WorldWideScience

Sample records for surface chemical structure

  1. Controlled modification of the structure of polymer surfaces by chemically grafting inorganic species

    Directory of Open Access Journals (Sweden)

    Oréfice Rodrigo Lambert

    1999-01-01

    Full Text Available Many chemical and physical methods, such as plasma, e-beam, sputtering, CVD and others, have been used to modify the structure of polymer surfaces by depositing thin inorganic films. Most of these techniques are based upon the use of high energy sources that ultimately can damage either chemically or physically polymer surfaces. Moreover, these methods are usually not versatile enough to allow the design of structurally and chemically tailored surfaces through the control of the distribution of chemical functionalities throughout the surface. In this work, inorganic species were introduced onto polymer substrates in a controlled manner by performing a sequence of chemical reactions at the surface. Sulfonation followed by silanization reactions were used to graft alkoxysilane species at the surface of poly(aryl sulfones. The heterogeneous chemical modification of poly(aryl sulfones was monitored by FTIR-ATR (Attenuated Total Reflection - FTIR. Model compounds were used to study the chemical reactions occurring during the grafting procedure. The results showed that the developed procedure can allow a controlled introduction of inorganic species onto polymer surfaces. Furthermore, in order to prove that this procedure enables the deposition of specific chemical functionalities onto polymer surfaces that can be used to create chemically and structurally tailored surfaces, silicate films were deposited on previously silanated PAS bioactive glass composites. In vitro tests showed that the surface modified composite can enhance the rates of hydroxy-carbonate-apatite precipitation.

  2. Surface Nano Structures Manufacture Using Batch Chemical Processing Methods for Tooling Applications

    DEFF Research Database (Denmark)

    Tosello, Guido; Calaon, Matteo; Gavillet, J.

    2011-01-01

    The patterning of large surface areas with nano structures by using chemical batch processes to avoid using highenergy intensive nano machining processes was investigated. The capability of different surface treatment methods of creating micro and nano structured adaptable mould inserts...... for subsequent polymer replication by injection moulding was analyzed. New tooling solutions to produce nano structured mould surfaces were investigated. Experiments based on three different chemical-based-batch techniques to establish surface nano (i.e. sub-μm) structures on large areas were performed. Three...... approaches were selected: (1) using Ø500 nm nano beads deposition for direct patterning of a 4” silicon wafer; (2) using Ø500 nm nano beads deposition as mask for 4” silicon wafer etching and subsequent nickel electroplating; (3) using the anodizing process to produce Ø500 nm structures on a 30x80 mm2...

  3. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Lollobrigida, V. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), I-10135 Torino (Italy); Borgatti, F. [CNR, Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), I-40129 Bologna (Italy); Torelli, P.; Panaccione, G. [CNR, Istituto Officina dei Materiali (IOM), Lab. TASC, I-34149 Trieste (Italy); Tortora, L. [Laboratorio di Analisi di Superficie, Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Ingegneria Meccanica, Università Tor Vergata, I-00133 Rome (Italy); Stefani, G.; Offi, F. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy)

    2014-05-28

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  4. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    International Nuclear Information System (INIS)

    Lollobrigida, V.; Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Borgatti, F.; Torelli, P.; Panaccione, G.; Tortora, L.; Stefani, G.; Offi, F.

    2014-01-01

    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  5. Surface-treated commercially pure titanium for biomedical applications: Electrochemical, structural, mechanical and chemical characterizations

    International Nuclear Information System (INIS)

    Ogawa, Erika S.; Matos, Adaias O.; Beline, Thamara; Marques, Isabella S.V.; Sukotjo, Cortino; Mathew, Mathew T.; Rangel, Elidiane C.; Cruz, Nilson C.; Mesquita, Marcelo F.; Consani, Rafael X.

    2016-01-01

    Modified surfaces have improved the biological performance and biomechanical fixation of dental implants compared to machined (polished) surfaces. However, there is a lack of knowledge about the surface properties of titanium (Ti) as a function of different surface treatment. This study investigated the role of surface treatments on the electrochemical, structural, mechanical and chemical properties of commercial pure titanium (cp-Ti) under different electrolytes. Cp-Ti discs were divided into 6 groups (n = 5): machined (M—control); etched with HCl + H 2 O 2 (Cl), H 2 SO 4 + H 2 O 2 (S); sandblasted with Al 2 O 3 (Sb), Al 2 O 3 followed by HCl + H 2 O 2 (SbCl), and Al 2 O 3 followed by H 2 SO 4 + H 2 O 2 (SbS). Electrochemical tests were conducted in artificial saliva (pHs 3; 6.5 and 9) and simulated body fluid (SBF—pH 7.4). All surfaces were characterized before and after corrosion tests using atomic force microscopy, scanning electron microscopy, energy dispersive microscopy, X-ray diffraction, surface roughness, Vickers microhardness and surface free energy. The results indicated that Cl group exhibited the highest polarization resistance (R p ) and the lowest capacitance (Q) and corrosion current density (I corr ) values. Reduced corrosion stability was noted for the sandblasted groups. Acidic artificial saliva decreased the R p values of cp-Ti surfaces and produced the highest I corr values. Also, the surface treatment and corrosion process influenced the surface roughness, Vickers microhardness and surface free energy. Based on these results, it can be concluded that acid-etching treatment improved the electrochemical stability of cp-Ti and all treated surfaces behaved negatively in acidic artificial saliva. - Highlights: • Characterization of surface treatment for biomedical implants was investigated. • Sandblasting reduced the corrosion stability of cp-Ti. • Acid etching is a promising dental implants surface treatment.

  6. Nanometer-resolved chemical analyses of femtosecond laser-induced periodic surface structures on titanium

    Science.gov (United States)

    Kirner, Sabrina V.; Wirth, Thomas; Sturm, Heinz; Krüger, Jörg; Bonse, Jörn

    2017-09-01

    The chemical characteristics of two different types of laser-induced periodic surface structures (LIPSS), so-called high and low spatial frequency LIPSS (HSFL and LSFL), formed upon irradiation of titanium surfaces by multiple femtosecond laser pulses in air (30 fs, 790 nm, 1 kHz), are analyzed by various optical and electron beam based surface analytical techniques, including micro-Raman spectroscopy, energy dispersive X-ray analysis, X-ray photoelectron spectroscopy, and Auger electron spectroscopy. The latter method was employed in a high-resolution mode being capable of spatially resolving even the smallest HSFL structures featuring spatial periods below 100 nm. In combination with an ion sputtering technique, depths-resolved chemical information of superficial oxidation processes was obtained, revealing characteristic differences between the two different types of LIPSS. Our results indicate that a few tens of nanometer shallow HSFL are formed on top of a ˜150 nm thick graded superficial oxide layer without sharp interfaces, consisting of amorphous TiO2 and partially crystallized Ti2O3. The larger LSFL structures with periods close to the irradiation wavelength originate from the laser-interaction with metallic titanium. They are covered by a ˜200 nm thick amorphous oxide layer, which consists mainly of TiO2 (at the surface) and other titanium oxide species of lower oxidation states underneath.

  7. Biomimetic hydrophobic surface fabricated by chemical etching method from hierarchically structured magnesium alloy substrate

    International Nuclear Information System (INIS)

    Liu, Yan; Yin, Xiaoming; Zhang, Jijia; Wang, Yaming; Han, Zhiwu; Ren, Luquan

    2013-01-01

    As one of the lightest metal materials, magnesium alloy plays an important role in industry such as automobile, airplane and electronic product. However, magnesium alloy is hindered due to its high chemical activity and easily corroded. Here, inspired by typical plant surfaces such as lotus leaves and petals of red rose with super-hydrophobic character, the new hydrophobic surface is fabricated on magnesium alloy to improve anti-corrosion by two-step methodology. The procedure is that the samples are processed by laser first and then immersed and etched in the aqueous AgNO 3 solution concentrations of 0.1 mol/L, 0.3 mol/L and 0.5 mol/L for different times of 15 s, 40 s and 60 s, respectively, finally modified by DTS (CH 3 (CH 2 ) 11 Si(OCH 3 ) 3 ). The microstructure, chemical composition, wettability and anti-corrosion are characterized by means of SEM, XPS, water contact angle measurement and electrochemical method. The hydrophobic surfaces with microscale crater-like and nanoscale flower-like binary structure are obtained. The low-energy material is contained in surface after DTS treatment. The contact angles could reach up to 138.4 ± 2°, which hydrophobic property is both related to the micro–nano binary structure and chemical composition. The results of electrochemical measurements show that anti-corrosion property of magnesium alloy is improved. Furthermore, our research is expected to create some ideas from natural enlightenment to improve anti-corrosion property of magnesium alloy while this method can be easily extended to other metal materials.

  8. Biomimetic hydrophobic surface fabricated by chemical etching method from hierarchically structured magnesium alloy substrate

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yan; Yin, Xiaoming; Zhang, Jijia [Key Laboratory of Bionic Engineering (Ministry of Education), Jilin University, Changchun 130022 (China); Wang, Yaming [Institute for Advanced Ceramics, Harbin Institute of Technology, Harbin 150001 (China); Han, Zhiwu, E-mail: zwhan@jlu.edu.cn [Key Laboratory of Bionic Engineering (Ministry of Education), Jilin University, Changchun 130022 (China); Ren, Luquan [Key Laboratory of Bionic Engineering (Ministry of Education), Jilin University, Changchun 130022 (China)

    2013-09-01

    As one of the lightest metal materials, magnesium alloy plays an important role in industry such as automobile, airplane and electronic product. However, magnesium alloy is hindered due to its high chemical activity and easily corroded. Here, inspired by typical plant surfaces such as lotus leaves and petals of red rose with super-hydrophobic character, the new hydrophobic surface is fabricated on magnesium alloy to improve anti-corrosion by two-step methodology. The procedure is that the samples are processed by laser first and then immersed and etched in the aqueous AgNO{sub 3} solution concentrations of 0.1 mol/L, 0.3 mol/L and 0.5 mol/L for different times of 15 s, 40 s and 60 s, respectively, finally modified by DTS (CH{sub 3}(CH{sub 2}){sub 11}Si(OCH{sub 3}){sub 3}). The microstructure, chemical composition, wettability and anti-corrosion are characterized by means of SEM, XPS, water contact angle measurement and electrochemical method. The hydrophobic surfaces with microscale crater-like and nanoscale flower-like binary structure are obtained. The low-energy material is contained in surface after DTS treatment. The contact angles could reach up to 138.4 ± 2°, which hydrophobic property is both related to the micro–nano binary structure and chemical composition. The results of electrochemical measurements show that anti-corrosion property of magnesium alloy is improved. Furthermore, our research is expected to create some ideas from natural enlightenment to improve anti-corrosion property of magnesium alloy while this method can be easily extended to other metal materials.

  9. Surface-treated commercially pure titanium for biomedical applications: Electrochemical, structural, mechanical and chemical characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Ogawa, Erika S.; Matos, Adaias O.; Beline, Thamara [Department of Prosthodontics and Periodontology, Piracicaba Dental School, University of Campinas (UNICAMP), Av Limeira, 901, Piracicaba, São Paulo 13414-903 (Brazil); IBTN/Br—Institute of Biomaterials, Tribocorrosion and Nanomedicine—Brazilian Branch (Brazil); Marques, Isabella S.V. [Department of Prosthodontics and Periodontology, Piracicaba Dental School, University of Campinas (UNICAMP), Av Limeira, 901, Piracicaba, São Paulo 13414-903 (Brazil); Sukotjo, Cortino [Department of Restorative Dentistry, University of Illinois at Chicago, College of Dentistry, 801 S Paulina, Chicago, IL, USA, 60612 (United States); IBTN—Institute of Biomaterials, Tribocorrosion and Nanomedicine (United States); Mathew, Mathew T. [IBTN—Institute of Biomaterials, Tribocorrosion and Nanomedicine (United States); Department of Biomedical Sciences, University of Illinois, College of Medicine at Rockford, 1601 Parkview Avenue, Rockford, IL, USA, 61107 (United States); Rangel, Elidiane C.; Cruz, Nilson C. [IBTN/Br—Institute of Biomaterials, Tribocorrosion and Nanomedicine—Brazilian Branch (Brazil); Laboratory of Technological Plasmas, Engineering College, Univ Estadual Paulista (UNESP), Av Três de Março, 511, Sorocaba, São Paulo 18087-180 (Brazil); Mesquita, Marcelo F.; Consani, Rafael X. [Department of Prosthodontics and Periodontology, Piracicaba Dental School, University of Campinas (UNICAMP), Av Limeira, 901, Piracicaba, São Paulo 13414-903 (Brazil); and others

    2016-08-01

    Modified surfaces have improved the biological performance and biomechanical fixation of dental implants compared to machined (polished) surfaces. However, there is a lack of knowledge about the surface properties of titanium (Ti) as a function of different surface treatment. This study investigated the role of surface treatments on the electrochemical, structural, mechanical and chemical properties of commercial pure titanium (cp-Ti) under different electrolytes. Cp-Ti discs were divided into 6 groups (n = 5): machined (M—control); etched with HCl + H{sub 2}O{sub 2} (Cl), H{sub 2}SO{sub 4} + H{sub 2}O{sub 2} (S); sandblasted with Al{sub 2}O{sub 3} (Sb), Al{sub 2}O{sub 3} followed by HCl + H{sub 2}O{sub 2} (SbCl), and Al{sub 2}O{sub 3} followed by H{sub 2}SO{sub 4} + H{sub 2}O{sub 2} (SbS). Electrochemical tests were conducted in artificial saliva (pHs 3; 6.5 and 9) and simulated body fluid (SBF—pH 7.4). All surfaces were characterized before and after corrosion tests using atomic force microscopy, scanning electron microscopy, energy dispersive microscopy, X-ray diffraction, surface roughness, Vickers microhardness and surface free energy. The results indicated that Cl group exhibited the highest polarization resistance (R{sub p}) and the lowest capacitance (Q) and corrosion current density (I{sub corr}) values. Reduced corrosion stability was noted for the sandblasted groups. Acidic artificial saliva decreased the R{sub p} values of cp-Ti surfaces and produced the highest I{sub corr} values. Also, the surface treatment and corrosion process influenced the surface roughness, Vickers microhardness and surface free energy. Based on these results, it can be concluded that acid-etching treatment improved the electrochemical stability of cp-Ti and all treated surfaces behaved negatively in acidic artificial saliva. - Highlights: • Characterization of surface treatment for biomedical implants was investigated. • Sandblasting reduced the corrosion stability of cp

  10. Chemical surface decontamination

    International Nuclear Information System (INIS)

    Alexa, J.

