paper, combining direct experimental evidence enabled by a facile size-tunable oxygenated graphene quantum dots (GQDs) synthesis method and theoretical calculations, the roles of the aromatic core, functional groups and disordered structures (i.e. defects and sp3 carbon) in the PL of oxygenated GQDs are elucidated in detail. In particular, we found that the functional groups on GQDs play dual roles in the overall emission: (1) they enable π* --> n and σ* --> n transitions, resulting in a molecular type of PL, spectrally invariable with change of particle size or excitation energy; (2) similar to defects and sp3 carbon, functional groups also induce structural deformation to the aromatic core, leading to mid-gap states or, in other words, energy traps, causing π* --> mid-gap states --> π transitions. Therefore, functional groups contribute to both the blue edge and the red shoulder of GQDs' PL spectra. The new insights on the role of functional groups in PL of fluorescent nanocarbons will enable better designs of this new class of materials.The photoluminescent properties of graphene nanoparticle (named graphene quantum dots) have attracted significant research attention in recent years owing to their profound application potential. However, the photoluminescence (PL) origin of this class of nanocarbons is still unclear. In this paper, combining direct experimental evidence enabled by a facile size-tunable oxygenated graphene quantum dots (GQDs) synthesis method and theoretical calculations, the roles of the aromatic core, functional groups and disordered structures (i.e. defects and sp3 carbon) in the PL of oxygenated GQDs are elucidated in detail. In particular, we found

  3. The impact of functional group on the electronic structure of coordination center

    NASA Astrophysics Data System (ADS)

    Hooshmand Gharehbagh, Zahra; L, Duy; Rahman, Talat S.

    While 9, 10 dicyano-anthracene (DCA) forms a coordination network on Cu(111) surface with Cu adatom coordinated by three DCA molecules, its isomers, 9,10-diisocyano-anthracene forms, surprisingly, molecular rows on the same surface. To understand the impact of functional groups on the electronic structure of the coordination center, we have carried out density functional theory based calculations of the electronic structure of a set of naphthalene molecules with different functional groups (N, CN, NC, NH2, COH, COOH) adsorbed on Cu(111), with and without a Cu adatom. Our results show that while the interaction between the naphthalene backbone and the Cu(111) surface is dominated by van der Waals (vdW) forces, in all cases considered the functional group forms a covalent bond with the Cu (ad)atom (on) of the surface. The calculated differential charge redistribution shows that the strongest covalent bond is formed by the NC group, which differs remarkably from that formed by the CN group, while the vdW interaction is very similar in both cases. These results provide insights into the different surface coordination behavior of molecules with above-mentioned functional groups. Work support in part by NSF Grant CHE-1310327.

  4. Classifying proteins into functional groups based on all-versus-all BLAST of 10 million proteins.

    PubMed

    Kolker, Natali; Higdon, Roger; Broomall, William; Stanberry, Larissa; Welch, Dean; Lu, Wei; Haynes, Winston; Barga, Roger; Kolker, Eugene

    2011-01-01

    To address the monumental challenge of assigning function to millions of sequenced proteins, we completed the first of a kind all-versus-all sequence alignments using BLAST for 9.9 million proteins in the UniRef100 database. Microsoft Windows Azure produced over 3 billion filtered records in 6 days using 475 eight-core virtual machines. Protein classification into functional groups was then performed using Hive and custom jars implemented on top of Apache Hadoop utilizing the MapReduce paradigm. First, using the Clusters of Orthologous Genes (COG) database, a length normalized bit score (LNBS) was determined to be the best similarity measure for classification of proteins. LNBS achieved sensitivity and specificity of 98% each. Second, out of 5.1 million bacterial proteins, about two-thirds were assigned to significantly extended COG groups, encompassing 30 times more assigned proteins. Third, the remaining proteins were classified into protein functional groups using an innovative implementation of a single-linkage algorithm on an in-house Hadoop compute cluster. This implementation significantly reduces the run time for nonindexed queries and optimizes efficient clustering on a large scale. The performance was also verified on Amazon Elastic MapReduce. This clustering assigned nearly 2 million proteins to approximately half a million different functional groups. A similar approach was applied to classify 2.8 million eukaryotic sequences resulting in over 1 million proteins being assign to existing KOG groups and the remainder clustered into 100,000 functional groups. PMID:21809957

  5. Identifying organic aerosol sources by comparing functional group composition in chamber and atmospheric particles

    PubMed Central

    Russell, Lynn M.; Bahadur, Ranjit; Ziemann, Paul J.

    2011-01-01

    Measurements of submicron particles by Fourier transform infrared spectroscopy in 14 campaigns in North America, Asia, South America, and Europe were used to identify characteristic organic functional group compositions of fuel combustion, terrestrial vegetation, and ocean bubble bursting sources, each of which often accounts for more than a third of organic mass (OM), and some of which is secondary organic aerosol (SOA) from gas-phase precursors. The majority of the OM consists of alkane, carboxylic acid, hydroxyl, and carbonyl groups. The organic functional groups formed from combustion and vegetation emissions are similar to the secondary products identified in chamber studies. The near absence of carbonyl groups in the observed SOA associated with combustion is consistent with alkane rather than aromatic precursors, and the absence of organonitrate groups can be explained by their hydrolysis in humid ambient conditions. The remote forest observations have ratios of carboxylic acid, organic hydroxyl, and nonacid carbonyl groups similar to those observed for isoprene and monoterpene chamber studies, but in biogenic aerosols transported downwind of urban areas the formation of esters replaces the acid and hydroxyl groups and leaves only nonacid carbonyl groups. The carbonyl groups in SOA associated with vegetation emissions provides striking evidence for the mechanism of esterification as the pathway for possible oligomerization reactions in the atmosphere. Forest fires include biogenic emissions that produce SOA with organic components similar to isoprene and monoterpene chamber studies, also resulting in nonacid carbonyl groups in SOA. PMID:21317360

  6. On the psychological function of flags and logos: Group identity symbols increase perceived entitativity.

    PubMed

    Callahan, Shannon P; Ledgerwood, Alison

    2016-04-01

    Group identity symbols such as flags and logos have been widely used across time and cultures, yet researchers know very little about the psychological functions that such symbols can serve. The present research tested the hypotheses that (a) simply having a symbol leads collections of individuals to seem more like real, unified groups, (b) this increased psychological realness leads groups to seem more threatening and effective to others, and (c) group members therefore strategically emphasize symbols when they want their group to appear unified and intimidating. In Studies 1a-1c, participants perceived various task groups as more entitative when they happened to have a symbol. In Study 2, symbols not only helped groups make up for lacking a physical characteristic associated with entitativity (physical similarity), but also led groups to seem more threatening. Study 3 examined the processes underlying this effect and found that group symbols increase entitativity by increasing perceived cohesiveness. Study 4 extended our results to show that symbols not only shape the impressions people form of novel groups, but also change people's existing impressions of more familiar and real-world social groups, making them seem more entitative and competent but also less warm. Finally, Studies 5a and 5b further expand our understanding of the psychological function of symbols by showing that group members strategically display symbols when they are motivated to convey an impression of their group as unified and threatening (vs. inclusive and cooperative). We discuss implications for understanding how group members navigate their social identities. (PsycINFO Database Record PMID:27078507

  7. Stability domain of alumina thermally grown on Fe-Cr-Al-based model alloys and modified surface layers exposed to oxygen-containing molten Pb

    NASA Astrophysics Data System (ADS)

    Jianu, A.; Fetzer, R.; Weisenburger, A.; Doyle, S.; Bruns, M.; Heinzel, A.; Hosemann, P.; Mueller, G.

    2016-03-01

    The paper gives experimental results concerning the morphology, composition, structure and thickness of the oxide scales grown on Fe-Cr-Al-based bulk alloys during exposure to oxygen-containing molten lead. The results are discussed and compared with former results obtained on Al-containing surface layers, modified by melting with intense pulsed electron beam and exposed to similar conditions. The present and previous results provide the alumina stability domain and also the criterion of the Al/Cr ratio for the formation of a highly protective alumina layer on the surface of Fe-Cr-Al-based alloys and on modified surface layers exposed to molten lead with 10-6 wt.% oxygen at 400-600 °C. The protective oxide scales, grown on alumina-forming Fe-Cr-Al alloys under the given experimental conditions, were transient aluminas, namely, kappa-Al2O3 and theta-Al2O3.

  8. The dual roles of functional groups in the photoluminescence of graphene quantum dots.

    PubMed

    Wang, Shujun; Cole, Ivan S; Zhao, Dongyuan; Li, Qin

    2016-04-14

    The photoluminescent properties of graphene nanoparticle (named graphene quantum dots) have attracted significant research attention in recent years owing to their profound application potential. However, the photoluminescence (PL) origin of this class of nanocarbons is still unclear. In this paper, combining direct experimental evidence enabled by a facile size-tunable oxygenated graphene quantum dots (GQDs) synthesis method and theoretical calculations, the roles of the aromatic core, functional groups and disordered structures (i.e. defects and sp(3) carbon) in the PL of oxygenated GQDs are elucidated in detail. In particular, we found that the functional groups on GQDs play dual roles in the overall emission: (1) they enable π* → n and σ* → n transitions, resulting in a molecular type of PL, spectrally invariable with change of particle size or excitation energy; (2) similar to defects and sp(3) carbon, functional groups also induce structural deformation to the aromatic core, leading to mid-gap states or, in other words, energy traps, causing π* → mid-gap states → π transitions. Therefore, functional groups contribute to both the blue edge and the red shoulder of GQDs' PL spectra. The new insights on the role of functional groups in PL of fluorescent nanocarbons will enable better designs of this new class of materials. PMID:26731007

  9. Modeling phytoplankton community in reservoirs. A comparison between taxonomic and functional groups-based models.

    PubMed

    Di Maggio, Jimena; Fernández, Carolina; Parodi, Elisa R; Diaz, M Soledad; Estrada, Vanina

    2016-01-01

    In this paper we address the formulation of two mechanistic water quality models that differ in the way the phytoplankton community is described. We carry out parameter estimation subject to differential-algebraic constraints and validation for each model and comparison between models performance. The first approach aggregates phytoplankton species based on their phylogenetic characteristics (Taxonomic group model) and the second one, on their morpho-functional properties following Reynolds' classification (Functional group model). The latter approach takes into account tolerance and sensitivity to environmental conditions. The constrained parameter estimation problems are formulated within an equation oriented framework, with a maximum likelihood objective function. The study site is Paso de las Piedras Reservoir (Argentina), which supplies water for consumption for 450,000 population. Numerical results show that phytoplankton morpho-functional groups more closely represent each species growth requirements within the group. Each model performance is quantitatively assessed by three diagnostic measures. Parameter estimation results for seasonal dynamics of the phytoplankton community and main biogeochemical variables for a one-year time horizon are presented and compared for both models, showing the functional group model enhanced performance. Finally, we explore increasing nutrient loading scenarios and predict their effect on phytoplankton dynamics throughout a one-year time horizon. PMID:26406877

  10. Local and Regional Determinants of an Uncommon Functional Group in Freshwater Lakes and Ponds

    PubMed Central

    McCann, Michael James

    2015-01-01

    A combination of local and regional factors and stochastic forces is expected to determine the occurrence of species and the structure of communities. However, in most cases, our understanding is incomplete, with large amounts of unexplained variation. Using functional groups rather than individual species may help explain the relationship between community composition and conditions. In this study, I used survey data from freshwater lakes and ponds to understand factors that determine the presence of the floating plant functional group in the northeast United States. Of the 176 water bodies surveyed, 104 (59.1%) did not contain any floating plant species. The occurrence of this functional group was largely determined by local abiotic conditions, which were spatially autocorrelated across the region. A model predicting the presence of the floating plant functional group performed similarly to the best species-specific models. Using a permutation test, I also found that the observed prevalence of floating plants is no different than expected by random assembly from a species pool of its size. These results suggest that the size of the species pool interacts with local conditions in determining the presence of a functional group. Nevertheless, a large amount of unexplained variation remains, attributable to either stochastic species occurrence or incomplete predictive models. The simple permutation approach in this study can be extended to test alternative models of community assembly. PMID:26121636

  11. [Functional groups of high trophic level communities in adjacent waters of Changjiang estuary].

    PubMed

    Zhang, Bo; Jin, Xian-Shi; Tang, Qi-Sheng

    2009-02-01

    Based on the three bottom trawl surveys in adjacent waters of Changjiang estuary in June, August and October 2006, the composition and variation of the functional groups of high trophic level communities in the waters were studied. According to diet analysis, the high trophic level communities in the waters included six functional groups, i.e., piscivore, shrimp predator, crab predator, benthivore, planktivore, and generalist predator. Due to the variation of marine environment and fish migration behavior, the composition and trophic level of the high trophic level communities had greater monthly change. In June, fishes, acetes, and crabs dominated the communities, and planktivore was the major functional group, with its trophic level being the lowest (3.06); in August, fishes were dominant, and shrimp predator was the major functional group, with its trophic level being the highest (3.78); and in October, fishes also dominated the communities, the proportion of shrimp and crab increased, and planktivore and benthivore were the major functional groups, with a trophic level of 3.58. PMID:19459374

  12. Inverse transfer method using polymers with various functional groups for controllable graphene doping.

    PubMed

    Lee, Seong Kyu; Yang, Jae Won; Kim, Hyun Ho; Jo, Sae Byeok; Kang, Boseok; Bong, Hyojin; Lee, Hyo Chan; Lee, Geunsik; Kim, Kwang S; Cho, Kilwon

    2014-08-26

    The polymer-supported transfer of chemical vapor deposition (CVD)-grown graphene provides large-area and high-quality graphene on a target substrate; however, the polymer and organic solvent residues left by the transfer process hinder the application of CVD-grown graphene in electronic and photonic devices. Here, we describe an inverse transfer method (ITM) that permits the simultaneous transfer and doping of graphene without generating undesirable residues by using polymers with different functional groups. Unlike conventional wet transfer methods, the polymer supporting layer used in the ITM serves as a graphene doping layer placed at the interface between the graphene and the substrate. Polymers bearing functional groups can induce n-doping or p-doping into the graphene depending on the electron-donating or -withdrawing characteristics of functional groups. Theoretical models of dipole layer-induced graphene doping offered insights into the experimentally measured change in the work function and the Dirac point of the graphene. Finally, the electrical properties of pentacene field effect transistors prepared using graphene electrodes could be enhanced by employing the ITM to introduce a polymer layer that tuned the work function of graphene. The versatility of polymer functional groups suggests that the method developed here will provide valuable routes to the development of applications of CVD-grown graphene in organic electronic devices. PMID:25050634

  13. Linking of sensor molecules with amino groups to amino-functionalized AFM tips.

    PubMed

    Wildling, Linda; Unterauer, Barbara; Zhu, Rong; Rupprecht, Anne; Haselgrübler, Thomas; Rankl, Christian; Ebner, Andreas; Vater, Doris; Pollheimer, Philipp; Pohl, Elena E; Hinterdorfer, Peter; Gruber, Hermann J

    2011-06-15

    The measuring tip of an atomic force microscope (AFM) can be upgraded to a specific biosensor by attaching one or a few biomolecules to the apex of the tip. The biofunctionalized tip is then used to map cognate target molecules on a sample surface or to study biophysical parameters of interaction with the target molecules. The functionality of tip-bound sensor molecules is greatly enhanced if they are linked via a thin, flexible polymer chain. In a typical scheme of tip functionalization, reactive groups are first generated on the tip surface, a bifunctional cross-linker is then attached with one of its two reactive ends, and finally the probe molecule of interest is coupled to the free end of the cross-linker. Unfortunately, the most popular functional group generated on the tip surface is the amino group, while at the same time, the only useful coupling functions of many biomolecules (such as antibodies) are also NH(2) groups. In the past, various tricks or detours were applied to minimize the undesired bivalent reaction of bifunctional linkers with adjacent NH(2) groups on the tip surface. In the present study, an uncompromising solution to this problem was found with the help of a new cross-linker ("acetal-PEG-NHS") which possesses one activated carboxyl group and one acetal-protected benzaldehyde function. The activated carboxyl ensures rapid unilateral attachment to the amino-functionalized tip, and only then is the terminal acetal group converted into the amino-reactive benzaldehyde function by mild treatment (1% citric acid, 1-10 min) which does not harm the AFM tip. As an exception, AFM tips with magnetic coating become demagnetized in 1% citric acid. This problem was solved by deprotecting the acetal group before coupling the PEG linker to the AFM tip. Bivalent binding of the corresponding linker ("aldehyde-PEG-NHS") to adjacent NH(2) groups on the tip was largely suppressed by high linker concentrations. In this way, magnetic AFM tips could be

  14. Assessment of female sexual function in a group of uncircumcised obese Egyptian women.

    PubMed

    Elnashar, A R M; Ibrahim, N H; Ahmed, H-Eh; Hassanin, A M; Elgawady, M A

    2015-01-01

    The aim of the present study was to assess female sexual function in an obese group (250 women) and to compare it with a control group (100 women), among 25-35-year-old uncircumcised Egyptian women, using female sexual function index (FSFI) score. FSFI total score of ⩽ 26.55 was considered diagnostic of Female Sexual Dysfunction (FSD). The percentage of FSD in the obese group was 73.6% while it was 71% in the control group, which was statistically insignificant (P > 0.05). The difference between both groups regarding the total (FSFI) score was insignificant (P > 0.05), but arousal and satisfaction domains scores were significantly lower in the obese group. In the obese group, a strong negative correlation between body mass index and arousal, orgasm and the total FSFI score was found. Women with excessive obesity had the lowest total FSFI score. In the obese group, college graduates had the highest total scores and all domain scores of FSFI followed by high school graduates while the least educated women had the lowest scores and when these subgroups were compared, significant differences were found among them. We conclude that in uncircumcised 25-35-year-old Egyptian women, obesity is not a major detrimental factor for FSD, but it may affect some sexual domains such as arousal and satisfaction, although excessive obesity is associated with FSD. Also, educational and cultural factors may have an impact on perception of sex and pleasure. PMID:26155831

  15. Synthesis of neamine-derived pseudodisaccharides by stereo- and regio-selective functional group transformations.

    PubMed

    Pang, Li-Juan; Wang, Dan; Zhou, Jian; Zhang, Li-He; Ye, Xin-Shan

    2009-10-21

    Neamine is normally found as a core structure of aminoglycoside antibiotics. In order to understand the relationship between the antibiotic activity and the configurations of the functional groups of neamine, a series of novel neamine analogues with functional group manipulations on the 2-deoxystreptamine (2-DOS) ring or the sugar ring were designed and synthesized. The synthetic approach involved the construction of 2-DOS derivatives by catalytic Ferrier II rearrangement, stereo- and regio-selective functional group transformations, glycosyl coupling reaction, and global deprotection. Of the synthetic neamine analogues, four compounds showed comparable 16S rRNA binding affinities with neamine, whereas they displayed lower binding affinities towards 18S rRNA than neamine, implying a lower toxicity to mammals. This strategy might have applications in the chemical synthesis of other neamine derivatives and new aminoglycoside antibiotics with improved biological activities. PMID:19795065

  16. Wigner functions for noncommutative quantum mechanics: A group representation based construction

    SciTech Connect

    Chowdhury, S. Hasibul Hassan; Ali, S. Twareque

    2015-12-15

    This paper is devoted to the construction and analysis of the Wigner functions for noncommutative quantum mechanics, their marginal distributions, and star-products, following a technique developed earlier, viz, using the unitary irreducible representations of the group G{sub NC}, which is the three fold central extension of the Abelian group of ℝ{sup 4}. These representations have been exhaustively studied in earlier papers. The group G{sub NC} is identified with the kinematical symmetry group of noncommutative quantum mechanics of a system with two degrees of freedom. The Wigner functions studied here reflect different levels of non-commutativity—both the operators of position and those of momentum not commuting, the position operators not commuting and finally, the case of standard quantum mechanics, obeying the canonical commutation relations only.

  17. Evaluation of various carbon substrates for the biosynthesis of polyhydroxyalkanoates bearing functional groups by Pseudomonas putida.

    PubMed

    Kim, D Y; Kim, Y B; Rhee, Y H

    2000-10-10

    The ability of Pseudomonas putida to synthesize polyhydroxyalkanoate (PHA) from 36 different carboxylic acids containing various functional groups was examined. This bacterium did not utilize short carboxylic acids (C(4)-C(6)) containing bromine, methoxy, ethoxy, cyclohexyl, phenoxy, and olefin groups as the sole carbon substrate. No polymer was isolated from the cells grown with carboxylic acids bearing hydroxyl, amino, para-methoxyphenoxy, and para-ethoxyphenoxy groups regardless of the carbon substrate chain lengths used even when they were cofed with nonanoic acid. Of all the carbon substrates evaluated, only 6-para-methylphenoxyhexanoic acid, 8-para-methylphenoxyoctanoic acid, 8-meta-methylphenoxyoctanoic acid, 10-undecenoic acid, and 10-undecynoic acid supported both growth and the production of PHA containing the corresponding functional groups by P. putida. The present results indicate that the carbon availability of P. putida for growth and PHA production is significantly different from that of P. oleovorans. PMID:11033174

  18. Contributions of functional groups and extracellular polymeric substances on the biosorption of dyes by aerobic granules.

    PubMed

    Gao, Jing-Feng; Zhang, Qian; Wang, Jin-Hui; Wu, Xue-Lei; Wang, Shu-Ying; Peng, Yong-Zhen

    2011-01-01

    The contributions of loosely bound extracellular polymeric substances (LB-EPS), tightly bound EPS (TB-EPS), residual sludge (the sludge left after EPS extraction) and functional groups such as amine, carboxyl, phosphate and lipid on aerobic granules on biosorption of four different dyes (Reactive Brilliant Blue KN-R (KN-R), Congo Red (CR), Reactive Brilliant Red K-2G (RBR) and Malachite Green (MG)) were investigated. EPS may be responsible for biosorption of cationic dyes. However, residual sludge always made greater contribution than that of EPS. The biosorption mechanisms were dependent on the functional groups on aerobic granules and dyes' chemical structures. The lipid and phosphate groups might be the main binding sites for KN-R biosorption. Amine, carboxyl, phosphate and lipid were all responsible for the binding of CR. The lipid fractions played an important role for RBR biosorption. For MG, the phosphate groups gave the largest contribution. PMID:20869236

  19. Porous polymer monoliths with large surface area and functional groups prepared via copolymerization of protected functional monomers and hypercrosslinking.

    PubMed

    Maya, Fernando; Svec, Frantisek

    2013-11-22

    A new approach to the preparation of porous polymer monoliths possessing both large surface area and functional groups has been developed. The chloromethyl groups of poly(styrene-co-4-acetoxystyrene-co-vinylbenzyl chloride-co-divinylbenzene) monolith enable post-polymerization hypercrosslinking catalyzed by ferric chloride in dichloroethane leading to a multitude of small pores thus enhancing the surface area. The acetoxy functionalities are easily deprotected using hydrazine to produce polar phenolic hydroxyl groups, which would be difficult to obtain by direct copolymerization of hydroxyl-containing monomers. The hypercrosslinking and deprotection reactions as well as their sequence were studied in detail with bulk polymer monoliths containing up to 50% 4-acetoxystyrene and its progress monitored by infrared spectrometry and nitrogen adsorption/desorption measurements. No significant difference was found for both possible successions. All monoliths were also prepared in a capillary column format, then deprotected and hypercrosslinked. Capillary columns were tested for the separation of small molecules using reversed phase and normal phase chromatographic modes. For polymer monoliths containing 50% deprotected 4-acetoxystyrene, column efficiencies of 40,000 plates/m for benzene in reversed phase mode and 31,800 plates/m for nitrobenzene in normal phase mode, were obtained. The percentage of hydroxyl groups in the monoliths enables modulation of polarity of the stationary phase. They also represent functionalities that are potentially suitable for further modifications and formation of new types of stationary phases for liquid chromatography. PMID:23910448

  20. A Simple and Versatile Amide Directing Group for C-H Functionalizations.

    PubMed

    Zhu, Ru-Yi; Farmer, Marcus E; Chen, Yan-Qiao; Yu, Jin-Quan

    2016-08-26

    Achieving selective C-H activation at a single and strategic site in the presence of multiple C-H bonds can provide a powerful and generally useful retrosynthetic disconnection. In this context, a directing group serves as a compass to guide the transition metal to C-H bonds by using distance and geometry as powerful recognition parameters to distinguish between proximal and distal C-H bonds. However, the installation and removal of directing groups is a practical drawback. To improve the utility of this approach, one can seek solutions in three directions: 1) Simplifying the directing group, 2) using common functional groups or protecting groups as directing groups, and 3) attaching the directing group to substrates via a transient covalent bond to render the directing group catalytic. This Review describes the rational development of an extremely simple and yet broadly applicable directing group for Pd(II) , Rh(III) , and Ru(II) catalysts, namely the N-methoxy amide (CONHOMe) moiety. Through collective efforts in the community, a wide range of C-H activation transformations using this type of simple directing group have been developed. PMID:27479708

  1. Effect of carbon nanofiber surface functional groups on oxygen reduction in alkaline solution

    NASA Astrophysics Data System (ADS)

    Zhong, Ren-Sheng; Qin, Yuan-Hang; Niu, Dong-Fang; Tian, Jing-Wei; Zhang, Xin-Sheng; Zhou, Xin-Gui; Sun, Shi-Gang; Yuan, Wei-Kang

    2013-03-01

    Carbon nanofibers (CNFs) with different content of surface functional groups which are carboxyl groups (CNF-OX), carbonyl groups (CNF-CO) and hydroxyl groups (CNF-OH) and nitrogen-containing groups (CNF-ON) are synthesized, and their electrocatalytic activities toward oxygen reduction reaction (ORR) in alkaline solution are investigated. The result of X-ray photoelectron spectroscopy (XPS) characterization indicates that a higher concentration of carboxyl groups, carbonyl groups and hydroxyl groups are imported onto the CNF-OX, CNF-CO and CNF-OH, respectively. Cyclic voltammetry shows that both the oxygen- and nitrogen-containing groups can improve the electrocatalytic activity of CNFs for ORR. The CNF-ON/GC electrode, which has nitrogen-containing groups, exhibits the highest current density of ORR. Rotating disk electrode (RDE) characterization shows that the oxygen reduction on CNF-ON/GC electrode proceeds almost entirely through the four-electron reduction pathway, the CNF-OX/GC, CNF-CO/GC and CNF-OH/GC electrodes proceed a two-electron reduction pathway at low potentials (-0.2 V to -0.6 V) followed by a gradual four-electron reduction pathway at more negative potentials, while the untreated carbon nanofiber (CNF-P/GC) electrode proceeds predominantly by a two-electron reduction pathway within the whole range of potential studied.

  2. Functional grouping and cortical–subcortical interactions in emotion: A meta-analysis of neuroimaging studies

    PubMed Central

    Kober, Hedy; Barrett, Lisa Feldman; Joseph, Josh; Bliss-Moreau, Eliza; Lindquist, Kristen; Wager, Tor D.

    2009-01-01

    We performed an updated quantitative meta-analysis of 162 neuroimaging studies of emotion using a novel multi-level kernel-based approach, focusing on locating brain regions consistently activated in emotional tasks and their functional organization into distributed functional groups, independent of semantically defined emotion category labels (e.g., “anger,” “fear”). Such brain-based analyses are critical if our ways of labeling emotions are to be evaluated and revised based on consistency with brain data. Consistent activations were limited to specific cortical sub-regions, including multiple functional areas within medial, orbital, and inferior lateral frontal cortices. Consistent with a wealth of animal literature, multiple subcortical activations were identified, including amygdala, ventral striatum, thalamus, hypothalamus, and periaqueductal gray. We used multivariate parcellation and clustering techniques to identify groups of co-activated brain regions across studies. These analyses identified six distributed functional groups, including medial and lateral frontal groups, two posterior cortical groups, and paralimbic and core limbic/brainstem groups. These functional groups provide information on potential organization of brain regions into large-scale networks. Specific follow-up analyses focused on amygdala, periaqueductal gray (PAG), and hypothalamic (Hy) activations, and identified frontal cortical areas co-activated with these core limbic structures. While multiple areas of frontal cortex co-activated with amygdala sub-regions, a specific region of dorsomedial prefrontal cortex (dmPFC, Brodmann’s Area 9/32) was the only area co-activated with both PAG and Hy. Subsequent mediation analyses were consistent with a pathway from dmPFC through PAG to Hy. These results suggest that medial frontal areas are more closely associated with core limbic activation than their lateral counterparts, and that dmPFC may play a particularly important role in the

  3. Plant diversity and functional groups affect Si and Ca pools in aboveground biomass of grassland systems.

    PubMed

    Schaller, Jörg; Roscher, Christiane; Hillebrand, Helmut; Weigelt, Alexandra; Oelmann, Yvonne; Wilcke, Wolfgang; Ebeling, Anne; Weisser, Wolfgang W

    2016-09-01

    Plant diversity is an important driver of nitrogen and phosphorus stocks in aboveground plant biomass of grassland ecosystems, but plant diversity effects on other elements also important for plant growth are less understood. We tested whether plant species richness, functional group richness or the presence/absence of particular plant functional groups influences the Si and Ca concentrations (mmol g(-1)) and stocks (mmol m(-2)) in aboveground plant biomass in a large grassland biodiversity experiment (Jena Experiment). In the experiment including 60 temperate grassland species, plant diversity was manipulated as sown species richness (1, 2, 4, 8, 16) and richness and identity of plant functional groups (1-4; grasses, small herbs, tall herbs, legumes). We found positive species richness effects on Si as well as Ca stocks that were attributable to increased biomass production. The presence of particular functional groups was the most important factor explaining variation in aboveground Si and Ca stocks (mmol m(-2)). Grass presence increased the Si stocks by 140 % and legume presence increased the Ca stock by 230 %. Both the presence of specific plant functional groups and species diversity altered Si and Ca stocks, whereas Si and Ca concentration were affected mostly by the presence of specific plant functional groups. However, we found a negative effect of species diversity on Si and Ca accumulation, by calculating the deviation between mixtures and mixture biomass proportions, but in monoculture concentrations. These changes may in turn affect ecosystem processes such as plant litter decomposition and nutrient cycling in grasslands. PMID:27164912

  4. Functional group composition of ambient and source organic aerosols determined by tandem mass spectrometry

    NASA Astrophysics Data System (ADS)

    Dron, J.; El Haddad, I.; Temime-Roussel, B.; Jaffrezo, J.-L.; Wortham, H.; Marchand, N.

    2010-08-01

    The functional group composition of various organic aerosols (OA) is investigated using a recently developed analytical approach based on atmospheric pressure chemical ionisation-tandem mass spectrometry (APCI-MS/MS). The determinations of three functional groups contents are performed quantitatively by neutral loss (carboxylic and carbonyl groups, R-COOH and R-CO-Ŕ respectively) and precursor ion (nitro groups, R-NO2) scanning modes of a tandem mass spectrometer. Major organic aerosol sources are studied: vehicular emission and wood combustion for primary aerosol sources; and a secondary organic aerosol (SOA) produced through photooxidation of o-xylene. The results reveal significant differences in the functional group contents of these source aerosols. The laboratory generated SOA is dominated by carbonyls while carboxylics are preponderate in the wood combustion particles. On the other hand, vehicular emissions are characterised by a strong nitro content. The total amount of the three functional groups accounts for 1.7% (vehicular) to 13.5% (o-xylene photooxidation) of the organic carbon. Diagnostic functional group ratios are then used to tentatively discriminate sources of particles collected in an urban background environment located in an Alpine valley (Chamonix, France) during a strong winter pollution event. The three functional groups under study account for a total functionalisation rate of 2.2 to 3.8% of the organic carbon in this ambient aerosol, which is also dominated by carboxylic moieties. In this particular case study of a deep alpine valley during winter, we show that the nitro- and carbonyl-to-carboxylic diagnostic ratios can be a useful tool to discriminate sources. In these conditions, the total OA concentrations are highly dominated by wood combustion OA. This result is confirmed by an organic markers source apportionment approach which assess a wood burning organic carbon contribution of about 60%. Finally, examples of functional group mass

  5. Water Contact Angle Dependence with Hydroxyl Functional Groups on Silica Surfaces under CO2 Sequestration Conditions.

    PubMed

    Chen, Cong; Zhang, Ning; Li, Weizhong; Song, Yongchen

    2015-12-15

    Functional groups on silica surfaces under CO2 sequestration conditions are complex due to reactions among supercritical CO2, brine and silica. Molecular dynamics simulations have been performed to investigate the effects of hydroxyl functional groups on wettability. It has been found that wettability shows a strong dependence on functional groups on silica surfaces: silanol number density, space distribution, and deprotonation/protonation degree. For neutral silica surfaces with crystalline structure (Q(3), Q(3)/Q(4), Q(4)), as silanol number density decreases, contact angle increases from 33.5° to 146.7° at 10.5 MPa and 318 K. When Q(3) surface changes to an amorphous structure, water contact angle increases 20°. Water contact angle decreases about 12° when 9% of silanol groups on Q(3) surface are deprotonated. When the deprotonation degree increases to 50%, water contact angle decreases to 0. The dependence of wettability on silica surface functional groups was used to analyze contact angle measurement ambiguity in literature. The composition of silica surfaces is complicated under CO2 sequestration conditions, the results found in this study may help to better understand wettability of CO2/brine/silica system. PMID:26509282

  6. Cellular distribution and cytotoxicity of graphene quantum dots with different functional groups

    PubMed Central

    2014-01-01

    Graphene quantum dots (GQDs) have been developed as promising optical probes for bioimaging due to their excellent photoluminescent properties. Additionally, the fluorescence spectrum and quantum yield of GQDs are highly dependent on the surface functional groups on the carbon sheets. However, the distribution and cytotoxicity of GQDs functionalized with different chemical groups have not been specifically investigated. Herein, the cytotoxicity of three kinds of GQDs with different modified groups (NH2, COOH, and CO-N (CH3)2, respectively) in human A549 lung carcinoma cells and human neural glioma C6 cells was investigated using thiazoyl blue colorimetric (MTT) assay and trypan blue assay. The cellular apoptosis or necrosis was then evaluated by flow cytometry analysis. It was demonstrated that the three modified GQDs showed good biocompatibility even when the concentration reached 200 μg/mL. The Raman spectra of cells treated with GQDs with different functional groups also showed no distinct changes, affording molecular level evidence for the biocompatibility of the three kinds of GQDs. The cellular distribution of the three modified GQDs was observed using a fluorescence microscope. The data revealed that GQDs randomly dispersed in the cytoplasm but not diffused into nucleus. Therefore, GQDs with different functional groups have low cytotoxicity and excellent biocompatibility regardless of chemical modification, offering good prospects for bioimaging and other biomedical applications. PMID:24597852

  7. A novel joint sparse partial correlation method for estimating group functional networks.

    PubMed

    Liang, Xiaoyun; Connelly, Alan; Calamante, Fernando

    2016-03-01

    Advances in graph theory have provided a powerful tool to characterize brain networks. In particular, functional networks at group-level have great appeal to gain further insight into complex brain function, and to assess changes across disease conditions. These group networks, however, often have two main limitations. First, they are popularly estimated by directly averaging individual networks that are compromised by confounding variations. Secondly, functional networks have been estimated mainly through Pearson cross-correlation, without taking into account the influence of other regions. In this study, we propose a sparse group partial correlation method for robust estimation of functional networks based on a joint graphical models approach. To circumvent the issue of choosing the optimal regularization parameters, a stability selection method is employed to extract networks. The proposed method is, therefore, denoted as JGMSS. By applying JGMSS across simulated datasets, the resulting networks show consistently higher accuracy and sensitivity than those estimated using an alternative approach (the elastic-net regularization with stability selection, ENSS). The robustness of the JGMSS is evidenced by the independence of the estimated networks to choices of the initial set of regularization parameters. The performance of JGMSS in estimating group networks is further demonstrated with in vivo fMRI data (ASL and BOLD), which show that JGMSS can more robustly estimate brain hub regions at group-level and can better control intersubject variability than it is achieved using ENSS. PMID:26859311

  8. Testing Group Differences in Brain Functional Connectivity: Using Correlations or Partial Correlations?

    PubMed Central

    Kim, Junghi; Wozniak, Jeffrey R.; Mueller, Bryon A.

    2015-01-01

    Abstract Resting-state functional magnetic resonance imaging allows one to study brain functional connectivity, partly motivated by evidence that patients with complex disorders, such as Alzheimer's disease, may have altered functional brain connectivity patterns as compared with healthy subjects. A functional connectivity network describes statistical associations of the neural activities among distinct and distant brain regions. Recently, there is a major interest in group-level functional network analysis; however, there is a relative lack of studies on statistical inference, such as significance testing for group comparisons. In particular, it is still debatable which statistic should be used to measure pairwise associations as the connectivity weights. Many functional connectivity studies have used either (full or marginal) correlations or partial correlations for pairwise associations. This article investigates the performance of using either correlations or partial correlations for testing group differences in brain connectivity, and how sparsity levels and topological structures of the connectivity would influence statistical power to detect group differences. Our results suggest that, in general, testing group differences in networks deviates from estimating networks. For example, high regularization in both covariance matrices and precision matrices may lead to higher statistical power; in particular, optimally selected regularization (e.g., by cross-validation or even at the true sparsity level) on the precision matrices with small estimation errors may have low power. Most importantly, and perhaps surprisingly, using either correlations or partial correlations may give very different testing results, depending on which of the covariance matrices and the precision matrices are sparse. Specifically, if the precision matrices are sparse, presumably and arguably a reasonable assumption, then using correlations often yields much higher powered and more

  9. Effects of surface functional groups on the formation of nanoparticle-protein corona

    PubMed Central

    Podila, R.; Chen, R.; Ke, P. C.; Brown, J. M.; Rao, A. M.

    2012-01-01

    Herein, we examined the dependence of protein adsorption on the nanoparticle surface in the presence of functional groups. Our UV-visible spectrophotometry, transmission electron microscopy, infrared spectroscopy, and dynamic light scattering measurements evidently suggested that the functional groups play an important role in the formation of nanoparticle-protein corona. We found that uncoated and surfactant-free silver nanoparticles derived from a laser ablation process promoted a maximum protein (bovine serum albumin) coating due to increased changes in entropy. On the other hand, bovine serum albumin displayed a relatively lower affinity for electrostatically stabilized nanoparticles due to the constrained entropy changes. PMID:23341687

  10. The Effect of Functional Groups in Bio-Derived Fuel Candidates.

    PubMed

    Jenkins, Rhodri W; Moore, Cameron M; Semelsberger, Troy A; Chuck, Christopher J; Gordon, John C; Sutton, Andrew D

    2016-05-10

    Interest in developing renewable fuels is continuing to grow and biomass represents a viable source of renewable carbon with which to replace fossil-based components in transportation fuels. During our own work, we noticed that chemists think in terms of functional groups whereas fuel engineers think in terms of physical fuel properties. In this Concept article, we discuss the effect of carbon and oxygen functional groups on potential fuel properties. This serves as a way of informing our own thinking and provides us with a basis with which to design and synthesize molecules from biomass that could provide useful transportation fuels. PMID:27099975

  11. Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

    PubMed

    Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

    2015-01-13

    Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy. PMID:26574206

  12. Importance of Having Low-Density Functional Groups for Generating High-Performance Semiconducting Polymer Dots

    PubMed Central

    Zhang, Xuanjun; Yu, Jiangbo; Wu, Changfeng; Jin, Yuhui; Rong, Yu; Ye, Fangmao

    2012-01-01

    Semiconducting polymers with low-density side-chain carboxylic acid groups were synthesized to form stable, functionalized, and highly fluorescent polymer dots (Pdots). The influence of the molar fraction of hydrophilic side-chains on Pdot properties and performance was systematically investigated. Our results show that the density of side-chain carboxylic acid groups significantly affects Pdot stability, internal structure, fluorescence brightness, and nonspecific binding in cellular labeling. Fluorescence spectroscopy, single-particle imaging, and a dye-doping method were employed to investigate the fluorescence brightness and the internal structure of the Pdots. The results of these experiments indicate that semiconducting polymers with low density of side-chain functional groups can form stable, compact, and highly bright Pdots as compared to those with high density of hydrophilic side-chains. The functionalized polymer dots were conjugated to streptavidin (SA) by carbodiimide-catalyzed coupling and the Pdot-SA probes effectively and specifically labeled the cancer cell-surface marker Her2 in human breast cancer cells. The carboxylate-functionalized polymer could also be covalently modified with small functional molecules to generate Pdot probes for click chemistry-based bioorthogonal labeling. This study presents a promising approach for further developing functional Pdot probes for biological applications. PMID:22607220

  13. Effect of Duration of Disease on Ventilatory Function in an Ethnic Saudi Group of Diabetic Patients

    PubMed Central

    Meo, Sultan A.; Al Drees, Abdul Majeed; Ahmed, Jehangeer; Ahmed Shah, Sayed Fayaz; Al-Regaiey, Khalid; Husain, Ashraf; Al-Rubean, Khalid

    2007-01-01

    Background Diabetes mellitus is a leading cause of illness and death across the world and is responsible for a growing proportion of global health care expenditures. The present study was designed to observe the effect of diabetes mellitus on lung function in patients with diabetes belonging to a specific ethnic group, namely Saudis. Method In this study, a group of 47 apparently healthy volunteer male Saudi patients with diabetes was randomly selected. Their ages ranged from 20 to 70 years. The patients were matched with another group of 50 healthy male control subjects in terms of age, height, weight, ethnicity, and socioeconomic status. Both groups met exclusion criteria as per standard. Spirometry was performed with an electronic spirometer (Schiller AT-2 Plus, Switzerland), and results were compared by a Student's t test. Results Subjects with diabetes showed a significant reduction in forced vital capacity (FVC) and forced expiratory volume in the first second (FEV1) relative to their matched controls. However, there were no significant differences in the forced expiratory ratio (FEV1/FVC%) and the middle half of the FVC (FEF25–75%) between the groups. We observed a significantly negative correlation between duration of disease and pulmonary function, as measured by FEV1 (r = 0.258, p = 0.04), FVC (r = 0.282, p = 0.28), and the middle half of the FVC (FEF25–75%) (r = 0.321, p = 0.014). Conclusions Pulmonary function in a specific ethnic group of patients with diabetes was impaired as evidenced by a decrease in FVC and FEV1 compared to pulmonary function in matched controls. Stratification of results by years of disease revealed a significant correlation between duration of disease and a decline in pulmonary function. PMID:19885139

  14. Pattern classification and recognition of invertebrate functional groups using self-organizing neural networks.

    PubMed

    Zhang, WenJun

    2007-07-01

    Self-organizing neural networks can be used to mimic non-linear systems. The main objective of this study is to make pattern classification and recognition on sampling information using two self-organizing neural network models. Invertebrate functional groups sampled in the irrigated rice field were classified and recognized using one-dimensional self-organizing map and self-organizing competitive learning neural networks. Comparisons between neural network models, distance (similarity) measures, and number of neurons were conducted. The results showed that self-organizing map and self-organizing competitive learning neural network models were effective in pattern classification and recognition of sampling information. Overall the performance of one-dimensional self-organizing map neural network was better than self-organizing competitive learning neural network. The number of neurons could determine the number of classes in the classification. Different neural network models with various distance (similarity) measures yielded similar classifications. Some differences, dependent upon the specific network structure, would be found. The pattern of an unrecognized functional group was recognized with the self-organizing neural network. A relative consistent classification indicated that the following invertebrate functional groups, terrestrial blood sucker; terrestrial flyer; tourist (nonpredatory species with no known functional role other than as prey in ecosystem); gall former; collector (gather, deposit feeder); predator and parasitoid; leaf miner; idiobiont (acarine ectoparasitoid), were classified into the same group, and the following invertebrate functional groups, external plant feeder; terrestrial crawler, walker, jumper or hunter; neustonic (water surface) swimmer (semi-aquatic), were classified into another group. It was concluded that reliable conclusions could be drawn from comparisons of different neural network models that use different distance

  15. Momentum subtraction scheme renormalization group functions in the maximal Abelian gauge

    NASA Astrophysics Data System (ADS)

    Bell, J. M.; Gracey, J. A.

    2013-10-01

    The one-loop 3-point vertex functions of QCD in the maximal Abelian gauge are evaluated at the fully symmetric point at one loop. As a consequence the theory is renormalized in the various momentum subtraction schemes, which are defined by the trivalent vertices, as well as in the MS¯ scheme. From these the two-loop renormalization group functions in the momentum schemes are derived using the one-loop conversion functions. In parallel we repeat the analysis for the Curci-Ferrari gauge, which corresponds to the maximal Abelian gauge in a specific limit. The relation between the Λ parameters in different schemes is also provided.

  16. Organic functional group transformations in water at elevated temperature and pressure: Reversibility, reactivity, and mechanisms

    NASA Astrophysics Data System (ADS)

    Shipp, Jessie; Gould, Ian R.; Herckes, Pierre; Shock, Everett L.; Williams, Lynda B.; Hartnett, Hilairy E.

    2013-03-01

    Many transformation reactions involving hydrocarbons occur in the presence of H2O in hydrothermal systems and deep sedimentary systems. We investigate these reactions using laboratory-based organic chemistry experiments at high temperature and pressure (300 °C and 100 MPa). Organic functional group transformation reactions using model organic compounds based on cyclohexane with one or two methyl groups provided regio- and stereochemical markers that yield information about reversibility and reaction mechanisms. We found rapidly reversible interconversion between alkanes, alkenes, dienes, alcohols, ketones, and enones. The alkane-to-ketone reactions were not only completely reversible, but also exhibited such extensive reversibility that any of the functional groups along the reaction path (alcohol, ketone, and even the diene) could be used as the reactant and form all the other groups as products. There was also a propensity for these ring-based structures to dehydrogenate; presumably from the alkene, through a diene, to an aromatic ring. The product suites provide strong evidence that water behaved as a reactant and the various functional groups showed differing degrees of reactivity. Mechanistically-revealing products indicated reaction mechanisms that involve carbon-centered cation intermediates. This work therefore demonstrates that a wide range of organic compound types can be generated by abiotic reactions at hydrothermal conditions.

  17. Increased acetyl group availability enhances contractile function of canine skeletal muscle during ischemia.

    PubMed

    Timmons, J A; Poucher, S M; Constantin-Teodosiu, D; Worrall, V; Macdonald, I A; Greenhaff, P L

    1996-02-01

    Skeletal muscle contractile function is impaired during acute ischemia such as that experienced by peripheral vascular disease patients. We therefore, examined the effects of dichloroacetate, which can alter resting metabolism, on canine gracilis muscle contractile function during constant flow ischemia. Pretreatment with dichloroacetate increased resting pyruvate dehydrogenase complex activity and resting acetylcarnitine concentration by approximately 4- and approximately 10-fold, respectively. After 20-min contraction the control group had demonstrated an approximately 40% reduction in isomeric tension whereas the dichloroacetate group had fatigued by approximately 25% (P < 0.05). Dichloroacetate resulted in less lactate accumulation (10.3 +/- 3.0 vs 58.9 +/- 10.5 mmol.kg-1 dry muscle [dm], P < 0.05) and phosphocreatine hydrolysis (15.6 +/- 6.3 vs 33.8 +/- 9.0 mmol.kg-1 dm, P < 0.05) during contraction. Acetylcarnitine concentration fell during contraction by 5.4 +/- 1.8 mmol.kg-1 dm in the dichloroacetate group but increased by 10.0 +/- 1.9 mmol.kg-1 dm in the control group. In conclusion, dichloroacetate enhanced contractile function during ischemia, independently of blood flow, such that it appears oxidative ATP regeneration is limited by pyruvate dehydrogenase complex activity and acetyl group availability. PMID:8609248

  18. Evaluation of functional groups on amino acids in cyclic tetrapeptides in histone deacetylase inhibition.

    PubMed

    Islam, Md Shahidul; Bhuiyan, Mohammed P I; Islam, Md Nurul; Nsiama, Tienabe Kipassa; Oishi, Naoto; Kato, Tamaki; Nishino, Norikazu; Ito, Akihiro; Yoshida, Minoru

    2012-06-01

    The naturally occurring cyclic tetrapeptide, chlamydocin, originally isolated from fungus Diheterospora chlamydosphoria, consists of α-aminoisobutyric acid, L-phenylalanine, D-proline and an unusual amino acid (S)-2-amino-8-((S)-oxiran-2-yl)-8-oxooctanoic acid (Aoe) and inhibits the histone deacetylases (HDACs), a class of regulatory enzymes. The epoxyketone moiety of Aoe is the key functional group for inhibition. The cyclic tetrapeptide scaffold is supposed to play important role for effective binding to the surface of enzymes. In place of the epoxyketone group, hydroxamic acid and sulfhydryl group have been applied to design inhibitor ligands to zinc atom in catalytic site of HDACs. In the research for more potent HDAC inhibitors, we replaced the epoxyketone moiety of Aoe with different functional groups and synthesized a series of chlamydocin analogs as HDAC inhibitors. Among the functional groups, methoxymethylketone moiety showed as potent inhibition as the hydroxamic acid. On the contrary, we confirmed that borate, trifruoromethylketone, and 2-aminoanilide are almost inactive in HDAC inhibition. PMID:21638021

  19. 14 CFR 10 - Functional Classification-Operating Expenses of Group I Air Carriers

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 4 2012-01-01 2012-01-01 false Functional Classification-Operating Expenses of Group I Air Carriers Section 10 Section Section 10 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS) ECONOMIC REGULATIONS UNIFORM SYSTEM OF ACCOUNTS AND REPORTS FOR LARGE CERTIFICATED AIR...

  20. Group Social Skills Instruction for Adolescents with High-Functioning Autism Spectrum Disorders

    ERIC Educational Resources Information Center

    White, Susan W.; Koenig, Kathleen; Scahill, Lawrence

    2010-01-01

    Given the increased recognition of autism spectrum disorders (ASD) and the chronic and pervasive nature of associated deficits, there is a pressing need for effective treatments. The feasibility and preliminary efficacy of a structured, group social skills training program for high-functioning youth with ASD was examined in this study. Fifteen…

  1. A FUNCTIONAL GROUP CHARACTERIZATION OF ORGANIC PM 2.5 EXPOSURE: RESULTS FROM THE RIOPA STUDY

    EPA Science Inventory

    The functional group (FG) composition of urban residential outdoor, indoor, and personal fine particle (PM2.5) samples is presented and used to provide insights relevant to organic PM2.5 exposure. PM2.5 samples (48 h) were collected during the Rel...