    1978-12-01

    A brief analysis of the decontamination process and some general rules of the chemical decontamination of surfaces are reported. About 30 decontamination procedures developed by UJV are presented in an annex. (author)

  11. Laser structuring and modification of polymer surfaces for chemical and medical microcomponents

    Science.gov (United States)

    Bremus-Koebberling, Elke A.; Meier-Mahlo, Ulrike; Henkenjohann, Oliver; Beckemper, Stefan; Gillner, Arnold

    2004-10-01

    In the production of micro devices the surface properties become more and more important for chemistry, biotechnology and medical technology with respect to wetting properties and chemical composition of the surface. Typical applications are implants as well as micro fluidic systems or miniaturized devices for DNA- and proteome analysis (biochips). In this paper newly designed laser technologies based on UV-laser treatment of polymers for surface processing are described to manipulate wetting properties, cell growth and immobilization of functional molecules with high spatial resolution. Depending on the processing parameters and used polymers either hydrophobic or hydrophilic properties can be enhanced (i.e. laser induced lotus/anti-lotus effect). Enhanced roughness and changes of the chemical composition have also influence on cell growth on polymer surfaces. Thus guiding aids for cells e.g. on medical implants can be generated by laser irradiation. Due to photo oxidation processes while UV-treatment in air, functional groups are created that are suited for covalent bonding of (bio)moelcules onto the surfaces. A second process for the locally selective immobilization of anchor molecules based on azide functionalized templates suitable for further modification steps is presented by means of irradiating polymers under solutions of these linkers.

  12. Low energy oxygen ion beam modification of the surface morphology and chemical structure of polyurethane fibers

    International Nuclear Information System (INIS)

    Wong, K.H.; Zinke-Allmang, M.; Wan, W.K.; Zhang, J.Z.; Hu, P.

    2006-01-01

    Energetic O + ions were implanted into polyurethane (PU) fiber filaments, at 60 and 100 keV with doses of 5 x 10 14 and 1 x 10 15 ions/cm 2 , to modify the near-surface fiber morphology. The implantations were performed at room temperature and at -197 deg. C, a temperature well below the glass transition temperature for this system. At room temperature, the lower energy implantation heats the fibers primarily near their surface, causing the fiber surface to smoothen and to develop a flattened shape. At the higher energy, the ion beam deposits its energy closer to the fiber core, heating the fiber more uniformly and causing them to re-solidify slowly. This favors a cylindrical equilibrium shape with a smooth fiber surface and no crack lines. The average fiber diameter reduced during 100 keV implantation from 3.1 to 2.3 μm. At -197 deg. C, the ion implantation does not provide enough heat to cause notable physical modifications, but the fibers crack and break during subsequent warming to room temperature. The dose dependence of the crack formation along the fiber intersections is presented. The ion beams further cause near-surface chemical modifications in the fibers, particularly introducing two new chemical functional groups (C-(C=O)-C and C-N-C)

  13. Influence of the pore structure and surface chemical properties of activated carbon on the adsorption of mercury from aqueous solutions

    International Nuclear Information System (INIS)

    Lu, Xincheng; Jiang, Jianchun; Sun, Kang; Wang, Jinbiao; Zhang, Yanping

    2014-01-01

    Highlights: • Activated carbons with different pore structure and surface chemical properties were prepared by modification process. • HgCl 2 as a pollution target to evaluate the adsorption performance. • Influence of pore structure and surface chemical properties of activated carbon on adsorption of mercury was investigated. -- Abstract: Reactivation and chemical modification were used to obtain modified activated carbons with different pore structure and surface chemical properties. The samples were characterized by nitrogen absorption–desorption, Fourier transform infrared spectroscopy and the Bothem method. Using mercury chloride as the target pollutant, the Hg 2+ adsorption ability of samples was investigated. The results show that the Hg 2+ adsorption capacity of samples increased significantly with increases in micropores and acidic functional groups and that the adsorption process was exothermic. Different models and thermodynamic parameters were evaluated to establish the mechanisms. It was concluded that the adsorption occurred through a monolayer mechanism by a two-speed process involving both rapid adsorption and slow adsorption. The adsorption rate was determined by chemical reaction

  14. Laser structuring and modification of surfaces for chemical and medical micro components

    Science.gov (United States)

    Bremus-Koebberling, Elke A.; Gillner, Arnold

    2003-11-01

    In the production of micro devices for applications in chemistry, biotechnology and medical technologies surface properties become more and more important. The microscale topography and surface chemistry have influence on wetting properties and cell behavior. Therefore the design of material surface determines the success of artificial devices in contact with biological systems. For applications in the field of medical implants laser technologies have been developed for micro structuring of polymers to modify the surface properties with respect to wettability and controlled cell growth. The technology is based on excimer laser treatment of polymer surfaces using laser wavelength 193 nm (ArF) with different fluences and cumulated energies. Depending on the processing parameters and examined polymers either hydrophobic or hydrophilic surfaces can be increased. The water contact angle of polydimethylsiloxane (PDMS) for example can be increased from 113° to approx. 150° so that the surface exhibits the so called lotus effect. The laser generated micro patterns reveal influence on cell density and cell distribution which can be used for cell guidance. Results for cell growing experiments are shown for different polymers.

  15. Structural modification of titanium surface by octacalcium phosphate via Pulsed Laser Deposition and chemical treatment

    Directory of Open Access Journals (Sweden)

    I.V. Smirnov

    2017-06-01

    Full Text Available In the present study, the Pulsed Laser Deposition (PLD technique was applied to coat titanium for orthopaedic and dental implant applications. Calcium carbonate (CC was used as starting coating material. The deposited CC films were transformed into octacalcium phosphate (OCP by chemical treatments. The results of X-ray diffraction (XRD, Raman, Fourier Transform Infrared Spectroscopy (FTIR and scanning electron microscopy (SEM studies revealed that the final OCP thin films are formed on the titanium surface. Human myofibroblasts from peripheral vessels and the primary bone marrow mesenchymal stromal cells (BMMSs were cultured on the investigated materials. It was shown that all the investigated samples had no short-term toxic effects on cells. The rate of division of myofibroblast cells growing on the surface and saturated BMMSs concentration for the OCP coating were about two times faster than of cells growing on the CC films.

  16. Internal structure of normal maize starch granules revealed by chemical surface gelatinization.

    Science.gov (United States)

    Pan, D D; Jane, J I

    2000-01-01

    Normal maize starch was fractionated into two sizes: large granules with diameters more than 5 microns and small granules with diameters less than 5 microns. The large granules were surface gelatinized by treating them with an aqueous LiCl solution (13 M) at 22-23 degrees C. Surface-gelatinized remaining granules were obtained by mechanical blending, and gelatinized surface starch was obtained by grinding with a mortar and a pestle. Starches of different granular sizes and radial locations, obtained after different degrees of surface gelatinization, were subjected to scanning electron microscopy, iodine potentiometric titration, gel-permeation chromatography, and amylopectin branch chain length analysis. Results showed that the remaining granules had a rough surface with a lamella structure. Amylose was more concentrated at the periphery than at the core of the granule. Amylopectin had longer long B-chains at the core than at the periphery of the granule. Greater proportions of the long B-chains were present at the core than at the periphery of the granule.

  17. Chemical structural analysis of diamondlike carbon films: I. Surface growth model

    Science.gov (United States)

    Takabayashi, Susumu; Ješko, Radek; Shinohara, Masanori; Hayashi, Hiroyuki; Sugimoto, Rintaro; Ogawa, Shuichi; Takakuwa, Yuji

    2018-02-01

    The surface growth mechanisms of diamondlike carbon (DLC) films has been clarified. DLC films were synthesized in atmospheres with a fixed methane-to-argon ratio at different temperatures up to 700 °C by the photoemission-assisted glow discharge of photoemission-assisted plasma-enhanced chemical vapor deposition. The electrical resistivity of the films decreased logarithmically as the synthesis temperature was increased. Conversely, the dielectric constant of the films increased and became divergent at high temperature. However, the very high electrical resistivity of the film synthesized at 150 °C was retained even after post-annealing treatments at temperatures up to 500 °C, and divergence of the dielectric constant was not observed. Such films exhibited excellent thermal stability and retained large amounts of hydrogen, even after post-annealing treatments. These results suggest that numerous hydrogen atoms were incorporated into the DLC films during synthesis at low temperatures. Hydrogen atoms terminate carbon dangling bonds in the films to restrict π-conjugated growth. During synthesis at high temperature, hydrogen was desorbed from the interior of the growing films and π-conjugated conductive films were formed. Moreover, hydrogen radicals were chemisorbed by carbon atoms at the growing DLC surface, leading to removal of carbon atoms from the surface as methane gas. The methane molecules decomposed into hydrocarbons and hydrogen radicals through the attack of electrons above the surface. Hydrogen radicals contributed to the etching reaction cycle of the film; the hydrocarbon radicals were polymerized by reacting with other radicals and the methane source. The polymer radicals remained above the film, preventing the supply of the methane source and disrupting the action of argon ions. At high temperatures, the resultant DLC films were rough and thin.

  18. Pseudomonas aeruginosa biofilm formation and UV/irradiation exposure change surface and chemical structures of Pre-Production Resin Pellets

    Science.gov (United States)

    Stam, C. N.; Neal, A.; Park, S.; Mielke, R.; Tsapin, A. I.; Bhartia, R.; Salas, E.; Hug, W.; Behar, A. E.; Nadeau, J. L.

    2011-12-01

    Microbial interactions with synthetic polymers in open ocean is poorly understood. Plastics are a major and persistent contaminant of ocean waters. Many of these plastics are contaminated with toxic and synthetic chemicals that persist in the environment with minimal degradation. The purpose of this study is to look at the effects that microbial biofilm communities have on both surface and chemical structures of pre-production resin pellets (PRPs). Pseudomonas aeruignosa was grown with PRPs under multiple growth and nutrient conditions. These conditions were combined with varying lengths of UV exposures common to ocean environments. Material degradation of the PRPs and the changing surface and chemical structures of these synthetic polymers was evaluated using a combination of Fourier transform infrared spectroscopy, environmental scanning electron microscopy, scanning transmission electron microscopy, X-ray microtomography, and ArcGIS mapping. This study correlates with previous studies conducted on environmental PRP's , collected on the 2009 Project Kaisei expedition in the Subtropical Convergence Zone of the North Pacific Gyre. Further studies are needed to develop a full understanding of degradation rates of synthetic polymers in oceanic environments.

  19. Structural, chemical surface and transport modifications of regenerated cellulose dense membranes due to low-dose γ-radiation

    International Nuclear Information System (INIS)

    Vazquez, M.I.; Heredia-Guerrero, J.A.; Galan, P.; Benitez, J.J.; Benavente, J.

    2011-01-01

    Research highlights: → Low dose γ-radiation causes slight structural, chemical and morphological changes on regenerated cellulose films. → Induced structural changes increase the fragility of irradiated films. → Structural modifications reduce ion permeability of films. - Abstract: Modifications caused in commercial dense regenerated cellulose (RC) flat membranes by low-dose γ-irradiation (average photons energy of 1.23 MeV) are studied. Slight structural, chemical and morphological surface changes due to irradiation in three films with different RC content were determined by ATR-FTIR, XRD, XPS and AFM. Also, the alteration of their mechanical elasticity has been studied. Modification of membrane performance was determined from solute diffusion coefficient and effective membrane fixed charge concentration obtained from NaCl diffusion measurements. Induced structural changes defining new and effective fracture propagation directions are considered to be responsible for the increase of fragility of irradiated RC membranes. The same structural changes are proposed to explain the reduction of the membrane ion permeability through a mechanism involving either ion pathways elongation and/or blocking.

  20. Empirical isotropic chemical shift surfaces

    International Nuclear Information System (INIS)

    Czinki, Eszter; Csaszar, Attila G.

    2007-01-01

    A list of proteins is given for which spatial structures, with a resolution better than 2.5 A, are known from entries in the Protein Data Bank (PDB) and isotropic chemical shift (ICS) values are known from the RefDB database related to the Biological Magnetic Resonance Bank (BMRB) database. The structures chosen provide, with unknown uncertainties, dihedral angles φ and ψ characterizing the backbone structure of the residues. The joint use of experimental ICSs of the same residues within the proteins, again with mostly unknown uncertainties, and ab initio ICS(φ,ψ) surfaces obtained for the model peptides For-(l-Ala) n -NH 2 , with n = 1, 3, and 5, resulted in so-called empirical ICS(φ,ψ) surfaces for all major nuclei of the 20 naturally occurring α-amino acids. Out of the many empirical surfaces determined, it is the 13C α ICS(φ,ψ) surface which seems to be most promising for identifying major secondary structure types, α-helix, β-strand, left-handed helix (α D ), and polyproline-II. Detailed tests suggest that Ala is a good model for many naturally occurring α-amino acids. Two-dimensional empirical 13C α - 1 H α ICS(φ,ψ) correlation plots, obtained so far only from computations on small peptide models, suggest the utility of the experimental information contained therein and thus they should provide useful constraints for structure determinations of proteins

  1. Effect of elemental sulfur in precursors on the pore structure and surface chemical characteristics of high-surface area activated carbon

    Directory of Open Access Journals (Sweden)

    Jing Zhao

    2017-09-01

    Full Text Available Analog sulfur-containing precursors (ASCPs have been prepared by adding a certain amount of elemental sulfur (ES into petroleum coke (PC for synthesis of high-surface area activated carbon (HAC. ASCPs make it feasible to control the speciation and content of sulfur in ASCPs, so as to accurately investigate the influence of ES on the pore structure and surface chemical characteristics of the resultant HAC. The results indicate that ES in ASCPs can react with activator KOH and consume a part of KOH amount, thus leading to the deficiency of actual KOH amount for PC activation, eventually making a decrease in the specific surface area and pore volume of HAC. Interestingly, some of ES in ASCPs is transformed into organic sulfur thioether (C–S–C and sulfate (C–SO4–C or sulfonate (C–SO3–C on HAC surface during the activation process. Therefore, the surface chemical characteristics of HAC are modified correspondingly.

  2. Sticking non-stick: Surface and Structure control of Diamond-like Carbon in Plasma Enhanced Chemical Vapour Deposition

    Science.gov (United States)

    Jones, B. J.; Nelson, N.

    2016-10-01

    This short review article explores the practical use of diamond-like carbon (DLC) produced by plasma enhanced chemical vapour deposition (PECVD). Using as an example issues relating to the DLC coating of a hand-held surgical device, we draw on previous works using atomic force microscopy, X-ray photoelectron spectroscopy, Raman spectroscopy, scanning electron microscopy, tensiometry and electron paramagnetic resonance. Utilising data from these techniques, we examine the surface structure, substrate-film interface and thin film microstructure, such as sp2/sp3 ratio (graphitic/diamond-like bonding ratio) and sp2 clustering. We explore the variations in parameters describing these characteristics, and relate these to the final device properties such as friction, wear resistance, and diffusion barrier integrity. The material and device characteristics are linked to the initial plasma and substrate conditions.

  3. Potential energy surfaces for chemical reactions

    International Nuclear Information System (INIS)

    Schaefer, H.F. III.

    1976-01-01

    Research into potential energy surfaces for chemical reactions at Lawrence Berkeley Laboratory during 1976 is described. Topics covered include: the fuzzy interface between surface chemistry catalysis and organometallic chemistry; potential energy surfaces for elementary fluorine hydrogen reactions; structure, energetics, and reactivity of carbenes; and the theory of self-consistent electron pairs

  4. Physico-chemical and structural properties of the surfaces of Peptostreptococcus micros and Streptococcus mitis as compared to those of mutans streptococci, Streptococcus sanguis and Streptococcus salivarius.

    Science.gov (United States)

    Cowan, M M; van der Mei, H C; Rouxhet, P G; Busscher, H J

    1992-12-01

    The surface properties of nine Streptococcus mitis and four Peptostreptococcus micros strains from the oral cavity were examined and compared with a large group of oral streptococci. Zeta potential and contact angle measurements were employed to determine physico-chemical cell surface properties. In addition, elemental surface concentration ratios were obtained via X-ray photoelectron spectroscopy, and surface structures were examined with transmission electron microscopy. The S. mitis and P. micros strains were found to have higher isoelectric points, higher hydrophobicities and higher N/C surface concentration ratios than some other oral streptococci. The combined data suggest that both species possess large amounts of surface protein. All the S. mitis strains displayed abundant surface fibrils in negative staining, but the P. micros strains were devoid of surface appendages indicating that surface protein is present in different forms in the two species. The surfaces of S. mitis and P. micros type strains differed significantly from the other strains examined.

  5. Chemical Gel for Surface Decontamination

    International Nuclear Information System (INIS)

    Jung, Chong Hun; Moon, J. K.; Won, H. J.; Lee, K. W.; Kim, C. K.

    2010-01-01

    Many chemical decontamination processes operate by immersing components in aggressive chemical solutions. In these applications chemical decontamination technique produce large amounts of radioactive liquid waste. Therefore it is necessary to develop processes using chemical gels instead of chemical solutions, to avoid the well-known disadvantages of chemical decontamination techniques while retaining their high efficiency. Chemical gels decontamination process consists of applying the gel by spraying it onto the surface of large area components (floors, walls, etc) to be decontaminated. The gel adheres to any vertical or complex surface due to their thixotropic properties and operates by dissolving the radioactive deposit, along with a thin layer of the gel support, so that the radioactivity trapped at the surface can be removed. Important aspects of the gels are that small quantities can be used and they show thixitropic properties : liquid during spraying, and solid when stationary, allowing for strong adherence to surfaces. This work investigates the decontamination behaviors of organic-based chemical gel for SS 304 metallic surfaces contaminated with radioactive materials

  6. Effect of surface topological structure and chemical modification of flame sprayed aluminum coatings on the colonization of Cylindrotheca closterium on their surfaces

    Science.gov (United States)

    Chen, Xiuyong; He, Xiaoyan; Suo, Xinkun; Huang, Jing; Gong, Yongfeng; Liu, Yi; Li, Hua

    2016-12-01

    Biofouling is one of the major problems for the coatings used for protecting marine infrastructures during their long-term services. Regulation in surface structure and local chemistry is usually the key for adjusting antifouling performances of the coatings. In this study, flame sprayed multi-layered aluminum coatings with micropatterned surfaces were constructed and the effects of their surface structure and chemistry on the settlement of typical marine diatoms were investigated. Micropatterned topographical morphology of the coatings was constructed by employing steel mesh as a shielding plate during the coating deposition. A silicone elastomer layer for sealing and interconnection was further brush-coated on the micropatterned coatings. Additional surface modification was made using zwitterionic molecules via DOPA linkage. The surface-modified coatings resist effectively colonization of Cylindrotheca closterium. This is explained by the quantitative examination of a simplified conditioning layer that deteriorated adsorption of bovine calf serum proteins on the zwitterionic molecule-treated samples is revealed. The colonization behaviors of the marine diatoms are markedly influenced by the micropatterned topographical morphology. Either the surface micropatterning or the surface modification by zwitterionic molecules enhances antimicrobial ability of the coatings. However, the combined micropatterned structure and zwitterionic modification do not show synergistic effect. The results give insight into anti-corrosion/fouling applications of the modified aluminum coatings in the marine environment.

  7. Transformation-toughened zirconia for dental inlays, crowns and bridges: chemical stability and effect of low-temperature aging on flexural strength and surface structure.

    Science.gov (United States)

    Ardlin, Berit I

    2002-12-01

    One concern, for transformation-toughened zirconia (Y-TZP) is their liability to low-temperature aging with accompanying alterations of properties such as strength. The loss in strength is attributed to the transformation of tetragonal grains to monoclinic. The transformation is related to loading of the dental inlays, crowns and bridges (reconstructions), temperature and time of exposure to surrounding media (aging) and the manufacturing process of Y-TZP. The purpose of this study was to determine chemical stability and effect of aging (4% acetic acid at 80 degrees C for 168 h) on flexural strength, surface and crystalline structures of two shades, P0 and P17, of a Y-TZP ceramic used for dental reconstructions. The hypotheses to be tested were that both shades of the dental Y-TZP ceramic have high flexural strength and chemical stability compared to other dental ceramics, and that the strength, surface and crystal structures of the ceramic were not affected by aging. Forty specimens of Y-TZP, 20 of the shade P0 and 20 of the shade P17 were ground and polished. Ten specimens of each shade were exposed to low-temperature aging. The flexural strength of all 40 specimens was registered. Surfaces of the specimens were evaluated by using scanning electron microscopy (SEM), X-ray diffractometry and roughness recorder. The chemical solubility in 4% acetic acid was recorded by weight loss, and SEM was used to evaluate the surfaces of Y-TZP and dental feldspathic porcelain samples immersed in 8% SnF. Wilcoxon Signed Rank test was used for statistical analysis. As expected, the two shades, P0 and P17, of the studied dental Y-TZP had high strengths that were not affected by aging, and high chemical stability in the tested solutions. Contrary to what was assumed the crystal and surface structures of P0 and P17 were affected. Transformation from tetragonal to monoclinic structures occurred and small elevations on the ceramic surfaces were observed after aging. The transformed

  8. Combinatorial near-edge x-ray absorption fine structure: Simultaneous determination of molecular orientation and bond concentration on chemically heterogeneous surfaces

    International Nuclear Information System (INIS)

    Genzer, Jan; Fischer, Daniel A.; Efimenko, Kirill

    2003-01-01

    We show that simultaneous molecular orientation and bond chemistry of planar chemically heterogeneous surfaces can be obtained by combining near-edge x-ray absorption fine structure (NEXAFS) spectroscopy and rastering the incident x-ray beam on the specimen. This rastering produces serially two-dimensional NEXAFS images in space and energy, revealing information about the chemistry (including bond concentration) and orientation of the surface-bound molecules with submillimeter planar spatial resolution and submonolayer molecular sensitivity. We illustrate the power of the combinatorial NEXAFS method by simultaneously probing the concentration and molecular orientation of semifluorinated (SF) molecules in double-SF molecular gradients on flat silica substrates

  9. The chemical physics of surfaces

    CERN Document Server

    Morrison, Stanley Roy

    1990-01-01

    Even more importantly, some authors who have contributed substantially to an area may have been overlooked. For this I apologize. I have, however, not attempted to trace techniques or observa­ tions historically, so there is no implication (unless specified) that the authors referred to were or were not the originators of a given method or observation. I would like to acknowledge discussions with co-workers at SFU for input relative to their specialties, to acknowledge the help of students who have pointed out errors and difficulties in the earlier presentation, and to acknowledge the infinite patience of my wife Phyllis while I spent my sabbatical and more in libraries and punching computers. S. Roy Morrison 0 1 Contents Notation XV 1. Introduction 1 1. 1. Surface States and Surface Sites . 1 1. 1. 1. The Chemical versus Electronic Representation of the Surface. 1 1. 1. 2. The Surface State on the Band Diagram 4 1. 1. 3. The Fermi Energy in the Surface State Model. 6 1. 1. 4. Need for Both Surface...

  10. Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi2Se3

    Science.gov (United States)

    Yilmaz, Turgut; Hines, William; Sun, Fu-Chang; Pletikosić, Ivo; Budnick, Joseph; Valla, Tonica; Sinkovic, Boris

    2017-06-01

    In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi2Se3 films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition. In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.

  11. Modeling Coupled Physical and Chemical Erosional Processes Using Structure from Motion Reconstruction and Multiphysics Simulation: Applications to Knickpoints in Bedrock Streams in Limestone Caves and on Earth's Surface

    Science.gov (United States)

    Bosch, R.; Ward, D.

    2017-12-01

    Investigation of erosion rates and processes at knickpoints in surface bedrock streams is an active area of research, involving complex feedbacks in the coupled relationships between dissolution, abrasion, and plucking that have not been sufficiently addressed. Even less research has addressed how these processes operate to propagate knickpoints through cave passages in layered sedimentary rocks, despite these features being common along subsurface streams. In both settings, there is evidence for mechanical and chemical erosion, but in cave passages the different hydrologic and hydraulic regimes, combined with an important role for the dissolution process, affect the relative roles and coupled interactions between these processes, and distinguish them from surface stream knickpoints. Using a novel approach of imaging cave passages using Structure from Motion (SFM), we create 3D geometry meshes to explore these systems using multiphysics simulation, and compare the processes as they occur in caves with those in surface streams. Here we focus on four field sites with actively eroding streambeds that include knickpoints: Upper River Acheron and Devil's Cooling Tub in Mammoth Cave, Kentucky; and two surface streams in Clermont County, Ohio, Avey's Run and Fox Run. SFM 3D reconstructions are built using images exported from 4K video shot at each field location. We demonstrate that SFM is a viable imaging approach for reconstructing cave passages with complex morphologies. We then use these reconstructions to create meshes upon which to run multiphysics simulations using STAR-CCM+. Our approach incorporates multiphase free-surface computational fluid dynamics simulations with sediment transport modeled using discrete element method grains. Physical and chemical properties of the water, bedrock, and sediment enable computation of shear stress, sediment impact forces, and chemical kinetic conditions at the bed surface. Preliminary results prove the efficacy of commercially

  12. Surface structural-chemical characterization of a single-site d0 heterogeneous arene hydrogenation catalyst having 100% active sites

    Science.gov (United States)

    Williams, Linda A.; Guo, Neng; Motta, Alessandro; Delferro, Massimiliano; Fragalà, Ignazio L.; Miller, Jeffrey T.; Marks, Tobin J.

    2013-01-01

    Structural characterization of the catalytically significant sites on solid catalyst surfaces is frequently tenuous because their fraction, among all sites, typically is quite low. Here we report the combined application of solid-state 13C-cross-polarization magic angle spinning nuclear magnetic resonance (13C-CPMAS-NMR) spectroscopy, density functional theory (DFT), and Zr X-ray absorption spectroscopy (XAS) to characterize the adsorption products and surface chemistry of the precatalysts (η5-C5H5)2ZrR2 (R = H, CH3) and [η5-C5(CH3)5]Zr(CH3)3 adsorbed on Brønsted superacidic sulfated alumina (AlS). The latter complex is exceptionally active for benzene hydrogenation, with ∼100% of the Zr sites catalytically significant as determined by kinetic poisoning experiments. The 13C-CPMAS-NMR, DFT, and XAS data indicate formation of organozirconium cations having a largely electrostatic [η5-C5(CH3)5]Zr(CH3)2+···AlS− interaction with greatly elongated Zr···OAlS distances of ∼2.35(2) Å. The catalytic benzene hydrogenation cycle is stepwise understandable by DFT, and proceeds via turnover-limiting H2 delivery to surface [η5-C5(CH3)5]ZrH2(benzene)+···AlS− species, observable by solid-state NMR and XAS. PMID:23269836

  13. Identification of surface composition and chemical states in composites comprised of phases with fluorite and perovskite structures by X-ray photoelectron spectroscopy

    Science.gov (United States)

    Konysheva, Elena Yu; Francis, Stephen M.