  2. Detecting Native Language Group Differences at the Subskills Level of Reading: A Differential Skill Functioning Approach

    ERIC Educational Resources Information Center

    Li, Hongli; Suen, Hoi K.

    2013-01-01

    Differential skill functioning (DSF) exists when examinees from different groups have different probabilities of successful performance in a certain subskill underlying the measured construct, given that they have the same ability on the overall construct. Using a DSF approach, this study examined the differences between two native language…

  3. Youth in group home care: youth characteristics and predictors of later functioning.

    PubMed

    Chow, Wai-Ying; Mettrick, Jennifer E; Stephan, Sharon H; Von Waldner, Christina A

    2014-10-01

    This paper presents the findings of an exploratory research study of foster care youth residing in group homes in a mid-Atlantic state in the USA. The aims of the present study were to (1) describe youth characteristics, (2) explore whether baseline functioning differed by gender or ethnicity, (3) explore predictors of cross-time differences in psychosocial functioning, and (4) explore predictors of later functioning, specifically age, gender, and length of stay. Psychosocial functioning at two time points (i.e., T1 = admission into group home; T2 = current or discharge) in 180 charts from 29 randomly selected group homes were reviewed. Youth were on average 14.86 years of age, predominantly male (71%; n = 128), and predominantly African American (79%). Findings suggest that group home placement may benefit some youth but not others, particularly girls and younger children with lower initial level of need. Findings underscore the potential complexity of intervention impact in the context of unique youth, family, and environment factors. PMID:22529035

  4. 14 CFR Section 10 - Functional Classification-Operating Expenses of Group I Air Carriers

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 4 2011-01-01 2011-01-01 false Functional Classification-Operating Expenses of Group I Air Carriers Section 10 Section 10 Aeronautics and Space OFFICE OF THE SECRETARY, DEPARTMENT OF TRANSPORTATION (AVIATION PROCEEDINGS) ECONOMIC REGULATIONS UNIFORM SYSTEM OF ACCOUNTS AND REPORTS FOR LARGE CERTIFICATED AIR CARRIERS...

  5. Simple plant traits explain functional group diversity decline in novel grassland communities of Texas

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Recent work on novel ecosystems suggests that exotic species contribute to functional group diversity decline as exotic systems replace native ones. We experimentally compared 18 exotic and 18 native prairie species paired for phylogeny, growth form, and mode of photosynthesis grown both in monocul...

  6. Urinary Cortisol Circadian Rhythm in a Group of High-Functioning Children with Autism.

    ERIC Educational Resources Information Center

    Richdale, Amanda L.; Prior, Margot R.

    1992-01-01

    This study found no evidence for abnormal temporal placement of the basal urinary cortisol circadian rhythm in a group of 18 high-functioning children (ages 4-14) with autism. There was a tendency toward cortisol hypersecretion during the day, predominantly in autistic children who were integrated into the normal school system. (Author/JDD)

  7. Group-Specific Effects of Matching Subtest Contamination on the Identification of Differential Item Functioning

    ERIC Educational Resources Information Center

    Keiffer, Elizabeth Ann

    2011-01-01

    A differential item functioning (DIF) simulation study was conducted to explore the type and level of impact that contamination had on type I error and power rates in DIF analyses when the suspect item favored the same or opposite group as the DIF items in the matching subtest. Type I error and power rates were displayed separately for the…

  8. Neuropsychological Functioning in Specific Learning Disorders--Reading, Writing and Mixed Groups

    ERIC Educational Resources Information Center

    Kohli, Adarsh; Kaur, Manreet; Mohanty, Manju; Malhotra, Savita

    2006-01-01

    Aim: The study compared the pattern of deficits, intelligence and neuropsychological functioning in subcategories of learning disorders. Methods: Forty-six children (16 with reading disorders, 11 with writing disorders and 19 with both reading and writing disorders--mixed group) in the age range of 7-14 years were assessed using the NIMHANS Index…

  9. Class-Wide Function-Related Intervention Teams: Effects of Group Contingency Programs in Urban Classrooms

    ERIC Educational Resources Information Center

    Kamps, Debra; Wills, Howard P.; Heitzman-Powell, Linda; Laylin, Jeff; Szoke, Carolyn; Petrillo, Tai; Culey, Amy

    2011-01-01

    The purpose of the study was to determine the effectiveness of the Class-Wide Function-related Intervention Teams (CW-FIT) program, a group contingency intervention for whole classes, and for students with disruptive behaviors who are at risk for emotional/behavioral disorders (EBD). The CW-FIT program includes four elements designed from…

  10. Differential Tendencies To Guess as a Function of Gender and Lingual-Cultural Reference Group.

    ERIC Educational Resources Information Center

    Gafni, Naomi; Estela, Melamed

    The objective of this study was to investigate differential tendencies to avoid guessing as a function of three variables: (1) lingual-cultural-group; (2) gender; and (3) examination year. The Psychometric Entrance Test (PET) for universities in Israel was used, which is administered in Hebrew, Arabic, English, French, Spanish, and Russian. The…

  11. An Epistemological Inquiry into Organic Chemistry Education: Exploration of Undergraduate Students' Conceptual Understanding of Functional Groups

    ERIC Educational Resources Information Center

    Akkuzu, Nalan; Uyulgan, Melis Arzu

    2016-01-01

    This study sought to determine the levels of conceptual understanding of undergraduate students regarding organic compounds within different functional groups. A total of 60 students who were enrolled in the Department of Secondary Science and Mathematics Education of a Faculty of Education at a state university in Turkey and who had followed an…

  12. IMPORTANCE OF ACTIVATED CARBON'S OXYGEN SURFACE FUNCTIONAL GROUPS ON ELEMENTAL MERCURY ADSORPTION

    EPA Science Inventory

    The effect of varying physical and chemical properties of activated carbons on adsorption of elemental mercury [Hg(0)] was studied by treating two activated carbons to modify their surface functional groups and pore structures. Heat treatment (1200 K) in nitrogen (N2), air oxidat...

  13. Social Resources and Change in Functional Health: Comparing Three Age Groups

    ERIC Educational Resources Information Center

    Randall, G. Kevin; Martin, Peter; Bishop, Alex J.; Johnson, Mary Ann; Poon, Leonard W.

    2012-01-01

    This study examined the mediating and moderating role of social resources on the association between age and change in functional health for three age groups of older adults. Data were provided by those in their 60s, 80s, and 100s who participated in the first two phases of the Georgia Centenarian study. Analyses confirmed the study's hypothesis…

  14. In situ and ex situ spectroscopic monitoring of biochar's surface functional groups

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A number of studies described the higher heating temperature (HHT) as the primary pyrolysis parameter dictating the biochar property: surface functional group and fixed carbon contents, O/C, H/C ratios, and Brunauer-Emmett-Teller (BET) surface area. In order to produce desirable biochar properties ...

  15. Detection of Differential Item Functioning for More than Two Groups: A Monte Carlo Comparison of Methods

    ERIC Educational Resources Information Center

    Finch, W. Holmes

    2016-01-01

    Differential item functioning (DIF) assessment is a crucial component in test construction, serving as the primary way in which instrument developers ensure that measures perform in the same way for multiple groups within the population. When such is not the case, scores may not accurately reflect the trait of interest for all individuals in the…

  16. Chemkarta: A Card Game for Teaching Functional Groups in Undergraduate Organic Chemistry

    ERIC Educational Resources Information Center

    Knudtson, Christopher A.

    2015-01-01

    Students in undergraduate organic chemistry courses are frequently overwhelmed by the volume and complexity of information they are expected to learn. To aid in students' learning of organic functional groups, a novel card game "ChemKarta" is reported that can serve as a useful alternative to flashcards. This pedagogy is a simple…

  17. Human promoter genomic composition demonstrates non-random groupings that reflect general cellular function

    PubMed Central

    McNutt, Markey C; Tongbai, Ron; Cui, Wenwu; Collins, Irene; Freebern, Wendy J; Montano, Idalia; Haggerty, Cynthia M; Chandramouli, GVR; Gardner, Kevin

    2005-01-01

    Background The purpose of this study is to determine whether or not there exists nonrandom grouping of cis-regulatory elements within gene promoters that can be perceived independent of gene expression data and whether or not there is any correlation between this grouping and the biological function of the gene. Results Using ProSpector, a web-based promoter search and annotation tool, we have applied an unbiased approach to analyze the transcription factor binding site frequencies of 1400 base pair genomic segments positioned at 1200 base pairs upstream and 200 base pairs downstream of the transcriptional start site of 7298 commonly studied human genes. Partitional clustering of the transcription factor binding site composition within these promoter segments reveals a small number of gene groups that are selectively enriched for gene ontology terms consistent with distinct aspects of cellular function. Significance ranking of the class-determining transcription factor binding sites within these clusters show substantial overlap between the gene ontology terms of the transcriptions factors associated with the binding sites and the gene ontology terms of the regulated genes within each group. Conclusion Thus, gene sorting by promoter composition alone produces partitions in which the "regulated" and the "regulators" cosegregate into similar functional classes. These findings demonstrate that the transcription factor binding site composition is non-randomly distributed between gene promoters in a manner that reflects and partially defines general gene class function. PMID:16232321

  18. 43 CFR 1784.6 - Membership and functions of resource advisory councils and sub-groups.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... 43 Public Lands: Interior 2 2012-10-01 2012-10-01 false Membership and functions of resource advisory councils and sub-groups. 1784.6 Section 1784.6 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR GENERAL MANAGEMENT...

  19. 43 CFR 1784.6 - Membership and functions of resource advisory councils and sub-groups.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 43 Public Lands: Interior 2 2014-10-01 2014-10-01 false Membership and functions of resource advisory councils and sub-groups. 1784.6 Section 1784.6 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR GENERAL MANAGEMENT (1000) COOPERATIVE RELATIONS Advisory Committees...

  20. Functional group analysis in coal by sup 31 P NMR spectroscopy

    SciTech Connect

    Verkade, J.G.

    1989-05-01

    The purpose of this research is to determine the labile-hydrogen functional group composition of coal and coal-derived materials by the nmr spectroscopy of their derivatives made with reagents containing the nmr-active nuclei {sup 31}P, {sup 119}Sn, or {sup 205}Tl. 7 refs.

  1. Functional group analysis in coal and on coal surfaces by NMR spectroscopy

    SciTech Connect

    Verkade, J.G.

    1990-01-01

    An accurate knowledge of the oxygen-bearing labile hydrogen functional groups (e.g., carboxylic acids, phenols and alcohols) in coal is required for today's increasingly sophisticated coal cleaning and beneficiation processes. Phospholanes (compounds having the general structure -POCH{sub 2}CH{sub 2}O (1)) are being investigated as reagents for the tagging of liable hydrogen functional groups in coal materials with the NMR-active {sup 31}P nucleus. Of twelve such reagents investigated so far, 2 (2-chloro-1,3-dioxaphospholane, ClPOCH{sub 2}CH{sub 2}O) and 8 (2-chloro-1,3-dithiaphospholane, ClPSCH{sub 2}CH{sub 2}S) have been found to be useful in identifying and quantitating, by {sup 31}P NMR spectroscopy, labile hydrogen functional groups in an Illinois No. 6 coal condensate. Reagent 2 has also been used to quantitate moisture in pyridine extracts of Argonne Premium Coal Samples. Preliminary {sup 119}Sn NMR spectroscopic results on model compounds with the new reagent CF{sub 3}C(O)NHSnMe{sub 3} (N-trimethylstannyltrifluoroacetamide, 14) suggest that labile hydrogen functional groups in coal materials may be more precisely identified with 14 than with phospholanes. 14 refs., 2 figs., 2 tabs.

  2. Retention of heavy metals by carboxyl functional groups of biochars in small arms range soil

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Long-term effectiveness of biochar for heavy metal stabilization depends upon biochar’s sorptive property and recalcitrance in soil. To understand the role of carboxyl functional groups on heavy metal stabilization, cottonseed hull biochar and flax shive steam activated biochar having low O/C ratio...

  3. Review of Social Skills Training Groups for Youth with Asperger Syndrome and High Functioning Autism

    ERIC Educational Resources Information Center

    Cappadocia, M. Catherine; Weiss, Jonathan A.

    2011-01-01

    Although social skills deficits represent core symptoms of Asperger Syndrome and High Functioning Autism, there is limited research investigating the empirical validity of social skills interventions currently being used with these populations. This literature review compares three types of social skills training groups: traditional, cognitive…

  4. Attraction to a Group as a Function of Attitude Similarity and Geographic Distance.

    ERIC Educational Resources Information Center

    Davis, John M.

    1984-01-01

    Investigated attraction toward a group as a function of attitude similarity and perceived geographic distance in students (N=60). Results showed that effects of attitude similarity were strongly significant and that distance had no signficant effect on attraction and limited effect on evaluations. (LLL)

  5. Structural and functional evolution of the P2Y12-like receptor group

    PubMed Central

    Hermsdorf, Thomas; Engemaier, Eva; Engel, Kathrin; Liebscher, Ines; Thor, Doreen; Zierau, Klaas; Römpler, Holger; Schulz, Angela

    2007-01-01

    Metabotropic pyrimidine and purine nucleotide receptors (P2Y receptors) belong to the superfamily of G protein-coupled receptors (GPCR). They are distinguishable from adenosine receptors (P1) as they bind adenine and/or uracil nucleotide triphosphates or diphosphates depending on the subtype. Over the past decade, P2Y receptors have been cloned from a variety of tissues and species, and as many as eight functional subtypes have been characterized. Most recently, several members of the P2Y12-like receptor group, which includes the clopidogrel-sensitive ADP receptor P2Y12, have been deorphanized. The P2Y12-like receptor group comprises several structurally related GPCR which, however, display heterogeneous agonist specificity including nucleotides, their derivatives, and lipids. Besides the established function of P2Y12 in platelet activation, expression in macrophages, neuronal and glial cells as well as recent results from functional studies implicate that several members of this group may have specific functions in neurotransmission, inflammation, chemotaxis, and response to tissue injury. This review focuses specifically on the structure-function relation and shortly summarizes some aspects of the physiological relevance of P2Y12-like receptor members. PMID:18404440

  6. Health and role functioning: the use of focus groups in the development of an item bank

    PubMed Central

    Bjorner, Jakob B.

    2013-01-01

    Background Role functioning is an important part of health-related quality of life. However, assessment of role functioning is complicated by the wide definition of roles and by fluctuations in role participation across the life-span. The aim of this study is to explore variations in role functioning across the lifespan using qualitative approaches, to inform the development of a role functioning item bank and to pilot test sample items from the bank. Methods Eight focus groups were conducted with a convenience sample of 38 English-speaking adults recruited in Rhode Island. Participants were stratified by gender and four age groups. Focus groups were taped, transcribed, and analyzed for thematic content. Results Participants of all ages identified family roles as the most important. There was age variation in the importance of social life roles, with younger and older adults rating them as more important. Occupational roles were identified as important by younger and middle-aged participants. The potential of health problems to affect role participation was recognized. Participants found the sample items easy to understand, response options identical in meaning and preferred five response choices. Conclusions Participants identified key aspects of role functioning and provided insights on their perception of the impact of health on their role participation. These results will inform item bank generation. PMID:20047086

  7. A meta-analysis of functional group responses to forest recovery outside of the tropics.

    PubMed

    Spake, Rebecca; Ezard, Thomas H G; Martin, Philip A; Newton, Adrian C; Doncaster, C Patrick

    2015-12-01

    Both active and passive forest restoration schemes are used in degraded landscapes across the world to enhance biodiversity and ecosystem service provision. Restoration is increasingly also being implemented in biodiversity offset schemes as compensation for loss of natural habitat to anthropogenic development. This has raised concerns about the value of replacing old-growth forest with plantations, motivating research on biodiversity recovery as forest stands age. Functional diversity is now advocated as a key metric for restoration success, yet it has received little analytical attention to date. We conducted a meta-analysis of 90 studies that measured differences in species richness for functional groups of fungi, lichens, and beetles between old-growth control and planted or secondary treatment forests in temperate, boreal, and Mediterranean regions. We identified functional-group-specific relationships in the response of species richness to stand age after forest disturbance. Ectomycorrhizal fungi averaged 90 years for recovery to old-growth values (between 45 years and unrecoverable at 95% prediction limits), and epiphytic lichens took 180 years to reach 90% of old-growth values (between 140 years and never for recovery to old-growth values at 95% prediction limits). Non-saproxylic beetle richness, in contrast, decreased as stand age of broadleaved forests increased. The slow recovery by some functional groups essential to ecosystem functioning makes old-growth forest an effectively irreplaceable biodiversity resource that should be exempt from biodiversity offsetting initiatives. PMID:26040756

  8. Effect of Habitat Size, Quality, and Isolation on Functional Groups of Beetles in Hollow Oaks

    PubMed Central

    Pilskog, Hanne Eik; Birkemoe, Tone; Framstad, Erik; Sverdrup-Thygeson, Anne

    2016-01-01

    One of the largest threats to biodiversity is land use change and habitat loss. Hollow oaks (Quercus spp. L.) are well-defined patches that are hotspots for biodiversity and red-listed species, but they are often rare and fragmented in the landscape. We investigated the effect of patch size, habitat quality, and isolation on functional groups and red-listed saproxylic beetles in hollow oaks (n = 40) in Norway. The groups were defined by host tree association, trophic grouping, and red-listed status. Habitat quality, represented by tree form was most important in explaining species richness for most groups. Patch size, represented by circumference and amount of dead branches, was most important in explaining abundance. Isolation, that is single oaks compared with oaks in groups, had a negative effect on the abundance of beetles feeding both on wood and fungi (xylomycethopagous), as well as on species associated with broadleaved trees (oak semi-specialists), but did not affect species richness. This indicates that at this scale and in this landscape, isolated oaks are as species rich and valuable for conservation as other oaks, although some functional groups may be more vulnerable to isolation than others. The red-listed species only responded to patch size, indicating that oaks with large circumference and many dead branches are especially important for red-listed species and for conservation. PMID:26945089

  9. Effect of Habitat Size, Quality, and Isolation on Functional Groups of Beetles in Hollow Oaks.

    PubMed

    Pilskog, Hanne Eik; Birkemoe, Tone; Framstad, Erik; Sverdrup-Thygeson, Anne

    2016-01-01

    One of the largest threats to biodiversity is land use change and habitat loss. Hollow oaks (Quercus spp. L.) are well-defined patches that are hotspots for biodiversity and red-listed species, but they are often rare and fragmented in the landscape. We investigated the effect of patch size, habitat quality, and isolation on functional groups and red-listed saproxylic beetles in hollow oaks (n = 40) in Norway. The groups were defined by host tree association, trophic grouping, and red-listed status. Habitat quality, represented by tree form was most important in explaining species richness for most groups. Patch size, represented by circumference and amount of dead branches, was most important in explaining abundance. Isolation, that is single oaks compared with oaks in groups, had a negative effect on the abundance of beetles feeding both on wood and fungi (xylomycethopagous), as well as on species associated with broadleaved trees (oak semi-specialists), but did not affect species richness. This indicates that at this scale and in this landscape, isolated oaks are as species rich and valuable for conservation as other oaks, although some functional groups may be more vulnerable to isolation than others. The red-listed species only responded to patch size, indicating that oaks with large circumference and many dead branches are especially important for red-listed species and for conservation. PMID:26945089

  10. Development of Acid Functional Groups and Lactones During the Thermal Degradation of Wood and Wood Components

    USGS Publications Warehouse

    Rutherford, David W.; Wershaw, Robert L.; Reeves, James B., III

    2008-01-01

    Black carbon (pyrogenic materials including chars) in soils has been recognized as a substantial portion of soil organic matter, and has been shown to play a vital role in nutrient cycling; however, little is known concerning the properties of this material. Previous studies have largely been concerned with the creation of high-surface-area materials for use as sorbents. These materials have been manufactured at high temperature and have often been activated. Chars occurring in the environment can be formed over a wide range of temperature. Because it is extremely difficult to isolate black carbon once it has been incorporated in soils, chars produced in the laboratory under controlled conditions can be used to investigate the range of properties possible for natural chars. This report shows that charring conditions (temperature and time) have substantial impact on the acid functional group and lactone content of chars. Low temperatures (250?C) and long charring times (greater than 72 hours) produce chars with the highest acid functional group and lactone content. The charring of cellulose appears to be responsible for the creation of the acid functional group and lactones. The significance of this study is that low-temperature chars can have acid functional group contents comparable to humic materials (as high as 8.8 milliequivalents per gram). Acid functional group and lactone content decreases as charring temperature increases. The variation in formation conditions expected under natural fire conditions will result in a wide range of sorption properties for natural chars which are an important component of soil organic matter. By controlling the temperature and duration of charring, it is possible to tailor the sorption properties of chars, which may be used as soil amendments.

  11. Easy route to functionalize iron oxide nanoparticles via long-term stable thiol groups.

    PubMed

    Maurizi, L; Bisht, H; Bouyer, F; Millot, N

    2009-08-18

    The functionalization of superparamagnetic iron oxide nanoparticles (SPIOs) by meso-2,3-dimercaptosuccinic acid (DMSA) was investigated. Under ambient conditions, the thiol groups from DMSA are not stable and do not allow a direct functionalization without storage in stringent conditions or a chemical regeneration of free thiols. In this study, we have developed a protocol based on poly(ethylene glycol) (PEG) grafting of SPIO prior to DMSA anchoring. We have observed that PEG helps to increase the stability of thiol groups under ambient conditions. The thiol functionalized SPIOs were stable under physiological pH and ionic strength as determined by Ellman's essay and allowed us to graft a thiol reactive fluorescent dye: tetramethylrhodamine-5-maleimide (TMRM). PMID:19572525

  12. Quantification of protein group coherence and pathway assignment using functional association

    PubMed Central

    2011-01-01

    Background Genomics and proteomics experiments produce a large amount of data that are awaiting functional elucidation. An important step in analyzing such data is to identify functional units, which consist of proteins that play coherent roles to carry out the function. Importantly, functional coherence is not identical with functional similarity. For example, proteins in the same pathway may not share the same Gene Ontology (GO) terms, but they work in a coordinated fashion so that the aimed function can be performed. Thus, simply applying existing functional similarity measures might not be the best solution to identify functional units in omics data. Results We have designed two scores for quantifying the functional coherence by considering association of GO terms observed in two biological contexts, co-occurrences in protein annotations and co-mentions in literature in the PubMed database. The counted co-occurrences of GO terms were normalized in a similar fashion as the statistical amino acid contact potential is computed in the protein structure prediction field. We demonstrate that the developed scores can identify functionally coherent protein sets, i.e. proteins in the same pathways, co-localized proteins, and protein complexes, with statistically significant score values showing a better accuracy than existing functional similarity scores. The scores are also capable of detecting protein pairs that interact with each other. It is further shown that the functional coherence scores can accurately assign proteins to their respective pathways. Conclusion We have developed two scores which quantify the functional coherence of sets of proteins. The scores reflect the actual associations of GO terms observed either in protein annotations or in literature. It has been shown that they have the ability to accurately distinguish biologically relevant groups of proteins from random ones as well as a good discriminative power for detecting interacting pairs of

  13. Kelvin-probe force microscopy of the pH-dependent charge of functional groups

    NASA Astrophysics Data System (ADS)

    Stone, Alexander D. D.; Mesquida, Patrick

    2016-06-01

    Kelvin-probe Force Microscopy (KFM) is an established method to map surface potentials or surface charges at high, spatial resolution. However, KFM does not work in water, which restricts its applicability considerably, especially when considering common, functional chemical groups in biophysics such as amine or carboxy groups, whose charge depends on pH. Here, we demonstrate that the KFM signal of such groups taken in air after exposure to water correlates qualitatively with their expected charge in water for a wide range of pH values. The correlation was tested with microcontact-printed thiols exposing amine and carboxy groups. Furthermore, it was shown that collagen fibrils, as an example of a biological material, exhibit a particular, pH-sensitive surface charge pattern, which could be caused by the particular arrangement of ionizable residues on the collagen fibril surface.

  14. Tumor-suppressor effects of chemical functional groups in an in vitro co-culture system

    NASA Astrophysics Data System (ADS)

    Xu, Su-Ju; Cui, Fu-Zhai; Kong, Xiang-Dong

    2014-06-01

    Liver normal cells and cancer cells co-cultured on surfaces modified by different chemical functional groups, including mercapto (-SH), hydroxyl (-OH) and methyl (-CH3) groups. The results showed that different cells exhibited changes in response to different surfaces. Normal cells on -SH surface exhibited the smallest contact area with mostly rounded morphology, which led to the death of cancer cells, while cancer cells could not grow on -CH3 groups, which also died. In the co-culture system, the -CH3 group exhibited its unique effect that could trigger the death of cancer cells and had no effects on normal cells. Our findings provide useful information on strategies for the design of efficient and safe regenerative medicine materials.

  15. Hydrogen-bond acidic functionalized carbon nanotubes (CNTs) with covalently-bound hexafluoroisopropanol groups

    SciTech Connect

    Fifield, Leonard S.; Grate, Jay W.

    2010-06-01

    Fluorinated hydrogen-bond acidic groups are directly attached to the backbone of single walled carbon nanotubes (SWCNTs) without the introduction of intermediate electron donating surface groups. Hexafluoroalcohol functional groups are exceptionally strong hydrogen bond acids, and are added to the nanotube surface using the aryl diazonium approach to create hydrogen-bond acidic carbon nanotube (CNT) surfaces. These groups can promote strong hydrogen-bonding interactions with matrix materials in composites or with molecular species to be concentrated and sensed. In the latter case, this newly developed material is expected to find useful application in chemical sensors and in CNT-based preconcentrator devices for the detection of pesticides, chemical warfare agents and explosives.

  16. Effects of trehalose polycation end-group functionalization on plasmid DNA uptake and transfection.

    PubMed

    Anderson, Kevin; Sizovs, Antons; Cortez, Mallory; Waldron, Chris; Haddleton, D M; Reineke, Theresa M

    2012-08-13

    In this study, we have synthesized six analogs of a trehalose-pentaethylenehexamine glycopolymer (Tr4) that contain (1A) adamantane, (1B) carboxy, (1C) alkynyl-oligoethyleneamine, (1D) azido trehalose, (1E) octyl, or (1F) oligoethyleneamine end groups and evaluated the effects of polymer end group chemistry on the ability of these systems to bind, compact, and deliver pDNA to cultured HeLa cells. The polymers were synthesized in one-pot azide-alkyne cycloaddition reactions with an adaptation of the Carothers equation for step-growth polymerization to produce a series of polymers with similar degrees of polymerization. An excess of end-capping monomer was added at the end of the polymerizations to maximize functionalization efficiency, which was evaluated with GPC, NMR, and MALDI-TOF. The polymers were all found to bind and compact pDNA at similarly low N/P ratios and form polyplexes with plasmid DNA. The effects of the different end group structures were most evident in the polyplex internalization and transfection assays in the presence of serum as determined by flow cytometry and luciferase gene expression, respectively. The Tr4 polymers end-capped with carboxyl groups (1B) (N/P = 7), octyne (1E) (N/P = 7), and oligoethyleneamine (1F) (N/P = 7), were taken into cells as polyplex and exhibited the highest levels of fluorescence, resulting from labeled plasmid. Similarly, the polymers end-functionalized with carboxyl groups (1E at N/P = 7), octyl groups (1E at N/P = 15), and in particular oligoethyleneamine groups (1F at N/P = 15) yielded dramatically higher reporter gene expression in the presence of serum. This study yields insight into how very subtle structural changes in polymer chemistry, such as end groups can yield very significant differences in the biological delivery efficiency and transgene expression of polymers used for pDNA delivery. PMID:22616977

  17. Matrix Intensification Alters Avian Functional Group Composition in Adjacent Rainforest Fragments

    PubMed Central

    Deikumah, Justus P.; McAlpine, Clive A.; Maron, Martine

    2013-01-01

    Conversion of farmland land-use matrices to surface mining is an increasing threat to the habitat quality of forest remnants and their constituent biota, with consequences for ecosystem functionality. We evaluated the effects of matrix type on bird community composition and the abundance and evenness within avian functional groups in south-west Ghana. We hypothesized that surface mining near remnants may result in a shift in functional composition of avifaunal communities, potentially disrupting ecological processes within tropical forest ecosystems. Matrix intensification and proximity to the remnant edge strongly influenced the abundance of members of several functional guilds. Obligate frugivores, strict terrestrial insectivores, lower and upper strata birds, and insect gleaners were most negatively affected by adjacent mining matrices, suggesting certain ecosystem processes such as seed dispersal may be disrupted by landscape change in this region. Evenness of these functional guilds was also lower in remnants adjacent to surface mining, regardless of the distance from remnant edge, with the exception of strict terrestrial insectivores. These shifts suggest matrix intensification can influence avian functional group composition and related ecosystem-level processes in adjacent forest remnants. The management of matrix habitat quality near and within mine concessions is important for improving efforts to preserveavian biodiversity in landscapes undergoing intensification such as through increased surface mining. PMID:24058634

  18. Refinements to the structure of graphite oxide: absolute quantification of functional groups via selective labelling

    NASA Astrophysics Data System (ADS)

    Eng, Alex Yong Sheng; Chua, Chun Kiang; Pumera, Martin

    2015-11-01

    Chemical modification and functionalization of inherent functional groups within graphite oxide (GO) are essential aspects of graphene-based nano-materials used in wide-ranging applications. Despite extensive research, there remains some discrepancy in its structure, with current knowledge limited primarily to spectroscopic data from XPS, NMR and vibrational spectroscopies. We report herein an innovative electrochemistry-based approach. Four electroactive labels are chosen to selectively functionalize groups in GO, and quantification of each group is achieved by voltammetric analysis. This allows for the first time quantification of absolute amounts of each group, with a further advantage of distinguishing various carbonyl species: namely ortho- and para-quinones from aliphatic ketones. Intrinsic variations in the compositions of permanganate versus chlorate-oxidized GOs were thus observed. Principal differences include permanganate-GO exhibiting substantial quinonyl content, in comparison to chlorate-GO with the vast majority of its carbonyls as isolated ketones. The results confirm that carboxylic groups are rare in actuality, and are in fact entirely absent from chlorate-GO. These observations refine and advance our understanding of GO structure by addressing certain disparities in past models resulting from employment of different oxidation routes, with the vital implication that GO production methods cannot be used interchangeably in the manufacture of graphene-based devices.Chemical modification and functionalization of inherent functional groups within graphite oxide (GO) are essential aspects of graphene-based nano-materials used in wide-ranging applications. Despite extensive research, there remains some discrepancy in its structure, with current knowledge limited primarily to spectroscopic data from XPS, NMR and vibrational spectroscopies. We report herein an innovative electrochemistry-based approach. Four electroactive labels are chosen to selectively

  19. Adsorption of volatile sulphur compounds onto modified activated carbons: effect of oxygen functional groups.

    PubMed

    Vega, Esther; Lemus, Jesús; Anfruns, Alba; Gonzalez-Olmos, Rafael; Palomar, José; Martin, María J

    2013-08-15

    The effect of physical and chemical properties of activated carbon (AC) on the adsorption of ethyl mercaptan, dimethyl sulphide and dimethyl disulphide was investigated by treating a commercial AC with nitric acid and ozone. The chemical properties of ACs were characterised by temperature programme desorption and X-ray photoelectron spectroscopy. AC treated with nitric acid presented a larger amount of oxygen functional groups than materials oxidised with ozone. This enrichment allowed a significant improvement on adsorption capacities for ethyl mercaptan and dimethyl sulphide but not for dimethyl disulphide. In order to gain a deeper knowledge on the effect of the surface chemistry of AC on the adsorption of volatile sulphur compounds, the quantum-chemical COSMO-RS method was used to simulate the interactions between AC surface groups and the studied volatile sulphur compounds. In agreement with experimental data, this model predicted a greater affinity of dimethyl disulphide towards AC, unaffected by the incorporation of oxygen functional groups in the surface. Moreover, the model pointed out to an increase of the adsorption capacity of AC by the incorporation of hydroxyl functional groups in the case of ethyl mercaptan and dimethyl sulphide due to the hydrogen bond interactions. PMID:23708449

  20. Tunable Oxygen Functional Groups as Electrocatalysts on Graphite Felt Surfaces for All-Vanadium Flow Batteries.

    PubMed

    Estevez, Luis; Reed, David; Nie, Zimin; Schwarz, Ashleigh M; Nandasiri, Manjula I; Kizewski, James P; Wang, Wei; Thomsen, Edwin; Liu, Jun; Zhang, Ji-Guang; Sprenkle, Vincent; Li, Bin

    2016-06-22

    A dual oxidative approach using O2 plasma followed by treatment with H2 O2 to impart oxygen functional groups onto the surface of a graphite felt electrode. When used as electrodes for an all-vanadium redox flow battery (VRB) system, the energy efficiency of the cell is enhanced by 8.2 % at a current density of 150 mA cm(-2) compared with one oxidized by thermal treatment in air. More importantly, by varying the oxidative techniques, the amount and type of oxygen groups was tailored and their effects were elucidated. It was found that O-C=O groups improve the cells performance whereas the C-O and C=O groups degrade it. The reason for the increased performance was found to be a reduction in the cell overpotential after functionalization of the graphite felt electrode. This work reveals a route for functionalizing carbon electrodes to improve the performance of VRB cells. This approach can lower the cost of VRB cells and pave the way for more commercially viable stationary energy storage systems that can be used for intermittent renewable energy storage. PMID:27184225

  1. Quantity of Hydrophobic Functional CH-Groups - Decisive for Soil Water Repellency Caused by Digestate Amendment

    NASA Astrophysics Data System (ADS)

    Voelkner, Amrei; Holthusen, Dörthe; Ellerbrock, Ruth H.; Horn, Rainer

    2015-04-01

    Anaerobic digestates are used as organic fertilizers; however, they are suspected to interfere negatively with soils. To investigate the relevance of the anaerobic digestates composition on potential wettability and contact angle of the soil, we mixed in a laboratory experiment 30 m³ ha-1 of anaerobic digestates derived from mechanically pre-treated substrates from maize and sugar beet with a homogenized Cambic Luvisol. Fourier transform infrared-spectra and diffuse reflectance infrared Fourier transform-spectra of particle intact and finely ground soilanaerobic digestates-mixtures were analyzed to determine the quantities of hydrophobic functional groups in the soil-anaerobic digestates-mixtures that are used here as an indicator for the potential hydrophobicity. The anaerobic digestates application increased the amount of hydrophobic functional groups of the mixtures and reduced the wettability of the soil. However, for intact particle samples an up to threefold higher amount of hydrophobic groups was found as compared to the finely ground ones, indicating a dilution effect of mechanical grinding on the effectivity of the organic matter that is presumably located as a coating on mineral soil particles. For the particle intact samples, the intensity of hydrophobic functional groups bands denoting hydrophobic brickstones in organic matter is indicative for the actual wettability of the soil-anaerobic digestates-mixtures.

  2. The central role of ketones in reversible and irreversible hydrothermal organic functional group transformations

    NASA Astrophysics Data System (ADS)

    Yang, Ziming; Gould, Ian R.; Williams, Lynda B.; Hartnett, Hilairy E.; Shock, Everett L.

    2012-12-01

    Studies of hydrothermal reactions involving organic compounds suggest complex, possibly reversible, reaction pathways that link functional groups from reduced alkanes all the way to oxidized carboxylic acids. Ketones represent a critical functional group because they occupy a central position in the reaction pathway, at the point where Csbnd C bond cleavage is required for the formation of the more oxidized carboxylic acids. The mechanisms for the critical bond cleavage reactions in ketones, and how they compete with other reactions are the focus of this experimental study. We studied a model ketone, dibenzylketone (DBK), in H2O at 300 °C and 70 MPa for up to 528 h. Product analysis was performed as a function of time at low DBK conversions to reveal the primary reaction pathways. Reversible interconversion between ketone, alcohol, alkene and alkane functional groups is observed in addition to formation of radical coupling products derived from irreversible Csbnd C and Csbnd H homolytic bond cleavage. The product distributions are time-dependent but the bond cleavage products dominate. The major products that accumulate at longer reaction times are toluene and larger, dehydrogenated structures that are initially formed by radical coupling. The hydrogen atoms generated by dehydrogenation of the coupling products are predominantly consumed in the formation of toluene. Even though bond cleavage products dominate, no carboxylic acids were observed on the timescale of the reactions under the chosen experimental conditions.

  3. First-principles study of the effect of functional groups on polyaniline backbone

    NASA Astrophysics Data System (ADS)

    Chen, X. P.; Jiang, J. K.; Liang, Q. H.; Yang, N.; Ye, H. Y.; Cai, M.; Shen, L.; Yang, D. G.; Ren, T. L.

    2015-11-01

    We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity.

  4. Linking avian communities and avian influenza ecology in southern Africa using epidemiological functional groups

    PubMed Central

    2012-01-01

    The ecology of pathogens, and particularly their emergence in multi-host systems, is complex. New approaches are needed to reduce superficial complexities to a level that still allows scientists to analyse underlying and more fundamental processes. One promising approach for simplification is to use an epidemiological-function classification to describe ecological diversity in a way that relates directly to pathogen dynamics. In this article, we develop and apply the epidemiological functional group (EFG) concept to explore the relationships between wild bird communities and avian influenza virus (AIV) in three ecosystems in southern Africa. Using a two year dataset that combined bird counts and bimonthly sampling for AIV, we allocated each bird species to a set of EFGs that captured two overarching epidemiological functions: the capacity of species to maintain AIV in the system, and their potential to introduce the virus. Comparing AIV prevalence between EFGs suggested that the hypothesis that anseriforms (ducks) and charadriiforms (waders) drive AIV epidemiology cannot entirely explain the high prevalence observed in some EFGs. If anseriforms do play an important role in AIV dynamics in each of the three ecosystems, the role of other species in the local maintenance of AIV cannot be ruled out. The EFG concept thus helped us to identify gaps in knowledge and to highlight understudied bird groups that might play a role in AIV epidemiology. In general, the use of EFGs has potential for generating a range of valuable insights in epidemiology, just as functional group approaches have done in ecology. PMID:23101696

  5. Synergistic effect between defect sites and functional groups on the hydrolysis of cellulose over activated carbon.

    PubMed

    Foo, Guo Shiou; Sievers, Carsten

    2015-02-01

    The chemical oxidation of activated carbon by H2 O2 and H2 SO4 is investigated, structural and chemical modifications are characterized, and the materials are used as catalysts for the hydrolysis of cellulose. Treatment with H2 O2 enlarges the pore size and imparts functional groups such as phenols, lactones, and carboxylic acids. H2 SO4 treatment targets the edges of carbon sheets primarily, and this effect is more pronounced with a higher temperature. Adsorption isotherms demonstrate that the adsorption of oligomers on functionalized carbon is dominated by van der Waals forces. The materials treated chemically are active for the hydrolysis of cellulose despite the relative weakness of most of their acid sites. It is proposed that a synergistic effect between defect sites and functional groups enhances the activity by inducing a conformational change in the glucan chains if they are adsorbed at defect sites. This activates the glycosidic bonds for hydrolysis by in-plane functional groups. PMID:25504913

  6. First-principles study of the effect of functional groups on polyaniline backbone

    PubMed Central

    Chen, X. P.; Jiang, J. K.; Liang, Q. H.; Yang, N.; Ye, H. Y.; Cai, M.; Shen, L.; Yang, D. G.; Ren, T. L.

    2015-01-01

    We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity. PMID:26584671

  7. First-principles study of the effect of functional groups on polyaniline backbone.

    PubMed

    Chen, X P; Jiang, J K; Liang, Q H; Yang, N; Ye, H Y; Cai, M; Shen, L; Yang, D G; Ren, T L

    2015-01-01

    We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity. PMID:26584671

  8. Nanomechanical characterization of chemical interaction between gold nanoparticles and chemical functional groups

    PubMed Central

    2012-01-01

    We report on how to quantify the binding affinity between a nanoparticle and chemical functional group using various experimental methods such as cantilever assay, PeakForce quantitative nanomechanical property mapping, and lateral force microscopy. For the immobilization of Au nanoparticles (AuNPs) onto a microscale silicon substrate, we have considered two different chemical functional molecules of amine and catecholamine (here, dopamine was used). It is found that catecholamine-modified surface is more effective for the functionalization of AuNPs onto the surface than the amine-modified surface, which has been shown from our various experiments. The dimensionless parameter (i.e., ratio of binding affinity) introduced in this work from such experiments is useful in quantitatively depicting such binding affinity, indicating that the binding affinity and stability between AuNPs and catecholamine is approximately 1.5 times stronger than that between amine and AuNPs. Our study sheds light on the experiment-based quantitative characterization of the binding affinity between nanomaterial and chemical groups, which will eventually provide an insight into how to effectively design the functional material using chemical groups. PMID:23113991

  9. Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groups

    SciTech Connect

    Tian, Xiaoqing Gu, Juan; Xu, Jian-bin

    2014-01-28

    Graphene monolayers functionalized with aryl groups exhibit configuration-dependent electronic and magnetic properties. The aryl groups were adsorbed in pairs of neighboring atoms in the same sublattice A (different sublattices) of graphene monolayers, denoted as the M{sub 2}{sup AA} (M{sub 2}{sup AB}) configuration. The M{sub 2}{sup AA} configuration behaved as a ferromagnetic semiconductor. The band gaps for the majority and minority bands were 1.1 eV and 1.2 eV, respectively. The M{sub 2}{sup AB} configuration behaved as a nonmagnetic semiconductor with a band gap of 0.8 eV. Each aryl group could induce 1 Bohr magneton (μ{sub B}) into the molecule-graphene system. Armchair graphene nanoribbons (GNRs) exhibited the same configuration-dependent magnetic properties as the graphene monolayers. The net spin of the functionalized zigzag GNRs was mainly localized on the edges demonstrating an adsorption site-dependent magnetism. For the zigzag GNRs, both the M{sub 2}{sup AA} and M{sub 2}{sup AB} configurations possibly had a magnetic moment. Each aryl group could induce 1.5–3.5 μ{sub B} into the molecule-graphene system. There was a metal-to-insulator transition after adsorption of the aryl groups for the zigzag GNRs.

  10. Effects of surface functional groups on proliferation and biofunction of Schwann cells.

    PubMed

    Wang, Yaling; Ji, Yawei; Zhao, Yahong; Kong, Yan; Gao, Ming; Feng, Qilin; Wu, Yue; Yang, Yumin

    2016-05-01

    Scaffolds in tissue engineering should be rationally designed to become an adhesion substrate friendly to cells. Schwann cells play an important role in nerve regeneration and repair. Previous studies have suggested that surface chemical groups have effect on many types of cells. However, there have hitherto been few reports on Schwann cells. In this study, we investigated cell adhesion, survival, proliferation, and neurotrophic actions of Schwann cells cultured on glass coverslips modified with different chemical groups, including methyl, carboxyl, amino, hydroxyl, mercapto, and sulfonic groups. Schwann cells on amino and carboxyl surfaces had higher attachment rate, presenting good morphology, high proliferation, and strong neurotrophic functions, while on methyl surfaces, few cells can survive, cells shrunk into round shape, exhibiting poor proliferation and weak neurotrophic functions. Growth of cells on other groups was between methyl and amino, carboxyl, and had little difference among them. Our data indicated that chemical groups can regulate behavior of Schwann cells, indicating a way to design new scaffolds for peripheral nerve regeneration. PMID:26911577

  11. Control of oxo-group functionalization and reduction of the uranyl ion.

    PubMed

    Arnold, Polly L; Pécharman, Anne-Frédérique; Lord, Rianne M; Jones, Guy M; Hollis, Emmalina; Nichol, Gary S; Maron, Laurent; Fang, Jian; Davin, Thomas; Love, Jason B

    2015-04-01

    Uranyl complexes of a large, compartmental N8-macrocycle adopt a rigid, "Pacman" geometry that stabilizes the U(V) oxidation state and promotes chemistry at a single uranyl oxo-group. We present here new and straightforward routes to singly reduced and oxo-silylated uranyl Pacman complexes and propose mechanisms that account for the product formation, and the byproduct distributions that are formed using alternative reagents. Uranyl(VI) Pacman complexes in which one oxo-group is functionalized by a single metal cation are activated toward single-electron reduction. As such, the addition of a second equivalent of a Lewis acidic metal complex such as MgN″2 (N″ = N(SiMe3)2) forms a uranyl(V) complex in which both oxo-groups are Mg functionalized as a result of Mg-N bond homolysis. In contrast, reactions with the less Lewis acidic complex [Zn(N″)Cl] favor the formation of weaker U-O-Zn dative interactions, leading to reductive silylation of the uranyl oxo-group in preference to metalation. Spectroscopic, crystallographic, and computational analysis of these reactions and of oxo-metalated products isolated by other routes have allowed us to propose mechanisms that account for pathways to metalation or silylation of the exo-oxo-group. PMID:25799215

  12. Effects of functional groups and soluble matrices in fish otolith on calcium carbonate mineralization.

    PubMed

    Ren, Dongni; Li, Zhuo; Gao, Yonghua; Feng, Qingling

    2010-10-01

    Calcium carbonate mineralization is significantly influenced by organic matrices in vivo. The effect mainly relies on functional groups in proteins. In order to study the influence of functional groups on calcium carbonate mineralization, -OH, -NH2 and -COOH groups were grafted onto single crystal silicon chips, and such modified chips were used as substrates in in vitro mineralization experiments. An x-ray photoelectron spectroscopy (XPS) test was conducted to examine the grafting efficiency, and the three groups were successfully grafted. Calcium carbonate mineralization on a modified silicon substrate was examined by a scanning electron microscope (SEM) and x-ray diffraction (XRD), and the results showed that the effects of -OH, -NH2 and -COOH groups were quite different. Furthermore, a water-soluble protein matrix (WSM) and an acid-soluble protein matrix (ASM) extracted from fish otolith were adsorbed onto the -COOH-modified silicon substrate, and the effects of the protein matrices on calcium carbonate mineralization were studied. The results showed that both WSM and ASM of lapillus could mediate aragonite crystallization, but the size and morphology of the formed crystals were different. The WSM and ASM of asteriscus adsorbed on the silicon substrate had little effect on calcium carbonate mineralization; almost all the crystals were calcite, while both asteriscus WSM and ASM in solution could mediate vaterite crystals, and the morphologies of vaterite crystal aggregates were different. PMID:20844320

  13. Unification of [FeFe]-hydrogenases into three structural and functional groups

    DOE PAGESBeta

    Poudel, Saroj; Tokmina-Lukaszewska, Monika; Colman, Daniel R.; Refai, Mohammed; Schut, Gerrit J.; King, Paul W.; Maness, Pin-Ching; Adams, Michael W. W.; Peters, John W.; Bothner, Brian; et al

    2016-05-27

    [FeFe]-hydrogenases (Hyd) are structurally diverse enzymes that catalyze the reversible oxidation of hydrogen (H2). Recent biochemical data demonstrate new functional roles for these enzymes, including those that function in electron bifurcation where an exergonic reaction is coupled with an endergonic reaction to drive the reversible oxidation/production of H2. To identify the structural determinants that underpin differences in enzyme functionality, a total of 714 homologous sequences of the catalytic subunit, HydA, were compiled. Bioinformatics approaches informed by biochemical data were then used to characterize differences in inferred quaternary structure, HydA active site protein environment, accessory iron-sulfur clusters in HydA, and regulatorymore » proteins encoded in HydA gene neighborhoods. HydA homologs were clustered into one of three classification groups, Group 1 (G1), Group 2 (G2), and Group 3 (G3). G1 enzymes were predicted to be monomeric while those in G2 and G3 were predicted to be multimeric and include HydB, HydC (G2/G3) and HydD (G3) subunits. Variation in the HydA active site and accessory iron-sulfur clusters did not vary by group type. Group-specific regulatory genes were identified in the gene neighborhoods of both G2 and G3 Hyd. Analyses of purified G2 and G3 enzymes by mass spectrometry strongly suggests that they are post-translationally modified by phosphorylation. In conclusion, these results suggest that bifurcation capability is dictated primarily by the presence of both HydB and HydC in Hyd complexes, rather than by variation in HydA.« less

  14. Wetland macroinvertebrates of Prentiss Bay, Lake Huron, Michigan: diversity and functional group composition

    USGS Publications Warehouse

    Merritt, R.W.; Benbow, M.E.; Hudson, P.L.

    2002-01-01

    The Great Lakes support many fish and waterbirds that depend directly or indirectly on coastal wetlands during some portion of their life cycle. It is known that macroinvertebrates make up an important part of wetland food webs and ecosystem function; however, our understanding of species distribution within and among wetlands has only recently received attention. We investigated the macroinvertebrates of a freshwater marsh (Prentiss Bay) in the Les Chenaux Island Area of Northern Lake Huron, Michigan. Macroinvertebrate taxa diversity and functional feeding group composition were compared between two habitats. A shallow depositional habitat with higher vegetation diversity and little wave action was compared to a deeper erosional habitat with fewer plant species and more wave action. A total of 83 taxa were collected over the summer of 1996, representing two phyla (Arthropoda and Mollusca) and five classes (Arachnida, Bivalvia, Malacostraca, Gastropoda and Insecta). A total of 79 genera were identified, with 92% being insects (39 families composed of at least 73 genera). Of the total, 42 insect genera were common to both habitats,while relatively fewer were collected exclusively from the erosional compared the depositional habitat. When habitats were pooled, predators comprised about 50% of the functional group taxa, while gathering collectors and shredders each were about 20%. Filtering collectors and scrapers each represented < 10%. When comparing habitats, there was a relatively higher percentage of predators and shredders in the depositional habitat, while all other functional groups were lower. These data suggest that vegetation diversity, depth and wave action affect taxa composition and functional group organization of the Prentiss Bay marsh.

  15. Synthesis and phase transitions of mesogenic compounds with functional groups in the tail

    NASA Astrophysics Data System (ADS)

    Mossety-Leszczak, B.; Galina, H.; Włodarska, M.