    2013-03-01

    X-ray photoelectron spectroscopy (XPS) has been used to explore the cation rearrangement between the surface and bulk of grains and the surface chemical states of Ce, Mn, Co, Sr, and O ions in the single phase CeO2-based solid solutions and in the two phase (100 - x)La0.6Sr0.4CoO3-xCeO2 (LSCCx) and (100 - x)La0.8Sr0.2MnO3-xCeO2 (LSMCx) composites. The well-resolved Ce 3d5/2 and Ce 3d3/2 spin-orbit components were determined to study the Ce4+ to Ce3+ electronic transition at the surface. The surface of the LSCCx and LSMCx (x = 8-40 mol%) composites is depleted in cerium. Both Ce4+ and Ce3+ cations were revealed. The surface fraction of Ce4+ cations increases with the rise in CeO2 content in both systems, but it is higher by about a factor of two in the LSCC composites. A strong enrichment of the surface by Co cations was observed for the composites LSCCx (x = 8-40 mol%), implying that the presence of cerium could facilitate the Co surface segregation. A slight Sr surface enrichment compared to the nominal stoichiometry was found for La0.6Sr0.4CoO3, CeO2-based solid solutions, LSCC57, and LSMCx (x = 10-57) composites. In contrast, the surface of the LSCCx (x = 10-37) composites is slightly depleted in strontium cations. The O 1s spectra of the LSCC and LSMC composites contain several contributions associated with the lattice oxygen related to the phases with the perovskite and fluorite structures as well as with different surface states. Their contributions vary with CeO2 content and a chemical origin of the transition metal cations on the B-site in the perovskite structure. The Ce2(CO3)3-based phase seems to exist at the surface of grains and crystallites in the LSCC57 and LSCM composites.

  14. The Ocular Surface Chemical Burns

    Directory of Open Access Journals (Sweden)

    Medi Eslani

    2014-01-01

    Full Text Available Ocular chemical burns are common and serious ocular emergencies that require immediate and intensive evaluation and care. The victims of such incidents are usually young, and therefore loss of vision and disfigurement could dramatically affect their lives. The clinical course can be divided into immediate, acute, early, and late reparative phases. The degree of limbal, corneal, and conjunctival involvement at the time of injury is critically associated with prognosis. The treatment starts with simple but vision saving steps and is continued with complicated surgical procedures later in the course of the disease. The goal of treatment is to restore the normal ocular surface anatomy and function. Limbal stem cell transplantation, amniotic membrane transplantation, and ultimately keratoprosthesis may be indicated depending on the patients’ needs.

  15. KF post-deposition treatment of industrial Cu(In, Ga)(S, Se)2 thin-film surfaces: Modifying the chemical and electronic structure

    Science.gov (United States)

    Mezher, Michelle; Mansfield, Lorelle M.; Horsley, Kimberly; Blum, Monika; Wieting, Robert; Weinhardt, Lothar; Ramanathan, Kannan; Heske, Clemens

    2017-08-01

    The chemical and electronic structures of industrial chalcopyrite photovoltaic absorbers after KF post-deposition treatment (KF-PDT) are investigated using electron spectroscopies to probe the occupied and unoccupied electronic states. In contrast to a variety of recent publications on the impact of KF-PDT, this study focuses on industrial Cu(In,Ga)(S,Se)2 absorbers that also contain sulfur at the surface. We find that the KF-PDT removes surface adsorbates and oxides and also observe a change in the S/Se ratio. Furthermore, the KF-PDT leads to a Cu reduction at the surface but to a much lower degree than the strongly Cu-depleted or even Cu-free surfaces reported for (non-industrial) sulfur-free Cu(In,Ga)Se2 absorbers. The valence band maximum at the surface is found at a lower energy compared to the untreated absorber, and the conduction band minimum is found at a higher energy, overall revealing a widening of the bandgap in the surface region.

  16. Investigation of 'surface donors' in Al2O3/AlGaN/GaN metal-oxide-semiconductor heterostructures: Correlation of electrical, structural, and chemical properties

    Science.gov (United States)

    Ťapajna, M.; Stoklas, R.; Gregušová, D.; Gucmann, F.; Hušeková, K.; Haščík, Š.; Fröhlich, K.; Tóth, L.; Pécz, B.; Brunner, F.; Kuzmík, J.

    2017-12-01

    III-N surface polarization compensating charge referred here to as 'surface donors' (SD) was analyzed in Al2O3/AlGaN/GaN metal-oxide-semiconductor (MOS) heterojunctions using scaled oxide films grown by metal-organic chemical vapor deposition at 600 °C. We systematically investigated impact of HCl pre-treatment prior to oxide deposition and post-deposition annealing (PDA) at 700 °C. SD density was reduced down to 1.9 × 1013 cm-2 by skipping HCl pre-treatment step as compared to 3.3 × 1013 cm-2 for structures with HCl pre-treatment followed by PDA. The nature and origin of SD was then analyzed based on the correlation between electrical, micro-structural, and chemical properties of the Al2O3/GaN interfaces with different SD density (NSD). From the comparison between distributions of interface traps of MOS heterojunction with different NSD, it is demonstrated that SD cannot be attributed to interface trapped charge. Instead, variation in the integrity of the GaOx interlayer confirmed by X-ray photoelectron spectroscopy is well correlated with NSD, indicating SD may be formed by border traps at the Al2O3/GaOx interface.

  17. Generative models for chemical structures.

    Science.gov (United States)

    White, David; Wilson, Richard C

    2010-07-26

    We apply recently developed techniques for pattern recognition to construct a generative model for chemical structure. This approach can be viewed as ligand-based de novo design. We construct a statistical model describing the structural variations present in a set of molecules which may be sampled to generate new structurally similar examples. We prevent the possibility of generating chemically invalid molecules, according to our implicit hydrogen model, by projecting samples onto the nearest chemically valid molecule. By populating the input set with molecules that are active against a target, we show how new molecules may be generated that will likely also be active against the target.

  18. Nanoscale Structural/Chemical Characterization of Manganese Oxide Surface Layers and Nanoparticles, and the Associated Implications for Drinking Water

    Science.gov (United States)

    Michel Eduardo Vargas Vallejo

    Water treatment facilities commonly reduce soluble contaminants, such as soluble manganese (Mn2+), in water by oxidation and subsequent filtration. Previous studies have shown that conventional porous filter system removes Mn2+ from drinking water by developing Mn-oxides (MnO x(s)) bearing coating layers on the surface of filter media. Multiple models have been developed to explain this Mn2+ removal process and the formation mechanism of MnOx(s) coatings. Both, experimental and theoretical studies to date have been largely focused on the micrometer to millimeter scale range; whereas, coating layers are composed of nanoscale particles and films. Hence, understanding the nanoscale particle and film formation mechanisms is essential to comprehend the complexity of soluble contaminant removal processes. The primary objective of this study was to understand the initial MnOx(s) coating formation mechanisms and evaluate the influence of filter media characteristics on these processes. We pursued this objective by characterizing at the micro and nanoscale MnO x(s) coatings developed on different filter media by bench-scale column tests with simulating inorganic aqueous chemistry of a typical coagulation fresh water treatment plant, where free chlorine is present across filter bed. Analytical SEM and TEM, powder and synchrotron-based XRD, XPS, and ICPMS were used for characterization of coatings, filter media and water solution elemental chemistry. A secondary objective was to model how surface coating formation occurred and its correlation with experimentally observed physical characteristics. This modeling exercise indicates that surface roughness and morphology of filtering media are the major contributing factors in surface coating formation process. Contrary to previous models that assumed a uniform distribution and growth of surface coating, the experimental results showed that greater amounts of coating were developed in rougher areas. At the very early stage of

  19. Surface Structure and Photocatalytic Properties of Bi2WO6 Nanolatelets Modified by Molybdena Islands from Chemical Vapor Deposition

    NARCIS (Netherlands)

    Dittmer, A.; Menze, J.; Mei, Bastian Timo; Strunk, J.; Luftman, H.S.; Gutkowski, R.; Wachs, I.E.; Schuhmann, W.; Muhler, M.

    2016-01-01

    We report on a novel route of preparing molybdena-modified bismuth tungstates and their successful application in the photocatalytic oxygen evolution reaction and the oxidation of glycerol. Hierarchically assembled monocrystalline Bi2WO6 nanoplatelets with a specific surface area of 10 m2/g were

  20. Influence of mechanical and chemical surface treatments on the formation of bone-like structure in cpTi for endosseous dental implants

    Science.gov (United States)

    Parsikia, Farhang; Amini, Pupak; Asgari, Sirous

    2012-10-01

    Commercially pure titanium samples were exposed to grit blasting and acid-alkali treatments to obtain a variety of surface compositions and morphologies. Contact roughness test and microstructural studies were employed to study the surface topography of the samples. The nature and chemical composition of surface phases were evaluated using X-ray diffraction and microanalysis techniques. Selected samples first exposed to in vitro environment were then tested to determine the surface morphology and surface microstructure. Based on the data presented in this work, it is suggested that grit blasting process utilized prior to chemical treatment stage, yields a high quality surface morphology. Such a surface morphology is expected to have superior tribological characteristics after osseointegration. Also, it appeared that the reverse sequence of processing resulted in a better biocompatibility of the product manifested by negligible amount of residual alumina on the sample surface.

  1. The (001) 3C SiC surface termination and band structure after common wet chemical etching procedures, stated by XPS, LEED, and HREELS

    Science.gov (United States)

    Tengeler, Sven; Kaiser, Bernhard; Ferro, Gabriel; Chaussende, Didier; Jaegermann, Wolfram

    2018-01-01

    The (001) surface of cubic silicon carbide (3C SiC) after cleaning, Ar sputtering and three different wet chemical etching procedures was thoroughly investigated via (angle resolved) XPS, HREELS, and LEED. While Ar sputtering was found to be unsuitable for surface preparation, all three employed wet chemical etching procedures (piranha/NH4F, piranha/HF, and RCA) provide a clean surface. HF as oxide removal agent tends to result in fluorine traces on the sample surface, despite thorough rinsing. All procedures yield a 1 × 1 Si-OH/C-H terminated surface. However, the XPS spectra reveal some differences in the resulting surface states. NH4F for oxide removal produces a flat band situation, whereas the other two procedures result in a slight downward (HF) or upward (RCA) band bending. Because the band bending is small, it can be concluded that the number of unsaturated surface defects is low.

  2. Chemical stabilization of graphite surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bistrika, Alexander A.; Lerner, Michael M.

    2018-04-03

    Embodiments of a device, or a component of a device, including a stabilized graphite surface, methods of stabilizing graphite surfaces, and uses for the devices or components are disclosed. The device or component includes a surface comprising graphite, and a plurality of haloaryl ions and/or haloalkyl ions bound to at least a portion of the graphite. The ions may be perhaloaryl ions and/or perhaloalkyl ions. In certain embodiments, the ions are perfluorobenzenesulfonate anions. Embodiments of the device or component including stabilized graphite surfaces may maintain a steady-state oxidation or reduction surface current density after being exposed to continuous oxidation conditions for a period of at least 1-100 hours. The device or component is prepared by exposing a graphite-containing surface to an acidic aqueous solution of the ions under oxidizing conditions. The device or component can be exposed in situ to the solution.

  3. Wetting of geometrically structured surfaces

    CERN Document Server

    Bruschi, L; Mistura, G

    2003-01-01

    We review recent experiments on the growth of cryogenic fluids adsorbed on various substrates structured in different ways. On a very well defined array of microscopic linear wedges sculpted on thin Si wafers, the film mass is found to diverge as a power law in the chemical potential difference from saturation with an exponent x=-1.96+-0.10, in very good agreement with recent scaling analysis results. For the other, more irregular patterns, the observed exponents range from -0.95 to -2. In any case, they are always much smaller than those found for flat or rough surfaces.

  4. Structural, Surface Morphology and Optical Properties of ZnS Films by Chemical Bath Deposition at Various Zn/S Molar Ratios

    Directory of Open Access Journals (Sweden)

    Fei-Peng Yu

    2014-01-01

    Full Text Available In this study, ZnS thin films were prepared on glass substrates by chemical bath deposition at various Zn/S molar ratios from 1/50 to 1/150. The effects of Zn/S molar ratio in precursor on the characteristics of ZnS films were demonstrated by X-ray diffraction, scanning electron microscopy, optical transmittance, X-ray photoelectron spectroscopy, and Fourier transform infrared spectrometry. It was found that more voids were formed in the ZnS film prepared using the precursor with Zn/S molar ratio of 1/50, and the other ZnS films showed the denser structure as the molar ratio was decreased from 1/75 to 1/150. From the analyses of chemical bonding states, the ZnS phase was indeed formed in these films. Moreover, the ZnO and Zn(OH2 also appeared due to the water absorption on film surface during deposition. This would be helpful to the junction in cell device. With changing the Zn/S molar ratio from 1/75 to 1/150, the ZnS films demonstrate high transmittance of 75–88% in the visible region, indicating the films are potentially useful in photovoltaic applications.

  5. Influence of mechanical and chemical surface treatments on the formation of bone-like structure in cpTi for endosseous dental implants

    International Nuclear Information System (INIS)

    Parsikia, Farhang; Amini, Pupak; Asgari, Sirous

    2012-01-01

    Highlights: ► Acid–alkali process after grit blasting showed optimized surface morphology. ► The reverse sequence yields inferior bioactivity and improved biocompatibility. ► Surface morphology was most uniform after a final grit blasting stage. - Abstract: Commercially pure titanium samples were exposed to grit blasting and acid–alkali treatments to obtain a variety of surface compositions and morphologies. Contact roughness test and microstructural studies were employed to study the surface topography of the samples. The nature and chemical composition of surface phases were evaluated using X-ray diffraction and microanalysis techniques. Selected samples first exposed to in vitro environment were then tested to determine the surface morphology and surface microstructure. Based on the data presented in this work, it is suggested that grit blasting process utilized prior to chemical treatment stage, yields a high quality surface morphology. Such a surface morphology is expected to have superior tribological characteristics after osseointegration. Also, it appeared that the reverse sequence of processing resulted in a better biocompatibility of the product manifested by negligible amount of residual alumina on the sample surface.

  6. Influence of mechanical and chemical surface treatments on the formation of bone-like structure in cpTi for endosseous dental implants

    Energy Technology Data Exchange (ETDEWEB)

    Parsikia, Farhang; Amini, Pupak [Department of Materials Science and Engineering, Sharif University of Technology, Tehran 11365-9466 (Iran, Islamic Republic of); Asgari, Sirous, E-mail: sasgari@sharif.edu [Department of Materials Science and Engineering, Sharif University of Technology, Tehran 11365-9466 (Iran, Islamic Republic of)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Acid-alkali process after grit blasting showed optimized surface morphology. Black-Right-Pointing-Pointer The reverse sequence yields inferior bioactivity and improved biocompatibility. Black-Right-Pointing-Pointer Surface morphology was most uniform after a final grit blasting stage. - Abstract: Commercially pure titanium samples were exposed to grit blasting and acid-alkali treatments to obtain a variety of surface compositions and morphologies. Contact roughness test and microstructural studies were employed to study the surface topography of the samples. The nature and chemical composition of surface phases were evaluated using X-ray diffraction and microanalysis techniques. Selected samples first exposed to in vitro environment were then tested to determine the surface morphology and surface microstructure. Based on the data presented in this work, it is suggested that grit blasting process utilized prior to chemical treatment stage, yields a high quality surface morphology. Such a surface morphology is expected to have superior tribological characteristics after osseointegration. Also, it appeared that the reverse sequence of processing resulted in a better biocompatibility of the product manifested by negligible amount of residual alumina on the sample surface.

  7. Chemical structure and dynamics: Annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1994-07-01

    The Chemical Structure and Dynamics program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally-important interfaces. The research program is built around the established relationship between structure, thermodynamics, and kinetics. This research effort continues to evolve into a program of rigorous studies of fundamental molecular processes in model systems (e.g., well-characterized surfaces, single-component solutions, clusters, and biological molecules), and studies of complex systems found in the environment. Experimental studies of molecular and supramolecular structures and thermodynamics are key to understanding the nature of matter, and lead to direct comparison with computational results. Kinetic and mechanistic measurements, combined with real-time dynamics measurements of atomic and molecular motions during chemical reactions, provide for a molecular-level description of chemical reactions. The anticipated results of this work are the achievement of a quantitative understanding of chemical processes at complex interfaces, the development of new techniques for the detection and measurement of species at such interfaces, and the interpretation and extrapolation of the observations in terms of models of interfacial chemistry. The Chemical Structure and Dynamics research program includes five areas described in detail in this report: Reaction mechanisms at solid interfaces; Solution and solution interfaces; Structure and dynamics of biological systems; Analytical methods development; and atmospheric chemistry. Extended abstracts are presented for 23 studies.

  8. Chemical Reactions at Surfaces. Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Freud, Hans-Joachim [Max-Planck-Gesellschaft, Berlin (Germany). Fritz-Haber-Inst.

    2003-02-21

    The Gordon Research Conference (GRC) on Chemical Reactions at Surfaces was held at Holiday Inn, Ventura, California, 2/16-21/03. Emphasis was placed on current unpublished research and discussion of the future target areas in this field.

  9. Irradiation of zinc single crystal with 500 keV singly-charged carbon ions: surface morphology, structure, hardness, and chemical modifications

    Science.gov (United States)

    Waqas Khaliq, M.; Butt, M. Z.; Saleem, Murtaza

    2017-07-01

    Cylindrical specimens of (1 0 4) oriented zinc single crystal (diameter  =  6 mm and length  =  5 mm) were irradiated with 500 keV C+1 ions with the help of a Pelletron accelerator. Six specimens were irradiated in an ultra-high vacuum (~10‒8 Torr) with different ion doses, namely 3.94  ×  1014, 3.24  ×  1015, 5.33  ×  1015, 7.52  ×  1015, 1.06  ×  1016, and 1.30  ×  1016 ions cm-2. A field emission scanning electron microscope (FESEM) was utilized for the morphological study of the irradiated specimens. Formation of nano- and sub-micron size rods, clusters, flower- and fork-like structures, etc, was observed. Surface roughness of the irradiated specimens showed an increasing trend with the ions dose. Energy dispersive x-ray spectroscopy (EDX) helped to determine chemical modifications in the specimens. It was found that carbon content varied in the range 22.86-31.20 wt.% and that oxygen content was almost constant, with an average value of 10.16 wt.%. The balance content was zinc. Structural parameters, i.e. crystallite size and lattice strain, were determined by Williamson-Hall analysis using x-ray diffraction (XRD) patterns of the irradiated specimens. Both crystallite size and lattice strain showed a decreasing trend with the increasing ions dose. A good linear relationship between crystallite size and lattice strain was observed. Surface hardness depicted a decreasing trend with the ions dose and followed an inverse Hall-Petch relation. FTIR spectra of the specimens revealed that absorption bands gradually diminish as the dose of singly-charged carbon ions is increased from 3.94  ×  1014 ions cm-1 to 1.30  ×  1016 ions cm-1. This indicates progressive deterioration of chemical bonds with the increase in ion dose.

  10. Characteristics of the surface oxides on turned and electrochemically oxidized pure titanium implants up to dielectric breakdown: the oxide thickness, micropore configurations, surface roughness, crystal structure and chemical composition.

    Science.gov (United States)

    Sul, Young-Taeg; Johansson, Carina B; Petronis, Sarunas; Krozer, Anatol; Jeong, Yongsoo; Wennerberg, Ann; Albrektsson, Tomas

    2002-01-01

    Titanium implants have been used widely and successfully for various types of bone-anchored reconstructions. It is believed that properties of oxide films covering titanium implant surfaces are of crucial importance for a successful osseointegration, in particular at compromized bone sites. The aim of the present study is to investigate the surface properties of anodic oxides formed on commercially pure (c.p.) titanium screw implants as well as to study 'native' oxides on turned c.p. titanium implants. Anodic oxides were prepared by galvanostatic mode in CH3COOH up to the high forming voltage of dielectric breakdown and spark formation. The oxide thicknesses, measured with Auger electron spectroscopy (AES), were in the range of about 200-1000 nm. Barrier and porous structures dominated the surface morphology of the anodic film. Quantitative morphometric analyses of the micropore structures were performed using an image analysis system on scanning electron microscopy (SEM) negatives. The pore sizes were < or = 8 microm in diameter and had 1.27-2.1 microm2 opening area. The porosity was in the range of 12.7-24.4%. The surface roughness was in the range of 0.96-1.03 microm (Sa), measured with TopScan 3D. The crystal structures of the titanium oxide were amorphous, anatase, and a mixtures of anatase and rutile type, as analyzed with thin-film X-ray diffractometry (TF-XRD) and Raman spectroscopy. The chemical compositions consisted mainly of TiO2, characterized with X-ray photoelectron spectroscopy (XPS). The native (thermal) oxide on turned implants was 17.4 nm (+/- 6.2) thick and amorphous. Its chemical composition was TiO2. The surface roughness had an average height deviation of 0.83 microm (Sa). The present results are needed to elucidate the influence of the oxide properties on the biological reaction. The results of animal studies using the presently characterized surface oxides on titanium implants will be published separately.

  11. Mechanical and chemical decontamination of surfaces

    International Nuclear Information System (INIS)

    Kienhoefer, M.

    1982-01-01

    Decontamination does not mean more than a special technique of cleaning surfaces by methods well known in the industry. The main difference consists in the facts that more than just the visible dirt is to be removed and that radioactive contamination cannot be seen. Especially, intensive mechanical and chemical carry-off methods are applied to attack the surfaces. In order to minimize damages caused to the surfaces, the decontamination method is to adapt to the material and the required degree of decontamination. The various methods, their advantages and disadvantages are described, and the best known chemical solutions are shown. (orig./RW)

  12. A simple chemical view of relaxations at stoichiometric (1 1 0) surfaces of rutile-structure type oxides: A first-principles study of stishovite, SiO 2

    Science.gov (United States)

    Muscenti, Thomas M.; Gibbs, G. V.; Cox, David F.

    2005-12-01

    First-principles electronic structure calculations have been used to examine the geometric and electronic structure of the bulk and (1 1 0) surface of stishovite, the rutile-structure polymorph of SiO 2. The primary changes in geometric and electronic structure associated with surface relaxation are similar to those predicted for stoichiometric (1 1 0) surfaces of other rutile-structure oxides: TiO 2, SnO 2, RuO 2. Occupied surface states can be attributed primarily to changes in the local coordination environment (hybridization) of surface oxygen anions, and the relaxations that lead to "rumpling" of the stoichiometric (1 1 0) surface can be viewed as a change in hybridization of 3-coordinated in-plane oxygen from a planar (sp 2) bulk local coordination environment to a lower-energy, non-planar, pyramidal (sp 3) surface geometry, following earlier descriptions by Godin and LaFemina for SnO 2(1 1 0). It is demonstrated that these descriptions follow naturally from a visual examination of the 3D valence charge density distributions and the electron localization function (ELF) which provide a view of the electronic structure in terms of electron bond pairs and lone pairs. Consideration of the surface relaxations in terms of molecular analogs suggests that the simple valence shell electron pair repulsion (VSEPR) model provides insight into the chemical driving force for surface relaxation and oxygen rehybridization.

  13. Structure validation in chemical crystallography

    Science.gov (United States)

    Spek, Anthony L.

    2009-01-01

    Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into an easy-to-use checkCIF/PLATON web-based IUCr service. The result of a crystal structure determination has to be supplied as a CIF-formatted computer-readable file. The checking software tests the data in the CIF for completeness, quality and consistency. In addition, the reported structure is checked for incomplete analysis, errors in the analysis and relevant issues to be verified. A validation report is generated in the form of a list of ALERTS on the issues to be corrected, checked or commented on. Structure validation has largely eliminated obvious problems with structure reports published in IUCr journals, such as refinement in a space group of too low symmetry. This paper reports on the current status of structure validation and possible future extensions. PMID:19171970

  14. Chemical Dynamics at Surfaces of Metal Nanomaterials

    Science.gov (United States)

    2014-07-23

    method to determine 3D molecular structures One of the major problems in experimentally studying heterogeneous catalysis is the lack of tools...the determinations of molecular structures and dynamics on the surfaces of metal nanomaterials – the critical component of heterogeneous catalysts...for the determinations of molecular structures on the surfaces of metal nanomaterials. Practical catalysts, e.g. oxide-supported metal clusters, are

  15. Chemical structure and dynamics. Annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  16. Superhydrophobic Copper Surfaces by Shot Peening and Chemical Treatment

    Science.gov (United States)

    Forooshani, H. Mojiri; Aliofkhazraei, M.; Rouhaghdam, A. Sabour

    In this paper, superhydrophobic surfaces are developed on polycrystalline copper using a combination of mechanical and chemical treatments by shot peening, dislocation etching and stearic acid treatment. The key point in this combined approach is the fabrication of a dislocation forest by shot peening. These sites were dissolved by etching, and hierarchical structures were fabricated. When these etched surfaces are treated by stearic acid, which has low surface energy, they become superhydrophobic with contact angle more than 150∘. Because of the superior properties and low costs involved with this method, it is expected to be widely used in the industry to fabricate superhydrophobic surfaces.

  17. Surface roughness from highlight structure

    NARCIS (Netherlands)

    Lu, Rong; Koenderink, Jan J.; Kappers, Astrid M L

    1999-01-01

    Highlights are due to specular reflection and cause the lustrous or mirrorlike appearance of many material surfaces. We investigated in detail the structure of highlight patterns that are due to material surface roughness. We interpret results in terms of a simple model of a random Gaussian surface.

  18. Bioinspired structured surfaces.

    Science.gov (United States)

    Bhushan, Bharat

    2012-01-24

    Nature has evolved objects with desired functionality using commonly found materials. Nature capitalizes on hierarchical structures to achieve functionality. The understanding of the functions provided by objects and processes found in nature can guide us to produce nanomaterials, nanodevices, and processes with desirable functionality. Various natural objects which provide functionality of commercial interest have been characterized to understand how a natural object provides functionality. We have modeled and fabricated structures in the lab using nature's route and developed optimum structures. Once it is understood how nature does it, optimum structures have been fabricated using smart materials and fabrication techniques. This feature article provides an overview of four topics: Lotus effect, rose petal effect, gecko feet, and shark skin.

  19. The Surface Chemical Properties of Novel High Surface Area Solids ...

    African Journals Online (AJOL)

    during zeolite synthesis.22 Because raw fly ash has large quanti- ties of a host of elements, many of these will act as nucleation sites, which results in many small crystals rather than a few large ones. Acid etching removed the needle-like structures on the particle surfaces, revealing a porous underlying structure. (Fig. 1c).

  20. Surface chemical reactions probed with scanning force microscopy

    NARCIS (Netherlands)

    Werts, M.P L; van der Vegte, E.W.; Hadziioannou, G

    1997-01-01

    In this letter we report the study of surface chemical reactions with scanning force microscopy (SFM) with chemical specificity. Using chemically modified SFM probes, we can determine the local surface reaction conversion during a chemical surface modification. The adhesion forces between a

  1. Elementary Chemical Reactions in Surface Photocatalysis.

    Science.gov (United States)

    Guo, Qing; Zhou, Chuanyao; Ma, Zhibo; Ren, Zefeng; Fan, Hongjun; Yang, Xueming

    2018-02-28

    Photocatalytic hydrogen evolution and organic degradation on oxide materials have been extensively investigated in the last two decades. Great efforts have been dedicated to the study of photocatalytic reaction mechanisms of a variety of molecules on TiO 2 surfaces by using surface science methods under ultra-high vacuum (UHV) conditions, providing fundamental understanding of surface chemical reactions in photocatalysis. In this review, we summarize the recent progress in the study of photocatalysis of several important species (water, methanol, and aldehydes) on different TiO 2 surfaces. The results of these studies have provided us deep insights into the elementary processes of surface photocatalysis and stimulated a new frontier of research in this area. Based on the results of these studies, a new dynamics-based photocatalysis model is also discussed. Expected final online publication date for the Annual Review of Physical Chemistry Volume 69 is April 20, 2018. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

  2. Nanocrystalline-Si-dot multi-layers fabrication by chemical vapor deposition with H-plasma surface treatment and evaluation of structure and quantum confinement effects

    Directory of Open Access Journals (Sweden)

    Daisuke Kosemura

    2014-01-01

    Full Text Available 100-nm-thick nanocrystalline silicon (nano-Si-dot multi-layers on a Si substrate were fabricated by the sequential repetition of H-plasma surface treatment, chemical vapor deposition, and surface oxidation, for over 120 times. The diameter of the nano-Si dots was 5–6 nm, as confirmed by both the transmission electron microscopy and X-ray diffraction analysis. The annealing process was important to improve the crystallinity of the nano-Si dot. We investigated quantum confinement effects by Raman spectroscopy and photoluminescence (PL measurements. Based on the experimental results, we simulated the Raman spectrum using a phenomenological model. Consequently, the strain induced in the nano-Si dots was estimated by comparing the experimental and simulated results. Taking the estimated strain value into consideration, the band gap modulation was measured, and the diameter of the nano-Si dots was calculated to be 5.6 nm by using PL. The relaxation of the q ∼ 0 selection rule model for the nano-Si dots is believed to be important to explain both the phenomena of peak broadening on the low-wavenumber side observed in Raman spectra and the blue shift observed in PL measurements.