    2011-01-01

    The properties of two pairs of recently synthesised compounds with mesogenic unit were compared. The four compounds consist of a central segment (based on biphenyl or phenylbenzoate) with symmetric carbon chains ended with vinyl or epoxy groups. Typical measurement techniques (including microscopic observations, differential scanning calorimetry and wide-angle X-ray scattering and dielectric studies) were used to examine phase transitions in the studied materials. The phase transition sequences were determined for all materials. A liquid crystalline phase appeared in some cases. It was observed that replacing the functional group in the tails visibly changes the temperatures and sequences of phase transitions.

  16. The Properties of Poor Groups of Galaxies. III. The Galaxy Luminosity Function

    NASA Astrophysics Data System (ADS)

    Zabludoff, Ann I.; Mulchaey, John S.

    2000-08-01

    The form of the galaxy luminosity function (GLF) in poor groups-regions of intermediate galaxy density that are common environments for galaxies-is not well understood. Multiobject spectroscopy and wide-field CCD imaging now allow us to measure the GLF of bound group members directly (i.e., without statistical background subtraction) and to compare the group GLF with the GLFs of the field and of rich clusters. We use R-band images in 1.5×1.5 degree2 mosaics to obtain photometry for galaxies in the fields of six nearby (2800groups for which we have extensive spectroscopic data, including 328 new galaxy velocities. For the five groups with luminous X-ray halos, the composite group GLF for group members with -23+5loghgroup center is fit adequately by a Schechter function with M*R=-21.6+/-0.4+5log h and α=-1.3+/-0.1. We also find that (1) the ratio of dwarfs (-17+5logh>=MR>-19+5logh) to giants (MR<=-19+5logh) is significantly larger for the five groups with luminous X-ray halos than for the one marginally X-ray-detected group; (2) the composite GLF for the luminous X-ray groups is consistent in shape with two measures of the composite R-band GLF for rich clusters (Trentham; Driver et al.) and flatter at the faint end than another (α~-1.5 Smith et al.); (3) the composite group GLF rises more steeply at the faint end than the R-band GLF of the Las Campanas Redshift Survey (LCRS; α=-0.7 from Lin et al.), a large volume survey dominated by galaxies in environments more rarefied than luminous X-ray groups; (4) the shape difference between the LCRS field and composite group GLFs results mostly from the population of non-emission line galaxies (EW [O II]<5 Å), whose dwarf-to-giant ratio is larger in the denser group environment than in the field (cf. Ferguson & Sandage; Bromley et al.); and (5) the non-emission line dwarfs are more concentrated about the group center than the non

  17. Impact of Nanotopography and/or Functional Groups on Periodontal Ligament Cell Growth

    NASA Astrophysics Data System (ADS)

    Şaşmazel, Hilal Türkoğlu; Manolache, S.; Gümüşderelİoğlu, M.

    The main purpose of this contribution was to obtain COOH functionalities and/or nanotopographic changes on the surface of 3D, non-woven polyester fabric (NWPF) discs (12.5 mm in diameter) by using low pressure water/O2 plasma assisted treatments. The prepared discs were characterized by various methods after the plasma treatment. Periodontal ligament (PDL) fibroblasts were used in cell culture studies. The cell culture results showed that plasma treated 3D NWPF discs are favorable for PDL cell spreading, growth and viability due to the presence of functional groups and/or the nanotopography of their surfaces.

  18. Preconversion catalytic deoxygenation of phenolic functional groups. Quarterly report, January 1--March 30, 1996

    SciTech Connect

    Kubiak, C.P.

    1996-12-31

    Over the course of the studies on catalytic deoxygenation of phenolic residues in coal by carbon monoxide, the author performed preliminary investigations into the removal of other heteroatom groups. This report describes the attempted carbonylation of phenyl amido complexes. These studies resulted in the surprisingly facile formation of amidines. The amidine group is the nitrogen analog of carboxylic acids and esters. This functional group combines the properties of an azomethane-like C=N double bond with an amide-like C-N single bond. This group, like the related allyl (C-C-C), aza-allyl (C-N-C), and carboxylato (O-C-O) groups, form a number of transition metal derivatives, with both early and late transition metals. Various bonding modes of the amidino group have been reported. However, most isolated complexes have the amidino ligand as a chelating ligand or bridging two metals. This is due to the preference of amidines to bond via the nitrogen lone pairs, in contrast to the {eta}3 bonding observed in metal-allyl complexes. The experimental section of the paper describes the synthesis of platinum complexes, X-ray diffraction data for one Pt complex, and its reaction with carbon monoxide. Results are presented on the crystal and molecular structure of a platinum complex.

  19. Geographic differences between functional groups in patterns of bird species richness in North America

    NASA Astrophysics Data System (ADS)

    Carnicer, Jofre; Díaz-Delgado, Ricardo

    2008-03-01

    Geographic divergences in patterns of species richness were studied for the terrestrial birds of North America using Breeding Bird Survey (BBS) census data subdivided for guild and migratory groups. Our aim was to study if species richness patterns for North American birds were best viewed as the convergent response of different groups to a common mechanism or as the result of several different processes. We observed opposite geographical patterns of species richness and differences in the variables associated with species richness depending on the guild or migratory status considered. Several ecological variables seem to regulate large-scale patterns of terrestrial bird species richness in North America, mainly temperature-, productivity- and landscape habitat structure-related variables. These variables are diverse and group-specific. For instance, the results supported the productivity hypothesis in migratory and frugivore groups and the winter tolerance hypothesis in residents. Habitat structure was also identified as an important factor driving species richness, total abundance and community body mass variation. Overall, our results indicate that the large-scale patterns of bird species richness are the result of several divergent, group-specific processes, and that understanding diversity gradients requires the identification of the functional ecological groups included.

  20. The two-point correlation function for groups of galaxies in the Center for Astrophysics redshift survey

    NASA Technical Reports Server (NTRS)

    Ramella, Massimo; Geller, Margaret J.; Huchra, John P.

    1990-01-01

    The large-scale distribution of groups of galaxies selected from complete slices of the CfA redshift survey extension is examined. The survey is used to reexamine the contribution of group members to the galaxy correlation function. The relationship between the correlation function for groups and those calculated for rich clusters is discussed, and the results for groups are examined as an extension of the relation between correlation function amplitude and richness. The group correlation function indicates that groups and individual galaxies are equivalent tracers of the large-scale matter distribution. The distribution of group centers is equivalent to random sampling of the galaxy distribution. The amplitude of the correlation function for groups is consistent with an extrapolation of the amplitude-richness relation for clusters. The amplitude scaled by the mean intersystem separation is also consistent with results for richer clusters.

  1. Synthesis and structure of high-valent organouranium complexes containing terminal monooxo functional groups

    SciTech Connect

    Arney, D.S.J.; Burns, C.J. )

    1993-10-20

    We describe the synthesis by oxidative atom-transfer chemistry and structure of organouranium(V) and -(VI)complexes containing terminal oxo functional groups of the general formula (C[sub 5]Me[sub 5])[sub 2]U-(EAr)(O) (E = O (3) and N (4); Ar=2,6-diisopropylphenyl). In effect, we have extended the synthetic utility of oxidative atom-transfer chemistry to the preparation of the first complexes of uranium(V) and-(VI)containing terminal nonooxo functional groups. The structural characterization of these compounds reveals uranium oxo bond lengths longer than those typical for the uranyl ion (UO[sub 2])[sup 2+], which may reflect a reduced relative bond order. 18 refs., 1 fig.

  2. Synthesis and physicochemical properties of polysiloxane functionalized with aminoacetic acid groups

    NASA Astrophysics Data System (ADS)

    Lakiza, N. V.; Neudachina, L. K.

    2016-07-01

    Polysiloxane functionalized with aminoacetic acid groups was synthesized using sol-gel technology. Elemental analysis and FTIR spectroscopy were used to determine the composition of the polysiloxane show that it is a mesoporous material with a developed surface (109.4 m2/g). It was found that the selective properties of carboxymethylated polysiloxane towards transition metal ions simultaneously present in an ammonium acetate solution change in the order Zn < Cu > Ni > Co > Pb > Cd. It was shown that the sorption of copper(II) ions by carboxymethylated aminopropylpolysiloxane with particle sizes of 50-71 μm reaches its maximum level within 2 h; the rate-limiting step of the process is the chemical reaction between the ions and the polysiloxane functional groups; and the pseudo-second-order model is the best way of describing sorption.

  3. Approaching many-body localization from disordered Luttinger liquids via the functional renormalization group

    NASA Astrophysics Data System (ADS)

    Karrasch, C.; Moore, J. E.

    2015-09-01

    We study the interplay of interactions and disorder in a one-dimensional fermion lattice coupled adiabatically to infinite reservoirs. We employ both the functional renormalization group (FRG) as well as matrix product state techniques, which serve as an accurate benchmark for small systems. Using the FRG, we compute the length- and temperature-dependence of the conductance averaged over 104 samples for lattices as large as 105 sites. We identify regimes in which non-Ohmic power law behavior can be observed and demonstrate that the corresponding exponents can be understood by adapting earlier predictions obtained perturbatively for disordered Luttinger liquids. In the presence of both disorder and isolated impurities, the conductance has a universal single-parameter scaling form. This lays the groundwork for an application of the functional renormalization group to the realm of many-body localization.

  4. Assemblage patterns of fish functional groups relative to habitat connectivity and conditions in floodplain lakes

    USGS Publications Warehouse

    Miyazono, S.; Aycock, J.N.; Miranda, L.E.; Tietjen, T.E.

    2010-01-01

    We evaluated the influences of habitat connectivity and local environmental factors on the distribution and abundance patterns of fish functional groups in 17 floodplain lakes in the Yazoo River Basin, USA. The results of univariate and multivariate analyses showed that species-environmental relationships varied with the functional groups. Species richness and assemblage structure of periodic strategists showed strong and positive correlations with habitat connectivity. Densities of most equilibrium and opportunistic strategists decreased with habitat connectivity. Densities of certain equilibrium and opportunistic strategists increased with turbidity. Forested wetlands around the lakes were positively related to the densities of periodic and equilibrium strategists. These results suggest that decreases in habitat connectivity, forested wetland buffers and water quality resulting from environmental manipulations may cause local extinction of certain fish taxa and accelerate the dominance of tolerant fishes in floodplain lakes. ?? 2010 John Wiley & Sons A/S.

  5. Correlation of Chemical Bond Directions and Functional Group Orientations in Solids by Two-Dimensional NMR

    NASA Astrophysics Data System (ADS)

    Weliky, D. P.; Dabbagh, G.; Tycko, R.

    We describe a new two-dimensional NMR technique for structural studies of polycrystalline and noncrystalline solids. The technique is a variant of 2D exchange spectroscopy applicable to organic molecules, macromolecules, or molecular complexes that are doubly 13C-labeled at a specific carboncarbon bond and singly 13C labeled at a specific functional group. A Carr-Purcell sequence is used to obtain dipolar spectra in the t1 dimension. Spectra in the t2 dimension are determined primarily by the chemical-shift anisotropy. With spin diffusion among the labeled sites between the t1 and t2 periods, the resulting 2D spectra reveal correlations between the direction of the labeled bond and the orientation of the labeled functional group. Experimental spectra of two polycrystalline model compounds, dimethyl succinate and diammonium succinate, are presented and compared with simulations to illustrate the structural information contained in the 2D spectra.

  6. On the Group of Translations and Inversions of Phase Space and the Wigner Functions

    NASA Astrophysics Data System (ADS)

    Dahl, Jens Peder

    1982-04-01

    Grossmann and Royer have recently shown that the Wigner functions are closely related to the set of all translations and inversions of phase space. This allows the phase space representation of quantum mechanics to be constructed directly on the group of phase space translations and inversions. Starting from this observation, we have derived analytical expressions for the matrix elements of the translation and inversion operators, in the harmonic oscillator representation, without introducing coordinate or momentum wavefunctions.

  7. β-Diversity of Functional Groups of Woody Plants in a Tropical Dry Forest in Yucatan

    PubMed Central

    López-Martínez, Jorge Omar; Sanaphre-Villanueva, Lucía; Dupuy, Juan Manuel; Hernández-Stefanoni, José Luis; Meave, Jorge Arturo; Gallardo-Cruz, José Alberto

    2013-01-01

    Two main theories have attempted to explain variation in plant species composition (β-diversity). Niche theory proposes that most of the variation is related to environment (environmental filtering), whereas neutral theory posits that dispersal limitation is the main driver of β-diversity. In this study, we first explored how α- and β-diversity of plant functional groups defined by growth form (trees, shrubs and lianas, which represent different strategies of resource partitioning), and dispersal syndrome (autochory, anemochory and zoochory, which represent differences in dispersal limitation) vary with successional age and topographic position in a tropical dry forest. Second, we examined the effects of environmental, spatial, and spatially-structured environmental factors on β-diversity of functional groups; we used the spatial structure of sampling sites as a proxy for dispersal limitation, and elevation, soil properties and forest stand age as indicators of environmental filtering. We recorded 200 species and 22,245 individuals in 276 plots; 120 species were trees, 41 shrubs and 39 lianas. We found that β-diversity was highest for shrubs, intermediate for lianas and lowest for trees, and was slightly higher for zoochorous than for autochorous and anemochorous species. All three dispersal syndromes, trees and shrubs varied in composition among vegetation classes (successional age and topographic position), whilst lianas did not. β-diversity was influenced mostly by proxies of environmental filtering, except for shrubs, for which the influence of dispersal limitation was more important. Stand age and topography significantly influenced α-diversity across functional groups, but showed a low influence on β-diversity –possibly due to the counterbalancing effect of resprouting on plant distribution and composition. Our results show that considering different plant functional groups reveals important differences in both α- and β-diversity patterns and

  8. Flow equation of functional renormalization group for three-body scattering problems

    NASA Astrophysics Data System (ADS)

    Tanizaki, Yuya

    2013-11-01

    Functional renormalization group (FRG) is applied to the three-body scattering problem in the two-component fermionic system with an attractive contact interaction. We establish an exact flow equation on the basis of FRG and show that our flow equation is consistent with integral equations obtained from the Dyson-Schwinger equation. In particular, the relation of our flow equation and the Skornyakov and Ter-Martirosyan equation for the atom-dimer scattering is made clear.

  9. Lie group symmetries and Riemann function of Klein-Gordon-Fock equation with central symmetry

    NASA Astrophysics Data System (ADS)

    Kochetov, Bogdan A.

    2014-06-01

    In the present paper Lie symmetry group method is applied to find new exact invariant solutions for Klein-Gordon-Fock equation with central symmetry. The found invariant solutions are important for testing finite-difference computational schemes of various boundary value problems of Klein-Gordon-Fock equation with central symmetry. The classical admitted symmetries of the equation are found. The infinitesimal symmetries of the equation are used to find the Riemann function constructively.

  10. Retention of heavy metals by carboxyl functional groups of biochars in small arms range soil.

    PubMed

    Uchimiya, Minori; Bannon, Desmond I; Wartelle, Lynda H

    2012-02-22

    Long-term effectiveness of biochar for heavy metal stabilization depends upon biochar's sorptive property and recalcitrance in soil. To understand the role of carboxyl functional groups on heavy metal stabilization, cottonseed hull biochar and flax shive steam-activated biochar having a low O/C ratio (0.04-0.06) and high fixed carbon content (~80% dry weight basis) were oxidized using concentrated H(2)SO(4)/HNO(3) and 30% HNO(3). Oxidized and unoxidized biochars were characterized for O/C ratio, total acidity, pH, moisture, ash, volatile matter, and fixed carbon contents, Brunauer-Emmett-Teller surface area, and attenuated total reflectance Fourier transform infrared spectral features. Characterized biochars were amended (2%, 5%, 10%, and 20% in grams of biochar per gram of soil) on a sandy, slightly acidic (pH 6.27) heavy metal contaminated small arms range soil fraction (<250 μm) having low total organic carbon (0.518%) and low cation exchange capacity (0.95 cmol(c) kg(-1)). Oxidized biochars rich in carboxyl functional groups exhibited significantly greater Pb, Cu, and Zn stabilization ability compared to unoxidized biochars, especially in pH 4.9 acetate buffer (standard solution for the toxicity characteristic leaching procedure). Oppositely, only oxidized biochars caused desorption of Sb, indicating a counteracting impact of carboxyl functional groups on the solubility of anions and cations. The results suggested that appropriate selection of biochar oxidant will produce recalcitrant biochars rich in carboxyl functional groups for a long-term heavy metal stabilization strategy in contaminated soils. PMID:22280497

  11. Isgur-Wise functions and unitary representations of the Lorentz group: The baryon case j=0

    SciTech Connect

    Le Yaouanc, A.; Oliver, L.; Raynal, J.-C.

    2009-09-01

    We propose a group theoretical method to study Isgur-Wise (IW) functions. A current matrix element splits into a heavy quark matrix element and an overlap of the initial and final clouds, related to the IW functions, that contain the long distance physics. The light cloud belongs to the Hilbert space of a unitary representation of the Lorentz group. Decomposing into irreducible representations one obtains the IW function as an integral formula, superposition of irreducible IW functions with positive measures, providing positivity bounds on its derivatives. Our method is equivalent to the sum rule approach, but sheds another light on the physics and summarizes and gives all its possible constraints. We expose the general formalism, thoroughly applying it to the case j=0 for the light cloud, relevant to the semileptonic decay {lambda}{sub b}{yields}{lambda}{sub c}l{nu}{sub l}. In this case, the principal series of the representations contribute, and also the supplementary series. We recover the bound for the curvature of the j=0 IW function {xi}{sub {lambda}}(w) that we did obtain from the sum rule method, and we get new bounds for higher derivatives. We demonstrate also that if the lower bound for the curvature is saturated, then {xi}{sub {lambda}}(w) is completely determined, given by an explicit elementary function. We give criteria to decide if any Ansatz for the Isgur-Wise function is compatible or not with the sum rules. We apply the method to some simple model forms proposed in the literature. Dealing with a Hilbert space, the sum rules are convergent, but this feature does not survive hard gluon radiative corrections.

  12. Magneto-Sensitive Adsorbents Modified by Functional Nitrogen-Containing Groups.

    PubMed

    Melnyk, Inna V; Gdula, Karolina; Dąbrowski, Andrzej; Zub, Yuriy L

    2016-12-01

    In order to obtain amino-functionalized silica materials with magnetic core, one-step synthesis was carried out. Several materials, differ in number and structure of amino groups, were synthesized on the basis of sol-gel method. The synthesized materials were examined by several analytical techniques. The presence and content of amino groups were measured by using Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy and acid-base titration, respectively. Specific surface areas were measured by nitrogen/adsorption desorption isotherms. It was proved that sol-gel approach leads to obtain materials with high content of amino groups built into their surfaces (in the range 1.6-2.7 mmol/g). As-obtained materials were tested as potential adsorbents for copper(II) ions. The received maximum adsorption capacities were in the range 0.4-0.7 mmol/g. PMID:26842794

  13. Magneto-Sensitive Adsorbents Modified by Functional Nitrogen-Containing Groups

    NASA Astrophysics Data System (ADS)

    Melnyk, Inna V.; Gdula, Karolina; Dąbrowski, Andrzej; Zub, Yuriy L.

    2016-02-01

    In order to obtain amino-functionalized silica materials with magnetic core, one-step synthesis was carried out. Several materials, differ in number and structure of amino groups, were synthesized on the basis of sol-gel method. The synthesized materials were examined by several analytical techniques. The presence and content of amino groups were measured by using Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy and acid-base titration, respectively. Specific surface areas were measured by nitrogen/adsorption desorption isotherms. It was proved that sol-gel approach leads to obtain materials with high content of amino groups built into their surfaces (in the range 1.6-2.7 mmol/g). As-obtained materials were tested as potential adsorbents for copper(II) ions. The received maximum adsorption capacities were in the range 0.4-0.7 mmol/g.

  14. Life span and structure of ephemeral root modules of different functional groups from a desert system.

    PubMed

    Liu, Bo; He, Junxia; Zeng, Fanjiang; Lei, Jiaqiang; Arndt, Stefan K

    2016-07-01

    The terminal branch orders of plant root systems have been proposed as short-lived 'ephemeral' modules specialized for resource absorption. The occurrence of ephemeral root modules has so far only been reported for a temperate tree species and it is unclear if the concept also applies to other woody (shrub, tree) and herb species. Fine roots of 12 perennial dicotyledonous herb, shrub and tree species were monitored for two growing seasons using a branch-order classification, sequential sampling and rhizotrons in the Taklamakan desert. Two root modules existed in all three plant functional groups. Among the first five branch orders, the first two (perennial herbs, shrubs) or three (trees) root orders were ephemeral and had a primary anatomical structure, high nitrogen (N) concentrations, high respiration rates and very short life spans of 1-4 months, whereas the last two branch orders in all functional groups were perennial, with thicker diameters, no or collapsed cortex, distinct secondary growth, low N concentrations, low respiration rates, but much longer life spans. Ephemeral, short-lived root modules and long-lived, persistent root modules seem to be a general feature across many plant functional groups and could represent a basic root system design. PMID:26856386

  15. Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

    NASA Astrophysics Data System (ADS)

    Petters, M. D.; Kreidenweis, S. M.; Ziemann, P. J.

    2016-01-01

    A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict the effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid-liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.

  16. Group 2 Innate Lymphoid Cells Express Functional NKp30 Receptor Inducing Type 2 Cytokine Production.

    PubMed

    Salimi, Maryam; Xue, Luzheng; Jolin, Helen; Hardman, Clare; Cousins, David J; McKenzie, Andrew N J; Ogg, Graham S

    2016-01-01

    Group 2 innate lymphoid cells (ILC2) are important in effector functions for eliciting allergic inflammation, parasite defense, epithelial repair, and lipid homeostasis. ILC2 lack rearranged Ag-specific receptors, and although many soluble factors such as cytokines and lipid mediators can influence ILC2, direct interaction of these cells with the microenvironment and other cells has been less explored. Natural cytotoxicity receptors are expressed by subsets of group 1 ILC and group 3 ILC and thought to be important for their effector function, but they have not been shown to be expressed by ILC2. Therefore, we sought to investigate the expression and functional properties of the natural cytotoxicity receptor NKp30 on human ILC2. A subset of ex vivo and cultured ILC2 express NKp30 that upon interaction with its cognate activatory ligand B7-H6 induces rapid production of type 2 cytokines. This interaction can be blocked by NKp30 blocking Ab and an inhibitory ligand, galectin-3. Higher expression of B7-H6 was observed in lesional skin biopsies of patients with atopic dermatitis, and incubation of keratinocytes with proinflammatory and type 2 cytokines upregulated B7-H6, leading to increased ILC2 cytokine production. NKp30-B7-H6 interaction is a novel cell contact mechanism that mediates activation of ILC2 and identifies a potential target for the development of novel therapeutics for atopic dermatitis and other atopic diseases. PMID:26582946

  17. Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

    DOE PAGESBeta

    Petters, M. D.; Kreidenweis, S. M.; Ziemann, P. J.

    2016-01-19

    A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict themore » effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.« less

  18. Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

    DOE PAGESBeta

    Petters, M. D.; Kreidenweis, S. M.; Ziemann, P. J.

    2016-01-19

    A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Kohler theory to predict themore » effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. Furthermore, the model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.« less

  19. Microstructures and functional groups of Nannochloropsis sp. cells with arsenic adsorption and lipid accumulation.

    PubMed

    Sun, Jing; Cheng, Jun; Yang, Zongbo; Li, Ke; Zhou, Junhu; Cen, Kefa

    2015-10-01

    The pore structures and surface morphological characteristics of Nannochloropsis sp. cells with arsenic adsorption were initially investigated by N2-adsorption analysis and scanning electronic microscopy. Functional groups of cells were analysed by Fourier-transform infrared spectrometry and X-ray photoelectron spectroscopy. Total surface area of microalgal cells increased from 0.54 m(2)/g to 1.80 m(2)/g upon arsenic adsorption. The external cell surface area increased. More wrinkles and measles-like granules formed on the surfaces as a result of arsenic toxicity. Arsenic ions blocked cell pores and decreased the average pore diameter and total pore volume. Ether cross-linked structures in the algaenan layer of cell walls were disrupted as the percentage of C-O functional groups decreased. These functional groups underwent complexation reactions with arsenic ions. Accumulation of polyunsaturated fatty acids decreased because of oxidative stresses induced by arsenic. The increase in generation of short-chain saturated fatty acids was favourable for the production of quality biodiesel. PMID:26210144

  20. Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

    NASA Astrophysics Data System (ADS)

    Petters, M. D.; Kreidenweis, S. M.; Ziemann, P. J.

    2015-09-01

    A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. The model combines Köhler theory with semi-empirical group contribution methods to estimate molar volumes, activity coefficients and liquid-liquid phase boundaries to predict the effective hygroscopicity parameter, kappa. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of two. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging testbeds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger scale models.

  1. Surface modification influencing adsorption of red wine constituents: The role of functional groups

    NASA Astrophysics Data System (ADS)

    Mierczynska-Vasilev, Agnieszka; Smith, Paul A.

    2016-11-01

    The adsorption of wine constituents at solid surfaces is important in applications such as filtration and membrane fouling, binding to tanks and fittings and interactions with processing aids such as bentonite. The interaction of wine constituents with surfaces is mediated through adsorbed wine components, where the type of constituents, amount, orientation, and conformation are of consequence for the surface response. This study examines the effect of surface chemical functionalities on the adsorption of red wine constituents. Plasma-polymerized films rich in amine, carboxyl, hydroxyl, formyl and methyl functional groups were generated on solid substrates whereas, glycidyltrimethylammonium chloride was covalently attached to allylamine plasma-polymer modified surface and poly(sodium styrenesulfonate) was electrostatically adsorbed to an amine plasma-polymerized surface. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy. The ability of different substrates to adsorb red wine constituents was evaluated by quartz crystal microbalance and atomic force microscopy. The results showed that substrates modified with -SO3H and -COOH groups can adsorb more of the wine nitrogen-containing compounds whereas -NH2 and -NR3 groups encourage carbon-containing compounds adsorption. Red wine constituents after filtration were adsorbed in higher extend on -NR3 and -CHO surfaces. The -OH modified surfaces had the lowest ability to absorb wine components.

  2. Functional group-specific traits drive phytoplankton dynamics in the oligotrophic ocean

    PubMed Central

    Alexander, Harriet; Rouco, Mónica; Haley, Sheean T.; Wilson, Samuel T.; Karl, David M.; Dyhrman, Sonya T.

    2015-01-01

    A diverse microbial assemblage in the ocean is responsible for nearly half of global primary production. It has been hypothesized and experimentally demonstrated that nutrient loading can stimulate blooms of large eukaryotic phytoplankton in oligotrophic systems. Although central to balancing biogeochemical models, knowledge of the metabolic traits that govern the dynamics of these bloom-forming phytoplankton is limited. We used eukaryotic metatranscriptomic techniques to identify the metabolic basis of functional group-specific traits that may drive the shift between net heterotrophy and autotrophy in the oligotrophic ocean. Replicated blooms were simulated by deep seawater (DSW) addition to mimic nutrient loading in the North Pacific Subtropical Gyre, and the transcriptional responses of phytoplankton functional groups were assayed. Responses of the diatom, haptophyte, and dinoflagellate functional groups in simulated blooms were unique, with diatoms and haptophytes significantly (95% confidence) shifting their quantitative metabolic fingerprint from the in situ condition, whereas dinoflagellates showed little response. Significantly differentially abundant genes identified the importance of colimitation by nutrients, metals, and vitamins in eukaryotic phytoplankton metabolism and bloom formation in this system. The variable transcript allocation ratio, used to quantify transcript reallocation following DSW amendment, differed for diatoms and haptophytes, reflecting the long-standing paradigm of phytoplankton r- and K-type growth strategies. Although the underlying metabolic potential of the large eukaryotic phytoplankton was consistently present, the lack of a bloom during the study period suggests a crucial dependence on physical and biogeochemical forcing, which are susceptible to alteration with changing climate. PMID:26460011

  3. Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

    SciTech Connect

    Petters, M. D.; Kreidenweis, S. M.; Ziemann, P. J.

    2016-01-01

    A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict the effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.

  4. Functional group-specific traits drive phytoplankton dynamics in the oligotrophic ocean.

    PubMed

    Alexander, Harriet; Rouco, Mónica; Haley, Sheean T; Wilson, Samuel T; Karl, David M; Dyhrman, Sonya T

    2015-11-01

    A diverse microbial assemblage in the ocean is responsible for nearly half of global primary production. It has been hypothesized and experimentally demonstrated that nutrient loading can stimulate blooms of large eukaryotic phytoplankton in oligotrophic systems. Although central to balancing biogeochemical models, knowledge of the metabolic traits that govern the dynamics of these bloom-forming phytoplankton is limited. We used eukaryotic metatranscriptomic techniques to identify the metabolic basis of functional group-specific traits that may drive the shift between net heterotrophy and autotrophy in the oligotrophic ocean. Replicated blooms were simulated by deep seawater (DSW) addition to mimic nutrient loading in the North Pacific Subtropical Gyre, and the transcriptional responses of phytoplankton functional groups were assayed. Responses of the diatom, haptophyte, and dinoflagellate functional groups in simulated blooms were unique, with diatoms and haptophytes significantly (95% confidence) shifting their quantitative metabolic fingerprint from the in situ condition, whereas dinoflagellates showed little response. Significantly differentially abundant genes identified the importance of colimitation by nutrients, metals, and vitamins in eukaryotic phytoplankton metabolism and bloom formation in this system. The variable transcript allocation ratio, used to quantify transcript reallocation following DSW amendment, differed for diatoms and haptophytes, reflecting the long-standing paradigm of phytoplankton r- and K-type growth strategies. Although the underlying metabolic potential of the large eukaryotic phytoplankton was consistently present, the lack of a bloom during the study period suggests a crucial dependence on physical and biogeochemical forcing, which are susceptible to alteration with changing climate. PMID:26460011

  5. Two group I ribozymes with different functions in a nuclear rDNA intron.

    PubMed Central

    Decatur, W A; Einvik, C; Johansen, S; Vogt, V M

    1995-01-01

    DiSSU1, a mobile intron in the nuclear rRNA gene of Didymium iridis, was previously reported to contain two independent catalytic RNA elements. We have found that both catalytic elements, renamed GIR1 and GIR2, are group I ribozymes, but with differing functionality. GIR2 carries out the several reactions associated with self-splicing. GIR1 carries out a hydrolysis reaction at an internal processing site (IPS-1). These conclusions are based on the catalytic properties of RNAs transcribed in vitro. Mutation of the P7 pairing segment of GIR2 abrogated self-splicing, while mutation of P7 in GIR1 abrogated hydrolysis at the IPS-1. Much of the P2 stem and all of the associated loop could be deleted without effect on self-splicing. These results are accounted for by a secondary structure model, in which a long P2 pairing segment brings the 5' splice site to the GIR2 catalytic core. GIR1 is the smallest natural group I ribozyme yet reported and is the first example of a group I ribozyme whose presumptive biological function is hydrolysis. We hypothesize that GIR1-mediated cleavage of the excised intron RNA functions in the generation and expression of the mRNA for the intron-encoded endonuclease I-DirI. Images PMID:7556099

  6. Interpersonal distance regulates functional grouping tendencies of agents in team sports.

    PubMed

    Passos, Pedro; Milho, João; Fonseca, Sofia; Borges, João; Araújo, Duarte; Davids, Keith

    2011-01-01

    The authors examined whether, similar to collective agent behaviors in complex, biological systems (e.g., schools of fish and colonies of ants), performers in team sports displayed functional coordination tendencies, based on local interaction rules during performance. To investigate this issue, they used videogrammetry and digitizing procedures to observe interpersonal interactions in common 4 versus 2 + 2 subphases of the team sport of rugby union, involving 16 participants aged between 16 and 17 years of age. They observed pattern-forming dynamics in attacking subunits (n = 4 players) attempting to penetrate 2 defensive lines (n = 2 players in each). Data showed that within each attacking subunit, the 4 players displayed emergent functional grouping tendencies that differed between the 2 defensive lines. Results confirmed that grouping tendencies in attacking subunits of team games are sensitive to different task constraints, such as relative positioning to nearest defenders. It was concluded that running correlations were particularly useful for measuring the level of interpersonal coordination in functional grouping tendencies within attacking subunits. PMID:21400329

  7. Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization

    NASA Astrophysics Data System (ADS)

    Ruggeri, Giulia; Takahama, Satoshi

    2016-04-01

    Functional groups (FGs) can be used as a reduced representation of organic aerosol composition in both ambient and controlled chamber studies, as they retain a certain chemical specificity. Furthermore, FG composition has been informative for source apportionment, and various models based on a group contribution framework have been developed to calculate physicochemical properties of organic compounds. In this work, we provide a set of validated chemoinformatic patterns that correspond to (1) a complete set of functional groups that can entirely describe the molecules comprised in the α-pinene and 1,3,5-trimethylbenzene MCMv3.2 oxidation schemes, (2) FGs that are measurable by Fourier transform infrared spectroscopy (FTIR), (3) groups incorporated in the SIMPOL.1 vapor pressure estimation model, and (4) bonds necessary for the calculation of carbon oxidation state. We also provide example applications for this set of patterns. We compare available aerosol composition reported by chemical speciation measurements and FTIR for different emission sources, and calculate the FG contribution to the O : C ratio of simulated gas-phase composition generated from α-pinene photooxidation (using the MCMv3.2 oxidation scheme).

  8. Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization

    NASA Astrophysics Data System (ADS)

    Ruggeri, G.; Takahama, S.

    2015-11-01

    Functional groups (FGs) can be used as a reduced representation of organic aerosol composition in both ambient and environmental controlled chamber studies, as they retain a certain chemical specificity. Furthermore, FG composition has been informative for source apportionment, and various models based on a group contribution framework have been developed to calculate physicochemical properties of organic compounds. In this work, we provide a set of validated chemoinformatic patterns that correspond to: (1) groups incorporated in the SIMPOL.1 vapor pressure estimation model, (2) FGs that are measurable by Fourier transform infrared spectroscopy (FTIR), (3) a complete set of functional groups that can entirely describe the molecules comprised in the α-pinene and 1,3,5-trimethylbenzene MCMv3.2 oxidation schemes, and (4) bonds necessary for the calculation of carbon oxidation state. We also provide example applications for this set of patterns. We compare available aerosol composition reported by chemical speciation measurements and FTIR for different emission sources, and calculate the FG contribution to the O : C ratio of simulated gas phase composition generated from α-pinene photooxidation (using MCMv3.2 oxidation scheme).

  9. Synthesis and characterization of bifunctional surfaces with tunable functional group pairs

    NASA Astrophysics Data System (ADS)

    Galloway, John M.; Kung, Mayfair; Kung, Harold H.

    2016-06-01

    Grafting of pairs of functional groups onto a silica surface was demonstrated by tethering both terminals of an organochlorosilane precursor molecule, Cl2(CH3)Si(CH2)4(CO)(OSi(i-Pr)2)(CH2)2Si(CH3)Cl2, that possess a cleavable silyl ester bond, onto a silica surface. Hydrolytic cleavage of the silyl ester bond of the grafted molecule resulted in the generation of organized pairs of carboxylic acid and organosilanol groups. This organosilanol moiety was easily transformed into other functional groups through condensation reactions to form, together with the neighboring acid group, pairs such as carboxylic acid/secondary amine, carboxylic acid/pyridine, and carboxylic acid/phosphine. In the case of carboxylic acid/amine pairing, there was evidence of the formation of amide. A sample grafted with amine-carboxylic acid pairs was three times more active (per free amine) than a sample without such pairs for the nitroaldol condensation of 4-nitrobenzaldehyde and nitromethane.

  10. Influence of functional groups on organic aerosol cloud condensation nucleus activity.

    PubMed

    Suda, Sarah R; Petters, Markus D; Yeh, Geoffrey K; Strollo, Christen; Matsunaga, Aiko; Faulhaber, Annelise; Ziemann, Paul J; Prenni, Anthony J; Carrico, Christian M; Sullivan, Ryan C; Kreidenweis, Sonia M

    2014-09-01

    Organic aerosols in the atmosphere are composed of a wide variety of species, reflecting the multitude of sources and growth processes of these particles. Especially challenging is predicting how these particles act as cloud condensation nuclei (CCN). Previous studies have characterized the CCN efficiency for organic compounds in terms of a hygroscopicity parameter, κ. Here we extend these studies by systematically testing the influence of the number and location of molecular functional groups on the hygroscopicity of organic aerosols. Organic compounds synthesized via gas-phase and liquid-phase reactions were characterized by high-performance liquid chromatography coupled with scanning flow CCN analysis and thermal desorption particle beam mass spectrometry. These experiments quantified changes in κ with the addition of one or more functional groups to otherwise similar molecules. The increase in κ per group decreased in the following order: hydroxyl ≫ carboxyl > hydroperoxide > nitrate ≫ methylene (where nitrate and methylene produced negative effects, and hydroperoxide and nitrate groups produced the smallest absolute effects). Our results contribute to a mechanistic understanding of chemical aging and will help guide input and parametrization choices in models relying on simplified treatments such as the atomic oxygen:carbon ratio to predict the evolution of organic aerosol hygroscopicity. PMID:25118824

  11. Functional group composition of organic aerosol from combustion emissions and secondary processes at two contrasted urban environments

    NASA Astrophysics Data System (ADS)

    El Haddad, Imad; Marchand, Nicolas; D'Anna, Barbara; Jaffrezo, Jean Luc; Wortham, Henri

    2013-08-01

    The quantification of major functional groups in atmospheric organic aerosol (OA) provides a constraint on the types of compounds emitted and formed in atmospheric conditions. This paper presents functional group composition of organic aerosol from two contrasted urban environments: Marseille during summer and Grenoble during winter. Functional groups were determined using a tandem mass spectrometry approach, enabling the quantification of carboxylic (RCOOH), carbonyl (RCOR‧), and nitro (RNO2) functional groups. Using a multiple regression analysis, absolute concentrations of functional groups were combined with those of organic carbon derived from different sources in order to infer the functional group contents of different organic aerosol fractions. These fractions include fossil fuel combustion emissions, biomass burning emissions and secondary organic aerosol (SOA). Results clearly highlight the differences between functional group fingerprints of primary and secondary OA fractions. OA emitted from primary sources is found to be moderately functionalized, as about 20 carbons per 1000 bear one of the functional groups determined here, whereas SOA is much more functionalized, as in average 94 carbons per 1000 bear a functional group under study. Aging processes appear to increase both RCOOH and RCOR‧ functional group contents by nearly one order of magnitude. Conversely, RNO2 content is found to decrease with photochemical processes. Finally, our results also suggest that other functional groups significantly contribute to biomass smoke and SOA. In particular, for SOA, the overall oxygen content, assessed using aerosol mass spectrometer measurements by an O:C ratio of 0.63, is significantly higher than the apparent O:C* ratio of 0.17 estimated based on functional groups measured here. A thorough examination of our data suggests that this remaining unexplained oxygen content can be most probably assigned to alcohol (ROH), organic peroxides (ROOH

  12. Identifying functional groups for response to disturbance in an abandoned pasture

    NASA Astrophysics Data System (ADS)

    Lavorel, Sandra; Touzard, Blaise; Lebreton, Jean-Dominique; Clément, Bernard

    1998-06-01

    In an abandoned pasture in Brittany, we compared artificial small-scale disturbances to natural disturbances by wild boar and undisturbed vegetation. We developed a multivariate statistical approach which analyses how species biological attributes explain the response of community composition to disturbances. This technique, which reconciles the inductive and deductive approaches for functional classifications, identifies groups of species with similar responses to disturbance and characterizes their biological profiles. After 5 months of recolonization, artificial disturbances had a greater species richness than undisturbed vegetation as a result of recruitment of new species without the exclusion of pre-existing matrix species. Species morphology, described by canopy structure, canopy height and lateral spread, explained a large part (16 %) of community response to disturbance. Regeneration strategies, described by life history, seed mass, dispersal agent, dormancy and the existence of vegetative multiplication, explained a smaller part of community response to disturbance (8 %). Artificial disturbances were characterized by therophyte and compact rosettes with moderately dormant seeds, including a number of Asteraceae and other early successional species. Natural disturbances were colonized by leafy guerrilla species without seed dormancy. Few species were tightly related to undisturbed vegetation and were essentially grasses with a phalanx rosette morphology. The functional classification obtained is consistent with the classification of the community into fugitives, regenerators and persistors. These groups are structured according to Grubb's model for temperate grasslands, with regenerators and persistors in the matrix and fugitives taking advantage of gaps open by small-scale disturbances. The conjunction of functional diversity and species diversity within functional groups is the key to resilience to disturbance, an important ecosystem function.

  13. A meta‐analysis of functional group responses to forest recovery outside of the tropics

    PubMed Central

    Ezard, Thomas H. G.; Martin, Philip A.; Newton, Adrian C.; Doncaster, C. Patrick

    2015-01-01

    Abstract Both active and passive forest restoration schemes are used in degraded landscapes across the world to enhance biodiversity and ecosystem service provision. Restoration is increasingly also being implemented in biodiversity offset schemes as compensation for loss of natural habitat to anthropogenic development. This has raised concerns about the value of replacing old‐growth forest with plantations, motivating research on biodiversity recovery as forest stands age. Functional diversity is now advocated as a key metric for restoration success, yet it has received little analytical attention to date. We conducted a meta‐analysis of 90 studies that measured differences in species richness for functional groups of fungi, lichens, and beetles between old‐growth control and planted or secondary treatment forests in temperate, boreal, and Mediterranean regions. We identified functional‐group–specific relationships in the response of species richness to stand age after forest disturbance. Ectomycorrhizal fungi averaged 90 years for recovery to old‐growth values (between 45 years and unrecoverable at 95% prediction limits), and epiphytic lichens took 180 years to reach 90% of old‐growth values (between 140 years and never for recovery to old‐growth values at 95% prediction limits). Non‐saproxylic beetle richness, in contrast, decreased as stand age of broadleaved forests increased. The slow recovery by some functional groups essential to ecosystem functioning makes old‐growth forest an effectively irreplaceable biodiversity resource that should be exempt from biodiversity offsetting initiatives. PMID:26040756

  14. Interplay between group function of kinesin based transport and lipid bilayer mobility

    NASA Astrophysics Data System (ADS)

    Lopes, Joseph; Hirst, Linda; Xu, Jing

    2015-03-01

    Motor proteins, discovered in recent decades, are important building blocks to life. These molecular machines transport cargo and although indispensable to cell function, are not well understood at present. Single kinesin transport properties have been documented, but their group function remains unknown. In this project, the properties of kinesin-based transport by multiple motors are investigated in-vitro to establish a link between travel distance and lipid diffusion in the vesicle membrane. In the experiments, silica beads coated in a supported lipid membrane and giant lipid vesicles are transported along a microtubule by embedded kinesin motors. In an alternate geometry, this system can be inverted, whereby motors are bound to a surface of a lipid bilayer and microtubules are deposited. We have characterized motor function with respect to the fluidity of the membrane. To measure the diffusion properties of different membranes, planar lipid bilayers are prepared on silica slides and supported by bovine serum albumin protein. To establish a diffusion constant at room temperature for the lipid membrane we use the FRAP technique (fluorescence recovery after photobleaching). Using this method we can investigate if there is any interplay between group travel function and membrane fluidity.

  15. Evidence supporting the importance of microbial functional groups in decomposition models

    NASA Astrophysics Data System (ADS)

    Todd-Brown, K. E.; Lu, L.; Allison, S. D.

    2010-12-01

    Microbial communities mediate organic carbon decomposition in both soil and marine environments. Decomposition depends on microbes that produce extracellular enzymes to degrade complex organic matter, as well as microbes that mineralize simple organic matter to CO2. Therefore microbes could be represented in Earth system models as functional groups based on the extracellular enzymes they produce. However, the importance of including the functional diversity of microbes in decomposition models has been unclear. In this study we simulated microbial functional diversity with two strains of Pseudomonas fluorescens bacteria, one of which secretes extracellular protease and one that does not. These two strains were competed on several carbon resources including casein-glucose, casamino acids-glucose and glucose over several days. We then fit a series of models to the resulting data: 1) an explicit model representing both biomass and substrate pools, 2) a simplified substrate pool model with two biomass pools and one substrate pool, 3) a simplified biomass pool model with one biomass and two substrate pools, 4) a simplified biomass/substrate pool model with one biomass and one substrate pool, and 5) a single carbon pool model. We found that the explicit model (#1) fit the laboratory data significantly better than the other models, suggesting that functional groups and substrate pools should be represented in global decomposition models with time steps on the order of hours.

  16. Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal-Organic Frameworks

    SciTech Connect

    Yuan, S; Lu, WG; Chen, YP; Zhang, Q; Liu, TF; Feng, DW; Wang, X; Qin, JS; Zhou, HC

    2015-03-11

    A unique strategy, sequential linker installation (SLI), has been developed to construct multivariate MOFs with functional groups precisely positioned. PCN-700, a Zr-MOF with eight-connected Zr6O4(OH)(8)(H2O)(4) clusters, has been judiciously designed; the Zr-6 clusters in this MOF are arranged in such a fashion that, by replacement of terminal OH-/H2O ligands, subsequent insertion of linear dicarboxylate linkers is achieved. We demonstrate that linkers with distinct lengths and functionalities can be sequentially installed into PCN-700. Single-crystal to single-crystal transformation is realized so that the positions of the subsequently installed linkers are pinpointed via single-crystal X-ray diffraction analyses. This methodology provides a powerful tool to construct multivariate MOFs with precisely positioned functionalities in the desired proximity, which would otherwise be difficult to achieve.

  17. Renormalization group improved computation of correlation functions in theories with nontrivial phase diagram

    NASA Astrophysics Data System (ADS)

    Codello, Alessandro; Tonero, Alberto

    2016-07-01

    We present a simple and consistent way to compute correlation functions in interacting theories with nontrivial phase diagram. As an example we show how to consistently compute the four-point function in three dimensional Z2 -scalar theories. The idea is to perform the path integral by weighting the momentum modes that contribute to it according to their renormalization group (RG) relevance, i.e. we weight each mode according to the value of the running couplings at that scale. In this way, we are able to encode in a loop computation the information regarding the RG trajectory along which we are integrating. We show that depending on the initial condition, or initial point in the phase diagram, we obtain different behaviors of the four-point function at the endpoint of the flow.

  18. C-H Coupling Reactions Directed by Sulfoxides: Teaching an Old Functional Group New Tricks.

    PubMed

    Pulis, Alexander P; Procter, David J

    2016-08-16

    Sulfoxides are classical functional groups for directing the stoichiometric metalation and functionalization of C-H bonds. In recent times, sulfoxides have been given a new lease on life owing to the development of modern synthetic methods that have arisen because of their unique reactivity. They have recently been used in catalytic C-H activation proceeding via coordination of an internal sulfoxide to a metal or through the action of an external sulfoxide ligand. Furthermore, sulfoxides are able to capture nucleophiles and electrophiles to give sulfonium salts, which subsequently enable the formation of C-C bonds at the expense of C-H bonds. This Review summarizes a renaissance period in the application of sulfoxides arising from their versatility in directing C-H functionalization. PMID:27409984

  19. Star Formation as a Function of Neutral Hydrogen Gas Density in Local Group Galaxies

    NASA Astrophysics Data System (ADS)

    Carlson, Erika K.; Madore, Barry F.; Freedman, Wendy L.

    2016-06-01

    We present a study of the efficiency and timescales of star formation as a function of local neutral hydrogen gas density in four Local Group galaxies: M33, NGC 6822, the LMC, and the SMC. In this work, we conceptualize the process of star formation as a cycle of two major phases – (1) a gas dynamics phase in which neutral hydrogen gas coalesces into clouds, and (2) a stellar phase in which stars have formed and interrupt further gas coalescence during their active lifetimes. By examining the spatial distribution and number densities of stars on maps of neutral hydrogen, we estimate the timescale of the gas coalescence phase relative to the timescale of the stellar phase and infer an efficiency of star formation as a function of neutral hydrogen gas density. From these timescales and efficiencies, we will calculate star formation rates as a function of neutral hydrogen gas density in these galaxies.

  20. Nonperturbative renormalization group calculation of quasiparticle velocity and dielectric function of graphene

    NASA Astrophysics Data System (ADS)

    Bauer, Carsten; Rückriegel, Andreas; Sharma, Anand; Kopietz, Peter

    2015-09-01

    Using a nonperturbative functional renormalization group approach, we calculate the renormalized quasiparticle velocity v (k ) and the static dielectric function ɛ (k ) of suspended graphene as functions of an external momentum k . Our numerical result for v (k ) can be fitted by v (k ) /vF=A +B ln(Λ0/k ) , where vF is the bare Fermi velocity, Λ0 is an ultraviolet cutoff, and A =1.37 , B =0.51 for the physically relevant value (e2/vF=2.2 ) of the coupling constant. In contrast to calculations based on the static random-phase approximation, we find that ɛ (k ) approaches unity for k →0 . Our result for v (k ) agrees very well with a recent measurement by Elias et al. [Nat. Phys. 7, 701 (2011), 10.1038/nphys2049].