  3. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  4. Resonant surface acoustic wave chemical detector

    Science.gov (United States)

    Brocato, Robert W.; Brocato, Terisse; Stotts, Larry G.

    2017-08-08

    Apparatus for chemical detection includes a pair of interdigitated transducers (IDTs) formed on a piezoelectric substrate. The apparatus includes a layer of adsorptive material deposited on a surface of the piezoelectric substrate between the IDTs, where each IDT is conformed, and is dimensioned in relation to an operating frequency and an acoustic velocity of the piezoelectric substrate, so as to function as a single-phase uni-directional transducer (SPUDT) at the operating frequency. Additionally, the apparatus includes the pair of IDTs is spaced apart along a propagation axis and mutually aligned relative to said propagation axis so as to define an acoustic cavity that is resonant to surface acoustic waves (SAWs) at the operating frequency, where a distance between each IDT of the pair of IDTs ranges from 100 wavelength of the operating frequency to 400 wavelength of the operating frequency.

  5. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1994-01-01

    Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).

  6. Wetting films on chemically patterned surfaces.

    Science.gov (United States)

    Karakashev, Stoyan I; Stöckelhuber, Klaus W; Tsekov, Roumen

    2011-11-15

    The behavior of thin wetting films on chemically patterned surfaces was investigated. The patterning was performed by means of imprinting of micro-grid on methylated glass surface with UV-light (λ=184.8 nm). Thus imprinted image of the grid contained hydrophilic cells and hydrophobic bars on the glass surface. For this aim three different patterns of grids were utilized with small, medium and large size of cells. The experiment showed that the drainage of the wetting aqueous films was not affected by the type of surface patterning. However, after film rupturing in the cases of small and medium cells of the patterned grid the liquid from the wetting film underwent fast self-organization in form of regularly ordered droplets covering completely the cells of the grid. The droplets reduced significantly their size upon time due to evaporation. In the cases of the largest cell grid, a wet spot on the place of the imprinted grid was formed after film rupturing. This wet spot disassembled slowly in time. In addition, formation of a periodical zigzag three-phase contact line (TPCL) was observed. This is a first study from the planned series of studies on this topic. Copyright © 2011 Elsevier Inc. All rights reserved.

  7. The investigation of structure, chemical composition, hydrogen isotope trapping and release processes in deposition layers on surfaces exposed to DIII-D divertor plasma

    International Nuclear Information System (INIS)

    Buzhinskij, O.I.; Opimach, I.V.; Barsuk, V.A.; Arkhipov, I.I.; Whyte, D.; Wampler, W.R.

    1998-05-01

    The exposure of ATG graphite sample to DIII-D divertor plasma was provided by the DiMES (Divertor Material Evaluation System) mechanism. The graphite sample arranged to receive the parallel heat flux on a small region of the surface was exposed to 600ms of outer strike point plasma. The sample was constructed to collect the eroded material directed downward into a trapping zone onto s Si disk collector. The average heat flux onto the graphite sample during the exposure was about 200W/cm 2 , and the parallel heat flux was about 10 KW/cm 2 . After the exposure the graphite sample and Si collector disk were analyzed using SEM, NRA, RBS, Auger spectroscopy. IR and Raman spectroscopy. The thermal desorption was studied also. The deposited coating on graphite sample is amorphous carbon layer. Just upstream of the high heat flux zone the redeposition layer has a globular structure. The deposition layer on Si disk is composed also from carbon but has a diamond-like structure. The areal density of C and D in the deposited layer on Si disk varied in poloidal and toroidal directions. The maximum D/C areal density ratio is about 0.23, maximum carbon density is about 3.8 x 10 18 cm -2 , maximum D area density is about 3 x 10 17 cm 2 . The thermal desorption spectrum had a peak at 1,250K

  8. Wetting morphologies on chemically nanopatterned surfaces

    Science.gov (United States)

    Checco, Antonio; Gang, Oleg; Ocko, Benjamin M.

    2007-03-01

    We study the wetting of simple, volatile liquids on model chemical nanopatterns created using Local Oxidation Nanolithography. This technique makes use of a biased, metallic AFM tip to locally oxidize the methyl-terminations of a self-assembled monolayer (octadecylthrichlorosilane) into carboxylic acid termination[1]. With this method we have realized parallel, 50 to 500 nm wide, wettable stripes (carboxylic) embedded into a non-wettable (methyl) surface. Several organic (polar, non-polar), volatile liquids have been condensed onto the wettable stripes and the resulting droplet morphologies have been studied in-situ by using an environmental AFM. We show that close to saturation and for droplet thickness less than 10 nm long-range forces are relevant to the nanoliquid shape. These results are well described by Density Functional Theory assuming dispersive molecular interactions. In addition, we explore the dynamics of condensation/evaporation of the liquid nanodrops.

  9. The structure of stepped surfaces

    International Nuclear Information System (INIS)

    Algra, A.J.

    1981-01-01

    The state-of-the-art of Low Energy Ion Scattering (LEIS) as far as multiple scattering effects are concerned, is discussed. The ion fractions of lithium, sodium and potassium scattered from a copper (100) surface have been measured as a function of several experimental parameters. The ratio of the intensities of the single and double scattering peaks observed in ion scattering spectroscopy has been determined and ion scattering spectroscopy applied in the multiple scattering mode is used to determine the structure of a stepped Cu(410) surface. The average relaxation of the (100) terraces of this surface appears to be very small. The adsorption of oxygen on this surface has been studied with LEIS and it is indicated that oxygen absorbs dissociatively. (C.F.)

  10. CHEMICAL AND STRUCTURAL CHARACTERIZATION OF ...

    African Journals Online (AJOL)

    a

    ... and carbon in the material after calcination at 800 °C indicates that calcium phosphate contained in rock is a carbonated fluoroapatite. Table 2. Chemical composition (in weight percentage) of raw and washed materials. Parameters. Raw material. Washed material. %CaO. 35.80. 55.6. %P2O5. 28.20. 38.30. % SiO2. 12.5.

  11. Surface chemical modification for exceptional wear life of MEMS materials

    Directory of Open Access Journals (Sweden)

    R. Arvind Singh

    2011-12-01

    Full Text Available Micro-Electro-Mechanical-Systems (MEMS are built at micro/nano-scales. At these scales, the interfacial forces are extremely strong. These forces adversely affect the smooth operation and cause wear resulting in the drastic reduction in wear life (useful operating lifetime of actuator-based devices. In this paper, we present a surface chemical modification method that reduces friction and significantly extends the wear life of the two most popular MEMS structural materials namely, silicon and SU-8 polymer. The method includes surface chemical treatment using ethanolamine-sodium phosphate buffer, followed by coating of perfluoropolyether (PFPE nanolubricant on (i silicon coated with SU-8 thin films (500 nm and (ii MEMS process treated SU-8 thick films (50 μm. After the surface chemical modification, it was observed that the steady-state coefficient of friction of the materials reduced by 4 to 5 times and simultaneously their wear durability increased by more than three orders of magnitude (> 1000 times. The significant reduction in the friction coefficients is due to the lubrication effect of PFPE nanolubricant, while the exceptional increase in their wear life is attributed to the bonding between the -OH functional group of ethanolamine treated SU-8 thin/thick films and the -OH functional group of PFPE. The surface chemical modification method acts as a common route to enhance the performance of both silicon and SU-8 polymer. It is time-effective (process time ≤ 11 min, cost-effective and can be readily integrated into MEMS fabrication/assembly processes. It can also work for any kind of structural material from which the miniaturized devices are/can be made.

  12. Structure of the moon's surface

    CERN Document Server

    Fielder, Gilbert

    1961-01-01

    Structure of the Moon's Surface aims to assemble and marshal relevant matter, and to produce a largely unprejudiced text which brings lunar studies up to date and stresses the importance of certain features of the Moon which have frequently been disregarded in the past, largely because of lack of knowledge about them. The book contains 14 chapters organized into two parts. Part I reviews and summarizes important physical problems. These include the liberations of the moon; height determinations of points of the moon's surface; the figure of the moon; and the moon's temperature and atmosphere.

  13. CHEMICAL STRUCTURE INDEXING OF TOXICITY DATA ON ...

    Science.gov (United States)

    Standardized chemical structure annotation of public toxicity databases and information resources is playing an increasingly important role in the 'flattening' and integration of diverse sets of biological activity data on the Internet. This review discusses public initiatives that are accelerating the pace of this transformation, with particular reference to toxicology-related chemical information. Chemical content annotators, structure locator services, large structure/data aggregator web sites, structure browsers, International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) codes, toxicity data models and public chemical/biological activity profiling initiatives are all playing a role in overcoming barriers to the integration of toxicity data, and are bringing researchers closer to the reality of a mineable chemical Semantic Web. An example of this integration of data is provided by the collaboration among researchers involved with the Distributed Structure-Searchable Toxicity (DSSTox) project, the Carcinogenic Potency Project, projects at the National Cancer Institute and the PubChem database. Standardizing chemical structure annotation of public toxicity databases

  14. From structure diagrams to visual chemical patterns.

    Science.gov (United States)

    Schomburg, Karen; Ehrlich, Hans-Christian; Stierand, Katrin; Rarey, Matthias

    2010-09-27

    The intuitive way of chemists to communicate molecules is via two-dimensional structure diagrams. The straightforward visual representations are mostly preferred to the often complicated systematic chemical names. For chemical patterns, however, no comparable visualization standards have evolved so far. Chemical patterns denoting descriptions of chemical features are needed whenever a set of molecules is filtered for certain properties. The currently available representations are constrained to linear molecular pattern languages which are hardly human readable and therefore keep chemists without computational background from systematically formulating patterns. Therefore, we introduce a new visualization concept for chemical patterns. The common standard concept of structure diagrams is extended to account for property descriptions and logic combinations of chemical features in patterns. As a first application of the new concept, we developed the SMARTSviewer, a tool that converts chemical patterns encoded in SMARTS strings to a visual representation. The graphic pattern depiction provides an overview of the specified chemical features, variations, and similarities without needing to decode the often cryptic linear expressions. Taking recent chemical publications from various fields, we demonstrate the wide application range of a graphical chemical pattern language.

  15. Surface treatments for biological, chemical and physical applications

    CERN Document Server

    Karaman, Mustafa

    2017-01-01

    A step-by-step guide to the topic with a mix of theory and practice in the fields of biology, chemistry and physics. Straightforward and well-structured, the first chapter introduces fundamental aspects of surface treatments, after which examples from nature are given. Subsequent chapters discuss various methods to surface modification, including chemical and physical approaches, followed by the characterization of the functionalized surfaces. Applications discussed include the lotus effect, diffusion barriers, enzyme immobilization and catalysis. Finally, the book concludes with a look at future technology advances. Throughout the text, tutorials and case studies are used for training purposes to grant a deeper understanding of the topic, resulting in an essential reference for students as well as for experienced engineers in R&D.

  16. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure......In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes...... is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  17. Facile fabrication of superhydrophobic surfaces with hierarchical structures.

    Science.gov (United States)

    Lee, Eunyoung; Lee, Kun-Hong

    2018-03-06

    Hierarchical structures were fabricated on the surfaces of SUS304 plates using a one-step process of direct microwave irradiation under a carbon dioxide atmosphere. The surface nanostructures were composed of chrome-doped hematite single crystals. Superhydrophobic surfaces with a water contact angle up to 169° were obtained by chemical modification of the hierarchical structures. The samples maintained superhydrophobicity under NaCl solution up to 2 weeks.

  18. Chemical structure and dynamics: Annual report 1996

    International Nuclear Information System (INIS)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS ampersand D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species

  19. Chemical structure and dynamics: Annual report 1996

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

  20. Annual Report 2000. Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Colson, Steven D.; McDowell, Robin S.

    2001-04-15

    This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS&D) program is meeting the need for a fundamental, molecular-level understanding by 1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; 2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and 3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems.

  1. Chemical structure and dynamics. Annual report 1995

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1996-05-01

    The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

  2. Adlayers of dimannoside thiols on gold: surface chemical analysis.

    Science.gov (United States)

    Dietrich, Paul M; Horlacher, Tim; Girard-Lauriault, Pierre-Luc; Gross, Thomas; Lippitz, Andreas; Min, Hyegeun; Wirth, Thomas; Castelli, Riccardo; Seeberger, Peter H; Unger, Wolfgang E S

    2011-04-19

    Carbohydrate films on gold based on dimannoside thiols (DMT) were prepared, and a complementary surface chemical analysis was performed in detail by X-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (ToF-SIMS), near-edge X-ray absorption fine structure (NEXAFS), FT-IR, and contact angle measurements in order to verify formation of ω-carbohydrate-functionalized alkylthiol films. XPS (C 1s, O 1s, and S 2p) reveals information on carbohydrate specific alkoxy (C-O) and acetal moieties (O-C-O) as well as thiolate species attached to gold. Angle-resolved synchrotron XPS was used for chemical speciation at ultimate surface sensitivity. Angle-resolved XPS analysis suggests the presence of an excess top layer composed of unbound sulfur components combined with alkyl moieties. Further support for DMT attachment on Au is given by ToF-SIMS and FT-IR analysis. Carbon and oxygen K-edge NEXAFS spectra were interpreted by applying the building block model supported by comparison to data of 1-undecanethiol, poly(vinyl alcohol), and polyoxymethylene. No linear dichroism effect was observed in the angle-resolved C K-edge NEXAFS. © 2011 American Chemical Society

  3. Microbial communities on glacier surfaces in Svalbard: the impact of physical and chemical properties on abundance and structure of cyanobacteria and algae

    Czech Academy of Sciences Publication Activity Database

    Stibal, Marek; Šabacká, Marie; Kaštovská, Klára

    2006-01-01

    Roč. 52, č. 4 (2006), s. 644-654 ISSN 0095-3628 R&D Projects: GA AV ČR KJB6005409 Institutional research plan: CEZ:AV0Z60050516 Keywords : Microbial community * Svalbard * glacier surface Subject RIV: EF - Botanics Impact factor: 2.332, year: 2006

  4. Mechanism of the immobilization of surfactants on polymeric surfaces by means of an argon plasma treatment: influence of the chemical structure of surfactant substrate

    NARCIS (Netherlands)

    Lens, J.P.; Lens, J.P.; Terlingen, J.G.A.; Terlingen, J.G.A.; Engbers, G.H.M.; Feijen, Jan

    1998-01-01

    In this article, a study on the mechanism of the immobilization of surfactants on polymeric surfaces by means of an argon plasma treatment is described. The unsaturated surfactant sodium 10-undecenoate [C11(:)] and the saturated surfactant sodium dodecanoate (C12) were immobilized on poly(ethylene)

  5. Research of chemical structure of atmospheric precipitation

    International Nuclear Information System (INIS)

    Korenyak, D.

    2001-01-01

    The structure of atmospheric precipitation changes in its passing through the air medium. Thus, the atmospheric precipitation is one of the ecological factors, acting regularly. The research of chemical structure of atmospheric precipitation is closely connected with the problems of turnover of elements, with sanitary - ecological conditions of regions, with the matters of agricultural equipment and of salt balance of the soils. In paper the author for the first time represents the data on chemical structure of precipitation in the town. The data of chemical analysis of 18 samples are given. Obtained results permitted, to a certain extent, to determine the mechanisms of formation of atmospheric precipitation in the region investigated and its genesis. (authors)

  6. Structural, Surface Morphology and Optical Properties of ZnS Films by Chemical Bath Deposition at Various Zn/S Molar Ratios

    OpenAIRE

    Yu, Fei-Peng; Ou, Sin-Liang; Yao, Pin-Chuan; Wu, Bing-Rui; Wuu, Dong-Sing

    2014-01-01

    In this study, ZnS thin films were prepared on glass substrates by chemical bath deposition at various Zn/S molar ratios from 1/50 to 1/150. The effects of Zn/S molar ratio in precursor on the characteristics of ZnS films were demonstrated by X-ray diffraction, scanning electron microscopy, optical transmittance, X-ray photoelectron spectroscopy, and Fourier transform infrared spectrometry. It was found that more voids were formed in the ZnS film prepared using the precursor with Zn/S molar r...

  7. Structural and morphological properties of electroceramics for chemical sensors

    International Nuclear Information System (INIS)

    Tor Vergata, Via della Ricerca Scientifica, Roma (Italy). Dipartimento di Scienze e Tecnologie Chimiche)" data-affiliation=" (Universita' di Roma Tor Vergata, Via della Ricerca Scientifica, Roma (Italy). Dipartimento di Scienze e Tecnologie Chimiche)" >Enrico Traversa

    1996-01-01

    Ceramic materials possess a unique structure consisting of grains, grain boundaries, surfaces and pores, which makes them suitable for chemical sensors. The control of the chemical composition and microstructure of electrochemicals is fundamental for controlling their properties. Ceramics with a given composition and microstructure can be produced by controlling the different steps of their processing. The chemical processing of ceramics offer many advantages in terms of control and reproducibility, with respect to the conventional ceramics processing. Results are reported about the chemical processing of perovskite-type oxides for gas sensors and about the novel humidity-sensitive electrical properties of sol-gel processed alkali-doped titania films. The structural and morphological characterization of these materials permits the understanding of the sensitive electrical properties of the ceramics (71 refs.)

  8. Compact Surface Plasmon Resonance Sensor for Underwater Chemical Sensing Robot

    Directory of Open Access Journals (Sweden)

    Yuichi Minagawa

    2017-01-01

    Full Text Available This paper reports on the development of compact surface plasmon resonance (SPR sensors for mobile robot olfaction. Underwater robots benefit from olfactory sensing capabilities in various tasks including the search for unexploded ordnance and undersea wreckage. Although the SPR-based chemical sensor is a promising sensing platform, the cumbersome optical setup has been limiting its use on mobile robots. The proposed sensor employs a periodic metal structure formed on a self-assembled layer of polystyrene particles of 200 nm in diameter. With the grating of this size, SPR can be excited even with a simple LED light source. The change in the absorbance is simply measured using a photodiode. Demonstration of the proposed SPR sensor is provided by mounting the sensors on an underwater crayfish robot that autonomously searches for a chemical source. The fabricated sensor shows linear response to ascorbic acid for a concentration range from 20 to 80 mM. Responses of the bare and thiol-coated gold nanostructure to different chemical substances are presented to show the change in the selectivity of the sensor by the coating. Discussions are made on the importance of sample collection for the sensor to attain sensitive chemical detection on a mobile robot.

  9. Surface characterization of arsenopyrite during chemical and biological oxidation.

    Science.gov (United States)

    Deng, Sha; Gu, Guohua; Xu, Baoke; Li, Lijuan; Wu, Bichao

    2018-01-16

    The surface properties of arsenopyrite during chemical and biological oxidation were investigated by synchrotron X-ray diffraction (S-XRD), X-ray absorption near-edge structure (XANES) and scanning electron microscope (SEM), accompanying with leaching behaviors elucidation. The moderate thermophile S. thermosulfidooxdians was used as the bioleaching microorganism. Leaching experiments showed that only 16.26% and 44.37% of total arsenic extractions were obtained for sterile acid and culture medium controls, whereas 79.20% of total arsenic was recovered at the end of bioleaching. SEM indicated that new products were layered on the surface of arsenopyrite after chemical and biological oxidation. As displayed in S-XRD patterns, scorodite and elemental sulfur were formed after acid leaching, while only elemental sulfur was detected in the residue leached by acid culture medium. During bioleaching, elemental sulfur was produced from day 4 and jarosite was produced from day 9. The results of iron and arsenic L-edge XANES were in good consistence with S-XRD. The accumulation of scorodite and jarosite on arsenopyrite surface should be the main reason for the hindered dissolution of arsenopyrite during acid leaching and bioleaching. These studies are pretty meaningful for better understanding the oxidation mechanism of arsenopyrite and evaluating arsenic risk to the environment. Copyright © 2018 Elsevier B.V. All rights reserved.

  10. The PubChem chemical structure sketcher

    Directory of Open Access Journals (Sweden)

    Ihlenfeldt Wolf D

    2009-12-01

    Full Text Available Abstract PubChem is an important public, Web-based information source for chemical and bioactivity information. In order to provide convenient structure search methods on compounds stored in this database, one mandatory component is a Web-based drawing tool for interactive sketching of chemical query structures. Web-enabled chemical structure sketchers are not new, being in existence for years; however, solutions available rely on complex technology like Java applets or platform-dependent plug-ins. Due to general policy and support incident rate considerations, Java-based or platform-specific sketchers cannot be deployed as a part of public NCBI Web services. Our solution: a chemical structure sketching tool based exclusively on CGI server processing, client-side JavaScript functions, and image sequence streaming. The PubChem structure editor does not require the presence of any specific runtime support libraries or browser configurations on the client. It is completely platform-independent and verified to work on all major Web browsers, including older ones without support for Web2.0 JavaScript objects.

  11. Surface structure of AU3Cu(001)

    DEFF Research Database (Denmark)

    Eckstein, G.A.; Maupai, S.; Dakkouri, A.S.

    1999-01-01

    The surface morphology, composition, and structure of Au3Cu(001) as determined by scanning tunneling microscopy and surface x-ray diffraction are presented. Atomic resolution STM images reveal distinctive geometric features. The analysis of the surface x-ray diffraction data provides clear evidence...... for the surface structure. [S0163-1829(99)04535-X]....

  12. Comparison of Chemical Nano Structure, Rheological and ...

    African Journals Online (AJOL)

    In this research, chemical nano structures, rheological and mechanical properties of long oil alkyd resin which was synthesized using different polybasic acid catalysts have been studied. These catalyst were phosphoric acid, 1,2,4-benzene tricarboxylic acid and succinic acid. The new compounds were compared with ...

  13. SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL ...

    African Journals Online (AJOL)

    Preferred Customer

    SOME QUANTUM CHEMICAL STUDY ON THE STRUCTURAL PROPERTIES OF. THREE UNSYMMETRICAL SCHIFF BASE LIGANDS. Iran Sheikhshoaie1*, VahidSaheb1 and Parisa Iranmanesh2. 1Department of Chemistry, Shahid Bahonar University of Kerman, Iran. 2Department of Chemistry, Payame Nour University ...

  14. Low-cost composites based on porous titania–apatite surfaces for the removal of patent blue V from water: Effect of chemical structure of dye

    Directory of Open Access Journals (Sweden)

    C. El Bekkali

    2016-11-01

    Full Text Available Hydroxyapatite/titania nanocomposites (TiHAp were synthesized from a mixture of a titanium alkoxide solution and dissolution products of a Moroccan natural phosphate. The simultaneous gelation and precipitation processes occurring at room temperature led to the formation of TiHAp nanocomposites. X-ray diffraction results indicated that hydroxyapatite and anatase (TiO2 were the major crystalline phases. The specific surface area of the nanocomposites increased with the TiO2 content. Resulting TiHAp powders were assessed for the removal of the patent blue V dye from water. Kinetic experiments suggested that a sequence of adsorption and photodegradation is responsible for discoloration of dye solutions. These results suggest that such hydroxyapatite/titania nanocomposites constitute attractive low-cost materials for the removal of dyes from industrial textile effluent.

  15. Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

    Science.gov (United States)

    Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

    2010-05-24

    We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

  16. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.; Levin, Eugene

    1993-01-01

    A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

  17. Study of the effect of surface treatment of kenaf fiber on chemical structure and water absorption of kenaf filled unsaturated polyester composite

    Science.gov (United States)

    Salem, I. A. S.; Rozyanty, A. R.; Betar, B. O.; Adam, T.; Mohammed, M.; Mohammed, A. M.

    2017-10-01

    In this research, unsaturated polyester/kenaf fiber (UP/KF) composites was prepared by using hand lay-up process. The effect of surface treatment of kenaf fiber on mechanical properties of kenaf filled unsaturated polyester composites were studied. Different concentrationsof stearic acid (SA) were applied, i.e. 0, 0.4, and 0.8 wt%. The Fourier transform infrared (FT-IR) spectra of kenaf fiber shows high intensity of the peak around 3300-3400 cm-1, which is attributed to the hydrogen bonded O-H stretching. However, the treated kenaf fiber with stearic acid shows the elimination of O-H group and this peak is vanished. This is due to the reaction of (-COOH) group of stearic with (-OH) group of kenaf fiber. The results of water absorption study revealed that increasing the loading of KF in the composite will result is increasing the tendency to absorb water. However, the absorption was significantly decreased after treatment with stearic acid as well as the time to reach to the equilibrium state.

  18. Chemical Structure and Dynamics annual report 1997

    International Nuclear Information System (INIS)

    Colson, S.D.; McDowell, R.S.

    1998-03-01

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE's environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous

  19. Chemical Structure and Dynamics annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1998-03-01

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE`s environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous.

  20. Electrochemical, surface analytical and quantum chemical studies ...

    Indian Academy of Sciences (India)

    The corrosion inhibition efficiencies of these molecules and the global chemical reactivity relate to some parameters, such as EHOMO, ELUMO, gap energy ( E), electronegativity (χ), global hardness (η) and the fraction of electrons transferred from the inhibitor molecule to the metallic atom ( N). In addition, the local reactivity ...

  1. Chemical sensors based on surface charge transfer

    Science.gov (United States)

    Mohtasebi, Amirmasoud; Kruse, Peter

    2018-02-01

    The focus of this review is an introduction to chemiresistive chemical sensors. The general concept of chemical sensors is briefly introduced, followed by different architectures of chemiresistive sensors and relevant materials. For several of the most common systems, the fabrication of the active materials used in such sensors and their properties are discussed. Furthermore, the sensing mechanism, advantages, and limitations of each group of chemiresistive sensors are briefly elaborated. Compared to electrochemical sensors, chemiresistive sensors have the key advantage of a simpler geometry, eliminating the need for a reference electrode. The performance of bulk chemiresistors can be improved upon by using freestanding ultra-thin films (nanomaterials) or field effect geometries. Both of those concepts have also been combined in a gateless geometry, where charge transport though a percolation network of nanomaterials is modulated via adsorbate doping.

  2. Silica gel surface as chemical reagent in radiation chemical transformations of adsorbed compounds

    International Nuclear Information System (INIS)

    Laskorin, B.N.; Strelko, V.V.; Strazhesko, D.N.; Denisov, V.I.

    1977-01-01

    Studied is the mechanism of the ionizing radiation effect on the heterogeneous systems, containing dispersed silica gels as one of the components. Radiation-chemical transformations of substances adsorbed by silica gels (radiolysis and radiation- chemical synthesis) are characterized by increased yields and by sufficient change of reaction selectivity in comparison with homogeneous medium. It is shown that in silica gel case, surface may also participate in radiolysis and in radiation-chemical synthesis as a chemical agent, generating hot hydrogen atoms and active surface SiO- and Si- radicals into the reaction zone under radiation. The data obtained are analyzed from the point of view of peculiarities of the building of i-O bonds and also of the chemical properties of the silica gel surface. It testifies that silica gel sorbents may be viewed as peculiar effective chemical agents in radiation- chemical reactions of adsorbed substances

  3. Annual Report 1998: Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  4. Trends in the chemical properties in early transition metal carbide surfaces: A density functional study

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.

    2005-01-01

    In this paper we present density functional theory (DFT) investigations of the physical, chemical and electronic structure properties of several close-packed surfaces of early transition metal carbides, including beta-Mo2C(0 0 0 1), and the (1 1 1) surfaces of TiC, VC, NbC, and TaC. The results...... are in excellent agreement with experimental values of lattice constants and bulk moduli. The adsorption of atomic hydrogen is used as a probe to compare the chemical properties of various carbide surfaces. Hydrogen adsorbs more strongly to the metal-terminated carbide surfaces than to the corresponding closest......-packed pure metal surfaces, due to the tensile strain induced in the carbide surfaces upon incorporation of carbon into the lattice. Hydrogen atoms were found to adsorb more weakly on carbide surfaces than on the corresponding closest-packed pure metal surfaces only when there were surface carbon atoms...