  1. Functionalized quantum dots induce proinflammatory responses in vitro: the role of terminal functional group-associated endocytic pathways

    NASA Astrophysics Data System (ADS)

    Zhang, Yijuan; Pan, Hong; Zhang, Pengfei; Gao, Ningning; Lin, Yi; Luo, Zichao; Li, Ping; Wang, Ce; Liu, Lanlan; Pang, Daiwen; Cai, Lintao; Ma, Yifan

    2013-06-01

    PEGylation has been applied as an effective strategy of surface functionalization to improve the stability and reduce non-specific binding of quantum dots (QDs). However, its effects on the proinflammatory properties of QDs and the underlying mechanism have not been well elucidated yet. Herein, the proinflammatory effects of PEGylated CdSe/ZnS QDs with an amphiphilic polymer coating (PEG-pQDs) were investigated in human pulmonary epithelial cells and macrophages by evaluating the cytokine/chemokine production. The results showed that the proinflammatory effects of PEG-pQDs were strongly associated with the functional groups (-COOH, -NH2, -OH, and -OCH3) at the end of PEG chain. COOH-PEG-pQDs demonstrated the most proinflammatory effects followed by NH2-PEG-pQDs and HO-PEG-pQDs with CH3O-PEG-pQDs exhibiting the least proinflammatory effects. The proinflammatory effects of PEG-pQDs relied on lipid raft- and class A scavenger receptor (SRA)-dependent endocytic pathways as well as the downstream NF-κB and MAPK signaling cascades. COOH-PEG-pQDs were selectively internalized by lipid raft- and SRA-mediated endocytosis, which consequently activated NF-κB signaling pathway. On the other hand, NH2-PEG-pQDs and HO-PEG-pQDs were mostly internalized via lipid raft-mediated endocytosis, thereby activating p38 MAPK/AP-1 signaling cascades. These data revealed a critical role of terminal functional group-associated endocytic pathways in the proinflammatory responses induced by PEGylated QDs in human pulmonary epithelial cells and macrophages.PEGylation has been applied as an effective strategy of surface functionalization to improve the stability and reduce non-specific binding of quantum dots (QDs). However, its effects on the proinflammatory properties of QDs and the underlying mechanism have not been well elucidated yet. Herein, the proinflammatory effects of PEGylated CdSe/ZnS QDs with an amphiphilic polymer coating (PEG-pQDs) were investigated in human pulmonary epithelial

  2. Water Desalination through Zeolitic Imidazolate Framework Membranes: Significant Role of Functional Groups.

    PubMed

    Gupta, Krishna M; Zhang, Kang; Jiang, Jianwen

    2015-12-01

    A molecular simulation study is reported for water desalination through five zeolitic imidazolate framework (ZIF) membranes, namely ZIF-25, -71, -93, -96, and -97. The five ZIFs possess identical rho-topology but differ in functional groups. The rejection of salt (NaCl) is found to be around 97% in ZIF-25, and 100% in the other four ZIFs. The permeance ranges from 27 to 710 kg/(m(2)·h·bar), about one∼two orders of magnitude higher compared with commercial reverse osmosis membranes. Due to a larger aperture size da, ZIF-25, -71, and -96 exhibit a much higher water flux than ZIF-93 and -97; however, the flux in ZIF-25, -71, and -96 is governed by the polarity of functional group rather than da. With the hydrophobic CH3 group, ZIF-25 has the highest flux despite the smallest da among ZIF-25, -71, and -96. The lifetime of hydrogen bonding in ZIF-25 is shorter than that in ZIF-71 and -96. Furthermore, water molecules undergo a fast flushing motion in ZIF-25, but frequent jumping in ZIF-96 and particularly in ZIF-97. An Arrhenius-type relationship is found between water flux in ZIF-25 and temperature, and the activation energy is predicted to be 6.5 kJ/mol. This simulation study provides a microscopic insight into water desalination in a series of ZIFs, reveals the key factors (aperture size and polarity of functional group) governing water flux, and suggests that ZIF-25 might be an interesting reverse osmosis membrane for high-performance water desalination. PMID:26588699

  3. Thermodynamic laws of the oxygen solubility in liquid metals (Ni, Co, Fe, Mn, Cr) and the formation of oxygen-containing solutions in the alloys based on them

    NASA Astrophysics Data System (ADS)

    Paderin, S. N.; Shil'nikov, E. V.

    2015-12-01

    The solubility of oxygen in liquid Ni, Co, Fe, Mn, and Cr metals (Group IV in the periodic table) has been found for the first time. Linear dependences of the oxygen solubility on the standard Gibbs energy for the oxidation reaction of a liquid metal with gaseous oxygen are found. The revealed function of oxygen solubility is of scientific importance and allows one to develop a theory of oxygen solutions in liquid metals and liquid multicomponent metallic compositions and to calculate the energies of mixing of liquid metals with oxygen from Δ G MO ° for metal oxidation reactions with allowance for pseudoregular-solution model equations. Using the energies of mixing and metal compositions, we calculated the equilibrium oxygen concentrations in a metal molten pool at the end of oxidation stage of melting 08Kh18N10T steel in an arc furnace. This fact indicates practical importance of the found function of the oxygen solubility in metals.

  4. Improving plant functional groups for dynamic models of biodiversity: at the crossroads between functional and community ecology.

    PubMed

    Isabelle, Boulangeat; Pauline, Philippe; Sylvain, Abdulhak; Roland, Douzet; Luc, Garraud; Sébastien, Lavergne; Sandra, Lavorel; Jérémie, Van Es; Pascal, Vittoz; Wilfried, Thuiller

    2012-11-01

    The pace of on-going climate change calls for reliable plant biodiversity scenarios. Traditional dynamic vegetation models use plant functional types that are summarized to such an extent that they become meaningless for biodiversity scenarios. Hybrid dynamic vegetation models of intermediate complexity (hybrid-DVMs) have recently been developed to address this issue. These models, at the crossroads between phenomenological and process-based models, are able to involve an intermediate number of well-chosen plant functional groups (PFGs). The challenge is to build meaningful PFGs that are representative of plant biodiversity, and consistent with the parameters and processes of hybrid-DVMs. Here, we propose and test a framework based on few selected traits to define a limited number of PFGs, which are both representative of the diversity (functional and taxonomic) of the flora in the Ecrins National Park, and adapted to hybrid-DVMs. This new classification scheme, together with recent advances in vegetation modeling, constitutes a step forward for mechanistic biodiversity modeling. PMID:24403847

  5. Effects of Plant Diversity, Functional Group Composition, and Fertilization on Soil Microbial Properties in Experimental Grassland

    PubMed Central

    Strecker, Tanja; Barnard, Romain L.; Niklaus, Pascal A.; Scherer-Lorenzen, Michael; Weigelt, Alexandra; Scheu, Stefan; Eisenhauer, Nico

    2015-01-01

    Background Loss of biodiversity and increased nutrient inputs are two of the most crucial anthropogenic factors driving ecosystem change. Although both received considerable attention in previous studies, information on their interactive effects on ecosystem functioning is scarce. In particular, little is known on how soil biota and their functions are affected by combined changes in plant diversity and fertilization. Methodology/Principal Findings We investigated the effects of plant diversity, functional community composition, and fertilization on the biomass and respiration of soil microbial communities in a long-term biodiversity experiment in semi-natural grassland (Jena Experiment). Plant species richness enhanced microbial basal respiration and microbial biomass, but did not significantly affect microbial specific respiration. In contrast, the presence of legumes and fertilization significantly decreased microbial specific respiration, without altering microbial biomass. The effect of legumes was superimposed by fertilization as indicated by a significant interaction between the presence of legumes and fertilization. Further, changes in microbial stoichiometry (C-to-N ratio) and specific respiration suggest the presence of legumes to reduce N limitation of soil microorganisms and to modify microbial C use efficiency. Conclusions/Significance Our study highlights the role of plant species and functional group diversity as well as interactions between plant community composition and fertilizer application for soil microbial functions. Our results suggest soil microbial stoichiometry to be a powerful indicator of microbial functioning under N limited conditions. Although our results support the notion that plant diversity and fertilizer application independently affect microbial functioning, legume effects on microbial N limitation were superimposed by fertilization, indicating significant interactions between the functional composition of plant communities and

  6. Tree Diametric Increment and Litterfall Production in an Eastern Amazonian Forest: the Role of Functional Groups

    NASA Astrophysics Data System (ADS)

    Camargo, P. B. D.; Ferreira, M. L.; Oliveira Junior, R. C.; Saleska, S. R.

    2014-12-01

    Tree growth is a biotic variable of great importance in understanding the dynamics of tree communities and may be used as a tool in studies of biological or climate modeling. Some climate models predict more recurrent climate anomalies in this century, which may alter the functioning of tropical forests with serious structural and demographic implications. The present study aimed to evaluate the profile of tree growth and litterfall production in an eastern Amazon forest, which has suffered recent climatic disturbances. We contrasted different functional groups based on wood density (stem with 0.55; 0.56-0.7; >0.7 g cm-3), light availability (crown illumination index; high illuminated crown - IIC1 until shaded crown - IIC5), and, size class (trees 10-22.5; 22.6-35; 35.1-55; 55,1-90; >90 cm dbh). Tree diameter increment was monthly measured from November 2011 to September 2013 by using dendrometer bands installed on 850 individuals from different families. Litterfall was collected in 64 circular traps, oven dried and weighed, separated into leaves, twigs, reproductive parts and miscellaneous. During the rainy season the sampled trees had the highest rates of tree diametric increment. When analyzing the data by functional groups, large trees had faster growth, but when grouped by wood density, trees with wood density up to 0.55 and between 0.56 and 0.7 g cm-3 had the fastest rates of growth. When grouped by crown illumination index, trees exposed to higher levels of light grew more in comparison to partially shaded trees. Maximum daily air temperature and precipitation were the most important environmental variables in determining the diametric increment profile of the trees. Litterfall production was estimated to be 7.1 Mg ha-1.year-1 and showed a strong seasonal pattern, with dry season production being higher than in the rainy season. Leaves formed the largest fraction of the litterfall, followed by twigs, reproductive parts, and finally miscellaneous. These

  7. Stochastic Geometric Network Models for Groups of Functional and Structural Connectomes

    PubMed Central

    Friedman, Eric J.; Landsberg, Adam S.; Owen, Julia P.; Li, Yi-Ou; Mukherjee, Pratik

    2014-01-01

    Structural and functional connectomes are emerging as important instruments in the study of normal brain function and in the development of new biomarkers for a variety of brain disorders. In contrast to single-network studies that presently dominate the (non-connectome) network literature, connectome analyses typically examine groups of empirical networks and then compare these against standard (stochastic) network models. Current practice in connectome studies is to employ stochastic network models derived from social science and engineering contexts as the basis for the comparison. However, these are not necessarily best suited for the analysis of connectomes, which often contain groups of very closely related networks, such as occurs with a set of controls or a set of patients with a specific disorder. This paper studies important extensions of standard stochastic models that make them better adapted for analysis of connectomes, and develops new statistical fitting methodologies that account for inter-subject variations. The extensions explicitly incorporate geometric information about a network based on distances and inter/intra hemispherical asymmetries (to supplement ordinary degree-distribution information), and utilize a stochastic choice of networks' density levels (for fixed threshold networks) to better capture the variance in average connectivity among subjects. The new statistical tools introduced here allow one to compare groups of networks by matching both their average characteristics and the variations among them. A notable finding is that connectomes have high “smallworldness” beyond that arising from geometric and degree considerations alone. PMID:25067815

  8. Tuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study

    NASA Astrophysics Data System (ADS)

    Tsukamoto, Shigeru; Caciuc, Vasile; Atodiresei, Nicolae; Blügel, Stefan

    2012-06-01

    In this first-principles study, we present density-functional calculations of the electronic structures and electron transport properties of organic molecular junctions with several anchoring groups containing atoms with different electronegativities, i.e., benzenediboronate (BDB), benzenedicarboxylate (BDC), and dinitrobenzene (DNB) molecular junctions sandwiched between two Cu(110) electrodes. The electronic-structure calculations exhibit a significant difference in the density of states not only at the anchoring groups but also at the aromatic rings of the molecular junctions, suggesting that the electron transport is specific for each system. Our transport calculations show that the BDB and DNB molecular junctions have finite electron transmissions at the zero-bias limit while the BDC molecular junction has a negligible electron transmission. Moreover, for the BDB and DNB systems, the electron transmission channels around the Fermi energy reveal fingerprint features, which provide specific functionalities for the molecular junctions. Therefore, our theoretical results demonstrate the possibility to precisely tune the electron transport properties of molecular junctions by engineering the anchoring groups at the single-atom level.

  9. A combinatorial approach to determine functional group effects on lipidoid-mediated siRNA delivery

    PubMed Central

    Mahon, Kerry P.; Love, Kevin T.; Whitehead, Kathryn A.; Qin, June; Akinc, Akin; Leshchiner, Elizaveta; Leshchiner, Ignaty; Langer, Robert

    2010-01-01

    The application of RNA interference (RNAi), either in the clinic or laboratory, requires safe and effective delivery methods. Here we develop a combinatorial approach to synthesize a library of delivery vectors based on two lipid-like substrates with known siRNA delivery capabilities. Members of this library have a mixture of lipid-like tails and feature appendages containing hydroxyl, carbamate, ether or amine functional groups as well as variations in alkyl chain length and branching. Using a luciferase reporter system in HeLa cells, we study the relationship between lipid chemical modification and delivery performance in vitro. The impact of the functional group was shown to vary depending on the overall amine content and tail number of the delivery vector. Additionally, in vivo performance was evaluated using a Factor VII knockdown assay. Two library members, each containing ether groups, were found to knock down the target protein at levels comparable to the parent delivery vector. These results demonstrate that small chemical changes to the delivery vector impact knockdown efficiency and cell viability both in vitro and in vivo. The work described here identifies new materials for siRNA delivery, as well as provides new insight into the parameters for optimized chemical makeup of lipid-like siRNA delivery materials. PMID:20715849

  10. Polycomb Group (PcG) Proteins and Human Cancers: Multifaceted Functions and Therapeutic Implications

    PubMed Central

    Wang, Wei; Qin, Jiang-Jiang; Voruganti, Sukesh; Nag, Subhasree; Zhou, Jianwei; Zhang, Ruiwen

    2016-01-01

    Polycomb group (PcG) proteins are transcriptional repressors that regulate several crucial developmental and physiological processes in the cell. More recently, they have been found to play important roles in human carcinogenesis and cancer development and progression. The deregulation and dysfunction of PcG proteins often lead to blocking or inappropriate activation of developmental pathways, enhancing cellular proliferation, inhibiting apoptosis, and increasing the cancer stem cell population. Genetic and molecular investigations of PcG proteins have long been focused on their PcG functions. However, PcG proteins have recently been shown to exert non-polycomb functions, contributing to the regulation of diverse cellular functions. We and others have demonstrated that PcG proteins regulate the expression and function of several oncogenes and tumor suppressor genes in a PcG-independent manner, and PcG proteins are associated with the survival of patients with cancer. In this review, we summarize the recent advances in the research on PcG proteins, including both the polycomb-repressive and non-polycomb functions. We specifically focus on the mechanisms by which PcG proteins play roles in cancer initiation, development, and progression. Finally, we discuss the potential value of PcG proteins as molecular biomarkers for the diagnosis and prognosis of cancer, and as molecular targets for cancer therapy. PMID:26227500

  11. The synthesis of desired functional groups on PEI microgel particles for biomedical and environmental applications

    NASA Astrophysics Data System (ADS)

    Sahiner, Nurettin; Demirci, Sahin; Sahiner, Mehtap; Al-Lohedan, Hamad

    2015-11-01

    Polyethyleneimine (PEI) microgels were synthesized by micro emulsion polymerization technique and converted to positively charged forms by chemical treatments with various modifying agents with different functional groups, such as 2-bromoethanol (-OH), 4-bromobutyronitrile (-CN), 2-bromoethylamine hydrobromide (-NH2), and glycidol (-OH). The functionalization of PEI microgels was confirmed by FT-IR, TGA and zeta potential measurements. Furthermore, a second modification of the modified PEI microgels was induced on 4-bromo butyronitrile-modified PEI microgels (PEI-CN) by amidoximation, to generate new functional groups on the modified PEI microgels. The PEI and modified PEI microgels were also tested for their antimicrobial effects against various bacteria such as Bacillus subtilis ATCC 6633, Escherichia coli ATCC 8739 and Staphylococcus aureus ATCC 25323. Moreover, the PEI-based particles were used for removal of organic dyes such as methyl orange (MO) and congo red (CR). The absorption capacity of PEI-based microgels increased with modification from 101.8 mg/g to 218.8 mg/g with 2-bromoethylamine, 216.2 m/g with 1-bromoethanol, and 224.5 mg/g with 4-bromobutyronitrile for MO. The increase in absorption for CR dyes was from 347.3 mg/g to 390.4 mg/g with 1-bromoethanol, 399.6 mg/g with glycidol, and 349.9 mg/g with 4-bromobutyronitrile.

  12. Group 2 innate lymphoid cells express functional NKp30 receptor inducing type 2 cytokine production1

    PubMed Central

    Salimi, Maryam; Xue, Luzheng; Jolin, Helen; Hardman, Clare; Cousins, David J.; McKenzie, Andrew N.J.; Ogg, Graham S.

    2016-01-01

    Group 2 innate lymphoid cells (ILC2) are important in effector functions for eliciting allergic inflammation, parasite defence, epithelial repair and lipid homeostasis. ILC2 lack rearranged antigen-specific receptors, and while many soluble factors such as cytokines and lipid mediators can influence ILC2, direct interaction of these cells with microenvironment and other cells has been less explored. Natural cytotoxicity receptors are expressed by subsets of ILC1 and ILC3 and thought to be important for their effector function, but have not been shown to be expressed by ILC2. Therefore, we sought to investigate the expression and functional properties of the natural cytotoxicity receptor NKp30 on human group 2 innate lymphoid cells. A subset of ex vivo and cultured ILC2 express NKp30 that upon interaction with its cognate activatory ligand B7-H6 induces rapid production of type 2 cytokines. This interaction can be blocked by NKp30 blocking antibody and an inhibitory ligand, galectin-3. Higher expression of B7-H6 was observed in lesional skin biopsies of patients with atopic dermatitis; and incubation of keratinocytes with pro-inflammatory and type 2 cytokines upregulated B7-H6 leading to increased ILC2 cytokine production. NKp30-B7-H6 interaction is a novel cell contact mechanism that mediates activation of ILC2 and identifies a potential target for the development of novel therapeutics for atopic dermatitis and other atopic diseases. PMID:26582946

  13. Role of functional groups in fiber in the binding of zinc

    SciTech Connect

    Jiang, K.

    1986-03-01

    The binding of zinc by purified cellulose, xylan, methylated xylan, pectin and methylated pectin was measured in vitro. Methylated xylan and methylated pectin were prepared chemically from xylan and pectin, respectively, to block hydroxyl and carboxyl groups. Comparison of zinc binding capacities was made between xylan and methylated xylan, and between pectin and methylated pectin to assess the role of the two functional groups in binding minerals. The binding of zinc was conducted at pH 2.6, 4.0, 5.4 and 6.8 in various concentrations of ZnSO/sub 4/ solution containing /sup 65/Zn using a dialysis system for water-soluble pectin and an incubation-centrifugation model for the other four water-insoluble fibers. The results showed that zinc binding by each fiber was pH dependent and it increased from pH 2.6 to 6.8 (p < 0.001). At pH 6.8, % Zn bound to fiber decreased as concentration of ZnSO/sub 4/ increased from 1 ..mu..M to 96 ..mu..M (p less than or equal to 0.01). mean zinc binding ratio of pectin to methylated xylan was 5.1, whereas the ratio of pectin t methylated pectin was only 1.7. This suggests that the hydroxyl group in xylan plays a more important role than the carboxyl group in pectin in the binding of zinc.

  14. Lactic acid bacteria producing B-group vitamins: a great potential for functional cereals products.

    PubMed

    Capozzi, Vittorio; Russo, Pasquale; Dueñas, María Teresa; López, Paloma; Spano, Giuseppe

    2012-12-01

    Wheat contains various essential nutrients including the B group of vitamins. However, B group vitamins, normally present in cereals-derived products, are easily removed or destroyed during milling, food processing or cooking. Lactic acid bacteria (LAB) are widely used as starter cultures for the fermentation of a large variety of foods and can improve the safety, shelf life, nutritional value, flavor and overall quality of the fermented products. In this regard, the identification and application of strains delivering health-promoting compounds is a fascinating field. Besides their key role in food fermentations, several LAB found in the gastrointestinal tract of humans and animals are commercially used as probiotics and possess generally recognized as safe status. LAB are usually auxotrophic for several vitamins although certain strains of LAB have the capability to synthesize water-soluble vitamins such as those included in the B group. In recent years, a number of biotechnological processes have been explored to perform a more economical and sustainable vitamin production than that obtained via chemical synthesis. This review article will briefly report the current knowledge on lactic acid bacteria synthesis of vitamins B2, B11 and B12 and the potential strategies to increase B-group vitamin content in cereals-based products, where vitamins-producing LAB have been leading to the elaboration of novel fermented functional foods. In addition, the use of genetic strategies to increase vitamin production or to create novel vitamin-producing strains will be also discussed. PMID:23093174

  15. Submerged vegetation removal promotes shift of dominant phytoplankton functional groups in a eutrophic lake.

    PubMed

    Dong, Jing; Yang, Kai; Li, Shuangshuang; Li, Genbao; Song, Lirong

    2014-08-01

    Historical data indicate that the dominance of submerged plants in Dianchi Lake in the 1960s was characterized by low algal density with dominance of non-toxic group J (Scenedesmus, Pediastrum, etc.). The removal of submerged plants, which began in the 1970s, resulted in the expansion of bloom-forming Microcystis (group M). Laboratory experiments suggested that Microcystis aeruginosa was inclined to grow and develop at elevated temperatures. The growth of Scenedesmus obliquus was slower than that of co-cultivated M. aeruginosa in the absence of Ceratophyllum demersum, especially at higher temperatures. The existence of submerged plant C. demersum could inhibit the growth of the harmful algae M. aeruginosa and this inhibitory effect by C. demersum was enhanced with an increase in temperature. Instead, with C. demersum, the growth of S. obliquus was not inhibited, but the co-cultivated M. aeruginosa was eliminated in a short time. Combined with the historical data and laboratory experiments, it was indicated that the submerged plants might play important roles in the dominance of the non-toxic group J in the historical succession. Consequently, the introduction of the submerged plant such as C. demersum might alter the dominant phytoplankton functional groups from M to J and benefit the restoration of the eutrophic lake. PMID:25108726

  16. Biomass Vanillin-Derived Polymeric Microspheres Containing Functional Aldehyde Groups: Preparation, Characterization, and Application as Adsorbent.

    PubMed

    Zhang, Huanyu; Yong, Xueyong; Zhou, Jinyong; Deng, Jianping; Wu, Youping

    2016-02-01

    The contribution reports the first polymeric microspheres derived from a biomass, vanillin. It reacted with methacryloyl chloride, providing monomer vanillin methacrylate (VMA), which underwent suspension polymerization in aqueous media and yielded microspheres in high yield (>90 wt %). By controlling the N2 bubbling mode and by optimizing the cosolvent for dissolving the solid monomer, the microspheres were endowed with surface pores, demonstrated by SEM images and mercury intrusion porosimetry measurement. Taking advantage of the reactive aldehyde groups, the microspheres further reacted with glycine, thereby leading to a novel type of Schiff-base chelating material. The functionalized microspheres demonstrated remarkable adsorption toward Cu(2+) (maximum, 135 mg/g) which was taken as representative for metal ions. The present study provides an unprecedented class of biobased polymeric microspheres showing large potentials as adsorbents in wastewater treatment. Also importantly, the reactive aldehyde groups may enable the microspheres to be used as novel materials for immobilizing biomacromolecules, e.g. enzymes. PMID:26752344

  17. Detecting Functional Groups of Arabidopsis Mutants by Metabolic Profiling and Evaluation of Pleiotropic Responses

    PubMed Central

    Hofmann, Jörg; Börnke, Frederik; Schmiedl, Alfred; Kleine, Tatjana; Sonnewald, Uwe

    2011-01-01

    Metabolic profiles and fingerprints of Arabidopsis thaliana plants with various defects in plastidic sugar metabolism or photosynthesis were analyzed to elucidate if the genetic mutations can be traced by comparing their metabolic status. Using a platform of chromatographic and spectrometric tools data from untargeted full MS scans as well as from selected metabolites including major carbohydrates, phosphorylated intermediates, carboxylates, free amino acids, major antioxidants, and plastidic pigments were evaluated. Our key observations are that by multivariate statistical analysis each mutant can be separated by a unique metabolic signature. Closely related mutants come close. Thus metabolic profiles of sugar mutants are different but more similar than those of photosynthesis mutants. All mutants show pleiotropic responses mirrored in their metabolic status. These pleiotropic responses are typical and can be used for separating and grouping of the mutants. Our findings show that metabolite fingerprints can be taken to classify mutants and hence may be used to sort genes into functional groups. PMID:22639613

  18. Multi-Walled Carbon Nanotube Functionalization by Radical Addition Using Hydroxymethylene Groups.

    PubMed

    Rodríguez-Jiménez, Rubén; Alonso-Núñez, Gabriel; Paraguay-Delgado, Francisco; Espinoza-Gómez, Heriberto; Vélez-López, Ernesto; Rogel-Hernández, Eduardo

    2016-01-01

    Synthetic methodology and characterization of multi-walled carbon nanotubes (MWCNTs) function- alized with hydroxymethylene groups are reported. The MWCNTs were synthesized by the spray pyrolysis technique using toluene as carbon source and ferrocene as catalyst. Hydroxymethylation of MWCNTs was carried out by methanol using benzoyl peroxide (BPO) at different quantities (300 to 900 mg); the optimum BPO quantity was 300 mg. The resulting materials were characterized by FT-IR, Raman Spectroscopy, Thermal Gravimetric Analysis (TGA) and Transmission Electron Microscopy (TEM). The presence of the hydroxymethylene group on the MWCNTs surface was demonstrated by FT-IR, Raman Spectroscopy, TGA, EDS, TEM and Mass Spectrometry. The func- tionalized MWCNTs were not damaged by this methodology. PMID:27398563

  19. Algorithmic derivation of functional renormalization group equations and Dyson-Schwinger equations

    NASA Astrophysics Data System (ADS)

    Huber, Markus Q.; Braun, Jens

    2012-06-01

    We present the Mathematica application DoFun which allows to derive Dyson-Schwinger equations and renormalization group flow equations for n-point functions in a simple manner. DoFun offers several tools which considerably simplify the derivation of these equations from a given physical action. We discuss the application of DoFun by means of two different types of quantum field theories, namely a bosonic O(N) theory and the Gross-Neveu model. Program summaryProgram title:DoFun Catalogue identifier: AELN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 35 506 No. of bytes in distributed program, including test data, etc.: 571 837 Distribution format: tar.gz Programming language: Mathematica 7 and higher Computer: PCs and workstations Operating system: All on which Mathematica is available (Windows, Unix, MacOS) Classification: 11.1, 11.4, 11.5, 11.6 Nature of problem: Derivation of functional renormalization group equations and Dyson-Schwinger equations from the action of a given theory. Solution method: Implementation of an algorithm to derive functional renormalization group and Dyson-Schwinger equations. Unusual features: The results can be plotted as Feynman diagrams in Mathematica. The output is compatible with the syntax of many other programs and is therefore suitable for further (algebraic) computations. Running time: Seconds to minutes

  20. Acidity of the amidoxime functional group in aqueous solution. A combined experimental and computational study

    SciTech Connect

    Mehio, Nada; Lashely, Mark A.; Nugent, Joseph W.; Tucker, Lyndsay; Correia, Bruna; Do-Thanh, Chi-Linh; Dai, Sheng; Hancock, Robert D.; Bryantsev, Vyacheslav S.

    2015-01-26

    Poly(acrylamidoxime) adsorbents are often invoked in discussions of mining uranium from seawater. It has been demonstrated repeatedly in the literature that the success of these materials is due to the amidoxime functional group. While the amidoxime-uranyl chelation mode has been established, a number of essential binding constants remain unclear. This is largely due to the wide range of conflicting pKa values that have been reported for the amidoxime functional group in the literature. To resolve this existing controversy we investigated the pKa values of the amidoxime functional group using a combination of experimental and computational methods. Experimentally, we used spectroscopic titrations to measure the pKa values of representative amidoximes, acetamidoxime and benzamidoxime. Computationally, we report on the performance of several protocols for predicting the pKa values of aqueous oxoacids. Calculations carried out at the MP2 or M06-2X levels of theory combined with solvent effects calculated using the SMD model provide the best overall performance with a mean absolute error of 0.33 pKa units and 0.35 pKa units, respectively, and a root mean square deviation of 0.46 pKa units and 0.45 pKa units, respectively. Finally, we employ our two best methods to predict the pKa values of promising, uncharacterized amidoxime ligands. Hence, our study provides a convenient means for screening suitable amidoxime monomers for future generations of poly(acrylamidoxime) adsorbents used to mine uranium from seawater.

  1. Acidity of the amidoxime functional group in aqueous solution. A combined experimental and computational study

    DOE PAGESBeta

    Mehio, Nada; Lashely, Mark A.; Nugent, Joseph W.; Tucker, Lyndsay; Correia, Bruna; Do-Thanh, Chi-Linh; Dai, Sheng; Hancock, Robert D.; Bryantsev, Vyacheslav S.

    2015-01-26

    Poly(acrylamidoxime) adsorbents are often invoked in discussions of mining uranium from seawater. It has been demonstrated repeatedly in the literature that the success of these materials is due to the amidoxime functional group. While the amidoxime-uranyl chelation mode has been established, a number of essential binding constants remain unclear. This is largely due to the wide range of conflicting pKa values that have been reported for the amidoxime functional group in the literature. To resolve this existing controversy we investigated the pKa values of the amidoxime functional group using a combination of experimental and computational methods. Experimentally, we used spectroscopicmore » titrations to measure the pKa values of representative amidoximes, acetamidoxime and benzamidoxime. Computationally, we report on the performance of several protocols for predicting the pKa values of aqueous oxoacids. Calculations carried out at the MP2 or M06-2X levels of theory combined with solvent effects calculated using the SMD model provide the best overall performance with a mean absolute error of 0.33 pKa units and 0.35 pKa units, respectively, and a root mean square deviation of 0.46 pKa units and 0.45 pKa units, respectively. Finally, we employ our two best methods to predict the pKa values of promising, uncharacterized amidoxime ligands. Hence, our study provides a convenient means for screening suitable amidoxime monomers for future generations of poly(acrylamidoxime) adsorbents used to mine uranium from seawater.« less

  2. Ecological Significance of a Geomorphic Stream Classification: Species and Functional Group Composition of Riparian Plant Communities

    NASA Astrophysics Data System (ADS)

    Shaw, J. R.; Cooper, D. J.

    2014-12-01

    We tested the ecological significance of a geomorphic classification of Sonoran Desert ephemeral stream channels based on channel plan-form, degree of lateral confinement, and boundary material composition. This typology has been shown to discriminate among channel geometry and hydraulic characteristics for bedrock, bedrock with alluvium, incised alluvium, braided, and piedmont headwater channels. We examined stream reach-scale relationships of geomorphic stream types to the relative cover and density of perennial plant species and functional groups, and identified the dominant fluvial drivers, within riparian communities at 101 ephemeral stream reaches on the U.S. Army Yuma Proving Ground and Barry M. Goldwater Air Force Range in southwestern Arizona, USA. Nonparametric multivariate analysis of variance showed that species and functional group composition differed significantly among geomorphic stream types, both in terms of relative cover and density. Partitioning of among-site multivariate dissimilarity revealed that species compositional differences between stream types were caused largely by variation in the cover and density of the most common members of the regional flora. Distinctive functional group composition among reach types resulted from differences in the cover and density of drought-deciduous shrubs and subshrubs, evergreen trees and shrubs, and photosynthetic-stemmed trees. Comparison of environmental and biotic dissimilarity matrices highlighted the role of channel gradient as the dominant abiotic driver of riparian plant community composition, with stream channel elevation and width:depth providing additional explanatory power. Distinctive riparian plant community composition among the geomorphic stream types demonstrates the ecological significance of this a priori channel classification, and indicates its potential utility in understanding spatial patterns of ecological dynamics, sample stratification for process-based studies, and reference

  3. Quantifying Functional Group Interactions that Determine Urea Effects on Nucleic Acid Helix Formation

    PubMed Central

    Guinn, Emily J.; Schwinefus, Jeffrey J.; Cha, Hyo Keun; McDevitt, Joseph L.; Merker, Wolf E.; Ritzer, Ryan; Muth, Gregory W.; Engelsgjerd, Samuel W.; Mangold, Kathryn E.; Thompson, Perry J.; Kerins, Michael J.; Record, Thomas

    2013-01-01

    Urea destabilizes helical and folded conformations of nucleic acids and proteins, as well as protein-nucleic acid complexes. To understand these effects, extend previous characterizations of interactions of urea with protein functional groups, and thereby develop urea as a probe of conformational changes in protein and nucleic acid processes, we obtain chemical potential derivatives (μ23 = dμ2/dm3) quantifying interactions of urea (component 3) with nucleic acid bases, base analogs, nucleosides and nucleotide monophosphates (component 2) using osmometry and hexanol-water distribution assays. Dissection of these μ23 yields interaction potentials quantifying interactions of urea with unit surface areas of nucleic acid functional groups (heterocyclic aromatic ring, ring methyl, carbonyl and phosphate O, amino N, sugar (C,O)); urea interacts favorably with all these groups, relative to interactions with water. Interactions of urea with heterocyclic aromatic rings and attached methyl groups (as on thymine) are particularly favorable, as previously observed for urea-homocyclic aromatic ring interactions. Urea m-values determined for double helix formation by DNA dodecamers near 25°C are in the range 0.72 to 0.85 kcal mol−1 m−1 and exhibit little systematic dependence on nucleobase composition (17–42% GC). Interpretation of these results using the urea interaction potentials indicates that extensive (60–90%) stacking of nucleobases in the separated strands in the transition region is required to explain the m-value. Results for RNA and DNA dodecamers obtained at higher temperatures, and literature data, are consistent with this conclusion. This demonstrates the utility of urea as a quantitative probe of changes in surface area (ΔASA) in nucleic acid processes. PMID:23510511

  4. Functional gene group analysis indicates no role for heterotrimeric G proteins in cognitive ability.

    PubMed

    Hill, W David; de Leeuw, Christiaan; Davies, Gail; Liewald, David Cherry McLachlan; Payton, Anthony; Craig, Leone C A; Whalley, Lawrence J; Horan, Mike; Ollier, William; Starr, John M; Pendleton, Neil; Posthuma, Danielle; Bates, Timothy C; Deary, Ian J

    2014-01-01

    Previous functional gene group analyses implicated common single nucleotide polymorphisms (SNPs) in heterotrimeric G protein coding genes as being associated with differences in human intelligence. Here, we sought to replicate this finding using five independent cohorts of older adults including current IQ and childhood IQ, and using both gene- and SNP-based analytic strategies. No significant associations were found between variation in heterotrimeric G protein genes and intelligence in any cohort at either of the two time points. These results indicate that, whereas G protein systems are important in cognition, common genetic variation in these genes is unlikely to be a substantial influence on human intelligence differences. PMID:24626473

  5. Effects of Functional Groups and Sugar Composition of Quercetin Derivatives on Their Radical Scavenging Properties.

    PubMed

    Kato, Komei; Ninomiya, Masayuki; Tanaka, Kaori; Koketsu, Mamoru

    2016-07-22

    Quercetin derivatives are widespread in the plant kingdom and exhibit various biological actions. The aim of this study was to investigate the structure-activity relationships of quercetin derivatives, with a focus on the influence of functional groups and sugar composition on their antioxidant capacity. A series of quercetin derivatives were therefore prepared and assessed for their DPPH radical scavenging properties. Isoquercetin O-gallates were more potent radical scavengers than quercetin. The systematic analysis highlights the importance of the distribution of hydroxy substituents in isoquercetin O-gallates to their potency. PMID:27314621

  6. Functional renormalization group study of an 8-band model for the iron arsenides

    NASA Astrophysics Data System (ADS)

    Honerkamp, Carsten; Lichtenstein, Julian; Maier, Stefan A.; Platt, Christian; Thomale, Ronny; Andersen, Ole Krogh; Boeri, Lilia

    2014-03-01

    We investigate the superconducting pairing instabilities of eight-band models for 1111 iron arsenides. Using a functional renormalization group treatment, we determine how the critical energy scale for superconductivity depends on the electronic band structure. Most importantly, if we vary the parameters from values corresponding to LaFeAsO to SmFeAsO, the pairing scale is strongly enhanced, in accordance with the experimental observation. We analyze the reasons for this trend and compare the results of the eight-band approach to those found using five-band models.

  7. Functional groups in a single pteridosperm species: Variability and circumscription (Pennsylvanian, Nova Scotia, Canada)

    USGS Publications Warehouse

    Zodrow, E.L.; Mastalerz, Maria

    2007-01-01

    Multiple foliar specimens of the Late Pennsylvanian fossil pteridosperm [gymnosperm] Alethopteris zeilleri (Ragot) Wagner were collected from one restricted stratigraphical horizon in the Canadian Sydney Coalfield. Variability of functional-group distribution using FTIR technique was studied in compressions, adaxial versus abaxial cuticles, and in unseparated cuticles as a function of maceration time from 48 to 168??h. The results obtained document spectral variability that could be expected within specimens of one species. For example, CH2/CH3 and Al/ox ratios can differ by as much as 20% of the values. Moreover, the experiments performed confirm that by using a previously established maceration protocol, long maceration periods do not bias FTIR spectra in terms of oxygenation overprinting. The inference that this cuticle is robust, under the given diagenetic level, probably reflects a reassuring degree of chemical fidelity of the Pennsylvanian plant to support Carboniferous chemotaxonomic observations. ?? 2006 Elsevier B.V. All rights reserved.

  8. Functional renormalization group approach to the Yang-Lee edge singularity

    NASA Astrophysics Data System (ADS)

    An, X.; Mesterházy, D.; Stephanov, M. A.

    2016-07-01

    We determine the scaling properties of the Yang-Lee edge singularity as described by a one-component scalar field theory with imaginary cubic coupling, using the nonperturbative functional renormalization group in 3 ≤ d ≤ 6 Euclidean dimensions. We find very good agreement with high-temperature series data in d = 3 dimensions and compare our results to recent estimates of critical exponents obtained with the four-loop ɛ = 6 - d expansion and the conformal bootstrap. The relevance of operator insertions at the corresponding fixed point of the RG β functions is discussed and we estimate the error associated with O({partial}^4) truncations of the scale-dependent effective action.

  9. Block renormalization group in a formalism with lattice wavelets: Correlation function formulas for interacting fermions

    SciTech Connect

    Pereira, E.; Procacci, A.

    1997-03-01

    Searching for a general and technically simple multiscale formalism to treat interacting fermions, we develop a (Wilson{endash}Kadanoff) block renormalization group mechanism, which, due to the property of {open_quotes}orthogonality between scales,{close_quotes} establishes a trivial link between the correlation functions and the effective potential flow, leading to simple expressions for the generating and correlation functions. Everything is based on the existence of {open_quotes}special configurations{close_quotes} (lattice wavelets) for multiscale problems: using a simple linear change of variables relating the initial fields to these configurations, we establish the formalism. The algebraic formulas show a perfect parallel with those obtained for bosonic problems, considered in previous works. {copyright} 1997 Academic Press, Inc.

  10. Intracellular localization of a group II chaperonin indicates a membrane-related function

    NASA Technical Reports Server (NTRS)

    Trent, Jonathan D.; Kagawa, Hiromi K.; Paavola, Chad D.; McMillan, R. Andrew; Howard, Jeanie; Jahnke, Linda; Lavin, Colleen; Embaye, Tsegereda; Henze, Christopher E.

    2003-01-01

    Chaperonins are protein complexes that are believed to function as part of a protein folding system in the cytoplasm of the cell. We observed, however, that the group II chaperonins known as rosettasomes in the hyperthermophilic archaeon Sulfolobus shibatae, are not cytoplasmic but membrane associated. This association was observed in cultures grown at 60 degrees C and 76 degrees C or heat-shocked at 85 degrees C by using immunofluorescence microscopy and in thick sections of rapidly frozen cells grown at 76 degrees C by using immunogold electron microscopy. We observed that increased abundance of rosettasomes after heat shock correlated with decreased membrane permeability at lethal temperature (92 degrees C). This change in permeability was not seen in cells heat-shocked in the presence of the amino acid analogue azetidine 2-carboxylic acid, indicating functional protein synthesis influences permeability. Azetidine experiments also indicated that observed heat-induced changes in lipid composition in S. shibatae could not account for changes in membrane permeability. Rosettasomes purified from cultures grown at 60 degrees C and 76 degrees C or heat-shocked at 85 degrees C bind to liposomes made from either the bipolar tetraether lipids of Sulfolobus or a variety of artificial lipid mixtures. The presence of rosettasomes did not significantly change the transition temperature of liposomes, as indicated by differential scanning calorimetry, or the proton permeability of liposomes, as indicated by pyranine fluorescence. We propose that these group II chaperonins function as a structural element in the natural membrane based on their intracellular location, the correlation between their functional abundance and membrane permeability, and their potential distribution on the membrane surface.

  11. Intracellular localization of a group II chaperonin indicates a membrane-related function

    PubMed Central

    Trent, Jonathan D.; Kagawa, Hiromi K.; Paavola, Chad D.; McMillan, R. Andrew; Howard, Jeanie; Jahnke, Linda; Lavin, Colleen; Embaye, Tsegereda; Henze, Christopher E.

    2003-01-01

    Chaperonins are protein complexes that are believed to function as part of a protein folding system in the cytoplasm of the cell. We observed, however, that the group II chaperonins known as rosettasomes in the hyperthermophilic archaeon Sulfolobus shibatae, are not cytoplasmic but membrane associated. This association was observed in cultures grown at 60°C and 76°C or heat-shocked at 85°C by using immunofluorescence microscopy and in thick sections of rapidly frozen cells grown at 76°C by using immunogold electron microscopy. We observed that increased abundance of rosettasomes after heat shock correlated with decreased membrane permeability at lethal temperature (92°C). This change in permeability was not seen in cells heat-shocked in the presence of the amino acid analogue azetidine 2-carboxylic acid, indicating functional protein synthesis influences permeability. Azetidine experiments also indicated that observed heat-induced changes in lipid composition in S. shibatae could not account for changes in membrane permeability. Rosettasomes purified from cultures grown at 60°C and 76°C or heat-shocked at 85°C bind to liposomes made from either the bipolar tetraether lipids of Sulfolobus or a variety of artificial lipid mixtures. The presence of rosettasomes did not significantly change the transition temperature of liposomes, as indicated by differential scanning calorimetry, or the proton permeability of liposomes, as indicated by pyranine fluorescence. We propose that these group II chaperonins function as a structural element in the natural membrane based on their intracellular location, the correlation between their functional abundance and membrane permeability, and their potential distribution on the membrane surface. PMID:14673104

  12. Nitrogen niches revealed through species and functional group removal in a boreal shrub community.

    PubMed

    Gundale, Michael J; Hyodo, Fujio; Nilsson, Marie-Charlotte; Wardle, David A

    2012-07-01

    Most theories attempting to explain the coexistence of species in local communities make fundamental assumptions regarding whether neighbors exhibit competitive, neutral, or positive resource-use interactions; however, few long-term data from naturally assembled plant communities exist to test these assumptions. We utilized a 13-year experiment consisting of factorial removal of three shrub species (Vaccinium myrtillus, V. vitis-idaea, and Empetrum hermaphroditum) and factorial removal of two functional groups (tree roots and feather mosses) to assess how neighbors affect N acquisition and growth of each of the three shrub species. The removal plots were established on each of 30 lake islands in northern Sweden that form a natural gradient of resource availability. We tested the hypotheses that: (1) the presence of functionally similar neighbors would reduce shrub N acquisition through competition for a shared N resource; (2) the removal of functional groups would affect shrub N acquisition by altering the breadth of their niches; and (3) soil fertility would influence the effects of neighbor removals. We found that the removal of functionally similar neighbors (i.e., other shrub species) usually resulted in higher biomass and biomass N, with the strength of these effects varying strongly with site fertility. Shrub species removals never resulted in altered stable N isotope ratios (delta(15)N), suggesting that the niche breadth of the three shrubs was unaffected by the presence of neighboring shrub species. In the functional group removal experiment, we found positive effects of feather moss removal on V. myrtillus biomass and biomass N, and negative effects on E. hermaphrotium N concentration and V. vitis-idaea biomass and biomass N. Tree root removal also caused a significant shift in foliar delta(15)N of V. myrtillus and altered the delta(15)N, biomass, and biomass N of E. hermaphroditum. Collectively, these results show that the resource acquisition and niche

  13. Effect of functional groups on the crystallization of ferric oxides/oxyhydroxides in suspension environment

    NASA Astrophysics Data System (ADS)

    Zhou, Qiong; Albert, Olga; Deng, Hua; Yu, Xiao-Long; Cao, Yang; Li, Jian-Bao; Huang, Xin

    2012-12-01

    This paper investigated the effects of five kinds of Au surfaces terminated with and without functional groups on the crystallization of ferric oxides/oxyhydroxides in the suspension condition. Self-assembled monolayers (SAMs) were used to create hydroxyl (-OH), carboxyl (-COOH), amine (-NH2) and methyl (-CH3) functionalized surfaces, which proved to be of the same surface density. The immersion time of substrates in the Fe(OH)3 suspension was divided into two time portions. During the first period of 2 h, few ferric oxide/oxyhydroxide was deposited except that ɛ-Fe2O3 was detected on -NH2 surface. Crystallization for 10 h evidenced more kinds of iron compounds on the functional surfaces. Goethite and maghemite were noticed on four functional surfaces, and maghemite also grew on Au surface. Deposition of ɛ-Fe2O3 was found on -OH surface, while the growth of orthorhombic and hexagon FeOOH were indicated on -NH2 surface. Considering the wide existence of iron compounds in nature, our investigation is a precedent work to the study of iron biomineralization in the suspension area.

  14. THE DARK MATTER HALO CONCENTRATION AND STELLAR INITIAL MASS FUNCTION OF A CASSOWARY GROUP

    SciTech Connect

    Deason, A. J.; Auger, M. W.; Belokurov, V.; Evans, N. W.

    2013-08-10

    We exploit the group environment of the CAmbridge Sloan Survey Of Wide ARcs in the skY z = 0.3 lens J2158+0257 to measure the group dynamical mass as a complement to the central dynamical and lensing mass constraints. Follow-up spectroscopy of candidate group members is performed using VLT/FORS2. From the resulting N = 21 confirmed members, we measure the group dynamical mass by calibrating an analytic tracer mass estimator with cosmological simulations. The luminosity-weighted line-of-sight velocity dispersion and the Einstein radius of the lens are used as mass probes in the inner regions of the galaxy. Combining these three observational probes allows us to independently constrain the mass and concentration of the dark matter halo, in addition to the total stellar mass of the central galaxy. We find a dark matter halo in remarkably good agreement with simulations (log{sub 10} M{sub 200}/M{sub Sun} = 14.2 {+-} 0.2, c{sub 200}= 4.4{sup +1.6}{sub -1.4}) and a stellar mass-to-light ratio which favors a Salpeter initial mass function ((M/L)* = 5.7 {+-} 1.2). Our measurement of a normal halo concentration suggests that there is no discrepancy between simulations and observations at the group mass scale. This is in contrast to the cluster mass scale for which a number of studies have claimed over-concentrated halos. While the halo mass is robustly determined, and the halo concentration is not significantly affected by systematics, the resulting stellar mass-to-light ratio is sensitive to the choice of stellar parameters, such as density profile and velocity anisotropy.

  15. Control of Surface Functional Groups on Pertechntate Sorption on Activated Carbon

    SciTech Connect

    Y. Wang; H. Gao; R. Yeredla; H. Xu; M. Abrecht; G.D. Stasio

    2006-07-05

    {sup 99}Tc is highly soluble and poorly adsorbed by natural materials under oxidizing conditions, thus being of particular concern for radioactive waste disposal. Activated carbon can potentially be used as an adsorbent for removing Tc from aqueous solutions. We have tested six commercial activated carbon materials for their capabilities for sorption of pertechnetate (TcO{sub 4}{sup -}). The tested materials can be grouped into two distinct types: Type I materials have high sorption capabilities with the distribution coefficients (K{sub d}) varying from 9.5 x 10{sup 5} to 3.2 x 10{sup 3} mL/g as the pH changes from 4.5 to 9.5, whereas type II materials have relatively low sorption capabilities with K{sub d} remaining more or less constant (1.1 x 10{sup 3} - 1.8 x 10{sup 3} mL/g) over a similar pH range. The difference in sorption behavior between the two types of materials is attributed to the distribution of surface functional groups. The predominant surface groups are identified to be carboxylic and phenolic groups. The carboxylic group can be further divided into three subgroups A, B, and C in the order of increasing acidity. The high sorption capabilities of type I materials are found to be caused by the presence of a large fraction of carboxylic subgroups A and B, while the low sorption capabilities of type II materials are due to the exclusive presence of phenolic and carboxylic subgroup C. Therefore, the performance of activated carbon for removing TcO{sub 4}{sup -} can be improved by enhancing the formation of carboxylic subgroups A and B during material processing.

  16. Trophic links between functional groups of arable plants and beetles are stable at a national scale.

    PubMed

    Brooks, David R; Storkey, Jonathan; Clark, Suzanne J; Firbank, Les G; Petit, Sandrine; Woiwod, Ian P

    2012-01-01

    1. There is an urgent need to accurately model how environmental change affects the wide-scale functioning of ecosystems, but advances are hindered by a lack of knowledge of how trophic levels are linked across space. It is unclear which theoretical approach to take to improve modelling of such interactions, but evidence is gathering that linking species responses to their functional traits can increase understanding of ecosystem dynamics. Currently, there are no quantitative studies testing how this approach might improve models of multiple, trophically interacting species, at wide spatial scales. 2. Arable weeds play a foundational role in linking food webs, providing resources for many taxa, including carabid beetles that feed on their seeds and weed-associated invertebrate prey. Here, we model associations between weeds and carabids across farmland in Great Britain (GB), to test the hypothesis that wide-scale trophic links between these groups are structured by their species functional traits. 3. A network of c. 250 arable fields, covering four crops and most lowland areas of GB, was sampled for weed, carabid and invertebrate taxa over 3 years. Data sets of these groups were closely matched in time and space, and each contained numerous species with a range of eco-physiological traits. The consistency of trophic linkages between multiple taxa sharing functional traits was tested within multivariate and log-linear models. 4. Robust links were established between the functional traits of taxa and their trophic interactions. Autumn-germinating, small-seeded weeds were associated with smaller, spring-breeding carabids, more specialised in seed feeding, whereas spring-germinating, large-seeded weeds were associated with a range of larger, autumn-breeding omnivorous carabids. These relationships were strong and dynamic, being independent of changes in invertebrate food resources and consistent across sample dates, crops and regions of GB. 5. We conclude that, in at

  17. Existence of ultrafine crevices and functional groups along the edge surfaces of graphitized thermal carbon black.

    PubMed

    Zeng, Yonghong; Do, D D; Nicholson, D

    2015-04-14

    Adsorption of different gases on graphitized thermal carbon black (GTCB) has been studied with a new molecular model to examine the consequences of micropore crevices and functional groups at the junctions between adjacent basal planes. Adsorption was simulated in the Grand Canonical Monte Carlo ensemble and the theoretical Henry constants were calculated by Monte Carlo volume integration over the Boltzmann factor of the solid-fluid potential. The simulation results are in good agreement with high-resolution experimental isotherms for argon on mineralogical graphite measured by Lopez-Gonzalez et al.1 From detailed inspection of the argon isotherms at extremely low coverages, we find two distinct Henry law regions, separated by a plateau (suggesting saturation of the stronger sites) that spans over a few decades of pressure. The first Henry law region is attributed to adsorption in the ultrafine crevices at the junctions between two adjacent basal planes, and the second region corresponds to adsorption on the basal plane, as confirmed by the theoretical Henry constant. The simulated isosteric heat and snapshots of molecular configurations show that argon adsorbs preferentially in the ultrafine crevices where there is a deep potential well due to overlap from the opposite pore walls. Similar behavior was found for other nonassociating fluids (Ar, N2, and CO2); however, for associating fluids (NH3 and H2O), the strong sites for adsorption and nucleation come from the combined effects of functional groups and ultrafine crevices, since the latter cannot alone account for the observed adsorption. PMID:25797845

  18. Acidity of the amidoxime functional group in aqueous solution: a combined experimental and computational study.

    PubMed

    Mehio, Nada; Lashely, Mark A; Nugent, Joseph W; Tucker, Lyndsay; Correia, Bruna; Do-Thanh, Chi-Linh; Dai, Sheng; Hancock, Robert D; Bryantsev, Vyacheslav S

    2015-02-26

    Poly(acrylamidoxime) adsorbents are often invoked in discussions of mining uranium from seawater. While the amidoxime-uranyl chelation mode has been established, a number of essential binding constants remain unclear. This is largely due to the wide range of conflicting pK(a) values that have been reported for the amidoxime functional group. To resolve this existing controversy we investigated the pK(a) values of the amidoxime functional group using a combination of experimental and computational methods. Experimentally, we used spectroscopic titrations to measure the pK(a) values of representative amidoximes, acetamidoxime, and benzamidoxime. Computationally, we report on the performance of several protocols for predicting the pK(a) values of aqueous oxoacids. Calculations carried out at the MP2 or M06-2X levels of theory combined with solvent effects calculated using the SMD model provide the best overall performance, with a root-mean-square deviation of 0.46 pK(a) units and 0.45 pK(a) units, respectively. Finally, we employ our two best methods to predict the pK(a) values of promising, uncharacterized amidoxime ligands, which provides a convenient means for screening suitable amidoxime monomers for future generations of poly(acrylamidoxime) adsorbents. PMID:25621618

  19. Voluntary leadership roles in religious groups and rates of change in functional status during older adulthood.

    PubMed

    Hayward, R David; Krause, Neal

    2014-06-01

    Linear growth curve modeling was used to compare rates of change in functional status between three groups of older adults: Individuals holding voluntary lay leadership positions in a church, regular church attenders who were not leaders, and those not regularly attending church. Functional status was tracked longitudinally over a 4-year period in a national sample of 1,152 Black and White older adults whose religious backgrounds were either Christian or unaffiliated. Leaders had significantly slower trajectories of increase in both the number of physical impairments and the severity of those impairments. Although regular church attenders who were not leaders had lower mean levels of impairment on both measures, compared with those not regularly attending church, the two groups of non-leaders did not differ from one another in their rates of impairment increase. Leadership roles may contribute to longer maintenance of physical ability in late life, and opportunities for voluntary leadership may help account for some of the health benefits of religious participation. PMID:23606309

  20. Photoluminescence of oxygen vacancies and hydroxyl group surface functionalized SnO2 nanoparticles.

    PubMed

    Bonu, Venkataramana; Das, Arindam; Amirthapandian, S; Dhara, Sandip; Tyagi, Ashok Kumar

    2015-04-21

    We report, for the first time, the luminescence property of the hydroxyl group surface functionalized quantum dots (QDs) and nanoparticles (NPs) of SnO2 using low energy excitations of 2.54 eV (488 nm) and 2.42 eV (514.5 nm). This luminescence is in addition to generally observed luminescence from 'O' defects. The as-prepared SnO2 QDs are annealed at different temperatures under ambient conditions to create NPs with varying sizes. Subsequently, the average size of the NPs is calculated from the acoustic vibrations observed at low frequencies in the Raman spectra and by the transmission electron microscopy measurements. Detailed photoluminescence studies with 3.815 eV (325 nm) excitation reveal the nature of in-plane and bridging 'O' vacancies as well as adsorption and desorption occurring at different annealing temperatures. X-ray photoelectron spectroscopy studies also support this observation. The defect level related to the surface -OH functional groups shows a broad luminescence peak at around 1.96 eV in SnO2 NPs which is elaborated using temperature dependent studies. PMID:25774472

  1. Adsorption of amino acids and glucose by sediments of Resurrection Bay, Alaska, USA: Functional group effects

    NASA Astrophysics Data System (ADS)

    Henrichs, Susan M.; Sugai, Susan F.

    1993-02-01

    The adsorption of amino acids and glucose was investigated in sediments from Resurrection Bay, Alaska. Adsorption of the basic amino acid lysine was greater than adsorption of glutamic acid, alanine, leucine, or glucose. Formaldehyde and heat treatments were used to separate adsorption from biological uptake, but can alter adsorption significantly; formaldehyde treatment, followed by a seawater rinse, was the most satisfactory. Much of the rapid amino acid adsorption by these sediments was due to the formation of ionic bonds, since adsorbed amino acids could be extracted using concentrated solutions of amino acid, cesium chloride, sodium citrate, ammonium chloride, or sodium acetate. However, most amino acid adsorption was not reversible by ion exchange solutions, indicating that additional processes or chemical reactions occur which result in irreversible binding to sediment. Consistent with literature reports of the negative surface charge of marine particulate matter, lysine (with a net positive charge) was adsorbed to the greatest extent and had the largest cation-exchangeable adsorption. However, negatively charged amino acid functional groups also influenced adsorption. Chemical modification of sediments with reagents reactive with aldehydes decreased lysine adsorption. This suggests that reactive functional groups of sediment organic matter contribute to adsorption, consistent with a melanoidintype reaction. An estimate of the rate of amino acid adsorption indicates that adsorption could produce a significant amount of the total refractory sediment organic nitrogen.

  2. Solubility and crystallizability: facile access to functionalized π-conjugated compounds with chlorendylimide protecting groups.

    PubMed

    Gebers, Jan; Rolland, Damien; Marty, Roman; Suàrez, Stéphane; Cervini, Luca; Scopelliti, Rosario; Brauer, Jan Cornelius; Frauenrath, Holger

    2015-01-19

    Functional π-conjugated molecules are relevant for the preparation of new organic electronic materials with improved performance. However, their synthesis is often rendered difficult by their inherently low solubility, and the permanent attachment of solubilizing groups may change the properties of the material. Here, we introduced the chlorendylimidyl moiety as a new temporary protecting group for the straightforward large-scale synthesis of protected quarter-, sexi-, octathiophene, and perylene bisimide diamine and dicarboxylic acid derivatives. The obtained chlorendylimides and chlorendylimidyl active esters were highly soluble in organic solvents, and optical spectroscopy confirmed the low tendency of the compounds to aggregate in solution. At the same time, they could be conveniently purified by recrystallization or precipitation. Single-crystal X-ray structures obtained for most compounds showed supramolecular motifs highlighting the role of the rigid, polychlorinated chlorendyl moieties in their crystallization. The obtained protected diamine and dicarboxylic acid derivatives were easily deprotected and converted into various amide-substituted oligothiophenes and perylene bisimides that are of interest as new functional materials for organic electronic thin film or nanowire devices. PMID:25427947

  3. Assessing physiological responses of dune forest functional groups to changing water availability: from Tropics to Mediterranean.

    NASA Astrophysics Data System (ADS)

    Antunes, Cristina; Lo Cascio, Mauro; Correia, Otília; Vieira, Simone; Cruz Diaz Barradas, Maria; Zunzunegui, Maria; Ramos, Margarida; João Pereira, Maria; Máguas, Cristina

    2014-05-01

    Alterations in water availability are important to vegetation as can produce dramatic changes in plant communities, on physiological performance or survival of plant species. Particularly, groundwater lowering and surface water diversions will affect vulnerable coastal dune forests, ecosystems particularly sensitive to groundwater limitation. Reduction of water tables can prevent the plants from having access to one of their key water sources and inevitably affect groundwater-dependent species. The additional impact of drought due to climatic change on groundwater-dependent ecosystems has become of increasing concern since it aggravates groundwater reduction impacts with consequent uncertainties about how vegetation will respond over the short and long term. Sand dune plant communities encompass a diverse number of species that differ widely in root depth, tolerance to drought and capacity to shift between seasonal varying water sources. Plant functional groups may be affected by water distribution and availability differently. The high ecological diversity of sand dune forests, characterized by sandy soils, well or poorly drained, poor in nutrients and with different levels of salinity, can occur in different climatic regions of the globe. Such is the case of Tropical, Meso-mediterranean and Mediterranean areas, where future climate change is predicted to change water availability. Analyses of the relative natural abundances of stable isotopes of carbon (13C/12C) and oxygen (18O/16O) have been used across a wide range of scales, contributing to our understanding of plant ecology and interactions. This approach can show important temporal and spatial changes in utilization of different water sources by vegetation. Accordingly, the core idea of this work is to evaluate, along a climatic gradient, the responses and capacity of different coastal plant communities to adapt to changing water availability. This large-climatic-scale study, covering Brazil, Portugal and

  4. Tailoring the mass distribution and functional group density of dimethylsiloxane-based films by thermal evaporation

    NASA Astrophysics Data System (ADS)

    Töpper, Tino; Lörcher, Samuel; Weiss, Florian; Müller, Bert

    2016-05-01

    The tailoring of molecular weight distribution and the functional group density of vinyl-terminated polydimethylsiloxane (PDMS) by molecular beam deposition is demonstrated herein. Thermally evaporated PDMS and its residue are characterized using gel permeation chromatography and nuclear magnetic resonance. Thermal fragmentation of vinyl groups occurs for evaporation temperatures above 487 K (214 °C). At a background pressure of 10-6 mbar, the maximum molecular weight distribution is adjusted from (700 ± 100) g/mol to (6100 ± 100) g/mol with a polydispersity index of 1.06 ± 0.02. The content of vinyl-termination per repeating unit of PDMS is tailored from (2.8 ± 0.2)% to (5.6 ± 0.1)%. Molecular weights of vinyl-terminated PDMS evaporated at temperatures above 388 K (115 °C) correspond to those attributed to trimethyl-terminated PDMS. Side groups of linear PDMS dominate intermolecular interactions and vapor pressure.

  5. In situ synchrotron IR study relating temperature and heating rate to surface functional group changes in biomass.

    PubMed

    Kirtania, Kawnish; Tanner, Joanne; Kabir, Kazi Bayzid; Rajendran, Sharmen; Bhattacharya, Sankar

    2014-01-01

    Three types of woody biomass were investigated under pyrolysis condition to observe the change in the surface functional groups by Fourier transform infrared (FTIR) technique with increasing temperature under two different (5 and 150°C/min) heating rates. The experiments were carried out in situ in the infrared microscopy beamline (IRM) of the Australian Synchrotron. The capability of the beamline made it possible to focus on single particles to obtain low noise measurements without mixing with KBr. At lower heating rate, the surface functional groups were completely removed by 550°C. In case of higher heating rate, a delay was observed in losing the functional groups. Even at a high temperature, significant number of functional groups was retained after the higher heating rate experiments. This implies that at considerably high heating rates typical of industrial reactors, more functional groups will remain on the surface. PMID:24189382

  6. Group social skills interventions for adults with high-functioning autism spectrum disorders: A systematic review.

    PubMed

    Spain, Debbie; Blainey, Sarah H

    2015-10-01

    Autism spectrum disorders are characterised by impairments in communication and social interaction. Social skills interventions have been found to ameliorate socio-communication deficits in children and adolescents with autism spectrum disorders. Little is known about the effectiveness of social skills interventions for adults with high-functioning autism spectrum disorders (hf-ASD) - a clinical population who can present with more subtle core deficits, but comparable levels of impairment and secondary difficulties. A systematic review was undertaken to investigate the effectiveness of social skills interventions for adults with high-functioning autism spectrum disorders. Five studies met the pre-specified review inclusion criteria: two quasi-experimental comparative trials and three single-arm interventions. There was a degree of variation in the structure, duration and content of the social skills interventions delivered, as well as several methodological limitations associated with included studies. Nevertheless, narrative analysis tentatively indicates that group social skills interventions may be effective for enhancing social knowledge and understanding, improving social functioning, reducing loneliness and potentially alleviating co-morbid psychiatric symptoms. PMID:26045543

  7. IL-12 drives functional plasticity of human group 2 innate lymphoid cells.

    PubMed

    Lim, Ai Ing; Menegatti, Silvia; Bustamante, Jacinta; Le Bourhis, Lionel; Allez, Matthieu; Rogge, Lars; Casanova, Jean-Laurent; Yssel, Hans; Di Santo, James P

    2016-04-01

    Group 2 innate lymphoid cells (ILC2) include IL-5- and IL-13-producing CRTh2(+)CD127(+)cells that are implicated in early protective immunity at mucosal surfaces. Whereas functional plasticity has been demonstrated for both human and mouse ILC3 subsets that can reversibly give rise to IFN-γ-producing ILC1, plasticity of human or mouse ILC2 has not been shown. Here, we analyze the phenotypic and functional heterogeneity of human peripheral blood ILC2. Although subsets of human CRTh2(+)ILC2 differentially express CD117 (c-kit receptor), some ILC2 surface phenotypes are unstable and can be modulated in vitro. Surprisingly, human IL-13(+)ILC2 can acquire the capacity to produce IFN-γ, thereby generating plastic ILC2. ILC2 cultures demonstrated that IFN-γ(+)ILC2 clones could be derived and were stably associated with increased T-BET expression. The inductive mechanism for ILC2 plasticity was mapped to the IL-12-IL-12R signaling pathway and was confirmed through analysis of patients with Mendelian susceptibility to mycobacterial disease due to IL-12Rβ1 deficiencies that failed to generate plastic ILC2. We also detected IL-13(+)IFN-γ(+)ILC2 ex vivo in intestinal samples from Crohn's disease patients. These results demonstrate cytokine production plasticity for human ILC2 and further suggest that environmental cues can dictate ILC phenotype and function for these tissue-resident innate effector cells. PMID:26976630

  8. Data-driven visualization and group analysis of multichannel EEG coherence with functional units.

    PubMed

    ten Caat, Michael; Maurits, Natasha M; Roerdink, Jos B T M

    2008-01-01

    A typical data-driven visualization of electroencephalography (EEG) coherence is a graph layout, with vertices representing electrodes and edges representing significant coherences between electrode signals. A drawback of this layout is its visual clutter for multichannel EEG. To reduce clutter, we define a functional unit (FU) as a data-driven region of interest (ROI). An FU is a spatially connected set of electrodes recording pairwise significantly coherent signals, represented in the coherence graph by a spatially connected clique. Earlier we presented two methods to detect FUs: a maximal clique based (MCB) method (time complexity O(3n/3), with n being the number of vertices) and a more efficient watershed based (WB) method (time complexity O (n2 log n)). To reduce the potential over-segmentation of the WB method, we introduce here an improved WB (IWB) method (time complexity O(n2 log n)). The IWB method merges basins representing FUs during the segmentation if they are spatially connected and if their union is a clique. The WB and IWB methods are both up to a factor of 100,000 faster than the MCB method for a typical multichannel setting with 128 EEG channels, thus making interactive visualization of multichannel EEG coherence possible. Results show that considering the MCB method as the gold standard, the difference between IWB and MCB FU maps is smaller than between WB and MCB FU maps. We also introduce two novel group maps for data-driven group analysis as extensions of the IWB method. First, the group mean coherence map preserves dominant features from a collection of individual FU maps. Second, the group FU size map visualizes the average FU size per electrode across a collection of individual FU maps. Finally, we employ an extensive case study to evaluate the IWB FU map and the two new group maps for data-driven group analysis. Results, in accordance with the conventional findings, indicate differences in EEG coherence between younger and older adults

  9. Studies on cyanobacterial extracellular polymeric substances: functional groups, calcite biomineralization and formation of capsular polymeric substances

    NASA Astrophysics Data System (ADS)

    Dittrich, M.; Sibler, S.; Matsko, N.

    2006-12-01

    Extracellular polymeric substances (EPS) of microbial origin are an important class of polymeric materials which have been involved in different processes such as biofilm development or mineral precipitation. Cyanobacteria have been known as potential EPS producers for a long time. Despite their ubiquitous distribution, there is still a great lack of knowledge concerning the diversity of EPS binding sites of different picocyanobacterial strains on the one hand and the specific components of EPS which are responsible for calcite precipitation and crystal morphology on the other hand. It is generally accepted that capsular extracellular polymeric substances are the main components of biofilm matrixes. In this context, it is important to understand under which conditions cyanobacteria produce surface polysaccharides. In a recent study, we characterized the binding sites of EPS of three unicellular autotrophic picocyanobacterial strains of the Synechococcus-type. Potentiometric titrations were conducted to determine different types of functional groups present at the various sites. Precipitation experiments with EPS of different strains allowed for estimating the potential of EPS to precipitate calcium carbonate and the impact of functional groups composition on crystal morphology. In order to clarify the conditions under which cyanobacteria formed capsular EPS, we performed growth experiments in nutrients medium with different phosphorus concentrations (0.4, 4.1, 8.2 and 41 mgP/l). Cyanobacterial cells produced capsular EPS under phosphorus concentrations of 0.4, 4.1 and 8.2 mgP/l, while no capsular EPS were observed for the highest P concentration (41 mgP/l). At this concentration, however, calcium rich storage products were detected in the cells. The results thus suggest that both extracellular and intracellular products are regulated through phosphorus concentrations in growth solutions. Titrations reveal five or six distinct sites on surfaces of picocyanobacterial

  10. Hydrated goethite (alpha-FeOOH) (100) interface structure: Ordered water and surface functional groups.

    SciTech Connect

    Ghose, S.K.; Waychunas, G.A.; Trainor, T.P.; Eng, P.J.

    2009-12-15

    Goethite({alpha}-FeOOH), an abundant and highly reactive iron oxyhydroxide mineral, has been the subject of numerous stud-ies of environmental interface reactivity. However, such studies have been hampered by the lack of experimental constraints on aqueous interface structure, and especially of the surface water molecular arrangements. Structural information of this type is crucial because reactivity is dictated by the nature of the surface functional groups and the structure or distribution of water and electrolyte at the solid-solution interface. In this study we have investigated the goethite(100) surface using surface diffraction techniques, and have determined the relaxed surface structure, the surface functional groups, and the three dimensional nature of two distinct sorbed water layers. The crystal truncation rod (CTR) results show that the interface structure consists of a double hydroxyl, double water terminated interface with significant atom relaxations. Further, the double hydroxyl terminated surface dominates with an 89% contribution having a chiral subdomain structure on the(100) cleavage faces. The proposed interface stoichiometry is ((H{sub 2}O)-(H{sub 2}O)-OH{sub 2}-OH-Fe-O-O-Fe-R) with two types of terminal hydroxyls; a bidentate (B-type) hydroxo group and a monodentate (A-type) aquo group. Using the bond-valence approach the protonation states of the terminal hydroxyls are predicted to be OH type (bidentate hydroxyl with oxygen coupled to two Fe{sup 3+} ions) and OH{sub 2} type (monodentate hydroxyl with oxygen tied to only one Fe{sup 3+}). A double layer three dimensional ordered water structure at the interface was determined from refinement of fits to the experimental data. Application of bond-valence constraints to the terminal hydroxyls with appropriate rotation of the water dipole moments allowed a plausible dipole orientation model as predicted. The structural results are discussed in terms of protonation and H-bonding at the interface

  11. Functional renormalization group analysis of the soft mode at the QCD critical point

    NASA Astrophysics Data System (ADS)

    Yokota, Takeru; Kunihiro, Teiji; Morita, Kenji

    2016-07-01

    We make an intensive investigation of the soft mode at the quantum chromodynamics (QCD) critical point on the basis of the functional renormalization group (FRG) method in the local potential approximation. We calculate the spectral functions ρ_{σ, π}(ω, p) in the scalar (σ) and pseudoscalar (π) channels beyond the random phase approximation in the quark-meson model. At finite baryon chemical potential μ with a finite quark mass, the baryon-number fluctuation is coupled to the scalar channel and the spectral function in the σ channel has a support not only in the time-like (ω > p) but also in the space-like (ω < p) regions, which correspond to the mesonic and the particle-hole phonon excitations, respectively. We find that the energy of the peak position of the latter becomes vanishingly small with the height being enhanced as the system approaches the QCD critical point, which is a manifestation of the fact that the phonon mode is the soft mode associated with the second-order transition at the QCD critical point, as has been suggested by some authors. Moreover, our extensive calculation of the spectral function in the (ω, p) plane enables us to see that the mesonic and phonon modes have the respective definite dispersion relations ω_{σ.ph}(p), and it turns out that ω_{σ}(p) crosses the light-cone line into the space-like region, and then eventually merges into the phonon mode as the system approaches the critical point more closely. This implies that the sigma-mesonic mode also becomes soft at the critical point. We also provide numerical stability conditions that are necessary for obtaining the accurate effective potential from the flow equation.

  12. Using multidimensional gas chromatography to group secondary organic aerosol species by functionality

    NASA Astrophysics Data System (ADS)

    Flores, Rosa M.; Doskey, Paul V.

    2014-10-01

    A carbon number-functionality grid (CNFG) for a complex mixture of secondary organic aerosol (SOA) precursors and oxidation products was developed from the theoretical retention index diagram of a multidimensional gas chromatographic (GC × 2GC) analysis of a mixture of SOA precursors and derivatized oxidation products. In the GC × 2GC analysis, comprehensive separation of the complex mixture was achieved by diverting the modulated effluent from a polar primary column into 2 polar secondary columns. Column stationary phases spanned the widest range of selectivity of commercially available GC analytic columns. In general, separation of the species by the polar primary column was by the number of carbon atoms in the molecule (when the homologous series of reference compounds was selected to have molecular volumes and functionalities similar to the target analytes) and the polar secondary columns provided additional separation according to functionality. An algebraic transformation of the Abraham solvation parameter model was used to estimate linear retention indices of solutes relative to elution of a homologous series of methyl diesters on the primary and secondary columns to develop the theoretical GC × 2GC retention diagram. Retention indices of many of the oxidation products of SOA precursors were estimated for derivatized forms of the solutes. The GC stationary phases selected for the primary column [(50%-Trifluoropropyl)-methylpolysiloxane] and secondary columns (90% Cyanopropyl Polysilphenylene-siloxane and Polyethylene Glycol in a Sol-Gel matrix) provided a theoretical separation of 33 SOA precursors and 98 derivatized oxidation products into 35 groups by molecular volume and functionality. Comprehensive analysis of extracts of vapor and aerosol samples containing semivolatile SOA precursors and oxidation products, respectively, is best accomplished by (1) separating the complex mixture of the vapor and underivatized aerosol extracts with a (50

  13. Functional group analysis in coal and on coal surfaces by NMR spectroscopy

    SciTech Connect

    Verkade, J.G.

    1989-10-01

    The reaction of Cl{ovr POCH{sub 2}CH{sub 2}O} (2) with moisture in pyridine extracts of Argonne standard coal samples has been found to give results comparable with the ASTM D3302 moisture analyses of these samples. Differences in the two sets of results are discussed. Some exceptionally large solvent effects on {sup 31}P chemical shifts of model compounds derivatized with 2 and 8 have been discovered. Initial experiments aimed at labile hydrogen functional group analysis of solid coal samples with 2 and Me{sub 2}N{ovr POCH{sub 2}CH{sub 2}O} (15) are described. 17 refs., 1 fig., 6 tabs.

  14. The nuts and bolts of pills and portions: the functions of a drug safety working group.

    PubMed

    Nath, Noleen S; Jones, Ellen H; Stride, Peter; Premaratne, Manuja; Thaker, Darshit; Lim, Ivan

    2011-11-01

    Hospitalised patients commonly experience adverse drug events (ADEs) and medication errors. Runciman reported that ADEs in hospitals account for 20% of reported adverse events and contribute to 27% of deaths where death followed an adverse event. Hughes recommends multidisciplinary hospital drug committees to assess performance and raise standards. The new Code of Conduct of the Medical Board of Australia recommends participation in systems for surveillance and monitoring of adverse events, and to improve patient safety. We describe the functions and role of a Drug Safety Working Group (DSWG) in a suburban hospital, which aims to audit and promote a culture of prescribing and medication administration that is prudent and cautious to minimise the risk of harm to patients. We believe that regular prescription monitoring and feedback to Resident Medical Officers (RMOs) improves medication management in our hospital. PMID:22126939

  15. Effect of weak impurities on electronic properties of graphene: Functional renormalization-group analysis

    NASA Astrophysics Data System (ADS)

    Katanin, A.

    2013-12-01

    We consider an effect of weak impurities on the electronic properties of graphene within the functional renormalization-group approach. The energy dependences of the electronic self-energy and density of states near the neutrality point are discussed. Depending on the symmetry of the impurities, the electronic damping Γ and density of states ρ can deviate substantially from those given by the self-consistent Born approximation. We investigate the crossover from the results of the self-consistent Born approximation, which are valid far from the neutrality point to the strong-coupling (diffusive) regime near the neutrality point. For impurities, which are diagonal in both valley and sublattice indices, we obtain a finite density of states at the Fermi level with values which are much bigger than the result of the self-consistent Born approximation.

  16. Differentiation and function of group 3 innate lymphoid cells, from embryo to adult.

    PubMed

    van de Pavert, Serge A; Vivier, Eric

    2016-01-01

    Group 3 innate lymphoid cells (ILC3) represent a heterogeneous population of cells that share the nuclear hormone receptor RORγt (retinoic acid receptor-related orphan receptor γt) as a master regulator for differentiation and function. ILC3 can be divided into two major subsets based on the cell surface expression of the natural cytotoxicity receptor (NCR), NKp46. A subset of NCR(-) ILC3 includes the previously known lymphoid-tissue inducer cells that are essential for the embryonic formation of peripheral lymph nodes and Peyer's patches. After birth, the NCR(-) and NCR(+) ILC3 contribute to the maintenance of health but also to inflammation in mucosal tissues. This review will describe the differentiation pathways of ILC3, their involvement in the development of the adaptive immune system and their role in the establishment and maintenance of gut immunity. PMID:26374472

  17. Role of functional groups in surface bonding of planar π-conjugated molecules

    NASA Astrophysics Data System (ADS)

    Bauer, Oliver; Mercurio, Giuseppe; Willenbockel, Martin; Reckien, Werner; Heinrich Schmitz, Christoph; Fiedler, Benjamin; Soubatch, Serguei; Bredow, Thomas; Tautz, Frank Stefan; Sokolowski, Moritz

    2012-12-01

    The trends in the bonding mechanism of 3,4,9,10-perylenetetracarboxylic acid dianhydride (PTCDA) to the Ag(111), Ag(100), and Ag(110) surfaces were analyzed on the basis of data obtained from x-ray standing waves and dispersion-corrected density functional theory. Of importance are the attractive local O-Ag bonds on the anhydride groups. They are the shorter, the more open the surface is, and lead even to partly repulsive interactions between the perylene core and the surface. In parallel, there is an increasing charge donation from the Ag surface into the π system of the PTCDA. This synergism explains the out-of-plane distortion of the adsorbed PTCDA and the surface buckling.

  18. Evidence for Functional Groupings of Vibrissae across the Rodent Mystacial Pad.

    PubMed

    Hobbs, Jennifer A; Towal, R Blythe; Hartmann, Mitra J Z

    2016-01-01

    During natural exploration, rats exhibit two particularly conspicuous vibrissal-mediated behaviors: they follow along walls, and "dab" their snouts on the ground at frequencies related to the whisking cycle. In general, the walls and ground may be located at any distance from, and at any orientation relative to, the rat's head, which raises the question of how the rat might determine the position and orientation of these surfaces. Previous studies have compellingly demonstrated that rats can accurately determine the horizontal angle at which a vibrissa first touches an object, and we therefore asked whether this parameter could provide the rat with information about the pitch, distance, and yaw of a surface relative to its head. We used a three-dimensional model of the whisker array to construct mappings between the horizontal angle of contact of each vibrissa and every possible (pitch, distance, and yaw) configuration of the head relative to a flat surface. The mappings revealed striking differences in the patterns of contact for vibrissae in different regions of the array. The exterior (A, D, E) rows provide information about the relative pitch of the surface regardless of distance. The interior (B, C) rows provide distance cues regardless of head pitch. Yaw is linearly correlated with the difference between the number of right and left whiskers touching the surface. Compared to the long reaches that whiskers can make to the side and below the rat, the reachable distance in front of the rat's nose is relatively small. We confirmed key predictions of these functional groupings in a behavioral experiment that monitored the contact patterns that the vibrissae made with a flat vertical surface. These results suggest that vibrissae in different regions of the array are not interchangeable sensors, but rather functionally grouped to acquire particular types of information about the environment. PMID:26745501

  19. The Utilization of Amide Groups To Expand and Functionalize Metal-Organic Frameworks Simultaneously.

    PubMed

    Lu, Zhiyong; Bai, Junfeng; Hang, Cheng; Meng, Fei; Liu, Wenlong; Pan, Yi; You, Xiaozeng

    2016-04-25

    A new stepwise ligand-elongation strategy by amide spacers is utilized to prepare isoreticularly high-porous metal-organic frameworks (MOFs), namely, quasi-mesoporous [Cu2 (PDBAD)(H2 O)]n (H4 PDBAD=5,5'-((4,4'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(benzoyl))bis(azanediyl))diisophthalic acid; NJU-Bai22: NJU-Bai for Nanjing University Bai's group), and mesoporous [Cu2 (PABAD)(H2 O)]n (H4 PABAD=5,5'-((4,4'-((4,4'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(benzoyl))bis (azanediyl))bis(benzoyl))bis(azanediyl))diisophthalic acid; NJU-Bai23). Compared with the prototypical MOF of [Cu2 (PDAD)(H2 O)]n (H4 PDAD=5,5'-(pyridine-3,5-dicarbonyl)bis(azanediyl)diisophthalic acid; NJU-Bai21, also termed as PCN-124), both MOFs exhibit almost the same CO2 adsorption enthalpy and CO2 selectivity values, and better capacity for CO2 storage under high pressure; these results make them promising candidate materials for CO2 capture and sequestration. Interestingly, this new method, in comparison with traditional strategies of using phenyl or triple-bond spacers, is easier and cheaper, resulting in a better ability to retain high CO2 affinity and selectivity in MOFs with large pores and high CO2 storage capacity. Additionally, it may lead to the high thermal stability of the MOFs and also their tolerance to water, which is related to the balance between the density of functional groups and pore sizes. Therefore, this strategy could provide new opportunities to explore more functionalized mesoporous MOFs with high performance. PMID:27031809

  20. Slug responses to grassland cutting and fertilizer application under plant functional group removal

    NASA Astrophysics Data System (ADS)

    Everwand, Georg; Scherber, Christoph; Tscharntke, Teja

    2013-04-01

    Current studies on trophic interactions in biodiversity experiments have largely relied on artificially sown gradients in plant diversity, but removal experiments with their more natural plant community composition are more realistic. Slugs are a major part of the invertebrate herbivore community, with some species being common pests in agriculture. We therefore investigated how strongly slugs are influenced by grassland management, plant biodiversity and composition. Here we analysed the effects of cutting frequency, fertilizer application and plant functional group composition on slug densities and their contribution to herbivory on Rumex acetosa in a removal experiment within a >100-year old grassland in Northern Germany. The experiment was laid out as a Latin rectangle with full factorial combinations of (i) plant functional group removal (3 levels) using herbicides, (ii) fertilizer application (2 levels) and (iii) cutting frequency (2 levels). The resulting 12 treatment combinations were replicated 6 times, resulting in 72 plots. We collected a total of 1020 individuals belonging to three species Arion distinctus (60.4% of individuals), Deroceras reticulatum (34.7%) and Arion lusitanicus (4.9%) using a cover board technique and additionally measured herbivore damage to R. acetosa. We found the highest slug abundance on plots with a low cutting frequency and high food resource availability (increased cover of forbs and taller vegetation). Fertilizer application had no significant effect on slug abundance, but caused higher herbivore damage to on R. acetosa, possibly as a result of increased tissue quality. The negative effect of higher cutting frequency on slug abundance was lowest in control plots with their naturally developed graminoid-forb communities (cutting reduced slug density by 6% in the control vs. 29% in herbicide plots). Our experiments therefore support the idea that more natural plant species compositions reduce the impact of disturbances (e

  1. Evidence for Functional Groupings of Vibrissae across the Rodent Mystacial Pad

    PubMed Central

    Hobbs, Jennifer A.; Towal, R. Blythe; Hartmann, Mitra J. Z.

    2016-01-01

    During natural exploration, rats exhibit two particularly conspicuous vibrissal-mediated behaviors: they follow along walls, and “dab” their snouts on the ground at frequencies related to the whisking cycle. In general, the walls and ground may be located at any distance from, and at any orientation relative to, the rat’s head, which raises the question of how the rat might determine the position and orientation of these surfaces. Previous studies have compellingly demonstrated that rats can accurately determine the horizontal angle at which a vibrissa first touches an object, and we therefore asked whether this parameter could provide the rat with information about the pitch, distance, and yaw of a surface relative to its head. We used a three-dimensional model of the whisker array to construct mappings between the horizontal angle of contact of each vibrissa and every possible (pitch, distance, and yaw) configuration of the head relative to a flat surface. The mappings revealed striking differences in the patterns of contact for vibrissae in different regions of the array. The exterior (A, D, E) rows provide information about the relative pitch of the surface regardless of distance. The interior (B, C) rows provide distance cues regardless of head pitch. Yaw is linearly correlated with the difference between the number of right and left whiskers touching the surface. Compared to the long reaches that whiskers can make to the side and below the rat, the reachable distance in front of the rat’s nose is relatively small. We confirmed key predictions of these functional groupings in a behavioral experiment that monitored the contact patterns that the vibrissae made with a flat vertical surface. These results suggest that vibrissae in different regions of the array are not interchangeable sensors, but rather functionally grouped to acquire particular types of information about the environment. PMID:26745501

  2. Tree species from different functional groups respond differently to environmental changes during establishment.

    PubMed

    Barbosa, Eduardo R M; van Langevelde, Frank; Tomlinson, Kyle W; Carvalheiro, Luísa G; Kirkman, Kevin; de Bie, Steven; Prins, Herbert H T

    2014-04-01

    Savanna plant communities change considerably across time and space. The processes driving savanna plant species diversity, coexistence and turnover along environmental gradients are still unclear. Understanding how species respond differently to varying environmental conditions during the seedling stage, a critical stage for plant population dynamics, is needed to explain the current composition of plant communities and to enable us to predict their responses to future environmental changes. Here we investigate whether seedling response to changes in resource availability, and to competition with grass, varied between two functional groups of African savanna trees: species with small leaves, spines and N-fixing associations (fine-leaved species), and species with broad leaves, no spines, and lacking N-fixing associations (broad-leaved species). We show that while tree species were strongly suppressed by grass, the effect of resource availability on seedling performance varied considerably between the two functional groups. Nutrient inputs increased stem length only of broad-leaved species and only under an even watering treatment. Low light conditions benefited mostly broad-leaved species' growth. Savannas are susceptible to ongoing global environment changes. Our results suggest that an increase in woody cover is only likely to occur in savannas if grass cover is strongly suppressed (e.g. by fire or overgrazing). However, if woody cover does increase, broad-leaved species will benefit most from the resulting shaded environments, potentially leading to an expansion of the distribution of these species. Eutrophication and changes in rainfall patterns may also affect the balance between fine- and broad-leaved species. PMID:24337711

  3. Two-Year Comparison of a Stream Macroinvertebrate Functional Group Bioassessment Protocol for the Republic of Palau Archipelago

    NASA Astrophysics Data System (ADS)

    Olesen, A. A.; Benbow, M. E.; Holm, T.; Burky, A. J.

    2005-05-01

    Macroinvertebrate functional feeding group data was collected in 2003 and 2004 to develop a rapid bioassessment protocol for Palauan streams. One reference stream, Ngardmau, was selected to test functional group ratios and associated ecosystem attributes against streams of variable impact. In both years qualitative samples were collected using 30s dip net samples in pool habitats and benthic scouring methods in cascades with additional quantitative cascade collections for sampling technique comparisons in 2004. In the reference stream riffle habitat, filtering-gatherers dominated the community (89.92% in 2003 and 47.37% in 2004) compared to all other functional groups. Among the impacted streams, riffle functional group composition was variable compared to the reference stream. In reference pool habitats, gathering-collectors and scrapers dominated in 2003 and 2004, respectively. Scrapers dominated pool habitats of impacted streams in 2004, with some functional groups missing. Changes in ecosystem attributes followed functional group variability depending on degree of impact. Functional group ratios indicated channel stability ratio ([filtering-collectors + scrapers]/[shredders + gathering-collectors]) was lowered with increasing impact, suggesting food and/or habitat quality for filtering-collectors was degraded in riffle habitats in 2003 with no trends in 2004. By this protocol streams were determined to be degraded in 2004 relative to 2003.

  4. Why species matter: an experimental assessment of assumptions and predictive ability of two functional-group models.

    PubMed

    Fong, Caitlin R; Fong, Peggy

    2014-08-01

    Community ecologists use functional groups based on the rarely tested assumption that within-group responses to ecological processes are similar and thus members are functionally equivalent. However, recent research suggests that functional equivalency may break down with human impacts. We tested the equivalency assumption and model predictions of responses to simulated human alterations in nutrients and large herbivores for two models of coral reef algae, the Relative Dominance Model (RDM) and the Functional Group Model (FGM). Results of both mesocosm and field experiments using assembled communities were compared to model predictions, and within- and between-group variability were assessed. Both models' predictions of group response to herbivory matched experimental outcomes, but only the RDM predicted response to nutrients. However, within-group variability was dramatic, because the RDM grouped species with opposite responses to herbivory and the FGM grouped species with unique responses to nutrients. These heterogeneous responses resulted in loss of information and masked strong interactions between herbivory and nutrients that were not included in the models. As humans continue to impact major ecological processes in ecosystems globally, we postulate that functional-group models may need to be reformulated to account for shifting baselines. PMID:25230457

  5. Delineating native and invasive plant functional groups in shrub-steppe vegetation using bidirectional reflectance

    NASA Astrophysics Data System (ADS)

    Naupari, Javier A.; Vierling, Lee A.; Eitel, Jan U. H.

    2013-01-01

    Delineating invasive and native plant types using remote sensing is important for managing rangelands. Remote characterization of rangeland vegetation often utilizes only the nadir view, which can be complicated by background soil reflectance. We therefore collected bidirectional radiometric measurements on a shrub-steppe vegetated landscape throughout the mid- to late-growing season to: (1) quantify the BRFs of four rangeland vegetation functional groups (native shrub, native grasses, invasive annual grasses, and forbs), and (2) examine ways in which bidirectional reflectance values may help delineate native and invasive vegetation types. We found that the invasive grass medusahead rye (Taeniatherum caput-medusae [L.] Nevski) could be discriminated from other vegetation types at nadir and across four forward-viewing zenith angles because this species exhibited structural changes when leaf orientation changed from erectophile to planophile during and after the filling of seedheads. We also confirmed that native shrubs exhibited the highest anisotropy in all wavebands, as the relatively complex structure of the shrub canopy and concomitant shadowing greatly affected values of normalized difference vegetation index across all view angles. In order to delineate rangeland vegetation types at coarser scales, further study is needed to quantify the spectral angular signatures of these plant groups using satellite-based images.

  6. Structure-function relationships of the PEA3 group of Ets-related transcription factors.

    PubMed

    de Launoit, Y; Baert, J L; Chotteau, A; Monte, D; Defossez, P A; Coutte, L; Pelczar, H; Leenders, F

    1997-08-01

    The PEA3 group of transcription factors belongs to the Ets family and is composed of PEA3, ERM, and ER81, which are more than 95% identical within the DNA-binding domain--the ETS domain--and which demonstrate 50% aa identity overall. We present here a review of the current knowledge of these transcription factors, which possess functional domains responsible for DNA-binding, DNA-binding inhibition, and transactivation. Recent data suggest that these factors are targets for signaling cascades, such as the Ras-dependent ones, and thus may contribute first to the nuclear response to cell stimulation and second to Ras-induced cell transformation. The expression of the PEA3 group members in numerous developing murine organs, and, especially, in epithelial-mesenchymal interaction events, suggests a key role in murine organogenesis. Moreover, their expression in certain breast cancer cells suggests a possible involvement of these genes in the appearance, progression, and invasion of malignant cells. PMID:9259977

  7. Expression and Function of Group IIE Phospholipase A2 in Mouse Skin.

    PubMed

    Yamamoto, Kei; Miki, Yoshimi; Sato, Hiroyasu; Nishito, Yasumasa; Gelb, Michael H; Taketomi, Yoshitaka; Murakami, Makoto

    2016-07-22

    Recent studies using knock-out mice for various secreted phospholipase A2 (sPLA2) isoforms have revealed their non-redundant roles in diverse biological events. In the skin, group IIF sPLA2 (sPLA2-IIF), an "epidermal sPLA2" expressed in the suprabasal keratinocytes, plays a fundamental role in epidermal-hyperplasic diseases such as psoriasis and skin cancer. In this study, we found that group IIE sPLA2 (sPLA2-IIE) was expressed abundantly in hair follicles and to a lesser extent in basal epidermal keratinocytes in mouse skin. Mice lacking sPLA2-IIE exhibited skin abnormalities distinct from those in mice lacking sPLA2-IIF, with perturbation of hair follicle ultrastructure, modest changes in the steady-state expression of a subset of skin genes, and no changes in the features of psoriasis or contact dermatitis. Lipidomics analysis revealed that sPLA2-IIE and -IIF were coupled with distinct lipid pathways in the skin. Overall, two skin sPLA2s, hair follicular sPLA2-IIE and epidermal sPLA2-IIF, play non-redundant roles in distinct compartments of mouse skin, underscoring the functional diversity of multiple sPLA2s in the coordinated regulation of skin homeostasis and diseases. PMID:27226633

  8. Inhibition of nitrobenzene adsorption by water cluster formation at acidic oxygen functional groups on activated carbon.

    PubMed

    Kato, Yuichi; Machida, Motoi; Tatsumoto, Hideki

    2008-06-15

    The inhibition effect of nitrobenzene adsorption by water clusters formed at the acidic groups on activated carbon was examined in aqueous and n-hexane solution. The activated carbon was oxidized with nitric acid to introduce CO complexes and then outgassed in helium flow at 1273 K to remove them completely without changing the structural properties of the carbon as a reference adsorbent. The amounts of acidic functional groups were determined by applying Boehm titration. A relative humidity of 95% was used to adsorb water onto the carbon surface. Strong adsorption of water onto the oxidized carbon can be observed by thermogravimetric analysis. The adsorption kinetic rate was estimated to be controlled by diffusion from the kinetic analysis. Significant decline in both capacity and kinetic rate for nitrobenzene adsorption onto the oxidized carbon was also observed in n-hexane solution by preadsorption of water to the carbon surface, whereas it was not detected for the outgassed carbons. These results might reveal that water molecules forming clusters at the CO complexes inhibited the entrance of nitrobenzene into the interparticles of the carbon. PMID:18440013

  9. Regulation of metabolic health and adipose tissue function by group 2 innate lymphoid cells.

    PubMed

    Cautivo, Kelly M; Molofsky, Ari B

    2016-06-01

    Adipose tissue (AT) is home to an abundance of immune cells. With chronic obesity, inflammatory immune cells accumulate and promote insulin resistance and the progression to type 2 diabetes mellitus. In contrast, recent studies have highlighted the regulation and function of immune cells in lean, healthy AT, including those associated with type 2 or "allergic" immunity. Although traditionally activated by infection with multicellular helminthes, AT type 2 immunity is active independently of infection, and promotes tissue homeostasis, AT "browning," and systemic insulin sensitivity, protecting against obesity-induced metabolic dysfunction and type 2 diabetes mellitus. In particular, group 2 innate lymphoid cells (ILC2s) are integral regulators of AT type 2 immunity, producing the cytokines interleukin-5 and IL-13, promoting eosinophils and alternatively activated macrophages, and cooperating with and promoting AT regulatory T (Treg) cells. In this review, we focus on the recent developments in our understanding of group 2 innate lymphoid cell cells and type 2 immunity in AT metabolism and homeostasis. PMID:27120716

  10. Longitudinal Distribution of the Functional Feeding Groups of Aquatic Insects in Streams of the Brazilian Cerrado Savanna.

    PubMed

    Brasil, L S; Juen, L; Batista, J D; Pavan, M G; Cabette, H S R

    2014-10-01

    We demonstrate that the distribution of the functional feeding groups of aquatic insects is related to hierarchical patch dynamics. Patches are sites with unique environmental and functional characteristics that are discontinuously distributed in time and space within a lotic system. This distribution predicts that the occurrence of species will be based predominantly on their environmental requirements. We sampled three streams within the same drainage basin in the Brazilian Cerrado savanna, focusing on waterfalls and associated habitats (upstream, downstream), representing different functional zones. We collected 2,636 specimens representing six functional feeding groups (FFGs): brushers, collector-gatherers, collector-filterers, shredders, predators, and scrapers. The frequency of occurrence of these groups varied significantly among environments. This variation appeared to be related to the distinct characteristics of the different habitat patches, which led us to infer that the hierarchical patch dynamics model can best explain the distribution of functional feeding groups in minor lotic environments, such as waterfalls. PMID:27193952

  11. Neurophysiological marker of inhibition distinguishes language groups on a non-linguistic executive function test.

    PubMed

    Fernandez, M; Tartar, J L; Padron, D; Acosta, J

    2013-12-01

    Successful interaction with the environment depends on flexible behaviors which require shifting attention, inhibiting primed responses, ignoring distracting information, and withholding motor responses. These abilities, termed executive function (EF), are believed to be mediated by inhibitory processes in the frontal lobes. Superior performance on EF tests (i.e., faster reaction times (RT), and fewer errors) has been shown in bilinguals compared to monolingual speakers. However, findings are inconsistent, and no study has directly linked this bilingual advantage to frontal lobe inhibitory processes. To clarify this uncertainty, we concomitantly tested neural inhibitory processes and behavioral responses on an EF test in bilinguals and monolinguals. Specifically, we compared English monolinguals (N=15) to Spanish/English bilinguals (N=13) on event-related brain potentials (ERP) during a non-linguistic, auditory Go/NoGo task, a task linked to non-motor, cognitive inhibition in monolinguals. Participants responded with a button press on trials in which target tone-pairs (Go trials) were presented and withheld their responses on non-target trials (NoGo trials). Results revealed significantly greater inhibition (i.e., greater mean N2 amplitude) in bilinguals compared to monolinguals during NoGo trials even though both groups performed the task equally well (i.e., withheld a motor response). On Go trials where participants pressed a response button, neither ERPs nor RT distinguished the groups. Additionally, scores on a second language proficiency test (i.e., English in our bilingual group) were positively correlated with N2 amplitude. These findings are the first to directly link this bilingual advantage to a neural correlate of inhibition and to reveal that inhibition in bilinguals is moderated by second language proficiency. Results are discussed in the context of plasticity, and we propose that evaluating bilinguals at varying levels of second-language proficiency

  12. Determination of HDV ribozyme N(-1) nucleobase and functional group specificity using internal competition kinetics

    PubMed Central

    Kellerman, Daniel L; Simmons, Kandice S; Pedraza, Mayra; Piccirilli, Joseph A; York, Darrin M; Harris, Michael E

    2015-01-01

    Biological catalysis involves interactions distant from the site of chemistry that can position the substrate for reaction. Catalysis of RNA 2′-O-transphosphorylation by the HDV ribozyme is sensitive to the identity of the N(-1) nucleotide flanking the reactive phosphoryl group. However, the interactions that affect the conformation of this position, and in turn the 2′O nucleophile, are unclear. Here, we describe the application of multiple substrate internal competition kinetic analyses to understand how the N(-1) nucleobase contributes to HDV catalysis, and to test the utility of this approach for RNA structure-function studies. Internal competition reactions containing all four substrate sequence variants at the N(-1) position in reactions using ribozyme active site mutations at A77 and A78 were used to test a proposed basepairing interaction. Mutants A78U, A78G and A79G retain significant catalytic activity, but do not alter the specificity for the N(-1) nucleobase. Effects of nucleobase analog substitutions at N(-1) indicate that U is preferred due to the ability to donate an H-bond in the Watson-Crick face and avoid minor groove steric clash. The results provide information essential for evaluating models of the HDV active site, and illustrate multiple-substrate kinetic analyses as a practical approach for characterizing structure-function relationships in RNA reactions. PMID:25937290

  13. Trunk muscles contribute as functional groups to directionality of reaching during stance.

    PubMed

    Stamenkovic, Alexander; Stapley, Paul J

    2016-04-01

    Muscle activity preceding the onset of voluntary movement has been shown to reduce centre of mass (CoM) displacement and stabilise the body during self-induced 'perturbations'. However, based on recent findings in the lower limb, where preparatory muscle activity creates the dynamics necessary for the initiation of movement, this study sought to investigate whether trunk musculature acted consistently to minimise the displacement of the CoM, or in contrast, contribute to the movement. While standing, nine healthy participants made single-step (point-to-point) reaching movements to 13 visual targets throughout a 180° range (target interval = 15°). Full-body kinematics and electromyographic activity from 'focal' arm and 'postural' trunk muscles were analysed for a preparatory phase of 250-ms preceding movement onset (termed pPA). Akin to lower limb findings, direction-specific patterns of anticipatory trunk muscle activity accompanied the onset of rotational kinematics and CoM acceleration in the direction of the desired target. When arranged in terms of peak activation, we found functionally relevant groupings aligned to either ipsi-, central or contra-lateral reaching directions. Contrary to traditional approaches, which focus on CoM stabilisation, this spatial recruitment was in favour of assisting initiation of movement. Such activity suggests that the central nervous system may rely on synergic patterns of muscle activation within an undistinguishable and shared focal/postural motor command for functional voluntary movements. PMID:26746311

  14. Homogeneous Ziegler-Natta polymerization of functionalized monomers catalyzed by cationic group IV metallocenes

    SciTech Connect

    Kesti, M.R.; Coates, G.W.; Waymouth, R.M.

    1992-11-18

    Ziegler-Natta catalysts are remarkable in their ability to polymerize {alpha}-olefins to high molecular weight, stereoregular polyolefins. One of the major limitations of conventional Ziegler-Natta catalysts is their intolerance to Lewis bases; catalysts based on titanium halides and alkylaluminum cocatalysts are poisoned by most types of monomers containing ethers, esters, amines, and carboxylic acids. The absence of functionality in hydrocarbon polymers seriously affects their adhesive properties, affinity for dyes, permeability, and compatibility with more polar polymers. Previous attempts to polymerize sterically hindered amines, esters and amides, alkyl halides, and carboxylic acids using catalysts derived from TiCl{sub 3} and AlR{sub 3-n}Cl{sub n} have achieved limited success due to the severe loss of catalytic activity in the presence of these monomers. This work reports that cationic, group four metallocenes are active catalysts for the homo-polymerization of {alpha}-olefins containing silyl-protected alcohols and tertiary amines. Employing different monomers and conditions, a table shows the starting monomer, reaction time and temperature, and spectroscopic analysis of the end products. A major advanatage of these metallocene-based catalysts is that the ligand system can be modified to proved the optimal combination of catalystic activity, stereospecificity, and tolerance to functionality. 32 refs., 1 tab.

  15. Ammonia capture in porous organic polymers densely functionalized with Brønsted acid groups.

    PubMed

    Van Humbeck, Jeffrey F; McDonald, Thomas M; Jing, Xiaofei; Wiers, Brian M; Zhu, Guangshan; Long, Jeffrey R

    2014-02-12

    The elimination of specific environmental and industrial contaminants, which are hazardous at only part per million to part per billion concentrations, poses a significant technological challenge. Adsorptive materials designed for such processes must be engendered with an exceptionally high enthalpy of adsorption for the analyte of interest. Rather than relying on a single strong interaction, the use of multiple chemical interactions is an emerging strategy for achieving this requisite physical parameter. Herein, we describe an efficient, catalytic synthesis of diamondoid porous organic polymers densely functionalized with carboxylic acids. Physical parameters such as pore size distribution, application of these materials to low-pressure ammonia adsorption, and comparison with analogous materials featuring functional groups of varying acidity are presented. In particular, BPP-5, which features a multiply interpenetrated structure dominated by <6 Å pores, is shown to exhibit an uptake of 17.7 mmol/g at 1 bar, the highest capacity yet demonstrated for a readily recyclable material. A complementary framework, BPP-7, features slightly larger pore sizes, and the resulting improvement in uptake kinetics allows for efficient adsorption at low pressure (3.15 mmol/g at 480 ppm). Overall, the data strongly suggest that the spatial arrangement of acidic sites allows for cooperative behavior, which leads to enhanced NH3 adsorption. PMID:24456083

  16. Aldehyde Recognition and Discrimination by Mammalian Odorant Receptors via Functional Group-Specific Hydration Chemistry

    PubMed Central

    2015-01-01

    The mammalian odorant receptors (ORs) form a chemical-detecting interface between the atmosphere and the nervous system. This large gene family is composed of hundreds of membrane proteins predicted to form as many unique small molecule binding niches within their G-protein coupled receptor (GPCR) framework, but very little is known about the molecular recognition strategies they use to bind and discriminate between small molecule odorants. Using rationally designed synthetic analogs of a typical aliphatic aldehyde, we report evidence that among the ORs showing specificity for the aldehyde functional group, a significant percentage detect the aldehyde through its ability to react with water to form a 1,1-geminal (gem)-diol. Evidence is presented indicating that the rat OR-I7, an often-studied and modeled OR known to require the aldehyde function of octanal for activation, is likely one of the gem-diol activated receptors. A homology model based on an activated GPCR X-ray structure provides a structural hypothesis for activation of OR-I7 by the gem-diol of octanal. PMID:25181321

  17. Aza-macrocyclic complexes of the Group 1 cations - synthesis, structures and density functional theory study.

    PubMed

    Dyke, John; Levason, William; Light, Mark E; Pugh, David; Reid, Gillian; Bhakhoa, Hanusha; Ramasami, Ponnadurai; Rhyman, Lydia

    2015-08-21

    The Group 1 complexes, [M(Me6[18]aneN6)][BAr(F)] (M = Li-Cs; Me6[18]aneN6 = 1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane; BAr(F) = tetrakis{3,5-bis(trifluoromethyl)-phenyl}borate), are obtained in high yield by reaction of the macrocycle with M[BAr(F)] in anhydrous CH2Cl2 solution, and characterised spectroscopically ((1)H, (13)C{(1)H}, (7)Li, (23)Na, and (133)Cs NMR), by microanalysis and, for M = Li, K, and Rb, by single crystal X-ray analysis. The structures show N6-coordination to the metal ion; the small ionic radius for Li(+) leads to a puckered conformation. In contrast, the K(+) ion fits well into the N6 plane, with the [BAr(F)](-) anions above and below, leading to two K(+) species in the asymmetric unit (a hexagonal planar [K(Me6[18]aneN6)](+) cation and a '[K(Me6[18]aneN6)(κ(1)-BAr(F))2](-) anion', with long axial KF interactions). The Rb(+) ion sits above the N6 plane, with two long axial RbF interactions in one cation and two long, mutually cis RbF interactions in the other. The unusual sandwich cations, [M(Me3tacn)2](+) (M = Na, K; distorted octahedral, N6 donor set) and half-sandwich cations [Li(Me3tacn)(thf)](+) (distorted tetrahedron, N3O donor set), [Li(Me4cyclen)(OH2)](+), and [Na(Me4cyclen)(thf)](+) (both distorted square pyramids with N4O donor sets) were also prepared (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane, Me4cyclen = 1,4,7,10-tetramethyl-1,4,7,10-tetraazacyclododecane). Density functional theory (DFT) calculations, using the BP86 and B3LYP functionals, show that the accessibility of the [M(Me3tacn)2](+) sandwich cations depends strongly on the M(+) ionic radius, such that it is sufficiently large to avoid steric clashing between the Me groups of the two rings, and small enough to avoid very acute N-M-N chelate angles. The calculations also show that coordination to the Group 1 cation involves significant donation of electron density from the p-orbitals on the N atoms of the macrocycle, rather than purely

  18. Soil surface protection by Biocrusts: effects of functional groups on textural properties

    NASA Astrophysics Data System (ADS)

    Concostrina-Zubiri, Laura; Huber-Sannwald, Elisabeth; Martínez, Isabel; Flores Flores, José Luis; Escudero, Adrián

    2015-04-01

    In drylands, where vegetation cover is commonly scarce, soil surface is prone to wind and water soil erosion, with the subsequent loss of topsoil structure and chemical properties. These processes are even more pronounced in ecosystems subjected to extra erosive forces, such as grasslands and rangelands that support livestock production. However, some of the physiological and functional traits of biocrusts (i.e., complex association of cyanobacteria, lichens, mosses, fungi and soil particles) make them ideal to resist in disturbed environments and at the same time to protect soil surface from mechanical perturbations. In particular, the filaments and exudates of soil cyanobacteria and the rhizines of lichen can bind together soil particles, forming soil aggregates at the soil surface and thus enhancing soil stability. Also, they act as "biological covers" that preserve the most vulnerable soil layer from wind and runoff erosion and raindrop impact, maintaining soil structure and composition. In this work, we evaluated soil textural properties and organic matter content under different functional groups of biocrusts (i.e., cyanobacteria crust, 3 lichen species, 1 moss species) and in bare soil. In order to assess the impact of livestock trampling on soil properties and on Biocrust function, we sampled three sites conforming a disturbance gradient (low, medium and high impact sites) and a long-term livestock exclusion as control site. We found that the presence of biocrusts had little effects on soil textural properties and organic matter content in the control site, while noticeable differences were found between bare soil and soil under biocrusts (e.g., up to 16-37% higher clay content, compared to bare soil and up to 10% higher organic matter content). In addition, we found that depending on morphological traits and grazing regime, the effects of biocrusts changed along the gradient. For example, soil under the lichen Diploschistes diacapsis, with thick thallus

  19. Functional group biodiversity in Eastern Boundary Upwelling Ecosystems questions the wasp-waist trophic structure

    NASA Astrophysics Data System (ADS)

    Fréon, Pierre; Arístegui, Javier; Bertrand, Arnaud; Crawford, Robert J. M.; Field, John C.; Gibbons, Mark J.; Tam, Jorge; Hutchings, Larry; Masski, Hicham; Mullon, Christian; Ramdani, Mohamed; Seret, Bernard; Simier, Monique

    2009-12-01

    The species diversity of the four major Eastern Boundary Upwelling Ecosystems (EBUEs) is studied and compared with the aim of better understanding their functioning. Functional groups (FGs) of organisms were defined according to their taxonomy, body size and trophic level (TL), and span from plankton to top predators. Four large sub-divisions are defined in each system: two latitudinal sub-divisions (north and south) and two zonal sub-divisions (inshore and offshore), resulting in four sub-ecosystems per EBUE. A semi-quantitative approach is used in which only the dominant species (contributing 90% of overall biomass) are considered. EBUEs are compared in regard to their species composition, dominant species richness and evenness within FGs. The data are interpreted, focusing on latitudinal, zonal and depth gradients of diversity. Trophic flows (inflow and outflow) through the small pelagic fish FG are derived from different Ecopath models. This analysis of the four ecosystems and their sub-divisions does not provide support for the expected wasp-waist food web structure and functioning, with a single or several species of small pelagic fish primarily channelling the energy flow from lower to higher TL. Instead, similar low levels of richness were observed in many FGs of intermediate TL, allowing several energy transfer pathways. The gamma diversity is high due to the geographical distance between EBUEs and the presence or absence of rivers, but not to differences in their latitudinal position. The beta diversity is also high, due to the same factors plus the variation in shelf width and the contrast between inshore and offshore sub-divisions. The differences in richness and evenness among EBUEs are minor and do not explain the higher secondary and tertiary productivity of the Humboldt ecosystem.

  20. Woody plant encroachment into grasslands: spatial patterns of functional group distribution and community development.

    PubMed

    Liu, Feng; Archer, Steven R; Gelwick, Frances; Bai, Edith; Boutton, Thomas W; Wu, Xinyuan Ben

    2013-01-01

    Woody plant encroachment into grasslands has been globally widespread. The woody species invading grasslands represent a variety of contrasting plant functional groups and growth forms. Are some woody plant functional types (PFTs) better suited to invade grasslands than others? To what extent do local patterns of distribution and abundance of woody PFTs invading grasslands reflect intrinsic topoedaphic properties versus plant-induced changes in soil properties? We addressed these questions in the Southern Great Plains, United States at a subtropical grassland known to have been encroached upon by woody species over the past 50-100 years. A total of 20 woody species (9 tree-statured; 11 shrub-statured) were encountered along a transect extending from an upland into a playa basin. About half of the encroaching woody plants were potential N2-fixers (55% of species), but they contributed only 7% to 16 % of the total basal area. Most species and the PFTs they represent were ubiquitously distributed along the topoedaphic gradient, but with varying abundances. Overstory-understory comparisons suggest that while future species composition of these woody communities is likely to change, PFT composition is not. Canonical correspondence analysis (CCA) ordination and variance partitioning (Partial CCA) indicated that woody species and PFT composition in developing woody communities was primarily influenced by intrinsic landscape location variables (e.g., soil texture) and secondarily by plant-induced changes in soil organic carbon and total nitrogen content. The ubiquitous distribution of species and PFTs suggests that woody plants are generally well-suited to a broad range of grassland topoedaphic settings. However, here we only examined categorical and non-quantitative functional traits. Although intrinsic soil properties exerted more control over the floristics of grassland-to-woodland succession did plant modifications of soil carbon and nitrogen concentrations, the latter

  1. Woody Plant Encroachment into Grasslands: Spatial Patterns of Functional Group Distribution and Community Development

    PubMed Central

    Liu, Feng; Archer, Steven R.; Gelwick, Frances; Bai, Edith; Boutton, Thomas W.; Wu, Xinyuan Ben

    2013-01-01

    Woody plant encroachment into grasslands has been globally widespread. The woody species invading grasslands represent a variety of contrasting plant functional groups and growth forms. Are some woody plant functional types (PFTs) better suited to invade grasslands than others? To what extent do local patterns of distribution and abundance of woody PFTs invading grasslands reflect intrinsic topoedaphic properties versus plant-induced changes in soil properties? We addressed these questions in the Southern Great Plains, United States at a subtropical grassland known to have been encroached upon by woody species over the past 50-100 years. A total of 20 woody species (9 tree-statured; 11 shrub-statured) were encountered along a transect extending from an upland into a playa basin. About half of the encroaching woody plants were potential N2-fixers (55% of species), but they contributed only 7% to 16 % of the total basal area. Most species and the PFTs they represent were ubiquitously distributed along the topoedaphic gradient, but with varying abundances. Overstory-understory comparisons suggest that while future species composition of these woody communities is likely to change, PFT composition is not. Canonical correspondence analysis (CCA) ordination and variance partitioning (Partial CCA) indicated that woody species and PFT composition in developing woody communities was primarily influenced by intrinsic landscape location variables (e.g., soil texture) and secondarily by plant-induced changes in soil organic carbon and total nitrogen content. The ubiquitous distribution of species and PFTs suggests that woody plants are generally well-suited to a broad range of grassland topoedaphic settings. However, here we only examined categorical and non-quantitative functional traits. Although intrinsic soil properties exerted more control over the floristics of grassland-to-woodland succession did plant modifications of soil carbon and nitrogen concentrations, the latter

  2. Anion Binding in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect

    Custelcean, Radu; Moyer, Bruce A; Bryantsev, Vyacheslav S.; Hay, Benjamin P.

    2006-01-01

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups has been synthesized and structurally analyzed by single-crystal X-ray diffraction to evaluate the efficacy of anion coordination by urea within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea{hor_ellipsis}urea self-association is decreased by strengthening the intramolecular CH{hor_ellipsis}O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N'-bis(m-pyridyl)urea (BPU) and N,N'-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded tapes compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO{sub 4}){sub 2}, ZnSO{sub 4}, Cu(NO{sub 3}){sub 2}, Cu(CF{sub 3}SO{sub 3}){sub 2}, AgNO{sub 3}, and AgSO{sub 3}CH{sub 3}. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion coordination by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate.

  3. A conditional Granger causality model approach for group analysis in functional MRI

    PubMed Central

    Zhou, Zhenyu; Wang, Xunheng; Klahr, Nelson J.; Liu, Wei; Arias, Diana; Liu, Hongzhi; von Deneen, Karen M.; Wen, Ying; Lu, Zuhong; Xu, Dongrong; Liu, Yijun

    2011-01-01

    Granger causality model (GCM) derived from multivariate vector autoregressive models of data has been employed for identifying effective connectivity in the human brain with functional MR imaging (fMRI) and to reveal complex temporal and spatial dynamics underlying a variety of cognitive processes. In the most recent fMRI effective connectivity measures, pairwise GCM has commonly been applied based on single voxel values or average values from special brain areas at the group level. Although a few novel conditional GCM methods have been proposed to quantify the connections between brain areas, our study is the first to propose a viable standardized approach for group analysis of an fMRI data with GCM. To compare the effectiveness of our approach with traditional pairwise GCM models, we applied a well-established conditional GCM to pre-selected time series of brain regions resulting from general linear model (GLM) and group spatial kernel independent component analysis (ICA) of an fMRI dataset in the temporal domain. Datasets consisting of one task-related and one resting-state fMRI were used to investigate connections among brain areas with the conditional GCM method. With the GLM detected brain activation regions in the emotion related cortex during the block design paradigm, the conditional GCM method was proposed to study the causality of the habituation between the left amygdala and pregenual cingulate cortex during emotion processing. For the resting-state dataset, it is possible to calculate not only the effective connectivity between networks but also the heterogeneity within a single network. Our results have further shown a particular interacting pattern of default mode network (DMN) that can be characterized as both afferent and efferent influences on the medial prefrontal cortex (mPFC) and posterior cingulate cortex (PCC). These results suggest that the conditional GCM approach based on a linear multivariate vector autoregressive (MVAR) model can achieve

  4. Identification of the functional groups on the surface of nanoparticles formed in photonucleation of aldehydes generated during forest fire events

    NASA Astrophysics Data System (ADS)

    Dultsev, Fedor N.; Mik, Ivan A.; Dubtsov, Sergei N.; Dultseva, Galina G.

    2014-11-01

    We describe the new procedure developed to determine the functional groups on the surface of nanoparticles formed in photonucleation of furfural, one of the aldehydes generated during forest fire events. The procedure is based on the detection of nanoparticle rupture from chemically modified surface of the quartz crystal microbalance oscillating in the thickness shear mode under voltage sweep. The rupture force is determined from the voltage at which the rupture occurs. It depends on particle mass and on the affinity of the surface functional groups of the particle to the groups that are present on the modified QCM surface. It was demonstrated with the amine modification of the surface that the nanoparticles formed in furfural photonucleation contain carbonyl and carboxyl groups. The applicability of the method for the investigation of functional groups on the surface of the nanoparticles of atmospheric aerosol is demonstrated.

  5. Differential Abundance of Microbial Functional Groups along the Elevation Gradient from the Coast to the Luquillo Mountains

    EPA Science Inventory

    Microbial communities respond to multiple abiotic and biotic factors that change along elevation gradients. We compare changes in microbial community composition in soil and review previous research on differential abundance of microbial functional groups along an elevation gradi...

  6. Functionalization of oxidized silicon surfaces with methyl groups and their characterization

    NASA Astrophysics Data System (ADS)

    Schmohl, A.; Khan, A.; Hess, P.

    2004-07-01

    Oxidized silicon surfaces were functionalized with chemically bonded methyl end groups and characterized by means of Fourier transform infrared (FTIR) spectroscopy with the attenuated total reflection (ATR) method, contact angle measurements, scanning force microscopy (SFM), and thermal desorption spectroscopy (TDS). Detailed results are presented for trimethylsilyl (TMS) and pentamethyldisilyl (PMDS) terminated surfaces, which were prepared by silanization with suitable chloro compounds. The IR spectra of the TMS-terminated surface exhibit two CH stretching peaks at 2904 and 2963 cm -1. In the thermal desorption experiments desorption of trimethylsilanol and methane was observed at 550 ∘C. The IR spectra of the PMDS-terminated surface show two CH stretching peaks at 2898 and 2955 cm -1. The thermal desorption spectra indicate cleavage of Si-Si bonds and desorption of trimethylsilane at 530 ∘C. The wetting behavior, adhesion, and mechanical properties were studied by contact angle measurements and SFM. The results are compared with the well-defined Si(111)-(1×1):H surface and a self-assembled monolayer (SAM) on a silicon surface with long hydrocarbon chains, prepared with octadecyltrichlorosilane (OTS, H 3C(CH 2) 17SiCl 3). The water contact angle was 82 ∘ for TMS and 85 ∘ for PMDS end groups. The friction forces measured for the TMS- and PMDS-terminated surfaces were comparable and about 3 times higher than that of the H-terminated silicon and the OTS-SAM surface. The corresponding friction coefficients were 0.17, 0.18, 0.34, and 0.45 for Si(111)-(1×1):H, OTS SAM, TMS, and PMDS surfaces, respectively.

  7. Sensitivity of Ocean Reflectance Inversion Models for Identifying and Discriminating Between Phytoplankton Functional Groups

    NASA Technical Reports Server (NTRS)

    Werdell, P. Jeremy; Ooesler, Collin S.

    2012-01-01

    The daily, synoptic images provided by satellite ocean color instruments provide viable data streams for observing changes in the biogeochemistrY of marine ecosystems. Ocean reflectance inversion models (ORMs) provide a common mechanism for inverting the "color" of the water observed a satellite into marine inherent optical properties (lOPs) through a combination of empiricism and radiative transfer theory. lOPs, namely the spectral absorption and scattering characteristics of ocean water and its dissolved and particulate constituents, describe the contents of the upper ocean, information critical for furthering scientific understanding of biogeochemical oceanic processes. Many recent studies inferred marine particle sizes and discriminated between phytoplankton functional groups using remotely-sensed lOPs. While all demonstrated the viability of their approaches, few described the vertical distributions of the water column constituents under consideration and, thus, failed to report the biophysical conditions under which their model performed (e.g., the depth and thickness of the phytoplankton bloom(s)). We developed an ORM to remotely identifY Noctiluca miliaris and other phytoplankton functional types using satellite ocean color data records collected in the northern Arabian Sea. Here, we present results from analyses designed to evaluate the applicability and sensitivity of the ORM to varied biophysical conditions. Specifically, we: (1) synthesized a series of vertical profiles of spectral inherent optical properties that represent a wide variety of bio-optical conditions for the northern Arabian Sea under aN Miliaris bloom; (2) generated spectral remote-sensing reflectances from these profiles using Hydrolight; and, (3) applied the ORM to the synthesized reflectances to estimate the relative concentrations of diatoms and N Miliaris for each example. By comparing the estimates from the inversion model to those from synthesized vertical profiles, we were able to

  8. Hydrogen bonding and electron transfer between dimetal paddlewheel compounds containing pendant 2-pyridone functional groups.

    PubMed

    Wilkinson, Luke A; McNeill, Laura; Scattergood, Paul A; Patmore, Nathan J

    2013-08-19

    The compounds M2(TiPB)3(HDON) (TiPB = 2,4,6-triisopropylbenzoic acid; H2DON = 2,7-dihdroxy-1,8-napthyridine; M = Mo (1a) or W (1b)) and Mo2(TiPB)2(O2CCH2Cl)(HDON) (1c) which contain a pendant 2-pyridone functional group have been prepared. These compounds are capable of forming self-complementary hydrogen bonds, resulting in the formation of "dimers of dimers" ([1a-c]2) in CH2Cl2 solutions. Electrochemical studies reveal two successive one-electron redox processes for [1a-c]2 in CH2Cl2 solutions that correspond to successive oxidations of the dimetal core, indicating stabilization of the mixed-valence state. Only small changes in the value of Kc are observed upon changing the ancillary ligand or metal, implying that proton coupled mixed valency is responsible for the stabilization. Dimethylsulfoxide (DMSO) disrupts the hydrogen bonding interactions in these compounds, and a single oxidation process is observed in DMSO which shifts to lower potential as the number of HDON ligands increases. Further substitution of carboxylate ligands with HDON leads to the formation of Mo2(TiPB)2(HDON)2 (2) and Mo2(HDON)4 (3), which adopt trans-1,1 and cis-2,2 regioisomers in the solid-state. (1)H NMR spectroscopy indicates that there are at least two regioisomers present in solution for both compounds. The lowest energy transition in the electronic absorption spectra of these compounds corresponds to a M2-δ → HDON-π* transition. The electrochemical, spectroscopic and structural results were rationalized with the aid of density functional theory (DFT) calculations. PMID:23927688

  9. Regulation and Function of Pilus Island 1 in Group B Streptococcus

    PubMed Central

    Jiang, Shengmei; Park, Su Eun; Yadav, Puja; Paoletti, Lawrence C.

    2012-01-01

    Group B streptococcus (GBS) pili may enhance colonization and infection by mediating bacterial adhesion to host cells, invasion across endothelial and epithelial barriers, and resistance to bacterial ingestion and killing by host phagocytes. However, it remains unclear how pilus expression is regulated and how modulation of pilus production affects GBS interactions with the human host. We investigated the regulation and function of pilus island 1 (PI-1) pili in GBS strain 2603. We found that PI-1 gene expression was controlled by the CsrRS two-component system, by Ape1, an AraC-type regulator encoded by a divergently transcribed gene immediately upstream of PI-1, and by environmental pH. The response regulator CsrR repressed expression of Ape1, which is an activator of PI-1 gene expression. In addition, CsrR repressed PI-1 gene expression directly, independent of its regulation of Ape1. In vitro assays demonstrated specific binding of both CsrR and Ape1 to chromosomal DNA sequences upstream of PI-1. Pilus gene expression was activated by acidic pH, and this effect was independent of CsrRS and Ape1. Unexpectedly, characterization of PI-1 deletion mutants revealed that PI-1 pili do not mediate adhesion of strain 2603 to A549 respiratory epithelial cells, ME180 cervical cells, or VK2 vaginal cells in vitro. PI-1 pili reduced internalization and intracellular killing of GBS by human monocyte-derived macrophages, by approximately 50%, but did not influence complement-mediated opsonophagocytic killing by human neutrophils. These findings shed new light on the complex nature of pilus regulation and function in modulating GBS interactions with the human host. PMID:22408160

  10. Regulation and function of pilus island 1 in group B streptococcus.

    PubMed

    Jiang, Shengmei; Park, Su Eun; Yadav, Puja; Paoletti, Lawrence C; Wessels, Michael R

    2012-05-01

    Group B streptococcus (GBS) pili may enhance colonization and infection by mediating bacterial adhesion to host cells, invasion across endothelial and epithelial barriers, and resistance to bacterial ingestion and killing by host phagocytes. However, it remains unclear how pilus expression is regulated and how modulation of pilus production affects GBS interactions with the human host. We investigated the regulation and function of pilus island 1 (PI-1) pili in GBS strain 2603. We found that PI-1 gene expression was controlled by the CsrRS two-component system, by Ape1, an AraC-type regulator encoded by a divergently transcribed gene immediately upstream of PI-1, and by environmental pH. The response regulator CsrR repressed expression of Ape1, which is an activator of PI-1 gene expression. In addition, CsrR repressed PI-1 gene expression directly, independent of its regulation of Ape1. In vitro assays demonstrated specific binding of both CsrR and Ape1 to chromosomal DNA sequences upstream of PI-1. Pilus gene expression was activated by acidic pH, and this effect was independent of CsrRS and Ape1. Unexpectedly, characterization of PI-1 deletion mutants revealed that PI-1 pili do not mediate adhesion of strain 2603 to A549 respiratory epithelial cells, ME180 cervical cells, or VK2 vaginal cells in vitro. PI-1 pili reduced internalization and intracellular killing of GBS by human monocyte-derived macrophages, by approximately 50%, but did not influence complement-mediated opsonophagocytic killing by human neutrophils. These findings shed new light on the complex nature of pilus regulation and function in modulating GBS interactions with the human host. PMID:22408160

  11. FT-IR quantification of the carbonyl functional group in aqueous-phase secondary organic aerosol from phenols

    NASA Astrophysics Data System (ADS)

    George, Kathryn M.; Ruthenburg, Travis C.; Smith, Jeremy; Yu, Lu; Zhang, Qi; Anastasio, Cort; Dillner, Ann M.

    2015-01-01

    Recent findings suggest that secondary organic aerosols (SOA) formed from aqueous-phase reactions of some organic species, including phenols, contribute significantly to particulate mass in the atmosphere. In this study, we employ a Fourier transform infrared (FT-IR) spectroscopic technique to identify and quantify the functional group makeup of phenolic SOA. Solutions containing an oxidant (hydroxyl radical or 3,4-dimethoxybenzaldehyde) and either one phenol (phenol, guaiacol, or syringol) or a mixture of phenols mimicking softwood or hardwood emissions were illuminated to make SOA, atomized, and collected on a filter. We produced laboratory standards of relevant organic compounds in order to develop calibrations for four functional groups: carbonyls (Cdbnd O), saturated C-H, unsaturated C-H and O-H. We analyzed the SOA samples with transmission FT-IR to identify and determine the amounts of the four functional groups. The carbonyl functional group accounts for 3-12% of the SOA sample mass in single phenolic SOA samples and 9-14% of the SOA sample mass in mixture samples. No carbonyl functional groups are present in the initial reactants. Varying amounts of each of the other functional groups are observed. Comparing carbonyls measured by FT-IR (which could include aldehydes, ketones, esters, and carboxylic acids) with eight small carboxylic acids measured by ion chromatography indicates that the acids only account for an average of 20% of the total carbonyl reported by FT-IR.

  12. Design of Chitosan-Grafted Carbon Nanotubes: Evaluation of How the –OH Functional Group Affects Cs+ Adsorption

    PubMed Central

    Yang, Shubin; Shao, Dadong; Wang, Xiangke; Hou, Guangshun; Nagatsu, Masaaki; Tan, Xiaoli; Ren, Xuemei; Yu, Jitao

    2015-01-01

    In order to explore the effect of –OH functional groups in Cs+ adsorption, we herein used the low temperature plasma-induced grafting method to graft chitosan onto carbon nanotubes (denoted as CTS-g-CNTs), as raw-CNTs have few functional groups and chitosan has a large number of –OH functional groups. The synthesized CTS-g-CNT composites were characterized using different techniques. The effect of –OH functional groups in the Cs+ adsorption process was evaluated by comparison of the adsorption properties of raw-CNTs with and without grafting chitosan. The variation of environmental conditions such as pH and contact time was investigated. A comparison of contaminated seawater and simulated groundwater was also evaluated. The results indicated that: (1) the adsorption of Cs+ ions was strongly dependent on pH and the competitive cations; (2) for CNT-based material, the –OH functional groups have a positive effect on Cs+ removal; (3) simulated contaminated groundwater can be used to model contaminated seawater to evaluate the adsorption property of CNTs-based material. These results showed direct observational evidence on the effect of –OH functional groups for Cs+ adsorption. Our findings are important in providing future directions to design and to choose effective material to remedy the removal of radioactive cesium from contaminated groundwater and seawater, crucial for public health and the human social environment. PMID:26006711

  13. Mixture Item Response Theory-MIMIC Model: Simultaneous Estimation of Differential Item Functioning for Manifest Groups and Latent Classes

    ERIC Educational Resources Information Center

    Bilir, Mustafa Kuzey

    2009-01-01

    This study uses a new psychometric model (mixture item response theory-MIMIC model) that simultaneously estimates differential item functioning (DIF) across manifest groups and latent classes. Current DIF detection methods investigate DIF from only one side, either across manifest groups (e.g., gender, ethnicity, etc.), or across latent classes…

  14. Synthesis and evaluation of antiinflammatory activities of a series of corticosteroid 17 alpha-esters containing a functional group.

    PubMed

    Ueno, H; Maruyama, A; Miyake, M; Nakao, E; Nakao, K; Umezu, K; Nitta, I

    1991-08-01

    A series of 21-desoxy-21-chlorocorticosteroids that contain a functionalized ester group at 17 alpha has been prepared and examined to separate their systemic activity from topical antiinflammatory activity. Introduction of the functionalized ester group at 17 alpha was carried out by an acid-catalyzed formation of cyclic ortho esters with 17 alpha,21-hydroxyl groups of corticosteroids and subsequent acid-catalyzed hydrolysis. As for the functional group, chloro, methoxy, acetoxy, cyano, cyclopropyl, or alkoxycarbonyl group was introduced at the terminal carbon atom of the 17 alpha-alkanoate group. The topical antiinflammatory activity and systemic activity of these compounds were examined and found to be significantly dependent on the functionalities in the 17 alpha-esters. Among these derivatives, a series of 17 alpha-(alkoxycarbonyl)alkanoates (17 alpha-OCO(CH2)nCOOR) showed an excellent separation of the systemic activity from topical activity. The effects of the number of methylene groups (n) and of the alkyl groups of the ester (R) on either topical or systemic activity of the corticosteroid derivatives were also investigated. PMID:1875343

  15. Acceptorless dehydrogenation of C-C single bonds adjacent to functional groups by metal-ligand cooperation.

    PubMed

    Kusumoto, Shuhei; Akiyama, Midori; Nozaki, Kyoko

    2013-12-18

    Unprecedented direct acceptorless dehydrogenation of C-C single bonds adjacent to functional groups to form α,β-unsaturated compounds has been accomplished by using a new class of group 9 metal complexes. Metal-ligand cooperation operated by the hydroxycyclopentadienyl ligand was proposed to play a major role in the catalytic transformation. PMID:24299029

  16. Stability of functionalized corannulene cations [R-C20 H10 ](+) : An influence of the nature of R-Group.

    PubMed

    Li, Jingbai; da Silva Ramos, Giovana; Yu Rogachev, Andrey

    2016-09-30

    The first comprehensive theoretical study of stability of hub-functionalized corannulene cations [R-C20 H10 ](+) as the function of the nature of R-group was accomplished. The initial set of linear alkyl R-group of different length (R=(CH2 )n CH3 , n = 0-9) was augmented by groups which form stable organic cations, such as tert-butyl, isopropyl, allyl, and phenyl. Investigation of relative stability (with bonding energy as the measure) was accompanied by detailed study of changes in aromaticity using a large set of descriptors, as well as by the evaluation of energetics of possible migration of R-group from the hub-site to the spoke-position. Decrease in stability of functionalized corannulene cations with lengthening of R-group and/or replacing it with branched alkyl group was found to be the general trend. At the same time, π-conjugated groups such as allyl or phenyl ones, stabilize the system. All methods/approaches applied unambiguously indicated that the actual stability of the hub-functionalized corannulene cations is indeed a multi faceted phenomenon. Important contributions come from different interplay between attractive (ΔEorb vs. ΔEelstat ) and repulsive (ΔEPauli ) components of the bonding, from changes in aromatic behavior of rings in polyaromatic fragment, and from activation barrier for the process of migration of R-group. © 2016 Wiley Periodicals, Inc. PMID:27425181

  17. The Effectiveness of a Multidisciplinary Group Rehabilitation Program on the Psychosocial Functioning of Elderly People Who Are Visually Impaired

    ERIC Educational Resources Information Center

    Alma, Manna A.; Groothoff, Johan W.; Melis-Dankers, Bart J. M.; Suurmeijer, Theo P. B. M.; van der Mei, Sijrike F.

    2013-01-01

    Introduction: The pilot study reported here determined the effectiveness of a multidisciplinary group rehabilitation program, Visually Impaired Elderly Persons Participating (VIPP), on psychosocial functioning. Methods: The single-group pretest-posttest pilot study included 29 persons with visual impairments (aged 55 and older) who were referred…

  18. Synthesis of nine-atom deltahedral Zintl ions of germanium and their functionalization with organic groups.

    PubMed

    Gillett-Kunnath, Miriam M; Sevov, Slavi C

    2012-01-01

    Although the first studies of Zintl ions date between the late 1890's and early 1930's they were not structurally characterized until many years later. Their redox chemistry is even younger, just about ten years old, but despite this short history these deltahedral clusters ions E9(n-) (E = Si, Ge, Sn, Pb; n = 2, 3, 4) have already shown interesting and diverse reactivity and have been at the forefront of rapidly developing and exciting new chemistry. Notable milestones are the oxidative coupling of Ge9(4-) clusters to oligomers and infinite chains, their metallation, capping by transition-metal organometallic fragments, insertion of a transition-metal atom at the center of the cluster which is sometimes combined with capping and oligomerization, addition of main-group organometallic fragments as exo-bonded substituents, and functionalization with various organic residues by reactions with organic halides and alkynes. This latter development of attaching organic fragments directly to the clusters has opened up a new field, namely organo-Zintl chemistry, that is potentially fertile for further synthetic explorations, and it is the step-by-step procedure for the synthesis of germanium-divinyl clusters described herein. The initial steps outline the synthesis of an intermetallic precursor of K4Ge9 from which the Ge9(4-) clusters are extracted later in solution. This involves fused-silica glass blowing, arc-welding of niobium containers, and handling of highly air-sensitive materials in a glove box. The air-sensitive K4Ge9 is then dissolved in ethylenediamine in the box and then alkenylated by a reaction with Me3SiC≡CSiMe3. The reaction is followed by electrospray mass spectrometry while the resulting solution is used for obtaining single crystals containing the functionalized clusters [H2C=CH-Ge9-CH=CH2](2-). For this purpose the solution is centrifuged, filtered, and carefully layered with a toluene solution of 18-crown-6. Left undisturbed for a few days, the so

  19. Synthesis of Nine-atom Deltahedral Zintl Ions of Germanium and their Functionalization with Organic Groups

    PubMed Central

    Gillett-Kunnath, Miriam M.; Sevov, Slavi C.

    2012-01-01

    Although the first studies of Zintl ions date between the late 1890's and early 1930's they were not structurally characterized until many years later.1,2 Their redox chemistry is even younger, just about ten years old, but despite this short history these deltahedral clusters ions E9n- (E = Si, Ge, Sn, Pb; n = 2, 3, 4) have already shown interesting and diverse reactivity and have been at the forefront of rapidly developing and exciting new chemistry.3-6 Notable milestones are the oxidative coupling of Ge94- clusters to oligomers and infinite chains,7-19 their metallation,14-16,20-25 capping by transition-metal organometallic fragments,26-34 insertion of a transition-metal atom at the center of the cluster which is sometimes combined with capping and oligomerization,35-47 addition of main-group organometallic fragments as exo-bonded substituents,48-50 and functionalization with various organic residues by reactions with organic halides and alkynes.51-58 This latter development of attaching organic fragments directly to the clusters has opened up a new field, namely organo-Zintl chemistry, that is potentially fertile for further synthetic explorations, and it is the step-by-step procedure for the synthesis of germanium-divinyl clusters described herein. The initial steps outline the synthesis of an intermetallic precursor of K4Ge9 from which the Ge94- clusters are extracted later in solution. This involves fused-silica glass blowing, arc-welding of niobium containers, and handling of highly air-sensitive materials in a glove box. The air-sensitive K4Ge9 is then dissolved in ethylenediamine in the box and then alkenylated by a reaction with Me3SiC≡CSiMe3. The reaction is followed by electrospray mass spectrometry while the resulting solution is used for obtaining single crystals containing the functionalized clusters [H2C=CH-Ge9-CH=CH2]2-. For this purpose the solution is centrifuged, filtered, and carefully layered with a toluene solution of 18-crown-6. Left

  20. Anion Coordination in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect

    Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav; Hay, Benjamin P.

    2005-12-15

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups have been designed, synthesized, and structurally analyzed by single crystal X-ray diffraction to evaluate the efficacy of anion binding within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea???urea self-association is decreased by strengthening the intramolelcular CH???O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N?-bis(m-pyridyl)urea (BPU) and N,N?-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded chains compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO4)2, ZnSO4, Cu(NO3)2, Cu(CF3SO3)2, AgNO3 and AgSO3CH3. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion binding by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate. This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy, under contract number DE-AC05-00OR22725 with Oak Ridge National Laboratory (managed by UT-Battelle, LLC), and performed at Oak Ridge National laboratory and Pacific Northwest National Laboratory (managed by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830). This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences laboratory

  1. Classification of ion mobility spectra by functional groups using neural networks

    NASA Technical Reports Server (NTRS)

    Bell, S.; Nazarov, E.; Wang, Y. F.; Eiceman, G. A.

    1999-01-01

    Neural networks were trained using whole ion mobility spectra from a standardized database of 3137 spectra for 204 chemicals at various concentrations. Performance of the network was measured by the success of classification into ten chemical classes. Eleven stages for evaluation of spectra and of spectral pre-processing were employed and minimums established for response thresholds and spectral purity. After optimization of the database, network, and pre-processing routines, the fraction of successful classifications by functional group was 0.91 throughout a range of concentrations. Network classification relied on a combination of features, including drift times, number of peaks, relative intensities, and other factors apparently including peak shape. The network was opportunistic, exploiting different features within different chemical classes. Application of neural networks in a two-tier design where chemicals were first identified by class and then individually eliminated all but one false positive out of 161 test spectra. These findings establish that ion mobility spectra, even with low resolution instrumentation, contain sufficient detail to permit the development of automated identification systems.

  2. Long-term warming alters richness and composition of taxonomic and functional groups of arctic fungi.

    PubMed

    Geml, József; Morgado, Luis N; Semenova, Tatiana A; Welker, Jeffrey M; Walker, Marilyn D; Smets, Erik

    2015-08-01

    Fungi, including symbionts, pathogens and decomposers, play crucial roles in community dynamics and nutrient cycling in terrestrial ecosystems. Despite their ecological importance, the response of most arctic fungi to climate warming is unknown, so are their potential roles in driving the observed and predicted changes in tundra communities. We carried out deep DNA sequencing of soil samples to study the long-term effects of experimental warming on fungal communities in dry heath and moist tussock tundra in Arctic Alaska. The data presented here indicate that fungal community composition responds strongly to warming in the moist tundra, but not in the dry tundra. While total fungal richness was not significantly affected by warming, there were clear correlations among operational taxonomic unit richness of various ecological and taxonomic groups and long-term warming. Richness of ectomycorrhizal, ericoid mycorrhizal and lichenized fungi generally decreased with warming, while richness of saprotrophic, plant and animal pathogenic, and root endophytic fungi tended to increase in the warmed plots. More importantly, various taxa within these functional guilds followed opposing trends that highlight the importance of species-specific responses to warming. We recommend that species-level ecological differences be taken into account in climate change and nutrient cycling studies that involve arctic fungi. PMID:26253509

  3. Colloidal inverse bicontinuous cubic membranes of block copolymers with tunable surface functional groups

    NASA Astrophysics Data System (ADS)

    La, Yunju; Park, Chiyoung; Shin, Tae Joo; Joo, Sang Hoon; Kang, Sebyung; Kim, Kyoung Taek

    2014-06-01

    Analogous to the complex membranes found in cellular organelles, such as the endoplasmic reticulum, the inverse cubic mesophases of lipids and their colloidal forms (cubosomes) possess internal networks of water channels arranged in crystalline order, which provide a unique nanospace for membrane-protein crystallization and guest encapsulation. Polymeric analogues of cubosomes formed by the direct self-assembly of block copolymers in solution could provide new polymeric mesoporous materials with a three-dimensionally organized internal maze of large water channels. Here we report the self-assembly of amphiphilic dendritic-linear block copolymers into polymer cubosomes in aqueous solution. The presence of precisely defined bulky dendritic blocks drives the block copolymers to form spontaneously highly curved bilayers in aqueous solution. This results in the formation of colloidal inverse bicontinuous cubic mesophases. The internal networks of water channels provide a high surface area with tunable surface functional groups that can serve as anchoring points for large guests such as proteins and enzymes.

  4. Effect of bioceramic functional groups on drug binding and release kinetics

    NASA Astrophysics Data System (ADS)

    Trujillo, Christopher

    Bioceramics have been studied extensively as drug delivery systems (DDS). Those studies have aimed to tailor the drug binding and release kinetics to successfully treat infections and other diseases. This research suggests that the drug binding and release kinetics are predominantly driven by the functional groups available on the surface of a bioceramic. The goal of the present study is to explain the role of silicate and phosphate functional groups in drug binding to and release kinetics from bioceramics. alpha-cristobalite (Cris; SiO2) particles (90-150 microm) were prepared and doped with 0 microg (P-0), 39.1 microg (P-39.1), 78.2 microg (P-78.2), 165.5 microg (P-165.5) or 331 microg (P-331) of P 2O5 per gram Cris, using 85% orthophosphoric (H3PO 4) acid and thermal treatment. The material structure was analyzed using X-ray diffraction (XRD) with Rietveld Refinement and Fourier Transform Infrared (FTIR) spectroscopy with Gaussian fitting. XRD demonstrated an increase from sample P-0 (170.5373 A3) to P-331 (170.6466 A 3) in the unit cell volume as the P2O5 concentration increased in the material confirming phosphate silicate substitution in Cris. Moreover, FTIR showed the characteristic bands of phosphate functional groups of nu4 PO4/O-P-O bending, P-O-P stretching, P-O-P bending, P=O stretching, and P-O-H bending in doped Cris indicating phosphate incorporation in the silicate structure. Furthermore, FTIR showed that the nu4 PO4/O-P-O bending band around 557.6 cm-1 and P=O stretching band around 1343.9 cm-1 increased in area for samples P-39.1 to P-331 from 3.5 to 10.5 and from 10.1 to 22.4, respectively due to phosphate doping. In conjunction with the increase of the nu4 PO4/O-P-O bending band and P=O stretching band, a decrease in area of the O-Si-O bending bands around 488.1 and 629.8 cm-1 was noticed for samples P-39.1 to P-331 from 5 to 2 and from 11.8 to 5.4, respectively. Furthermore, Cris samples (200 mg, n=5 for each sample) were immersed separately in

  5. Phenotypic and Functional Plasticity of Murine Intestinal NKp46+ Group 3 Innate Lymphoid Cells.

    PubMed

    Verrier, Thomas; Satoh-Takayama, Naoko; Serafini, Nicolas; Marie, Solenne; Di Santo, James P; Vosshenrich, Christian A J

    2016-06-01

    Group 3 innate lymphoid cells (ILC3) actively participate in mucosal defense and homeostasis through prompt secretion of IL-17A, IL-22, and IFN-γ. Reports identify two ILC3 lineages: a CCR6(+)T-bet(-) subset that appears early in embryonic development and promotes lymphoid organogenesis and a CCR6(-)T-bet(+) subset that emerges after microbial colonization and harbors NKp46(+) ILC3. We demonstrate that NKp46 expression in the ILC3 subset is highly unstable. Cell fate mapping using Ncr1(CreGFP) × Rosa26(RFP) mice revealed the existence of an intestinal RFP(+) ILC3 subset (Ncr1(FM)) lacking NKp46 expression at the transcript and protein levels. Ncr1(FM) ILC3 produced more IL-22 and were distinguishable from NKp46(+) ILC3 by differential CD117, CD49a, DNAX accessory molecule-1, and, surprisingly, CCR6 expression. Ncr1(FM) ILC3 emerged after birth and persisted in adult mice following broad-spectrum antibiotic treatment. These results identify an unexpected phenotypic instability within NKp46(+) ILC3 that suggests a major role for environmental signals in tuning ILC3 functional plasticity. PMID:27183613

  6. Colloidal inverse bicontinuous cubic membranes of block copolymers with tunable surface functional groups.

    PubMed

    La, Yunju; Park, Chiyoung; Shin, Tae Joo; Joo, Sang Hoon; Kang, Sebyung; Kim, Kyoung Taek

    2014-06-01

    Analogous to the complex membranes found in cellular organelles, such as the endoplasmic reticulum, the inverse cubic mesophases of lipids and their colloidal forms (cubosomes) possess internal networks of water channels arranged in crystalline order, which provide a unique nanospace for membrane-protein crystallization and guest encapsulation. Polymeric analogues of cubosomes formed by the direct self-assembly of block copolymers in solution could provide new polymeric mesoporous materials with a three-dimensionally organized internal maze of large water channels. Here we report the self-assembly of amphiphilic dendritic-linear block copolymers into polymer cubosomes in aqueous solution. The presence of precisely defined bulky dendritic blocks drives the block copolymers to form spontaneously highly curved bilayers in aqueous solution. This results in the formation of colloidal inverse bicontinuous cubic mesophases. The internal networks of water channels provide a high surface area with tunable surface functional groups that can serve as anchoring points for large guests such as proteins and enzymes. PMID:24848240

  7. High mobility group protein 2 functionally interacts with the POU domains of octamer transcription factors.

    PubMed Central

    Zwilling, S; König, H; Wirth, T

    1995-01-01

    The octamer transcription factors Oct1 and Oct2 are involved in the transcriptional regulation of both lymphoid-specific and ubiquitously expressed genes. Their activity depends critically on their interaction with distinct cellular cofactors. Therefore, we have isolated cDNAs encoding proteins that physically interact with Oct2. Here we describe the analysis of one such clone, representing the murine homologue of high mobility group (HMG) protein 2. We have mapped the interaction domains for both proteins and have shown that HMG2 and Oct2 interact via their HMG domains and POU homeodomains, respectively. This interaction is not restricted to Oct2, as other members of the octamer transcription factor family like Oct1 and Oct6 also interact with HMG2. The interaction with HMG2 results in a marked increase in the sequence-specific DNA binding activity of the Oct proteins. Interestingly, the HMG2 protein is not present in the protein-DNA complex detected by an electrophoretic mobility shift assay. The Oct and HMG2 proteins also interact in vivo. A chimeric protein, in which the strong transactivation domain of VP16 was fused directly to the HMG domains of HMG2, stimulated the activity of an octamer-dependent reporter construct upon cotransfection. Furthermore, the expression of antisense RNA for HMG2 specifically reduces octamer-dependent transcription. These results suggest that one of the functions of HMG2 is to support the octamer transcription factors in their role as transcriptional activators. Images PMID:7720710

  8. Functional groups of forest succession as dissipative structures: an applied study.

    PubMed

    Souza, G M; Ribeiro, R V; Santos, M G; Ribeiro, H L; Oliveira, R F

    2004-08-01

    This study tested the hypothesis that dissipative efficiency of tropical tree species could be an ecological advantage in the forest succession process. Daily leaf gas exchanges of a pioneer species (Guazuma ulmifolia) and a late successional species (Cariniana legalis) were evaluated under well-irrigated conditions and by withholding irrigation. Analyses of network connectance (Cg) and plant autonomy (At) were carried out in order to assess metabolic network changes in response to environmental perturbation. As a global estimation of latent heat dissipation, the capacity to both maintain and cool leaf temperature in response to air temperature changes (deltaT = T degrees Cair - T degrees Cleaf) was evaluated. The changes observed in both the systemic parameters (Cg and At) and the physiological ones brought about by water deficit, associated with discrepant growth rates between both species, suggested that the initial formation of gap canopies composed by pioneer species could simply be a result of the higher photosynthetic rates of these species, and not necessarily because late successional species cannot cope with such a heterogeneous environment as that of a gap. Our results indicate that, in the absence of water constraints, the highest CO2 assimilation rates of pioneer species are supported by the efficiency of the whole dissipative structure, involving both degradation and dissipative processes. As a practical result, our study suggests the deltaT analysis in order to evaluate the efficiency of dissipative structures and as a aid in characterizing functional groups. PMID:15620011

  9. Trace element seasonality in marine macroalgae of different functional-form groups.

    PubMed

    Malea, Paraskevi; Chatziapostolou, Anastasia; Kevrekidis, Theodoros

    2015-02-01

    Novel information on the seasonality of element accumulation in seaweeds is provided. Seasonal patterns of As, Ba, Cd, Co, Cr, Cu, Mn, Mo, Ni, Pb, Se, Sr, U, V and Zn concentrations in macroalgae belonging to different functional-form groups (Ulva intestinalis, Ulva rigida, Codium fragile, Gracilaria gracilis) from the Thessaloniki Gulf, Aegean Sea were determined and compared. Uni- and multivariate data analyses were applied. Element concentrations generally decreased during spring and/or summer, probably due to the growth effect, but a reverse trend, particularly in Ulva species, was also observed. Most elements (Cd, Co, Cr, Cu, Mo, Ni, Pb, Sr) in Ulva species displayed a comparatively low monthly variability, indicating that the extent of seasonal variation is closely related to thallus morphology and growth strategy. In particular, these data suggest that Cd, Co, Cr, Cu, Mo, Ni, Pb and Sr contents in fast-growing, sheet-like macroalgae are less influenced by the season, compared to their contents in coarsely-branched and thick-leathery macroalgae; therefore, sheet-like macroalgae may be more appropriate to be used in biomonitoring of coastal waters. The data presented could be utilized in the development of biomonitoring programmes for the protection of coastal environments. PMID:25460058

  10. Effect of bioceramic functional groups on drug binding and release kinetics

    NASA Astrophysics Data System (ADS)

    Trujillo, Christopher

    Bioceramics have been studied extensively as drug delivery systems (DDS). Those studies have aimed to tailor the drug binding and release kinetics to successfully treat infections and other diseases. This research suggests that the drug binding and release kinetics are predominantly driven by the functional groups available on the surface of a bioceramic. The goal of the present study is to explain the role of silicate and phosphate functional groups in drug binding to and release kinetics from bioceramics. alpha-cristobalite (Cris; SiO2) particles (90-150 microm) were prepared and doped with 0 microg (P-0), 39.1 microg (P-39.1), 78.2 microg (P-78.2), 165.5 microg (P-165.5) or 331 microg (P-331) of P 2O5 per gram Cris, using 85% orthophosphoric (H3PO 4) acid and thermal treatment. The material structure was analyzed using X-ray diffraction (XRD) with Rietveld Refinement and Fourier Transform Infrared (FTIR) spectroscopy with Gaussian fitting. XRD demonstrated an increase from sample P-0 (170.5373 A3) to P-331 (170.6466 A 3) in the unit cell volume as the P2O5 concentration increased in the material confirming phosphate silicate substitution in Cris. Moreover, FTIR showed the characteristic bands of phosphate functional groups of nu4 PO4/O-P-O bending, P-O-P stretching, P-O-P bending, P=O stretching, and P-O-H bending in doped Cris indicating phosphate incorporation in the silicate structure. Furthermore, FTIR showed that the nu4 PO4/O-P-O bending band around 557.6 cm-1 and P=O stretching band around 1343.9 cm-1 increased in area for samples P-39.1 to P-331 from 3.5 to 10.5 and from 10.1 to 22.4, respectively due to phosphate doping. In conjunction with the increase of the nu4 PO4/O-P-O bending band and P=O stretching band, a decrease in area of the O-Si-O bending bands around 488.1 and 629.8 cm-1 was noticed for samples P-39.1 to P-331 from 5 to 2 and from 11.8 to 5.4, respectively. Furthermore, Cris samples (200 mg, n=5 for each sample) were immersed separately in

  11. Using Cochran's Z Statistic to Test the Kernel-Smoothed Item Response Function Differences between Focal and Reference Groups

    ERIC Educational Resources Information Center

    Zheng, Yinggan; Gierl, Mark J.; Cui, Ying

    2010-01-01

    This study combined the kernel smoothing procedure and a nonparametric differential item functioning statistic--Cochran's Z--to statistically test the difference between the kernel-smoothed item response functions for reference and focal groups. Simulation studies were conducted to investigate the Type I error and power of the proposed…

  12. Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds.

    PubMed

    Salmina, Elena S; Haider, Norbert; Tetko, Igor V

    2015-01-01

    The article describes a classification system termed "extended functional groups" (EFG), which are an extension of a set previously used by the CheckMol software, that covers in addition heterocyclic compound classes and periodic table groups. The functional groups are defined as SMARTS patterns and are available as part of the ToxAlerts tool (http://ochem.eu/alerts) of the On-line CHEmical database and Modeling (OCHEM) environment platform. The article describes the motivation and the main ideas behind this extension and demonstrates that EFG can be efficiently used to develop and interpret structure-activity relationship models. PMID:26703557

  13. The Structure and Function of Group Training Companies in Australia. Support Document

    ERIC Educational Resources Information Center

    Croce, N.; Macdonald, Duncan; Toner, Phillip; Turner, Cathy

    2004-01-01

    This document was produced by the authors based on their research for the report "Group Training in Australia: A Study of Group Training Organisations and Host Employers", and is an added resource for further information. [Full Report available at ED493992.] Support Document 2, titled " Group Training and Host Employers in Australia", is also…

  14. Building the Emotional Intelligence and Effective Functioning of Student Work Groups: Evaluation of an Instructional Program

    ERIC Educational Resources Information Center

    Peterson, Christina Hamme

    2012-01-01

    Group-based learning is common practice in university classrooms. Despite the frequent student complaint of social loafing from teammates, methods for teaching students how to address teamwork issues are rarely incorporated into group assignments. Students are instructed on their final product, rather than their group process. In this article, an…

  15. Investigating the Impact of Polymer Functional Groups on the Stability and Activity of Lysozyme-Polymer Conjugates.

    PubMed

    Lucius, Melissa; Falatach, Rebecca; McGlone, Cameron; Makaroff, Katherine; Danielson, Alex; Williams, Cameron; Nix, Jay C; Konkolewicz, Dominik; Page, Richard C; Berberich, Jason A

    2016-03-14

    Polymers are often conjugated to proteins to improve stability; however, the impact of polymer chain length and functional groups on protein structure and function is not well understood. Here we use RAFT polymerization to grow polymers of different lengths and functionality from a short acrylamide oligomer with a RAFT end group conjugated to lysozyme. We show by X-ray crystallography that enzyme structure is minimally impacted by modification with the RAFT end group. Significant activity toward the negatively charged Micrococcus lysodeicticus cell wall was maintained when lysozyme was modified with cationic polymers. Thermal and chemical stability of the conjugates was characterized using differential scanning fluorimetry and tryptophan fluorescence. All conjugates had a lower melting temperature; however, conjugates containing ionic or substrate mimicking polymers were more resistant to denaturation by guanidine hydrochloride. Our results demonstrate that tailoring polymer functionality can improve conjugate activity and minimize enzymatic inactivation by denaturants. PMID:26866284

  16. The effect of face-to-face or group education during pregnancy on sexual function of couples in Isfahan

    PubMed Central

    Bahadoran, Parvin; MohammadiMahdiabadzade, Maryam; Nasiri, Hamid; GholamiDehaghi, Ali

    2015-01-01

    Background: Pregnancy can be in conflict with sexual function which can be affected by physical and psychological changes during pregnancy. Therefore, comparison of the effect of face-to-face education with group education on sexual function during pregnancy in couples was the purpose of this research. Materials and Methods: In this quasi-experimental pre-test post-test study, 64 pregnant couples were selected and randomized in two groups in Isfahan. The data were collected using the triangulation of Female Sexual Function Index (FSFI), Brief form of Sexual Function Inventory (BSFI), and demographic characteristics questionnaires. The data were analyzed by independent t-test, paired t-test, Chi-square, analysis of covariance (ANCOVA), and analysis of variance (ANOVA) in SPSS. Results: No significant difference was found in the demographic characteristics between the two groups. Education was effective on sexual function in the two groups of women (P < 0.001), but no significant difference was found between the two groups (P = 0.61). Also, education was effective on sexual function of men in both the groups (P < 0.001) and there was a significant difference between the two groups (P = 0.003). Meanwhile, there was no significant difference between couples regarding the education (P = 0.104). Conclusions: The results of the study showed that type of education plays a role in improvement of sexual function in pregnancy. In addition, sex education is effective in prevention of sexual disorders in pregnancy. Therefore, having a special approach toward sex education classes during pregnancy is important for the health providers, particularly midwifery professionals. PMID:26457096

  17. Functional Group Composition of Semivolatile Compounds Present in Submicron Organic Aerosol

    NASA Astrophysics Data System (ADS)

    Ruggeri, G.; Modini, R. L.; Iannarelli, R.; Rossi, M. J.; Takahama, S.

    2014-12-01

    Semivolatile organic compounds can partition between gas and particle phase in atmospheric conditions and can be volatilized and lost when the aerosol sampling is performed onto PTFE filters (Eatough et al., 1993). In this work, semivolatile compounds are collected onto carbon impregnated glass fiber-cellulose filters placed in series after an activated carbon denuder and PTFE filter which collects submicron aerosol particles of low volatility (Subramanian et al., 2004). The semivolatile compounds accumulated on the cellulose-glass fiber filters are desorbed by vacuum and injected into a stainless steel chamber that enables cold-trapping. The vapors in this chamber are condensed onto a low-temperature silicon window, and the composition of deposited vapors are analysed by transmission-mode Fourier Transform Infrared (FTIR) spectroscopy (Delval and Rossi, 2004). Functional group composition of semivolatile compounds that can be desorbed from the aerosol phase and its relationship with the apparent low-volatile fraction composition will be presented. Eatough, D.J., Wadsworth, A., Eatough, D.A., Crawford, J.W., Hansen, L.D., Lewis, E.A., 1993. A multiple-system, multi-channel diffusion denuder sampler for the determination of fine-particulate organic material in the atmosphere. Atmospheric Environment. Part A. General Topics 27, 1213-1219. Subramanian, R., Khlystov, A.Y., Cabada, J.C., Robinson, A.L., 2004. Positive and negative artifacts in particulate organic carbon measurements with denuded and undenuded sampler configurations. Aerosol Science and Technology 38, 27-48. Delval, C., Rossi, M.J., 2004. The kinetics of condensation and evaporation of H2O from pure ice in the range 173-223 K: a quartz crystal microbalance study. Physical Chemistry Chemical Physics 6, 4665-4676.

  18. Infrared spectra and density functional theory calculations of group 10 transition metal sulfide molecules and complexes.

    PubMed

    Liang, Binyong; Wang, Xuefeng; Andrews, Lester

    2009-04-01

    Laser-ablated Ni, Pd, and Pt atoms were reacted with sulfur molecules emerging from a microwave discharge in argon during condensation at 7 K. Reaction products were identified from matrix infrared spectra, sulfur isotopic shifts, spectra of sulfur isotopic mixtures, and frequencies from density functional calculations. The strongest absorptions are observed at 597.9, 596.1, and 583.6 cm(-1), respectively, for the group 10 metals. These absorptions show large sulfur-34 shifts and 32/34 isotopic frequency ratios (1.0282, 1.0285, 1.0298) that are appropriate for S-S stretching modes. Of most importance, mixed 32/34 isotopic 1/4/4/2/4/1 sextets identify this product with two equivalent S(2) molecules containing equivalent atomic positions as the bisdisulfur pi complexes M(S(2))(2). Our DFT calculations find stable D(2h) structures with B(1u) ground states and intense b(1u) infrared active modes a few wavenumbers higher than the observed values. A minor Ni product at 505.8, 502.7 cm(-1) shows the proper sulfur-34 shift for assignment to (58)NiS, (60)NiS. Another major product with Pt at 512.2 cm(-1) reveals an asymmetric triplet absorption with mixed sulfur 32/34, which is appropriate for assignment to the SPtS disulfide molecule. A weak 491.7 cm(-1) peak exhibits the sulfur-34 shift expected for PtS, and this assignment follows. PMID:19281209

  19. Preparation and Sonodynamic Antitumor Effect of Protohemin-Conjugated Multiwalled Carbon Nanotubes Functionalized with Carboxylic Group.

    PubMed

    Wang, Chuan-Jin; Li, Wei

    2016-05-01

    Preclinical Research Sonodynamic therapy (SDT) is a cutting edge approach to treating cancer that involves necrosis and/or apoptosis. Multiwalled carbon nanotubes functionalized with carboxylic groups (MWCNTs-COOH) due their physicochemical structure represent a novel drug delivery system in the field of nanomedicine. The purpose of the research reported in this paper was to increase the antitumor potency and reduce the potential side effects of protohemin (Ph), a sonosensitizer for SDT, which was noncovalently encapsulated into MWCNTs-COOH (MWCNTs-Ph). The Ph loading efficiency in MWCNTs-COOH carrier was determined as approximately 68.8% (w/w). The growth inhibition rate of MWCNTs-Ph (Ph: 180 μg/mL) was approximately 95 ± 8.5%, whereas Ph-F (Ph: 180 μg/mL) inhibited 58 ± 4.5% of tumor cell. Ph (Ph: 180 μg/mL) alone had no antitumor effect in HepG-2 cells using ultrasound treatment at 1.0 MHz and 0.5 W/cm(2) for 100 s. Assessment of the antitumor effects of MWCNTs-Ph and Ph-F at day 11 after SDT showed that he tumor inhibition ratio for MWCNTs-Ph (6.18 × 10(-2) g·kg(-1) ·d(-1) ) was 82.8%, twice that of Ph-F (6.18 × 10(-2) g·kg(-1) ·d(-1) ) ay 41.8%. In conclusion, MWCNTs-Ph had increased antitumor efficiency and also decreased potential side effects. Drug Dev Res 77 : 152-158, 2016. © 2016 Wiley Periodicals, Inc. PMID:27029561

  20. THE ARECIBO LEGACY FAST ALFA SURVEY. IX. THE LEO REGION H I CATALOG, GROUP MEMBERSHIP, AND THE H I MASS FUNCTION FOR THE LEO I GROUP

    SciTech Connect

    Stierwalt, Sabrina; Haynes, Martha P.; Giovanelli, Riccardo; Martin, Ann M.; Kent, Brian R.; Saintonge, Amelie; Karachentsev, Igor D.; Karachentseva, Valentina E. E-mail: haynes@astro.cornell.edu E-mail: amartin@astro.cornell.edu E-mail: amelie@physik.uzh.ch E-mail: vkarach@observ.univ.kiev.ua

    2009-08-15

    We present the catalog of H I sources extracted from the ongoing Arecibo Legacy Fast ALFA (ALFALFA) extragalactic H I line survey, found within the sky region bounded by 9{sup h}36{sup m} < {alpha} < 11{sup h}36{sup m} and +08{sup 0} < {delta} < +12{sup 0}. The H I catalog presented here for this 118 deg{sup 2} region is combined with the ones derived from surrounding regions also covered by the ALFALFA survey to examine the large-scale structure in the complex Leo region. Because of the combination of wide sky coverage and superior sensitivity, spatial and spectral resolution, the ALFALFA H I catalog of the Leo region improves significantly on the numbers of low H I mass sources as compared with those found in previous H I surveys. The H I mass function of the Leo I group presented here is dominated by low-mass objects: 45 of the 65 Leo I members have M{sub H{sub l}}<10{sup 8} M-odot, yielding tight constraints on the low-mass slope of the Leo I H I mass function. The best-fit slope is {alpha} {approx_equal} -1.41 + 0.2 - 0.1. A direct comparison between the ALFALFA H I line detections and an optical search of the Leo I region proves the advantage of the ALFALFA strategy in finding low-mass, gas-rich dwarfs. These results suggest the existence of a significant population of low surface brightness, gas-rich, yet still very low H I mass galaxies, and may reflect the same type of morphological segregation as is seen in the Local Group. While the low-mass end slope of the Leo I H I mass function is steeper than that determined for luminosity functions of the group, the slope still falls short of the values predicted by simulations of structure formation in the lambda cold dark matter paradigm.

  1. A GROUP-GALAXY CROSS-CORRELATION FUNCTION ANALYSIS IN zCOSMOS

    SciTech Connect

    Knobel, C.; Lilly, S. J.; Carollo, C. M.; Caputi, K.; Contini, T.; Kneib, J.-P.; Le Fevre, O.; Renzini, A.; Scodeggio, M.; Franzetti, P.; Garilli, B.; Zamorani, G.; Bardelli, S.; Bolzonella, M.; Bongiorno, A.; Cucciati, O.; Iovino, A.; De la Torre, S.; De Ravel, L.; and others

    2012-08-10

    We present a group-galaxy cross-correlation analysis using a group catalog produced from the 16,500 spectra from the optical zCOSMOS galaxy survey. Our aim is to perform a consistency test in the redshift range 0.2 {<=} z {<=} 0.8 between the clustering strength of the groups and mass estimates that are based on the richness of the groups. We measure the linear bias of the groups by means of a group-galaxy cross-correlation analysis and convert it into mass using the bias-mass relation for a given cosmology, checking the systematic errors using realistic group and galaxy mock catalogs. The measured bias for the zCOSMOS groups increases with group richness as expected by the theory of cosmic structure formation and yields masses that are reasonably consistent with the masses estimated from the richness directly, considering the scatter that is obtained from the 24 mock catalogs. Some exceptions are the richest groups at high redshift (estimated to be more massive than 10{sup 13.5} M{sub Sun }), for which the measured bias is significantly larger than for any of the 24 mock catalogs (corresponding to a 3{sigma} effect), which is attributed to the extremely large structure that is present in the COSMOS field at z {approx} 0.7. Our results are in general agreement with previous studies that reported unusually strong clustering in the COSMOS field.

  2. First Functional and Mutational Analysis of Group 3 N-Acetylneuraminate Lyases from Lactobacillus antri and Lactobacillus sakei 23K

    PubMed Central

    García-García, María Inmaculada; Gil-Ortiz, Fernando; García-Carmona, Francisco; Sánchez-Ferrer, Álvaro

    2014-01-01

    N-acetyl neuraminate lyases (NALs) catalyze the reversible aldol cleavage of N-acetyl neuraminic acid (Neu5Ac) to pyruvate and N-acetyl-D-mannosamine (ManNAc). Previous phylogenetic studies divided NALs into four different groups. Groups 1 and 2 have been well characterized at both kinetic and molecular levels, but no NAL from group 3 has been studied to date. In this work, a functional characterization of two group 3 members was performed using the recombinant NALs from Lactobacillus antri and Lactobacillus sakei 23K, revealing an optimal pH of between 6.0 and 7.0, low stability at basic pHs (>8.0), low optimal temperatures and, especially, low catalytic efficiency compared with their counterparts in group 1 and 2. The mutational analysis carried out showed that a plausible molecular reason for the low activity shown by Lactobacillus antri and Lactobacillus sakei 23k NALs compared with group 1 and 2 NALs could be the relatively small sugar-binding pocket they contain. A functional divergence analysis concluding that group 3 is more closely related to group 2 than to group 1. PMID:24817128

  3. Amino and Acetamide Functional Group Effects on the Ionization and Fragmentation of Sugar Chains in Positive-Ion Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Yamagaki, Tohru; Sugahara, Kohtaro; Watanabe, Takehiro

    2014-01-01

    To elucidate the influence of amino (-NH2) and acetamide (-NHCOCH3, -NAc) groups in sugar chains on their ionization and fragmentation, cycloamyloses (cyclodextrins, CyDs) and lacto-oligosaccharide are analyzed by MALDI TOF/TOF and ESI Q-TOF mass spectrometry. CyD derivatives substituted by amino or acetamide groups are ideal analytes to extract the function group effects, which are amino-CyD with one hexosamine (HexNH2) and acetamide-CyD with one N-acetyl hexosamine (HexNAc). Interestingly, the relative ion intensities and isotope-like patterns in their product ion spectra depend on the functional groups and ion forms of sugar chains. Consequently, the results indicate that a proton (H+) localizes on the amino group of the amino sugar, and that the proton (H+) induces their fragmentation. Sodium cation (Na+) attachment is independent from amino group and exerts no influence on their fragmentation patterns in amino group except for mono- and disaccharide fragment ions because there is the possibility of the reducing end effect. In contrast, a sodium cation localizes much more frequently on the acetamide group in acetamide-CyDs because the chemical species with HexNAc are stable. Thus, their ions with HexNAc are abundant. These results are consistent with the fragmentation of lacto-neo- N-tetraose and maltotetraose, suggesting that a sodium cation generally localizes much more frequently on the acetamide group in sugar chains.

  4. Bioassessment of water quality status using a potential bioindicator based on functional groups of planktonic ciliates in marine ecosystems.

    PubMed

    Xu, Henglong; Yong, Jiang; Xu, Guangjian

    2016-09-15

    The feasibility of a potential ecological indicator based on functional groups of planktonic ciliates for bioassessment of water quality status were studied in a bay, northern Yellow Sea. Samples were biweekly collected at five stations with different water quality status during a 1-year period. The multivariate approach based on "bootstrap-average" analysis was used to summarize the spatial variation in functional structure of the samples. The functional patterns represented a significant spatial variability, and were significantly correlated with the changes of nutrients (mainly nitrate nitrogen, NO3-N), alone or in combination with dissolve oxygen and salinity among five stations. The functional diversity represented a clear spatial variation among five stations, and was found to be significantly related to the nutrient NO3-N. According to the results, we suggest that the ecological parameter based on functional groups of planktonic ciliates may be used as a potential bioindicator of water quality status in marine ecosystems. PMID:27318762

  5. Contribution of different functional groups to the diet of major predatory fishes at a seagrass meadow in northeastern Japan

    NASA Astrophysics Data System (ADS)

    Yamada, Katsumasa; Hori, Masakazu; Tanaka, Yoshiyuki; Hasegawa, Natsuki; Nakaoka, Masahiro

    2010-01-01

    We examined the variation in habitat use and diet of three dominant fish species ( Myoxocephalus brandti, Pholidapus dybowskii, and Pholis crassispina) in a seagrass meadow in the Akkeshi-ko estuary in northeastern Japan, where broad and dense Zostera marina beds exist, using a semi-quantitative census of the fishes and analyses of their stomach contents. Differences among the three fish species in the temporal variation in abundance of each age class (mainly 1- and 2-year age classes) indicated that the temporal pattern of utilization of the seagrass meadow were different among them. In the semi-quantitative dietary analysis, two prey categories, i.e., taxonomic group (order and suborder) and functional group, were used to explain the variation in prey composition with size-dependent changes. The six prey functional groups were classified based on the ecological traits of the prey, i.e., trophic level, size, and life type (habitat and behavior). Ontogenetic shifts in prey of the three fish species could be fully explained by a combination of the two prey categories, and not by the use of only one category (taxonomic or functional group). The pattern of ontogenetic shifts in prey differed among the fish species and size (age) classes. These results indicate that segregation of habitat (seagrass meadow) and prey group (taxonomic and functional group) is performed among the three species, which may contribute to their coexistence in this estuary.

  6. Effects of oxygen functional groups on the enhancement of the hydrogen spillover of Pd-doped activated carbon.

    PubMed

    Chung, Tsui-Yun; Tsao, Cheng-Si; Tseng, Hui-Ping; Chen, Chien-Hung; Yu, Ming-Sheng

    2015-03-01

    The hydrogen storage performance of Pd-doped oxidized activated carbon (Pd/AC-ox) with various oxygen contents or functional groups was investigated. The surface chemistry of the Pd/AC-ox sample was modified by treatment with hydrogen gas. Temperature-programmed desorption was performed to characterize the oxygen functional groups in each sample. In this study, low- and high-pressure hydrogen adsorption isotherm experiments were conducted using a static volumetric measurement at room temperature (RT) and pressures of up to 8 MPa. The results showed that increasing the oxygen content and functional groups on the surface of the Pd/AC-ox significantly improved the reversible RT hydrogen storage capacity due to the spillover effect. The hydrogen spillover enhancement factors at 0.12 MPa were greater than 100% for all samples. The hydrogen uptake of Pd/AC-ox1 at RT and 8 MPa with an oxygen content of 8.94 wt.% was 0.37 wt.%, which was 48% greater than that of Pd-free AC-ox (0.25 wt.%). In addition, the hydrogen uptake of Pd/AC-ox3 with lower oxygen contents demonstrates that the hydrogen spillover enhancement gradually disappears when the pressure is increased to more than 2 MPa (i.e., a transition from spillover to physisorption). The surface diffusion, or reversible adsorption, of the spiltover H atoms, which is enhanced by oxygen functional groups, was affected by a threshold amount of oxygen groups (such as hydroxyl groups). PMID:25490569

  7. Social categorization of social robots: anthropomorphism as a function of robot group membership.

    PubMed

    Eyssel, Friederike; Kuchenbrandt, Dieta

    2012-12-01

    Previous work on social categorization has shown that people often use cues such as a person's gender, age, or ethnicity to categorize and form impressions of others. The present research investigated effects of social category membership on the evaluation of humanoid robots. More specifically, participants rated a humanoid robot that either belonged to their in-group or to a national out-group with regard to anthropomorphism (e.g., mind attribution, warmth), psychological closeness, contact intentions, and design. We predicted that participants would show an in-group bias towards the robot that ostensibly belonged to their in-group--as indicated by its name and location of production. In line with our hypotheses, participants not only rated the in-group robot more favourably--importantly, they also anthropomorphized it more strongly than the out-group robot. Our findings thus document that people even apply social categorization processes and subsequent differential social evaluations to robots. PMID:22103234

  8. Functional Foods Programs Serve as a Vehicle to Provide Nutrition Education to Groups

    ERIC Educational Resources Information Center

    Cirignano, Sherri M.

    2011-01-01

    An increase in consumer interest in functional foods provides an opportunity for FCS educators to use this topic in Extension programming to promote current nutrition recommendations. The Functional Foods for Life Educational Programs (FFL) are a curriculum of six evidence-based mini-seminars that highlight specific functional foods that have the…

  9. Soil nutrient heterogeneity modulates ecosystem responses to changes in the identity and richness of plant functional groups

    PubMed Central

    García-Palacios, Pablo; Maestre, Fernando T.; Gallardo, Antonio

    2015-01-01

    Summary Recent research has shown that biodiversity may has its greatest impact on ecosystem functioning in heterogeneous environments. However, the role of soil heterogeneity as a modulator of ecosystem responses to changes in biodiversity remains poorly understood, as few biodiversity studies have explicitly considered this important ecosystem feature. We conducted a microcosm experiment over two growing seasons to evaluate the joint effects of changes in plant functional groups (grasses, legumes, non-legume forbs and a combination of them), spatial distribution of soil nutrients (homogeneous and heterogeneous) and nutrient availability (50 and 100 mg of nitrogen [N] added as organic material) on plant productivity and surrogates of carbon, phosphorous and N cycling (β-glucosidase and acid phosphatase enzymes and in situ N availability, respectively). Soil nutrient heterogeneity interacted with nutrient availability and plant functional diversity to determine productivity and nutrient cycling responses. All the functional groups exhibited precise root foraging patterns. Above- and belowground productivity increased under heterogeneous nutrient supply. Surrogates of nutrient cycling were not directly affected by soil nutrient heterogeneity. Regardless of their above- and belowground biomass, legumes increased the availability of soil inorganic N and the activity of the acid phosphatase and β-glucosidase enzymes. Our study emphasizes the role of soil nutrient heterogeneity as a modulator of ecosystem responses to changes in functional diversity beyond the species level. Functional group identity, rather than richness, can play a key role in determining the effects of biodiversity on ecosystem functioning. Synthesis. Our results highlight the importance of explicitly considering soil heterogeneity in diversity-ecosystem functioning experiments, where the identity of the plant functional group is of major importance. Such consideration will improve our ability to

  10. Functions of an Adult Sickle Cell Group: Education, Task Orientation, and Support.

    ERIC Educational Resources Information Center

    Butler, Dennis J.; Beltran, Lou R.

    1993-01-01

    Reports on development of adult sickle cell support group and provides description of psychosocial factors most prevalent in patients' lives (anxiety about death, disruption of social support network, disability, dependence on pain medication, conflicts with health care providers). Notes that support group enhanced participants' knowledge about…

  11. Economically Functional Considerations for an Interactional House Plan, Senior High School (Task Group Report).

    ERIC Educational Resources Information Center

    Paul, Warren I.

    A task group was charged with remodeling an existing connected old building-new building complex to make it feasible for a house-oriented senior high school educational program. Constraints to be resolved were keeping costs low, maintaining departmental proximity while encouraging interdisciplinary activities, providing for small groups, and…

  12. Process for depositing thin film layers onto surfaces modified with organic functional groups and products formed thereby

    DOEpatents

    Tarasevich, B.J.; Rieke, P.C.

    1998-06-02

    A method is provided for producing a thin film product, comprising a first step in which an underlying substrate of a first material is provided. The underlying substrate includes a plurality of unmodified sites. The underlying substrate is then chemically modified wherein a plurality of organic functional groups are attached to a plurality of the unmodified sites. The arrangement and type of the functional group used can be selected for the purpose of controlling particular properties of the second material deposited. A thin film layer of at least one second material is then deposited onto the chemically modified underlying substrate. This can be accomplished by connecting the thin film to the underlying substrate by binding the thin film to the functional groups. 5 figs.

  13. Process for depositing thin film layers onto surfaces modified with organic functional groups and products formed thereby

    DOEpatents

    Tarasevich, Barbara J.; Rieke, Peter C.

    1998-01-01

    A method is provided for producing a thin film product, comprising a first step in which an underlying substrate of a first material is provided. The underlying substrate includes a plurality of unmodified sites. The underlying substrate is then chemically modified wherein a plurality of organic functional groups are attached to a plurality of the unmodified sites. The arrangement and type of the functional group used can be selected for the purpose of controlling particular properties of the second material deposited. A thin film layer of at least one second material is then deposited onto the chemically modified underlying substrate. This can be accomplished by connecting the thin film to the underlying substrate by binding the thin film to the functional groups.

  14. One step solvothermal synthesis of functional hybrid γ-Fe2O3/carbon hollow spheres with superior capacities for heavy metal removal.

    PubMed

    Cui, Hao-Jie; Cai, Jie-Kui; Zhao, Huan; Yuan, Baoling; Ai, Cuiling; Fu, Ming-Lai

    2014-07-01

    One-step hydrothermal method was developed to prepare hybrid γ-Fe2O3/carbon hollow spheres with a predominant orientation (111) plane of γ-Fe2O3 and rich oxygen-containing functional groups on carbon. The resulting functional hybrid exhibited extremely high adsorption capacities for toxic Pb(II) and Cr(VI) ions in solutions with easy magnetic separation. The ease of synthesis and low cost, coupled with the efficient and rapid removal of toxic heavy metal ions, make hybrid γ-Fe2O3/carbon hollow spheres an attractive adsorbent for the purification of waste and contaminated water. PMID:24776674

  15. Functional renormalization-group approaches, one-particle (irreducible) reducible with respect to local Green’s functions, with dynamical mean-field theory as a starting point

    SciTech Connect

    Katanin, A. A.

    2015-06-15

    We consider formulations of the functional renormalization-group (fRG) flow for correlated electronic systems with the dynamical mean-field theory as a starting point. We classify the corresponding renormalization-group schemes into those neglecting one-particle irreducible six-point vertices (with respect to the local Green’s functions) and neglecting one-particle reducible six-point vertices. The former class is represented by the recently introduced DMF{sup 2}RG approach [31], but also by the scale-dependent generalization of the one-particle irreducible representation (with respect to local Green’s functions, 1PI-LGF) of the generating functional [20]. The second class is represented by the fRG flow within the dual fermion approach [16, 32]. We compare formulations of the fRG approach in each of these cases and suggest their further application to study 2D systems within the Hubbard model.

  16. Defining Planktonic Protist Functional Groups on Mechanisms for Energy and Nutrient Acquisition: Incorporation of Diverse Mixotrophic Strategies.

    PubMed

    Mitra, Aditee; Flynn, Kevin J; Tillmann, Urban; Raven, John A; Caron, David; Stoecker, Diane K; Not, Fabrice; Hansen, Per J; Hallegraeff, Gustaaf; Sanders, Robert; Wilken, Susanne; McManus, George; Johnson, Mathew; Pitta, Paraskevi; Våge, Selina; Berge, Terje; Calbet, Albert; Thingstad, Frede; Jeong, Hae Jin; Burkholder, JoAnn; Glibert, Patricia M; Granéli, Edna; Lundgren, Veronica

    2016-04-01

    Arranging organisms into functional groups aids ecological research by grouping organisms (irrespective of phylogenetic origin) that interact with environmental factors in similar ways. Planktonic protists traditionally have been split between photoautotrophic "phytoplankton" and phagotrophic "microzooplankton". However, there is a growing recognition of the importance of mixotrophy in euphotic aquatic systems, where many protists often combine photoautotrophic and phagotrophic modes of nutrition. Such organisms do not align with the traditional dichotomy of phytoplankton and microzooplankton. To reflect this understanding, we propose a new functional grouping of planktonic protists in an eco-physiological context: (i) phagoheterotrophs lacking phototrophic capacity, (ii) photoautotrophs lacking phagotrophic capacity, (iii) constitutive mixotrophs (CMs) as phagotrophs with an inherent capacity for phototrophy, and (iv) non-constitutive mixotrophs (NCMs) that acquire their phototrophic capacity by ingesting specific (SNCM) or general non-specific (GNCM) prey. For the first time, we incorporate these functional groups within a foodweb structure and show, using model outputs, that there is scope for significant changes in trophic dynamics depending on the protist functional type description. Accordingly, to better reflect the role of mixotrophy, we recommend that as important tools for explanatory and predictive research, aquatic food-web and biogeochemical models need to redefine the protist groups within their frameworks. PMID:26927496

  17. Plant Diversity Surpasses Plant Functional Groups and Plant Productivity as Driver of Soil Biota in the Long Term

    PubMed Central

    Eisenhauer, Nico; Milcu, Alexandru; Sabais, Alexander C. W.; Bessler, Holger; Brenner, Johanna; Engels, Christof; Klarner, Bernhard; Maraun, Mark; Partsch, Stephan; Roscher, Christiane; Schonert, Felix; Temperton, Vicky M.; Thomisch, Karolin; Weigelt, Alexandra; Weisser, Wolfgang W.; Scheu, Stefan

    2011-01-01

    Background One of the most significant consequences of contemporary global change is the rapid decline of biodiversity in many ecosystems. Knowledge of the consequences of biodiversity loss in terrestrial ecosystems is largely restricted to single ecosystem functions. Impacts of key plant functional groups on soil biota are considered to be more important than those of plant diversity; however, current knowledge mainly relies on short-term experiments. Methodology/Principal Findings We studied changes in the impacts of plant diversity and presence of key functional groups on soil biota by investigating the performance of soil microorganisms and soil fauna two, four and six years after the establishment of model grasslands. The results indicate that temporal changes of plant community effects depend on the trophic affiliation of soil animals: plant diversity effects on decomposers only occurred after six years, changed little in herbivores, but occurred in predators after two years. The results suggest that plant diversity, in terms of species and functional group richness, is the most important plant community property affecting soil biota, exceeding the relevance of plant above- and belowground productivity and the presence of key plant functional groups, i.e. grasses and legumes, with the relevance of the latter decreasing in time. Conclusions/Significance Plant diversity effects on biota are not only due to the presence of key plant functional groups or plant productivity highlighting the importance of diverse and high-quality plant derived resources, and supporting the validity of the singular hypothesis for soil biota. Our results demonstrate that in the long term plant diversity essentially drives the performance of soil biota questioning the paradigm that belowground communities are not affected by plant diversity and reinforcing the importance of biodiversity for ecosystem functioning. PMID:21249208

  18. Syntheses and Structures of Functionalized [9]Cycloparaphenylenes as Carbon Nanohoops Bearing Carbomethoxy and N-Phenylphthalimido Groups.

    PubMed

    Li, Shuangjiang; Huang, Changfeng; Thakellapalli, Haresh; Farajidizaji, Behzad; Popp, Brian V; Petersen, Jeffrey L; Wang, Kung K

    2016-05-01

    Functionalized [9]cycloparaphenylenes ([9]CPPs) bearing nine aromatic units in the macrocyclic structures were synthesized. The macrocyclic structures were substituted with carbomethoxy or N-phenylphthalimido groups. The Diels-Alder reaction of (E,E)-1,4-bis(4-bromophenyl)-1,3-butadiene or a related diene with dimethyl acetylenedicarboxylate followed by the nickel-mediated homocoupling reactions and oxidative aromatization produced the functionalized [9]CPPs. Treatment of a resultant [9]CPP with aniline or 1,4-diaminobenzene gave the corresponding N-phenylphthalimides. The X-ray structure of a [9]CPP bearing six carbomethoxy groups was obtained. PMID:27101316

  19. Thermal-nutritional regulation of functional groups in running water ecosystems. Technical progress report, October 1, 1978-November 1, 1980

    SciTech Connect

    Cummins, K.W.

    1980-11-01

    The research encompassed three general areas: (1) characterization of stream macroinvertebrate functional feeding groups (shredders, collectors, scrapers, and predators) based on morphological and behavioral adaptations and food-source-specific growth responses of selected species; (2) demonstration of the relative importance of temperature and food quality (in which maximum quality is defined as that producing the most growth) in controlling growth rate and survivorship of stream functional groups; and (3) derivation and refinement of conceptual and quantitative models of stream ecosystem structure and function, with particular emphasis on detrital processing. Verification of the functional group concept as a tool for assessing and predicting is reflected in alterations of the relative dominance of various functional groups. Food quality can strongly influence the growth rates of shredders, collectors and scrapers and override the effects of temperature in a number of cases. Gathering collectors may select food particles by size (or at least be restricted to a limited portion of the total range available) but representative species do not appear to select for quality.

  20. Effects of stocking rates on functional group diversity and forage quality in rangeland of Qilian Mountain, China.

    PubMed

    Zhanq, Yan; Chen, Xianjiang; Cheng, Yunxiang; Chang, Shenghua; Hou, Fujiang

    2015-07-01

    The present study aimed at investigating a balance between environment and livestock grazing, through identifying appropriate stocking rate in rangeland with highest biodiversity and forage quality. The experiment was carried out to determine the effects of six stocking rates on Shannon Weiner index of functional group diversity and nutritive value and relationship between them in the edge of the Tibetan plateau of China. The results showed that abundance of functional group diversity indices were significantly influenced by stocking rates (p < 0.05) and the highest appeared in 2.5 and 2.6 animal month unit (AMU) ha(-1)'. There were significant differences in forage content of nitrogen (N), water-soluble carbohydrate (WSC), neutral detergent fiber (NDF) and acid detergent fiber (ADF) under stocking rates (p<0.05). There were higher N and WSC content but lower NDF and ADF content under 2.5 and 2.6 AMU ha(-1) than other stocking rates. Positive relationship was found between all functional group diversity indices and N and WSC content of community but negative relationship between all functional group diversity indices and NDF and ADF content of community. All the results represented that moderate control of stocking rates was an effective management measure to protect functional diversity, improve forage quality and sustain rangeland health. PMID:26387344

  1. Bi-invariant functions on the group of transformations leaving a measure quasi-invariant

    SciTech Connect

    Neretin, Yu A

    2014-09-30

    Let Gms be the group of transformations of a Lebesgue space leaving the measure quasi-invariant. Let Ams be a subgroup of it consisting of transformations preserving the measure. We describe canonical forms of double cosets of Gms by the subgroup Ams and show that all continuous Ams-bi-invariant functions on Gms are functionals of the distribution of a Radon-Nikodym derivative. Bibliography: 14 titles.

  2. 14 CFR Section 10 - Functional Classification-Operating Expenses of Group I Air Carriers

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 4 2013-01-01 2013-01-01 false Functional Classification-Operating... REPORTS FOR LARGE CERTIFICATED AIR CARRIERS Profit and Loss Classification Section 10 Functional... equipment as may be required to meet operating and safety standards; in inspecting or checking property...

  3. 14 CFR Section 10 - Functional Classification-Operating Expenses of Group I Air Carriers

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 14 Aeronautics and Space 4 2014-01-01 2014-01-01 false Functional Classification-Operating... REPORTS FOR LARGE CERTIFICATED AIR CARRIERS Profit and Loss Classification Section 10 Functional... equipment as may be required to meet operating and safety standards; in inspecting or checking property...

  4. Extracting Intrinsic Functional Networks with Feature-Based Group Independent Component Analysis

    ERIC Educational Resources Information Center

    Calhoun, Vince D.; Allen, Elena

    2013-01-01

    There is increasing use of functional imaging data to understand the macro-connectome of the human brain. Of particular interest is the structure and function of intrinsic networks (regions exhibiting temporally coherent activity both at rest and while a task is being performed), which account for a significant portion of the variance in…

  5. Frequency perception of individual and group successes as a function of competition, coaction, and isolation.

    PubMed

    Janssens, L; Nuttin, J R

    1976-11-01

    The frequency perception of successful and unsuccessful outcomes obtained in serial tasks was investigated in two experiments. Subjects were assigned to serial tasks in which the outcome stimuli ("right" and "wrong") immediately followed subjects' responses to each task item. Subjects' perceptual judgment about the number of "rights and wrongs" obtained was requested at the end of the serial task (incidental event perception). In Experiment 1, subjects performing in groups of four were compared with individual performers both in competing and noncompeting (coacting) conditions. In Experiment 2, the influence of verbal communication and competition versus isolation was examined. Significant and predicted differences in frequeency perception were found (a) in group performers as compared with individual performers, (b) in groups with verbal communication as compared with groups without verbal communication, and (c) in competing groups as compared with noncompeting, especially isolated, groups. The frequency perception of success is discussed in the context of impression formation processes, and its impact on person perception and learning is mentioned. A tentative explanation in terms of affective and cognitive processes related to social interaction is submitted. PMID:993983

  6. Comparative genomics and functional analysis of the 936 group of lactococcal Siphoviridae phages

    PubMed Central

    Murphy, James; Bottacini, Francesca; Mahony, Jennifer; Kelleher, Philip; Neve, Horst; Zomer, Aldert; Nauta, Arjen; van Sinderen, Douwe

    2016-01-01

    Genome sequencing and comparative analysis of bacteriophage collections has greatly enhanced our understanding regarding their prevalence, phage-host interactions as well as the overall biodiversity of their genomes. This knowledge is very relevant to phages infecting Lactococcus lactis, since they constitute a significant risk factor for dairy fermentations. Of the eighty four lactococcal phage genomes currently available, fifty five belong to the so-called 936 group, the most prevalent of the ten currently recognized lactococcal phage groups. Here, we report the genetic characteristics of a new collection of 936 group phages. By combining these genomes to those sequenced previously we determined the core and variable elements of the 936 genome. Genomic variation occurs across the 936 phage genome, such as genetic elements that (i) lead to a +1 translational frameshift resulting in the formation of additional structures on the phage tail, (ii) specify a double neck passage structure, and (iii) encode packaging module-associated methylases. Hierarchical clustering of the gene complement of the 936 group phages and nucleotide alignments allowed grouping of the ninety 936 group phages into distinct clusters, which in general appear to correspond with their geographical origin. PMID:26892066

  7. Integrated Analysis and Visualization of Group Differences in Structural and Functional Brain Connectivity: Applications in Typical Ageing and Schizophrenia.

    PubMed

    Langen, Carolyn D; White, Tonya; Ikram, M Arfan; Vernooij, Meike W; Niessen, Wiro J

    2015-01-01

    Structural and functional brain connectivity are increasingly used to identify and analyze group differences in studies of brain disease. This study presents methods to analyze uni- and bi-modal brain connectivity and evaluate their ability to identify differences. Novel visualizations of significantly different connections comparing multiple metrics are presented. On the global level, "bi-modal comparison plots" show the distribution of uni- and bi-modal group differences and the relationship between structure and function. Differences between brain lobes are visualized using "worm plots". Group differences in connections are examined with an existing visualization, the "connectogram". These visualizations were evaluated in two proof-of-concept studies: (1) middle-aged versus elderly subjects; and (2) patients with schizophrenia versus controls. Each included two measures derived from diffusion weighted images and two from functional magnetic resonance images. The structural measures were minimum cost path between two anatomical regions according to the "Statistical Analysis of Minimum cost path based Structural Connectivity" method and the average fractional anisotropy along the fiber. The functional measures were Pearson's correlation and partial correlation of mean regional time series. The relationship between structure and function was similar in both studies. Uni-modal group differences varied greatly between connectivity types. Group differences were identified in both studies globally, within brain lobes and between regions. In the aging study, minimum cost path was highly effective in identifying group differences on all levels; fractional anisotropy and mean correlation showed smaller differences on the brain lobe and regional levels. In the schizophrenia study, minimum cost path and fractional anisotropy showed differences on the global level and within brain lobes; mean correlation showed small differences on the lobe level. Only fractional anisotropy

  8. Integrated Analysis and Visualization of Group Differences in Structural and Functional Brain Connectivity: Applications in Typical Ageing and Schizophrenia

    PubMed Central

    Langen, Carolyn D.; Ikram, M. Arfan; Vernooij, Meike W.

    2015-01-01

    Structural and functional brain connectivity are increasingly used to identify and analyze group differences in studies of brain disease. This study presents methods to analyze uni- and bi-modal brain connectivity and evaluate their ability to identify differences. Novel visualizations of significantly different connections comparing multiple metrics are presented. On the global level, “bi-modal comparison plots” show the distribution of uni- and bi-modal group differences and the relationship between structure and function. Differences between brain lobes are visualized using “worm plots”. Group differences in connections are examined with an existing visualization, the “connectogram”. These visualizations were evaluated in two proof-of-concept studies: (1) middle-aged versus elderly subjects; and (2) patients with schizophrenia versus controls. Each included two measures derived from diffusion weighted images and two from functional magnetic resonance images. The structural measures were minimum cost path between two anatomical regions according to the “Statistical Analysis of Minimum cost path based Structural Connectivity” method and the average fractional anisotropy along the fiber. The functional measures were Pearson’s correlation and partial correlation of mean regional time series. The relationship between structure and function was similar in both studies. Uni-modal group differences varied greatly between connectivity types. Group differences were identified in both studies globally, within brain lobes and between regions. In the aging study, minimum cost path was highly effective in identifying group differences on all levels; fractional anisotropy and mean correlation showed smaller differences on the brain lobe and regional levels. In the schizophrenia study, minimum cost path and fractional anisotropy showed differences on the global level and within brain lobes; mean correlation showed small differences on the lobe level. Only

  9. Semi-Crystalline Polar Polyethylene: Ester-Functionalized Linear Polyolefins Enabled by a Functional-Group-Tolerant, Cationic Nickel Catalyst.

    PubMed

    Long, Brian K; Eagan, James M; Mulzer, Michael; Coates, Geoffrey W

    2016-06-13

    A dibenzobarrelene-bridged, α-diimine Ni(II) catalyst (rac-3) was synthesized and shown to have exceptional behavior for the polymerization of ethylene. The catalyst afforded high molecular weight polyethylenes with narrow dispersities and degrees of branching much lower than those made by related α-diimine nickel catalysts. Catalyst rac-3 demonstrated living behavior at room temperature, produced linear polyethylene (Tm =135 °C) at -20 °C, and, most importantly, was able to copolymerize ethylene with the biorenewable polar monomer methyl 10-undecenoate to yield highly linear ester-functionalized polyethylene. PMID:27135297

  10. The use of discontinuities and functional groups to assess relative resilience in complex systems

    USGS Publications Warehouse

    Allen, C.R.; Gunderson, Lance; Johnson, A.R.

    2005-01-01

    It is evident when the resilience of a system has been exceeded and the system qualitatively changed. However, it is not clear how to measure resilience in a system prior to the demonstration that the capacity for resilient response has been exceeded. We argue that self-organizing human and natural systems are structured by a relatively small set of processes operating across scales in time and space. These structuring processes should generate a discontinuous distribution of structures and frequencies, where discontinuities mark the transition from one scale to another. Resilience is not driven by the identity of elements of a system, but rather by the functions those elements provide, and their distribution within and across scales. A self-organizing system that is resilient should maintain patterns of function within and across scales despite the turnover of specific elements (for example, species, cities). However, the loss of functions, or a decrease in functional representation at certain scales will decrease system resilience. It follows that some distributions of function should be more resilient than others. We propose that the determination of discontinuities, and the quantification of function both within and across scales, produce relative measures of resilience in ecological and other systems. We describe a set of methods to assess the relative resilience of a system based upon the determination of discontinuities and the quantification of the distribution of functions in relation to those discontinuities. ?? 2005 Springer Science+Business Media, Inc.

  11. Low-frequency group exercise improved the motor functions of community-dwelling elderly people in a rural area when combined with home exercise with self-monitoring

    PubMed Central

    Matsubayashi, Yoshito; Asakawa, Yasuyoshi; Yamaguchi, Haruyasu

    2016-01-01

    [Purpose] This study examined whether low-frequency group exercise improved the motor functions of community-dwelling elderly people in a rural area when combined with home exercise with self-monitoring. [Subjects] The subjects were community-dwelling elderly people in a rural area of Japan. [Methods] One group (n = 50) performed group exercise combined with home exercise with self-monitoring. Another group (n = 37) performed group exercise only. Low-frequency group exercise (warm-up, exercises for motor functions, and cool-down) was performed in seven 40 to 70-minute sessions over 9 weeks by both groups. Five items of motor functions were assessed before and after the intervention. [Results] Significant interactions were observed between groups and assessment times for all motor functions. Improvements in motor functions were significantly greater in the group that performed group exercise combined with home exercise with self-monitoring than in the group that performed group exercise only. Post-hoc comparisons revealed significant differences in 3 items of motor functions. No significant improvements were observed in motor functions in the group that performed group exercise only. [Conclusions] Group exercise combined with home exercise with self-monitoring improved motor functions in the setting of low-frequency group exercise for community-dwelling elderly people in a rural area. PMID:27065520

  12. A function for binaural integration in auditory grouping and segregation in the inferior colliculus.

    PubMed

    Nakamoto, Kyle T; Shackleton, Trevor M; Magezi, David A; Palmer, Alan R

    2015-03-15

    Responses of neurons to binaural, harmonic complex stimuli in urethane-anesthetized guinea pig inferior colliculus (IC) are reported. To assess the binaural integration of harmonicity cues for sound segregation and grouping, responses were measured to harmonic complexes with different fundamental frequencies presented to each ear. Simultaneously gated harmonic stimuli with fundamental frequencies of 125 Hz and 145 Hz were presented to the left and right ears, respectively, and recordings made from 96 neurons with characteristic frequencies >2 kHz in the central nucleus of the IC. Of these units, 70 responded continuously throughout the stimulus and were excited by the stimulus at the contralateral ear. The stimulus at the ipsilateral ear excited (EE: 14%; 10/70), inhibited (EI: 33%; 23/70), or had no significant effect (EO: 53%; 37/70), defined by the effect on firing rate. The neurons phase locked to the temporal envelope at each ear to varying degrees depending on signal level. Many of the cells (predominantly EO) were dominated by the response to the contralateral stimulus. Another group (predominantly EI) synchronized to the contralateral stimulus and were suppressed by the ipsilateral stimulus in a phasic manner. A third group synchronized to the stimuli at both ears (predominantly EE). Finally, a group only responded when the waveform peaks from each ear coincided. We conclude that these groups of neurons represent different "streams" of information but exhibit modifications of the response rather than encoding a feature of the stimulus, like pitch. PMID:25540219

  13. A function for binaural integration in auditory grouping and segregation in the inferior colliculus

    PubMed Central

    Shackleton, Trevor M.; Magezi, David A.; Palmer, Alan R.

    2014-01-01

    Responses of neurons to binaural, harmonic complex stimuli in urethane-anesthetized guinea pig inferior colliculus (IC) are reported. To assess the binaural integration of harmonicity cues for sound segregation and grouping, responses were measured to harmonic complexes with different fundamental frequencies presented to each ear. Simultaneously gated harmonic stimuli with fundamental frequencies of 125 Hz and 145 Hz were presented to the left and right ears, respectively, and recordings made from 96 neurons with characteristic frequencies >2 kHz in the central nucleus of the IC. Of these units, 70 responded continuously throughout the stimulus and were excited by the stimulus at the contralateral ear. The stimulus at the ipsilateral ear excited (EE: 14%; 10/70), inhibited (EI: 33%; 23/70), or had no significant effect (EO: 53%; 37/70), defined by the effect on firing rate. The neurons phase locked to the temporal envelope at each ear to varying degrees depending on signal level. Many of the cells (predominantly EO) were dominated by the response to the contralateral stimulus. Another group (predominantly EI) synchronized to the contralateral stimulus and were suppressed by the ipsilateral stimulus in a phasic manner. A third group synchronized to the stimuli at both ears (predominantly EE). Finally, a group only responded when the waveform peaks from each ear coincided. We conclude that these groups of neurons represent different “streams” of information but exhibit modifications of the response rather than encoding a feature of the stimulus, like pitch. PMID:25540219

  14. Functional interactions of dopamine cell groups reflect personality, sex, and social context in highly social finches.

    PubMed

    Kelly, Aubrey M; Goodson, James L

    2015-03-01

    Dopamine (DA) is well known for its involvement in novelty-seeking, learning, and goal-oriented behaviors such as social behavior. However, little is known about how DA modulates social processes differentially in relation to sex and behavioral phenotype (e.g., personality). Importantly, the major DA cell groups (A8-A15) are conserved across all amniote vertebrates, and thus broadly relevant insights may be obtained through investigations of avian species such as zebra finches (Taeniopygia guttata), which express a human-like social organization based on biparental nuclear families that are embedded within larger social groups. We here build upon a previous study that quantified multidimensional personality structures in male and female zebra finches using principal components analysis (PCA) of extensive behavioral measures in social and nonsocial contexts. These complex dimensions of behavioral phenotype can be characterized as Social competence/dominance, Gregariousness, and Anxiety. Here we analyze Fos protein expression in DA neuronal populations in response to social novelty and demonstrate that the Fos content of multiple dopamine cell groups is significantly predicted by sex, personality, social context, and their interactions. In order to further investigate coordinated neuromodulation of behavior across multiple DA cell groups, we also conducted a PCA of neural variables (DA cell numbers and their phasic Fos responses) and show that behavioral PCs are associated with unique suites of neural PCs. These findings demonstrate that personality and sex are reflected in DA neuron activity and coordinated patterns of neuromodulation arising from multiple DA cell groups. PMID:25496780

  15. Chiroptical properties of an alternatingly functionalized cellotriose bearing two porphyrin groups

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Alternatingly functionalized cellulose molecules have potential applications in optoelectronics and molecular receptors. For example, cellulose-based solar cells have been proposed. As a prototype for such molecules, the trisaccharide fragment of cellulose was modified by attachment of porphyrin gro...

  16. Enhanced and adjustable adsorption of organo-functional groups on Li decorated carbon nanotubes: A first principle study

    NASA Astrophysics Data System (ADS)

    Li, Yutao; Wang, Xiaojie; Shi, Wenhao; Yan, Zeyu; Zhao, Chengbo; Chen, Chi; Miao, Ling; Jiang, Jianjun

    2014-08-01

    The adsorption of several organo-functional groups (-NH2, -CH3, -COOH, -CHO, and -OH) and alanine on Li decorated carbon nanotubes (CNTs) are studied, based on the first-principle calculations. The calculated binding energies on Li-CNTs show obvious enhancement relative to the cases on pure CNTs, from about 0.3 eV to about 1.4 eV except -CH3, which is attributed to strong electrostatic dipole attraction between positive Li ion and polarized organo-functional groups by charge population analysis. It is interesting that the adsorption could be effectively adjusted under external electric field for the interaction with Li-group dipole. For the combinational contribution of charge redistribution and interaction of inherent electric dipole with external electric field, the adsorption of these organo-functional groups shows two discriminative variety trends. Finally, the adsorption of alanine including -NH2, -CH3, and -COOH groups is studied as an illustration to generalize above conclusions to organic macromolecule on Li decorated CNTs.

  17. Do Items that Measure Self-Perceived Physical Appearance Function Differentially across Gender Groups? An Application of the MACS Model

    ERIC Educational Resources Information Center

    Gonzalez-Roma, Vicente; Tomas, Ines; Ferreres, Doris; Hernandez, Ana

    2005-01-01

    The aims of this study were to investigate whether the 6 items of the Physical Appearance Scale (Marsh, Richards, Johnson, Roche, & Tremayne, 1994) show differential item functioning (DIF) across gender groups of adolescents, and to show how this can be done using the multigroup mean and covariance structure (MG-MACS) analysis model. Two samples…

  18. Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors.

    PubMed

    Lakkaraju, Sirish Kaushik; Yu, Wenbo; Raman, E Prabhu; Hershfeld, Alena V; Fang, Lei; Deshpande, Deepak A; MacKerell, Alexander D

    2015-03-23

    Occluded ligand-binding pockets (LBP) such as those found in nuclear receptors (NR) and G-protein coupled receptors (GPCR) represent a significant opportunity and challenge for computer-aided drug design. To determine free energies maps of functional groups of these LBPs, a Grand-Canonical Monte Carlo/Molecular Dynamics (GCMC/MD) strategy is combined with the Site Identification by Ligand Competitive Saturation (SILCS) methodology. SILCS-GCMC/MD is shown to map functional group affinity patterns that recapitulate locations of functional groups across diverse classes of ligands in the LBPs of the androgen (AR) and peroxisome proliferator-activated-γ (PPARγ) NRs and the metabotropic glutamate (mGluR) and β2-adreneric (β2AR) GPCRs. Inclusion of protein flexibility identifies regions of the binding pockets not accessible in crystal conformations and allows for better quantitative estimates of relative ligand binding affinities in all the proteins tested. Differences in functional group requirements of the active and inactive states of the β2AR LBP were used in virtual screening to identify high efficacy agonists targeting β2AR in Airway Smooth Muscle (ASM) cells. Seven of the 15 selected ligands were found to effect ASM relaxation representing a 46% hit rate. Hence, the method will be of use for the rational design of ligands in the context of chemical biology and the development of therapeutic agents. PMID:25692383

  19. Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors

    PubMed Central

    2015-01-01

    Occluded ligand-binding pockets (LBP) such as those found in nuclear receptors (NR) and G-protein coupled receptors (GPCR) represent a significant opportunity and challenge for computer-aided drug design. To determine free energies maps of functional groups of these LBPs, a Grand-Canonical Monte Carlo/Molecular Dynamics (GCMC/MD) strategy is combined with the Site Identification by Ligand Competitive Saturation (SILCS) methodology. SILCS-GCMC/MD is shown to map functional group affinity patterns that recapitulate locations of functional groups across diverse classes of ligands in the LBPs of the androgen (AR) and peroxisome proliferator-activated-γ (PPARγ) NRs and the metabotropic glutamate (mGluR) and β2-adreneric (β2AR) GPCRs. Inclusion of protein flexibility identifies regions of the binding pockets not accessible in crystal conformations and allows for better quantitative estimates of relative ligand binding affinities in all the proteins tested. Differences in functional group requirements of the active and inactive states of the β2AR LBP were used in virtual screening to identify high efficacy agonists targeting β2AR in Airway Smooth Muscle (ASM) cells. Seven of the 15 selected ligands were found to effect ASM relaxation representing a 46% hit rate. Hence, the method will be of use for the rational design of ligands in the context of chemical biology and the development of therapeutic agents. PMID:25692383

  20. MODELING THE DYNAMICS OF THREE FUNCTIONAL GROUPS OF MACROALGAE IN TROPICAL SEAGRASS HABITATS. (R828677C004)

    EPA Science Inventory

    A model of three functional groups of macroalgae, drift algae, rhizophytic calcareous algae, and seagrass epiphytes, was developed to complement an existing seagrass production model for tropical habitats dominated by Thalassia testudinum (Turtle-grass). The current modeling e...

  1. ROLE OF SURFACE FUNCTIONAL GROUPS IN THE CAPTURE OF ELEMENTAL MERCURY AND MERCURIC CHLORIDE BY ACTIVATED CARBONS

    EPA Science Inventory

    The paper discusses using a laboratory-scale, fixed bed apparatus to study the role of surface functional groups (SFGs) in the capture of mercuric chloride (HgC12) and elemental mercury (Hgo) in nitrogen (N2) prior to flue gas atmosphere studies. The study focused on two activat...

  2. Serving Individuals Who Are Low-Functioning Deaf. Report from the Study Group, 25th Institute on Rehabilitation Issues, 1999.

    ERIC Educational Resources Information Center

    Dew, Donald W., Ed.

    This report is the outcome of study group that investigated best practices for serving individuals who are deaf and low functioning. It is designed to help State Vocational Rehabilitation (VR) Agencies assist individuals with disabilities in securing competitive employment and is meant to be a source for innovative ideas for program development…

  3. CD4+ Group 1 Innate Lymphoid Cells (ILC) Form a Functionally Distinct ILC Subset That Is Increased in Systemic Sclerosis.

    PubMed

    Roan, Florence; Stoklasek, Thomas A; Whalen, Elizabeth; Molitor, Jerry A; Bluestone, Jeffrey A; Buckner, Jane H; Ziegler, Steven F

    2016-03-01

    Innate lymphoid cells (ILC) are a heterogeneous group of cellular subsets that produce large amounts of T cell-associated cytokines in response to innate stimulation in the absence of Ag. In this study, we define distinct patterns of surface marker and cytokine expression among the ILC subsets that may further delineate their migration and function. Most notably, we found that the subset previously defined as group 1 ILC (ILC1) contains CD4(+) CD8(-), CD4(-) CD8(+), and CD4(-) CD8(-) populations. Although all ILC1 subsets shared characteristics with Th1 cells, CD4(+) ILC1 also demonstrated significant phenotypic and functional heterogeneity. We also show that the frequencies of CD4(+) ILC1 and NKp44(+) group 3 ILC, but not CD4(-) ILC1 or group 2 ILC, are increased in the peripheral blood of individuals with systemic sclerosis (SSc), a disease characterized by fibrotic and vascular pathology, as well as immune dysregulation. Furthermore, we demonstrate that CD4(+) and CD4(-) ILC1 are functionally divergent based on their IL-6Rα expression and that the frequency of IL-6Rα expression on ILC is altered in SSc. The distinct phenotypic and functional features of CD4(+) and CD4(-) ILC1 suggest that they may have differing roles in the pathogenesis of immune-mediated diseases, such as SSc. PMID:26826243

  4. Assessing the temporal stability of surface functional groups introduced by plasma treatments on the outer shells of carbon nanotubes

    PubMed Central

    Merenda, Andrea; Ligneris, Elise des; Sears, Kallista; Chaffraix, Thomas; Magniez, Kevin; Cornu, David; Schütz, Jürg A.; Dumée, Ludovic F.

    2016-01-01

    Plasma treatments are emerging as superior efficiency treatment for high surface to volume ratio materials to tune functional group densities and alter crystallinity due to their ability to interact with matter at the nanoscale. The purpose of this study is to assess for the first time the long term stability of surface functional groups introduced across the surface of carbon nanotube materials for a series of oxidative, reductive and neutral plasma treatment conditions. Both plasma duration dose matrix based exposures and time decay experiments, whereby the surface energy of the materials was evaluated periodically over a one-month period, were carried out. Although only few morphological changes across the graphitic planes of the carbon nanotubes were found under the uniform plasma treatment conditions, the time dependence of pertinent work functions, supported by Raman analysis, suggested that the density of polar groups decreased non-linearly over time prior to reaching saturation from 7 days post treatment. This work provides critical considerations on the understanding of the stability of functional groups introduced across high specific surface area nano-materials used for the design of nano-composites, adsorptive or separation systems, or sensing materials and where interfacial interactions are key to the final materials performance. PMID:27507621

  5. The Ethnic Identity, Other-Group Attitudes, and Psychosocial Functioning of Asian American Emerging Adults from Two Contexts

    ERIC Educational Resources Information Center

    Juang, Linda P.; Nguyen, Huong H.; Lin, Yunghui

    2006-01-01

    Drawing from two samples of Asian American emerging adults, one in an ethnically concentrated context (n = 108) and the other in an ethnically-dispersed, mainly White context (n = 153), we examined (a) how ethnic identity and other-group attitudes were related to psychosocial functioning (i.e., depression, self-esteem, and connectedness to…

  6. Cognitive-Behavioral Group Treatment for Anxiety Symptoms in Children with High-Functioning Autism Spectrum Disorders: A Pilot Study

    ERIC Educational Resources Information Center

    Reaven, Judith A.; Blakeley-Smith, Audrey; Nichols, Shana; Dasari, Meena; Flanigan, Erin; Hepburn, Susan

    2009-01-01

    Individuals with autism spectrum disorders (ASD) are at increased risk for developing anxiety disorders relative to children without ASD and those with other developmental disabilities. Thirty-three children with high-functioning ASD and their parents participated in an original, manualized cognitive behavioral group treatment aimed at reducing…

  7. Assessing the temporal stability of surface functional groups introduced by plasma treatments on the outer shells of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Merenda, Andrea; Ligneris, Elise Des; Sears, Kallista; Chaffraix, Thomas; Magniez, Kevin; Cornu, David; Schütz, Jürg A.; Dumée, Ludovic F.

    2016-08-01

    Plasma treatments are emerging as superior efficiency treatment for high surface to volume ratio materials to tune functional group densities and alter crystallinity due to their ability to interact with matter at the nanoscale. The purpose of this study is to assess for the first time the long term stability of surface functional groups introduced across the surface of carbon nanotube materials for a series of oxidative, reductive and neutral plasma treatment conditions. Both plasma duration dose matrix based exposures and time decay experiments, whereby the surface energy of the materials was evaluated periodically over a one-month period, were carried out. Although only few morphological changes across the graphitic planes of the carbon nanotubes were found under the uniform plasma treatment conditions, the time dependence of pertinent work functions, supported by Raman analysis, suggested that the density of polar groups decreased non-linearly over time prior to reaching saturation from 7 days post treatment. This work provides critical considerations on the understanding of the stability of functional groups introduced across high specific surface area nano-materials used for the design of nano-composites, adsorptive or separation systems, or sensing materials and where interfacial interactions are key to the final materials performance.

  8. Improving Question Asking in High-Functioning Adolescents with Autism Spectrum Disorders: Effectiveness of Small-Group Training

    ERIC Educational Resources Information Center

    Palmen, Annemiek; Didden, Robert; Arts, Marieke

    2008-01-01

    Small-group training consisting of feedback and self-management was effective in improving question-asking skills during tutorial conversations in nine high-functioning adolescents with autism spectrum disorder. Training was implemented in a therapy room and lasted 6 weeks. Sessions were conducted once a week and lasted about an hour.…

  9. Assessing the temporal stability of surface functional groups introduced by plasma treatments on the outer shells of carbon nanotubes.

    PubMed

    Merenda, Andrea; Ligneris, Elise des; Sears, Kallista; Chaffraix, Thomas; Magniez, Kevin; Cornu, David; Schütz, Jürg A; Dumée, Ludovic F

    2016-01-01

    Plasma treatments are emerging as superior efficiency treatment for high surface to volume ratio materials to tune functional group densities and alter crystallinity due to their ability to interact with matter at the nanoscale. The purpose of this study is to assess for the first time the long term stability of surface functional groups introduced across the surface of carbon nanotube materials for a series of oxidative, reductive and neutral plasma treatment conditions. Both plasma duration dose matrix based exposures and time decay experiments, whereby the surface energy of the materials was evaluated periodically over a one-month period, were carried out. Although only few morphological changes across the graphitic planes of the carbon nanotubes were found under the uniform plasma treatment conditions, the time dependence of pertinent work functions, supported by Raman analysis, suggested that the density of polar groups decreased non-linearly over time prior to reaching saturation from 7 days post treatment. This work provides critical considerations on the understanding of the stability of functional groups introduced across high specific surface area nano-materials used for the design of nano-composites, adsorptive or separation systems, or sensing materials and where interfacial interactions are key to the final materials performance. PMID:27507621

  10. STUDIES OF MIXED LIPOSOMES WITH NOVEL SORBYL FUNCTIONALIZED HEAD GROUP LIPIDS

    PubMed Central

    Ratnayaka, Saliya N.; Elandaloussi, El Hadj; Korth, Bryan D.; Bates, Robert B.; Pyun, Jeffrey; Hall, Henry. K.; Saavedra, S. Scott

    2012-01-01

    Three novel polymerizable amphiphiles with a sorbyl-substituted head group were synthesized and systematically characterized. These amphiphiles are neutral in charge. None of these molecules forms vesicles by itself, presumably due to lack of amphiphilicity and/or extensive head group interaction. Therefore, mixed vesicles were formed with other fluid lipids such as DPenPC, eggPC, or DOPC. We investigated the properties of these mixtures in both vesicles and Langmuir films. The Langmuir isotherms show formation of monolayers by all three molecules. However, the isotherms for mixed monolayers suggest that two components are largely immiscible to the mixing lipid. Under polymerization conditions, mixed vesicles of these amphiphiles form oligomers, suggesting that in spite of a larger head group, they form mesophases. PMID:23127336

  11. Rhodium(II)-Catalyzed C-H Functionalization of Electron-Deficient Methyl Groups.

    PubMed

    Fu, Liangbing; Guptill, David M; Davies, Huw M L

    2016-05-11

    Enantioselective C-H functionalization of relatively electron-deficient methyl sites was achieved with the combination of 2,2,2-trichloroethyl aryldiazoacetates and tetrakis(triarylcyclopropanecarboxylate) dirhodium catalysts. The substrate scope of the transformation was relatively broad, and C-H functionalization products were furnished with excellent levels of enantioselectivity. As a strategic reaction, crotonate derivatives give 1,6-dicarbonyl compounds, which are useful for further diversification. PMID:27064173

  12. Priority effects of time of arrival of plant functional groups override sowing interval or density effects: a grassland experiment.

    PubMed

    von Gillhaussen, Philipp; Rascher, Uwe; Jablonowski, Nicolai D; Plückers, Christine; Beierkuhnlein, Carl; Temperton, Vicky M

    2014-01-01

    Priority effects occur when species that arrive first in a habitat significantly affect the establishment, growth, or reproduction of species arriving later and thus affect functioning of communities. However, we know little about how the timing of arrival of functionally different species may alter structure and function during assembly. Even less is known about how plant density might interact with initial assembly. In a greenhouse experiment legumes, grasses or forbs were sown a number of weeks before the other two plant functional types were sown (PFT) in combination with a sowing density treatment. Legumes, grasses or non-legume forbs were sown first at three different density levels followed by sowing of the remaining PFTs after three or six-weeks. We found that the order of arrival of different plant functional types had a much stronger influence on aboveground productivity than sowing density or interval between the sowing events. The sowing of legumes before the other PFTs produced the highest aboveground biomass. The larger sowing interval led to higher asymmetric competition, with highest dominance of the PFT sown first. It seems that legumes were better able to get a head-start and be productive before the later groups arrived, but that their traits allowed for better subsequent establishment of non-legume PFTs. Our study indicates that the manipulation of the order of arrival can create priority effects which favour functional groups of plants differently and thus induce different assembly routes and affect community composition and functioning. PMID:24497995

  13. Influence of methyl functional groups on the stability of cubane carbon cage

    NASA Astrophysics Data System (ADS)

    Katin, Konstantin P.; Prudkovskiy, Vladimir S.; Maslov, Mikhail M.

    2016-07-01

    We present a quantum-chemical study to elucidate the structure, energetics and stability of isolated polymethylcubane molecules C8H8-q(CH3)q. The results obtained by means of originally developed nonorthogonal tight-binding approach are in good agreement with the existed experimental data for solid octamethylcubane C8(CH3)8. The isomerization mechanisms for polymethylcubane family are studied in detail and the minimum energy barriers' heights preventing the decomposition are calculated. The temperature dependence of octamethylcubane molecule lifetime to the decomposition moment was determined by direct molecular dynamics simulation. It is shown that methyl groups destabilize the cubic carbon cage, but less than nitro groups.

  14. Effect of functional group richness and species richness in manipulated productivity diversity studies: a glasshouse pot experiment

    NASA Astrophysics Data System (ADS)

    Lanta, Vojtěch; Lepš, Jan

    2006-01-01

    Species and functional group (grasses, legumes, creeping nonlegume forbs, rosette nonlegume forbs) richness of species assemblages composed of 16 species from four functional plant groups were manipulated to evaluate the productivity-diversity relationships in a greenhouse pot experiment. Pots were filled with sand, and supplied at two levels of nutrients. The plants were grown in monocultures, two, four, eight and 16 species mixtures. Individual two, four, and eight species mixtures differed in the richness of functional groups. Although the two characteristics of biodiversity, i.e. species and functional group richness, were necessarily correlated, it was shown that it is possible to separate their effect statistically, and also test for their common effect without pronounced loss of test power. There was a pronounced increase of average aboveground biomass and a mild increase in belowground biomass with biodiversity. The effect of functional group richness was more pronounced than the effect of the number of species. By using the method of Loreau and Hector (Nature 411 (2001) 72), selection and complementarity effects were statistically separated, and the overyielding index was calculated as a ratio of the productivity of a mixture to the productivity of its most productive component (to demonstrate transgressive overyielding). Positive values of complementarity and transgressive overyielding were both found, particularly in some rich communities and under high nutrient levels. Complementarity significantly increased only with functional group richness and mainly under high nutrients in the belowground biomass. Some species, when grown in monocultures, had decreased productivity under higher nutrients, and thus were more productive in mixtures than in monocultures. It seems that those species suffered from too high nutrient levels when grown in monocultures, but not in the presence of other species, which were able to use the nutrients in high concentrations and

  15. The Effect of Methyl, Hydroxyl, and Ketone Functional Groups on the Heterogeneous Oxidation of Succinic Acid Aerosol by OH Radicals

    NASA Astrophysics Data System (ADS)

    Chan, M.; Zhang, H.; Wilson, K. R.

    2013-12-01

    The heterogeneous oxidation of atmospheric organic aerosols can influence their effects on climate, human health, and visibility. During oxidation, functionalization occurs when an oxygenated functional group is added to a molecule, leaving the carbon skeleton intact. Fragmentation involves carbon-carbon bond cleavage and produces two products with smaller carbon numbers than the parent compound. To gain better insights into how the molecular structure of more oxygenated organic compounds affects heterogeneous reactivity, succinic acid aerosols are photo-oxidized in an aerosol flow tube reactor, and the reaction products are analyzed using Direct Analysis in Real Time Mass Spectrometry for online chemical analysis. The effect of various functional groups (CH3, OH, C=O) along the carbon backbone on the heterogeneous reaction mechanisms are also investigated using model compounds. For this series of compounds, the formation of more oxygenated products through functionalization can be explained by well-known condensation-phase reactions such as Russell and Bennett and Summers. The number of fragmentation products is found to increase with the presence of OH and CH3 groups. This can be attributed to the increased number of tertiary carbons, enhancing the fragmentation after multiple oxidation steps. Smaller dicaids (oxalic acid and malonic acid) can be formed through the fragmentation processes in the heterogeneous oxidation of succinic acid. The effect of molecular structure on reaction kinetics, volatilization, and the relative importance of functionalization and fragmentation pathways will be discussed.

  16. Interaction of ester functional groups with aluminum oxide surfaces studied using infrared reflection absorption spectroscopy.

    PubMed

    van den Brand, J; Blajiev, O; Beentjes, P C J; Terryn, H; de Wit, J H W

    2004-07-20

    The bonding of two types of ester group-containing molecules with a set of different oxide layers on aluminum has been investigated using infrared reflection absorption spectroscopy. The different oxide layers were made by giving typical surface treatments to the aluminum substrate. The purpose of the investigation was to find out what type of ester-oxide bond is formed and whether this is influenced by changes in the composition and chemistry of the oxide. The extent by which these bonded ester molecules resisted disbondment in water or substitution by molecules capable of chemisorption was also investigated. The ester groups were found to show hydrogen bonding with hydroxyls on the oxide surfaces through their carbonyl oxygens. For all oxides, the ester groups showed the same nu(C = O) carbonyl stretching vibration after adsorption, indicating very similar bonding occurs. However, the oxides showed differences in the amount of molecules bonded to the oxide surface, and a clear relation was observed with the hydroxyl concentration present on the oxide surface, which was determined from XPS measurements. The two compounds showed differences in the free to bonded nu(C = O) infrared peak shift, indicating differences in bonding strength with the oxide surface between the two types of molecules. The bonding of the ester groups with the oxide surfaces was found to be not stable in the presence of water and also not in the presence of a compound capable of chemisorption with the aluminum oxide surface. PMID:15248718

  17. Preliminary Study of Resilience-Based Group Therapy for Improving the Functioning of Anxious Children

    ERIC Educational Resources Information Center

    Watson, Candice C.; Rich, Brendan A.; Sanchez, Lisa; O'Brien, Kelly; Alvord, Mary K.

    2014-01-01

    Background: There is a lack of research examining the feasibility of group psychotherapy interventions for anxious children in private clinical service settings. Furthermore, no research to date has examined the effectiveness of resilience-based interventions for helping children with anxiety disorders. Objective: The present study aims to examine…

  18. Group Emotions: The Social and Cognitive Functions of Emotions in Argumentation

    ERIC Educational Resources Information Center

    Polo, Claire; Lund, Kristine; Plantin, Christian; Niccolai, Gerald P.

    2016-01-01

    The learning sciences of today recognize the tri-dimensional nature of learning as involving cognitive, social and emotional phenomena. However, many computer-supported argumentation systems still fail in addressing the socio-emotional aspects of group reasoning, perhaps due to a lack of an integrated theoretical vision of how these three…

  19. The Referential Function of Internal Communication Groups in Complex Organizations: An Empirical Analysis.

    ERIC Educational Resources Information Center

    Taylor, James A.; Farace, Richard V.

    This paper argues that people who interact regularly and repetitively among themselves create a conjoint information space wherein common values, attitudes, and beliefs arise through the process of information transmission among the members in the space. Three major hypotheses concerning informal communication groups in organizations were tested…

  20. Changes in the Ethnocentrism of a Select Group of College Students as a Function of Bibliotherapy.

    ERIC Educational Resources Information Center

    Alsbrook, Eleanor Young

    The purpose of this study is to investigate bibliotherapy relative to changes in the ethnocentrism of four groups of adult, white college students at the University of Louisville. The study seeks to establish the extent of prejudice exhibited by the selected subjects, and with the use of bibliotherapeutic techniques as an input to the selected…

  1. Age Group Differences in Depressive Symptoms among Older Adults with Functional Impairments

    ERIC Educational Resources Information Center

    Choi, Namkee G.; Kim, Johnny S.

    2007-01-01

    This study used data from the 2000 interview wave of the Health and Retirement Study to examine age group differences in the likelihood of self-reported depressive symptomatology among a nationally representative sample of 3,035 adults age 55 years or older who had at least one activities of daily living (ADL) or instrumental activities of daily…

  2. Genetic Variants in KLOTHO Associate With Cognitive Function in the Oldest Old Group.

    PubMed

    Mengel-From, Jonas; Soerensen, Mette; Nygaard, Marianne; McGue, Matt; Christensen, Kaare; Christiansen, Lene

    2016-09-01

    Decline in cognitive abilities is a major concern in aging individuals. A potential important factor for functioning of the central nervous system in late-life stages is the KLOTHO (KL) gene. KL is expressed in various organs including the brain and is involved in multiple biological processes, for example, growth factor signaling. In the present study, 19 tagging gene variants in KL were studied in relation to 2 measures of cognitive function, a 5-item cognitive composite score and the Mini Mental State Examination, in 1,480 Danes 92-100 years of age. We found that heterozygotes for the previously reported KL-VS had poorer cognitive function than noncarriers. Two other variants positioned in the 5' end of the gene, rs398655 and rs562020, were associated with better cognitive function independently of KL-VS, and the common haplotype AG was associated with poorer cognition, consistently across two cognitive measures in two cohort strata. The haplotype effect was stronger than that of KL-VS. Two variants, rs2283368 and rs9526984, were the only variants significantly associated with cognitive decline over 7 years. We discuss an age-dependent effect of KL and the possibility that multiple gene variants in KL are important for cognitive function among the oldest old participants. PMID:26405063

  3. Quantitative distribution and functional groups of intertidal macrofaunal assemblages in Fildes Peninsula, King George Island, South Shetland Islands, Southern Ocean.

    PubMed

    Liu, Xiaoshou; Wang, Lu; Li, Shuai; Huo, Yuanzi; He, Peimin; Zhang, Zhinan

    2015-10-15

    To evaluate spatial distribution pattern of intertidal macrofauna, quantitative investigation was performed in January to February, 2013 around Fildes Peninsula, King George Island, South Shetland Islands. A total of 34 species were identified, which were dominated by Mollusca, Annelida and Arthropoda. CLUSTER analysis showed that macrofaunal assemblages at sand-bottom sites belonged to one group, which was dominated by Lumbricillus sp. and Kidderia subquadrata. Macrofaunal assemblages at gravel-bottom sites were divided into three groups while Nacella concinna was the dominant species at most sites. The highest values of biomass and Shannon-Wiener diversity index were found in gravel sediment and the highest value of abundance was in sand sediment of eastern coast. In terms of functional group, detritivorous and planktophagous groups had the highest values of abundance and biomass, respectively. Correlation analysis showed that macrofaunal abundance and biomass had significant positive correlations with contents of sediment chlorophyll a, phaeophorbide and organic matter. PMID:26233302

  4. Mesoporous organosilicas functionalized by alkyl groups: Synthesis, structure and adsorption properties

    NASA Astrophysics Data System (ADS)

    Barczak, M.; Dąbrowski, A.; Iwan, M.; Rzączyńska, Z.

    2009-01-01

    Mesoporous organosilicas were synthesized by sol-gel co-condensation of tetraethoxysilane and appropriate alkoxysilanes in the presence of Pluronic P123 surfactant. Hexyl, dodecyl, and octadecyl alkyl chains have been incorporated into mesopores by such co-condensation. Obtained materials were characterized by X-ray diffraction, FTIR spectroscopy, nitrogen adsorption measurements and thermogravimetry. Two resulted materials have highly ordered SBA-15 structure (p6m symmetry), other two are less ordered. All the materials exhibit well-developed porous structure (surface areas 500 to 830m2/g, pore volumes 0.65-1.32 cm3/g) and a high content of organic pendant groups introduced during co-condensation. All materials are thermally stable to 180°C, after that thermal decomposition of alkyl pendant groups starts.

  5. [Peculiarities of structure-function organization of microbial groups of soil contaminated by cement dust].

    PubMed

    Stefurak, V P

    2001-01-01

    Long-term contamination of the forest soil by the cement dust leads to disturbances of stability of natural microbial groups, changes their quantitative and qualitative composition, results in substitution of some microbial associations by other ones. The intensive contamination of the soil by the effluents of cement integrated works, inhibits the intensity of nitrogen fixation processes and decay of the forest litter, development of micromycetes, results in the decrease of the length of mycelium and its biomass. PMID:11692672

  6. The Use of Loglinear Models for Assessing Differential Item Functioning across Manifest and Latent Examinee Groups.

    ERIC Educational Resources Information Center

    Kelderman, Henk; Macready, George B.

    1990-01-01

    Loglinear latent class models are used to detect differential item functioning (DIF). Likelihood ratio tests for assessing the presence of various types of DIF are described, and these methods are illustrated through the analysis of a "real world" data set. (TJH)

  7. DIFFERENTIAL ITEM FUNCTIONING AT POST ASSESSMENT BETWEEN TREATMENT AND CONTROL GROUPS FROM AN INCREASE IN KNOWLEDGE

    Technology Transfer Automated Retrieval System (TEKTRAN)

    There has been some concern that participation in an intervention and exposure to a measurement instrument can distort subsequent responses to a questionnaire, thereby biasing results. Differential Item Functioning (DIF) analysis with Item Response Modeling (IRM) can test these effects by testing f...

  8. NITROGEN AND CO2 AFFECT REGROWTH AND BIOMASS PARTITIONING DIFFERENTLY IN FORAGES OF THREE FUNCTIONAL GROUPS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Little work has been done to assess the impact of elevated C02 on responses of forages to defoliation. This study examines regrowth, biomass partitioning, and labile C and N metabolites in three functional plant-types: a C3 grass [Pascopyrum smithii (Rydb.) A. Love], a C4 grass [Bouteloua gracilis ...

  9. The presence of functional groups key for biodegradation in ionic liquids: effect on gas solubility.

    PubMed

    Deng, Yun; Morrissey, Saibh; Gathergood, Nicholas; Delort, Anne-Marie; Husson, Pascale; Costa Gomes, Margarida F

    2010-03-22

    The effect of the incorporation of either ester or ester and ether functions into the side chain of an 1-alkyl-3-methylimidazolium cation on the physico-chemical properties of ionic liquids containing bis(trifluoromethylsulfonyl)imide or octylsulfate anions is studied. It is believed that the introduction of an ester function into the cation of the ionic liquids greatly increases their biodegradability. The density of three such ionic liquids is measured as a function of temperature, and the solubility of four gases-carbon dioxide, ethane, methane, and hydrogen-is determined between 303 K and 343 K and at pressures close to atmospheric level. Carbon dioxide is the most soluble gas, followed by ethane and methane; the mole fraction solubilities vary from 1.8 x 10(-3) to 3.7 x 10(-2). These solubilities are of the same order of magnitude as those determined for alkylimidazolium-based ionic liquids. The chemical modification of the alkyl side chain does not result in a significant change of the solvation properties of the ionic liquid. All of the solubilities decrease with increasing temperature, corresponding to an exothermal solvation process. From the variation of this property with temperature, the thermodynamic functions of solvation (Gibbs energy, enthalpy, and entropy) are calculated and provide information about the solute-solvent interactions and the molecular structure of the solutions. PMID:20049767

  10. Holographic phase space: c-functions and black holes as renormalization group flows

    NASA Astrophysics Data System (ADS)

    Paulos, Miguel F.

    2011-05-01

    We construct a mathcal{N} -function for Lovelock theories of gravity, which yields a holographic c-function in domain-wall backgrounds, and seemingly generalizes the concept for black hole geometries. A flow equation equates the monotonicity properties of mathcal{N} with the gravitational field, which has opposite signs in the domain-wall and black hole backgrounds, due to the presence of negative/positive energy in the former/latter, and accordingly mathcal{N} monotonically decreases/increases from the UV to the IR. On AdS spaces the mathcal{N} -function is related to the Euler anomaly, and at a black hole horizon it is generically proportional to the entropy. For planar black holes, mathcal{N} diverges at the horizon, which we interpret as an order N 2 increase in the number of effective degrees of freedom. We show how mathcal{N} can be written as the ratio of the Wald entropy to an effective phase space volume, and using the flow equation relate this to Verlinde's notion of gravity as an entropic force. From the effective phase space we can obtain an expression for the dual field theory momentum cut-off, matching a previous proposal in the literature by Polchinski and Heemskerk. Finally, we propose that the area in Planck units counts states, not degrees of freedom, and identify it also as a phase space volume. Written in terms of the proper radial distance β, it takes the suggestive form of a canonical partition function at inverse temperature β, leading to a "mean energy" which is simply the extrinsic curvature of the surface. Using this we relate this definition of holographic phase space with the effective phase space appearing in the mathcal{N} -function.

  11. End Groups of Functionalized Siloxane Oligomers Direct Block-Copolymeric or Liquid-Crystalline Self-Assembly Behavior.

    PubMed

    Zha, R Helen; de Waal, Bas F M; Lutz, Martin; Teunissen, Abraham J P; Meijer, E W

    2016-05-01

    Monodisperse oligodimethylsiloxanes end-functionalized with the hydrogen-bonding ureidopyrimidinone (UPy) motif undergo phase separation between their aromatic end groups and dimethylsiloxane midblocks to form ordered nanostructures with domain spacings of <5 nm. The self-assembly behavior of these well-defined oligomers resembles that of high degree of polymerization (N)-high block interaction parameter (χ) linear diblock copolymers despite their small size. Specifically, the phase morphology varies from lamellar to hexagonal to body-centered cubic with increasing asymmetry in molecular volume fraction. Mixing molecules with different molecular weights to give dispersity >1.13 results in disorder, showing importance of molecular monodispersity for ultrasmall ordered phase separation. In contrast, oligodimethylsiloxanes end-functionalized with an O-benzylated UPy derivative self-assemble into lamellar nanostructures regardless of volume fraction because of the strong preference of the end groups to aggregate in a planar geometry. Thus, these molecules display more classically liquid-crystalline self-assembly behavior where the lamellar bilayer thickness is determined by the siloxane midblock. Here the lamellar nanostructure is tolerant to molecular polydispersity. We show the importance of end groups in high χ-low N block molecules, where block-copolymer-like self-assembly in our UPy-functionalized oligodimethylsiloxanes relies upon the dominance of phase separation effects over directional end group aggregation. PMID:27054381

  12. End Groups of Functionalized Siloxane Oligomers Direct Block-Copolymeric or Liquid-Crystalline Self-Assembly Behavior

    PubMed Central

    2016-01-01

    Monodisperse oligodimethylsiloxanes end-functionalized with the hydrogen-bonding ureidopyrimidinone (UPy) motif undergo phase separation between their aromatic end groups and dimethylsiloxane midblocks to form ordered nanostructures with domain spacings of <5 nm. The self-assembly behavior of these well-defined oligomers resembles that of high degree of polymerization (N)–high block interaction parameter (χ) linear diblock copolymers despite their small size. Specifically, the phase morphology varies from lamellar to hexagonal to body-centered cubic with increasing asymmetry in molecular volume fraction. Mixing molecules with different molecular weights to give dispersity >1.13 results in disorder, showing importance of molecular monodispersity for ultrasmall ordered phase separation. In contrast, oligodimethylsiloxanes end-functionalized with an O-benzylated UPy derivative self-assemble into lamellar nanostructures regardless of volume fraction because of the strong preference of the end groups to aggregate in a planar geometry. Thus, these molecules display more classically liquid-crystalline self-assembly behavior where the lamellar bilayer thickness is determined by the siloxane midblock. Here the lamellar nanostructure is tolerant to molecular polydispersity. We show the importance of end groups in high χ–low N block molecules, where block-copolymer-like self-assembly in our UPy-functionalized oligodimethylsiloxanes relies upon the dominance of phase separation effects over directional end group aggregation. PMID:27054381

  13. Functional groups and elemental analyses of cuticular morphotypes of Cordaites principalis (Germar) Geinitz, Carboniferous Maritimes Basin, Canada

    USGS Publications Warehouse

    Zodrow, E.L.; Mastalerz, Maria; Orem, W.H.; Simunek, Z.; Bashforth, A.R.

    2000-01-01

    Well-preserved cuticles were isolated from Cordaites principalis (Germar) Geinitz leaf compressions, i.e., foliage from extinct gymnosperm trees Coniferophyta: Order Cordaitales. The specimens were collected from the Sydney. Stellarton and Bay St. George subbasins of the once extensive Carboniferous Maritimes Basin of Atlantic Canada. Fourier transformation of infrared spectra (FTIR) and elemental analyses indicate that the ca. 300-306-million-year-old fossil cuticles share many of the functional groups observed in modern cuticles. The similarities of the functional groups in each of the three cuticular morphotypes studied support the inclusion into a single cordaite-leaf taxon, i.e., C. principalis (Germar), confirming previous morphological investigations. Vitrinite reflectance measurements on coal seams in close proximity to the fossil-bearing sediments reveal that the Bay St. George sample site has the lowest thermal maturity, whereas the sites in Sydney and Stellarton are more mature. IR absorption and elemental analyses of the cordaite compressions corroborate this trend, which suggests that the coalified mesophyll in the leaves follows a maturation path similar to that of vitrinite. Comparison of functional groups of the cordaite cuticles with those from certain pteridosperms previously studied from the Sydney Subbasin shows that in the cordaite cuticles highly conjugated C-O (1632 cm-1) bands dominate over carbonyl stretch that characterizes the pteridosperm cuticles. The differences demonstrate the potential of chemotaxonomy as a valuable tool to assist distinguishing between Carboniferous plant-fossil groups. Published by Elsevier Science B.V.

  14. Intrinsic acidity of aluminum, chromium (III) and iron (III) μ 3-hydroxo functional groups from ab initio electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Rustad, James R.; Dixon, David A.; Felmy, Andrew R.

    2000-05-01

    Density functional calculations are performed on M 3(OH) 7(H 2O) 62+ and M 3O(OH) 6(H 2O) 6+ clusters for MAl, Cr(III), and Fe(III), allowing determination of the relative acidities of the μ 3-hydroxo and aquo functional groups. Contrary to previous predictions and rationalizations, Fe 3OH and Al 3OH groups have nearly the same intrinsic acidity, while Cr 3OH groups are significantly more acidic. The gas-phase acidity of the Fe 3OH site is in good agreement with the value predicted by the molecular mechanics model previously used to estimate the relative acidities of surface sites on iron oxides. [ J. R. Rustad et al. (1996)Geochim. Cosmochim. Acta 60, 1563]. Acidities of aquo functional groups were also computed for Al and Cr. The AlOH 2 site is more acidic than the Al 3OH site, whereas the Cr 3OH site is more acidic than the CrOH 2 site. These findings predict that the surface charging behavior of chromium oxides/oxyhydroxides should be distinguishable from their Fe, Al counterparts. The calculations also provide insight into why the lepidocrocite/boehmite polymorph is not observed for CrOOH.

  15. Probing the interactions of phenol with oxygenated functional groups on curved fullerene-like sheets in activated carbon.

    PubMed

    Yin, Chun-Yang; Ng, Man-Fai; Goh, Bee-Min; Saunders, Martin; Hill, Nick; Jiang, Zhong-Tao; Balach, Juan; El-Harbawi, Mohanad

    2016-02-01

    The mechanism(s) of interactions of phenol with oxygenated functional groups (OH, COO and COOH) in nanopores of activated carbon (AC) is a contentious issue among researchers. This mechanism is of particular interest because a better understanding of the role of such groups in nanopores would essentially translate to advances in AC production and use, especially in regard to the treatment of organic-based wastewaters. We therefore attempt to shed more light on the subject by employing density functional theory (DFT) calculations in which fullerene-like models integrating convex or concave structure, which simulate the eclectic porous structures on AC surface, are adopted. TEM analysis, EDS mapping and Boehm titration are also conducted on actual phenol-adsorbed AC. Our results suggest the widely-reported phenomenon of decreased phenol uptake on AC due to increased concentration of oxygenated functional groups is possibly attributed to the increased presence of the latter on the convex side of the curved carbon sheets. Such a system effectively inhibits phenol from getting direct contact with the carbon sheet, thus constraining any available π-π interaction, while the effect of groups acting on the concave part of the curved sheet does not impart the same detriment. PMID:26760531

  16. The Influence of Emotional State on the Masticatory Muscles Function in the Group of Young Healthy Adults

    PubMed Central

    Anna, Stocka; Joanna, Kuc; Teresa, Sierpinska; Maria, Golebiewska; Aneta, Wieczorek

    2015-01-01

    Stress may affect the function of all the components of the masticatory system and may ultimately lead to differentiated symptoms and finally to systemic and structural dysfunctions. Objective. To determine the effect of stress on the masticatory muscles function in young healthy adults. Material and Methods. A total of 201 young, Angle's first class, healthy volunteers, 103 female and 98 male, in the age between 18 and 21 years were recruited into the study. All the participants underwent clinical examination according to the Slavicek scheme, questionnaire survey according to Perceived Stress Scale, and assessment of masticatory muscles function in central occlusion. Results. Symptoms of masticatory system dysfunction were found in the group of 86 subjects (46,24%). All the muscles activity in central occlusion was comparable in female and male groups. Mean values of masseters activities in the group of low stress subjects (75,52 µV ± 15,97) were statistically different from the groups with medium (82,43 µV ± 15,04) and high (81,33 ± 12,05) perceived stress (P < 0.05). Conclusion. Chronic stress may reveal or exacerbate symptoms of masticatory dysfunction. PMID:25883942

  17. Prediction Of Organic Aerosol Volatility And Unidentified Functional Group Concentrations From Fourier Transform Infrared (FTIR) Spectroscopy Measurements

    NASA Astrophysics Data System (ADS)

    Ruggeri, G.; Shipley, S.; Henderson, B. H.; Takahama, S.

    2014-12-01

    Fourier Transform Infrared (FTIR) spectroscopy is used to measure the functional group composition of organic aerosols (Russell et al., 2011). However, certain functional groups are not directly detected by FTIR spectroscopy, either due to fundamental limitations of the technique (e.g. tertiary carbons), or specific limitations of commonly employed methods of sample collection and analysis (e.g. ester and ether groups, Takahama et al., 2013). In addition, FTIR does not probe the size of molecules comprising an organic aerosol mixture, which prevents the direct calculation of organic aerosol volatility from FTIR measurements. In this study, primary organic aerosol concentrations in mixtures corresponding to different ambient scenarios have been extracted from previous GC-MS studies (Rogge et al., 1993). Secondary organic aerosol concentrations for different scenarios are simulated with an explicit chemistry model (Master Chemical Mechanism, http://mcm.leeds.ac.uk/MCM ; Jerkin et al. 1997; Saunders et al., 2003; Jerkin et al., 2003) and partitioning model (SIMPOL.1, Pankow et al., 2008). For each of the different scenarios the concentrations of functional groups that are typically accessible by FTIR are calculated and analyzed in relation to the extra information not easily accessible by FTIR (e.g. volatility, tertiary carbons, ester and ether). The ability to predict the unknown quantities from FTIR measurements and thereby reduce the uncertainty in OM concentrations and OM/OC ratios measured by FTIR is examined and discussed.

  18. S-functions, spectral functions of hyperbolic geometry, and vertex operators with applications to structure for Weyl and orthogonal group invariants

    NASA Astrophysics Data System (ADS)

    Bytsenko, A. A.; Chaichian, M.

    2016-06-01

    In this paper we analyze the quantum homological invariants (the Poincaré polynomials of the slN link homology). In the case when the dimensions of homologies of appropriate topological spaces are precisely known, the procedure of the calculation of the Kovanov-Rozansky type homology, based on the Euler-Poincaré formula can be appreciably simplified. We express the formal character of the irreducible tensor representation of the classical groups in terms of the symmetric and spectral functions of hyperbolic geometry. On the basis of Labastida-Mariño-Ooguri-Vafa conjecture, we derive a representation of the Chern-Simons partition function in the form of an infinite product in terms of the Ruelle spectral functions (the cases of a knot, unknot, and links have been considered). We also derive an infinite-product formula for the orthogonal Chern-Simons partition functions and analyze the singularities and the symmetry properties of the infinite-product structures.

  19. Short-term group cognitive behavior therapy contributes to recovery from mild depression: Evidence from functional and structural MRI.

    PubMed

    Du, Xue; Mao, Yu; Ran, Qian; Zhang, Qinglin; Luo, QingHua; Qiu, Jiang

    2016-05-30

    We used the functional and structural magnetic resonance imaging to explore the neural correlates of response to group cognitive behavioral therapy (CBT) in mild depression. College students with mild depressive symptoms participated in our 4-week group CBT training. The behavioral results showed that depression symptoms decreased after participation in group CBT. After the training, the gray matter volume (GMV) in the right middle frontal gyrus (MFG) increased and amplitude of low-frequency fluctuations (ALFF) decreased. In addition, GMV in the left postcentral gyrus decreased after the group CBT. Moreover, the increase of percentage change in the right MFG was positively correlated with the decrease of the Beck Depression Inventory (BDI) score, while less decrease in percentage change in the left postcentral gyrus was significantly correlated with greater decrease of BDI score. Finally, after the training, functional connectivity between the right MFG and the insula decreased, while the connectivity between the left postcentral gyrus and the parahippocampal gyrus increased. These findings suggested that short-term participation in group CBT had an effective impact on mild depression. It contributed to decreasing negative bias (salience detection for negative stimuli). PMID:27124424

  20. Spectroscopic analysis of titanium surface functional groups under various surface modification and their behaviors in vitro and in vivo.

    PubMed

    Lu, Xiong; Wang, Yingbo; Yang, Xiudong; Zhang, Qiyi; Zhao, Zhanfeng; Weng, Lu-Tao; Leng, Yang

    2008-02-01

    In the present study, surface functional groups of titanium surfaces gone through different treatments, including acid etched treatment (AE), nitric acid treatment (NT), heat treatment (HT), and alkali treatment (AT), and their behaviors in vitro and in vivo was thoroughly studied by spectroscopic analysis. In vitro and in vivo results revealed that the rank of bioactivity of various surfaces was AE < NT < HT < AT. XPS analysis indicated that AT greatly increased the OH group concentration on the titanium surface whereas HT reduced the OH group concentration. Thus, OH group difference could not be a good explanation of bioactivity difference. On the other hand, ToF-SIMS analysis demonstrated the TiOH+/Ti+ ratios of various surfaces correlated well with the bioactivity and the surface energies, which implied that Ti-OH could play an important role in the bioactivity. This detail investigation of the relationship between surface functional groups and surface bioactivity could help us to broaden the knowledge about the mechanism of bioactivity and to design next generation bioactive materials. PMID:17618503