  5. Electrochemical, surface analytical and quantum chemical studies ...

    Indian Academy of Sciences (India)

    The present study describes the inhibition of aluminium in 1N HNO3 with different concentrations of 1,2,4-triazole precursors ATD, BATD and DBATD using gravimetric method, potentiodynamic polarization studies (Tafel), electrochemical impedance spectroscopy (EIS), adsorption studies, surface morphological studies and ...

  6. Polyfluorinated chemicals in European surface waters, ground- and drinking waters

    NARCIS (Netherlands)

    Eschauzier, C.; de Voogt, P.; Brauch, H.-J.; Lange, F.T.; Knepper, T.P.; Lange, F.T.

    2012-01-01

    Polyfluorinated chemicals (PFCs), especially short chain fluorinated alkyl sulfonates and carboxylates, are ubiquitously found in the environment. This chapter aims at giving an overview of PFC concentrations found in European surface, ground- and drinking waters and their behavior during

  7. Supersonic molecular beam experiments on surface chemical reactions.

    Science.gov (United States)

    Okada, Michio

    2014-10-01

    The interaction of a molecule and a surface is important in various fields, and in particular in complex systems like biomaterials and their related chemistry. However, the detailed understanding of the elementary steps in the surface chemistry, for example, stereodynamics, is still insufficient even for simple model systems. In this Personal Account, I review our recent studies of chemical reactions on single-crystalline Cu and Si surfaces induced by hyperthermal oxygen molecular beams and by oriented molecular beams, respectively. Studies of oxide formation on Cu induced by hyperthermal molecular beams demonstrate a significant role of the translational energy of the incident molecules. The use of hyperthermal molecular beams enables us to open up new chemical reaction paths specific for the hyperthermal energy region, and to develop new methods for the fabrication of thin films. On the other hand, oriented molecular beams also demonstrate the possibility of understanding surface chemical reactions in detail by varying the orientation of the incident molecules. The steric effects found on Si surfaces hint at new ways of material fabrication on Si surfaces. Controlling the initial conditions of incoming molecules is a powerful tool for finely monitoring the elementary step of the surface chemical reactions and creating new materials on surfaces. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Thermal and Physical Properties and Deposit Structure of Power Equipment Heating Surfaces

    Directory of Open Access Journals (Sweden)

    A. V. Nerezko

    2007-01-01

    Full Text Available The paper shows influence of heating surface material, design peculiarities, operational conditions of heat exchangers and water-chemical regime on chemical and structural composition of deposits, their heat conduction and porosity.

  9. Global Materials Structure Search with Chemically Motivated Coordinates.

    Science.gov (United States)

    Panosetti, Chiara; Krautgasser, Konstantin; Palagin, Dennis; Reuter, Karsten; Maurer, Reinhard J

    2015-12-09

    Identification of relevant reaction pathways in ever more complex composite materials and nanostructures poses a central challenge to computational materials discovery. Efficient global structure search, tailored to identify chemically relevant intermediates, could provide the necessary first-principles atomistic insight to enable a rational process design. In this work we modify a common feature of global geometry optimization schemes by employing automatically generated collective curvilinear coordinates. The similarity of these coordinates to molecular vibrations enhances the generation of chemically meaningful trial structures for covalently bound systems. In the application to hydrogenated Si clusters, we concomitantly observe a significantly increased efficiency in identifying low-energy structures and exploit it for an extensive sampling of potential products of silicon-cluster soft landing on Si(001) surfaces.

  10. Surface magnetic structures in amorphous ferromagnetic microwires

    International Nuclear Information System (INIS)

    Usov, N.A.; Serebryakova, O.N.; Gudoshnikov, S.A.; Tarasov, V.P.

    2017-01-01

    The spatial period of magnetization perturbations that occur near the surface of magnetic nanotube or nanowire under the influence of surface magnetic anisotropy is determined by means of numerical simulation as a function of the sample geometry and material parameters. The surface magnetization distribution obtained is then used to estimate the period of the surface magnetic texture in amorphous microwire of several micrometers in diameter by means of appropriate variational procedure. The period of the surface magnetic texture in amorphous microwire is found to be significantly smaller than the wire diameter. - Highlights: • Magnetic structure may arise near the magnetic nanotube surface under the influence of surface magnetic anisotropy. • The period of the surface magnetization pattern is calculated as a function of the sample geometry. • Similar magnetic structure may exist in amorphous microwire of several micrometers in diameter. • The period of the surface magnetic structure in amorphous wire is found to be significantly smaller than the wire diameter.

  11. Surface magnetic structures in amorphous ferromagnetic microwires

    Energy Technology Data Exchange (ETDEWEB)

    Usov, N.A., E-mail: usov@obninsk.ru [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Serebryakova, O.N.; Gudoshnikov, S.A. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation); Pushkov Institute of Terrestrial Magnetism, Ionosphere and Radio Wave Propagation, Russian Academy of Sciences, IZMIRAN, 108840 Troitsk, Moscow (Russian Federation); Tarasov, V.P. [National University of Science and Technology «MISIS», 119049 Moscow (Russian Federation)

    2017-05-01

    The spatial period of magnetization perturbations that occur near the surface of magnetic nanotube or nanowire under the influence of surface magnetic anisotropy is determined by means of numerical simulation as a function of the sample geometry and material parameters. The surface magnetization distribution obtained is then used to estimate the period of the surface magnetic texture in amorphous microwire of several micrometers in diameter by means of appropriate variational procedure. The period of the surface magnetic texture in amorphous microwire is found to be significantly smaller than the wire diameter. - Highlights: • Magnetic structure may arise near the magnetic nanotube surface under the influence of surface magnetic anisotropy. • The period of the surface magnetization pattern is calculated as a function of the sample geometry. • Similar magnetic structure may exist in amorphous microwire of several micrometers in diameter. • The period of the surface magnetic structure in amorphous wire is found to be significantly smaller than the wire diameter.

  12. 2011 Chemical Reactions at Surfaces Gordon Research Conference

    Energy Technology Data Exchange (ETDEWEB)

    Peter Stair

    2011-02-11

    The Gordon Research Conference on Chemical Reactions at Surfaces is dedicated to promoting and advancing the fundamental science of interfacial chemistry and physics by providing surface scientists with the foremost venue for presentation and discussion of research occurring at the frontiers of their fields.

  13. Chemical grafting of the superhydrophobic surface on copper with hierarchical microstructure and its formation mechanism

    Science.gov (United States)

    Cai, Junyan; Wang, Shuhui; Zhang, Junhong; Liu, Yang; Hang, Tao; Ling, Huiqin; Li, Ming

    2018-04-01

    In this paper, a superhydrophobic surface with hierarchical structure was fabricated by chemical deposition of Cu micro-cones array, followed by chemical grafting of poly(methyl methacrylate) (PMMA). Water contact measurements give contact angle of 131.0° on these surfaces after PMMA grafting of 2 min and 165.2° after 6 min. The superhydrophobicity results from two factors: (1) the hierarchical structure due to Cu micro-cones array and the second level structure caused by intergranular corrosion during grafting of PMMA (confirmed by the scanning electron microscopy) and (2) the chemical modification of a low surface energy PMMA layer (confirmed by Fourier transform infrared spectrometer and X-ray photoelectron spectroscopy). In the chemical grafting process, the spontaneous reduction of nitrobenzene diazonium (NBD) tetrafluoroborate not only causes the corrosion of the Cu surface that leads to a hierarchical structure, but also initiates the polymerization of methyl methacrylate (MMA) monomers and thus the low free energy surface. Such a robust approach to fabricate the hierarchical structured surface with superhydrophobicity is expected to have practical application in anti-corrosion industry.

  14. From glass structure to its chemical durability

    International Nuclear Information System (INIS)

    Angeli, F.

    2009-01-01

    The author gives an overview of his research activities. He more precisely reports studies related to glass structure based on nuclei observed by NMR and present in glasses of interest for nuclear activities. He discusses the influence of chemical composition on structure, and discusses information which can be extracted from network formers (Al, B) and modifiers (Na, Ca), and from oxygen present in the network linkages of oxide glasses. He discusses the different experimental and modelling approaches which enable structural and morphological information to be obtained at a mesoscopic scale. The last part deals with the investigation of the long term behaviour of confinement matrices (glassy matrix for medium-activity wastes, ceramic matrix)

  15. Structure and properties of GMA surfaced armour plates

    OpenAIRE

    A. Klimpel; K. Luksa; M. Burda

    2010-01-01

    Purpose: In the combat vehicles many materials can be used for the armour. Application of the monolithic armour plates in light combat vehicles is limited by the high armour weigh. Introduction of the layered armour plates is a way to limit the vehicle weight. In the paper test results of graded and nanostructural GMA surfaced armour plates are presented.Design/methodology/approach: Metallographic structure, chemical composition and hardness of surfaced layers were investigated in order to ex...

  16. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

    The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

  17. Chemical surface tuning electrocatalysis of redox-active nanoparticles

    DEFF Research Database (Denmark)

    Zhu, Nan; Ulstrup, Jens; Chi, Qijin

    This work focuses on electron transfer (ET) and electrocatalysis of inorganic hybrid Prussian blue nanoparticles (PBNPs, 6 nm) immobilized on different chemical surfaces. Through surface self-assembly chemistry, we have enabled to tune chemical properties of the electrode surface. Stable immobili......This work focuses on electron transfer (ET) and electrocatalysis of inorganic hybrid Prussian blue nanoparticles (PBNPs, 6 nm) immobilized on different chemical surfaces. Through surface self-assembly chemistry, we have enabled to tune chemical properties of the electrode surface. Stable...... PBNPs are characterized by atomic force microscopy (AFM). Reversible electron transfer (ET) was detected by cyclic voltammetry (CV) of the PBNPs on all the surfaces. ET kinetics can be controlled by adjusting the chain length of the SAMs. The rate constants are found to depend exponentially on the ET...... distance, with a decay factor (β) of ca. 0.9, 1.1, 1.3 per CH2, respectively. This feature suggests a tunneling mechanism adopted by the nanoparticles, resembling that for metalloproteins in a similar assembly. High-efficient electrocatalysis towards the reduction of H2O2 is observed, and possible...

  18. Moulding of Sub-micrometer Surface Structures

    DEFF Research Database (Denmark)

    Pranov, Henrik; Rasmussen, Henrik K.; Larsen, Niels Bent

    2006-01-01

    The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim.......The experiments strongly suggest that the possibility to injection mould sub-micrometer surface structures in polymers mainly relates to the forces originating from the adhesive energy between polymer and shim....

  19. Photoelectric effect in surface-barrier structures

    International Nuclear Information System (INIS)

    Kononenko, V.K.; Tupenevich, P.A.

    1985-08-01

    Deviations from the Fowler law were observed when investigating photoelectric emission in p-type ZnTe surface-barrier structures. The revealed peculiarities of the structure photosensitivity spectrum are explained by the electron transitions involving surface states at the metal-semiconductor interface. (author)

  20. Contact area measurements on structured surfaces

    DEFF Research Database (Denmark)

    Kücükyildiz, Ömer Can; Jensen, Sebastian Hoppe Nesgaard; De Chiffre, Leonardo

    In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means.......In connection with the use of brass specimens featuring structured surfaces in a tribology test, an algorithm was developed for automatic measurement of the contact area by optical means....

  1. Atomic Resolution Imaging and Quantification of Chemical Functionality of Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schwarz, Udo D. [Yale Univ., New Haven, CT (United States). Dept. of Mechanical Engineering and Materials Science; Altman, Eric I. [Yale Univ., New Haven, CT (United States). Dept. of Chemical and Environmental Engineering

    2014-12-10

    The work carried out from 2006-2014 under DoE support was targeted at developing new approaches to the atomic-scale characterization of surfaces that include species-selective imaging and an ability to quantify chemical surface interactions with site-specific accuracy. The newly established methods were subsequently applied to gain insight into the local chemical interactions that govern the catalytic properties of model catalysts of interest to DoE. The foundation of our work was the development of three-dimensional atomic force microscopy (3DAFM), a new measurement mode that allows the mapping of the complete surface force and energy fields with picometer resolution in space (x, y, and z) and piconewton/millielectron volts in force/energy. From this experimental platform, we further expanded by adding the simultaneous recording of tunneling current (3D-AFM/STM) using chemically well-defined tips. Through comparison with simulations, we were able to achieve precise quantification and assignment of local chemical interactions to exact positions within the lattice. During the course of the project, the novel techniques were applied to surface-oxidized copper, titanium dioxide, and silicon oxide. On these materials, defect-induced changes to the chemical surface reactivity and electronic charge density were characterized with site-specific accuracy.

  2. Cell behavior related to implant surfaces with different microstructure and chemical composition: an in vitro analysis.

    Science.gov (United States)

    Conserva, Enrico; Lanuti, Anna; Menini, Maria

    2010-01-01

    This paper reports on an in vitro comparison of osteoblast and mesenchymal stem cell (MSC) adhesion, proliferation, and differentiation related to two different surface treatments applied to the same implant design to determine whether the interaction between cells and implants is influenced by surface structure and chemical composition of the implants. Thirty-nine implants with a sandblasted (SB) surface and 39 implants with a grit-blasted and high-temperature acid-etched (GBAE) surface were used. The implant macrostructures and microstructures were analyzed by high- and low-voltage scanning electron microscopy (SEM) and by stereo-SEM. The surface chemical composition was investigated by energy dispersive analysis and x-ray photoemission spectroscopy. SaOS-2 osteoblasts and human MSCs were used for the evaluation of cell proliferation and alkaline phosphatase enzymatic activity in contact with the two surfaces. The GBAE surface showed fewer contaminants and a very high percentage of titanium (19.7%) compared to the SB surface (14.2%). The two surfaces showed similar mean roughness (Ra), but the depth (Rz) and density (RSm) of the porosity were significantly increased in the GBAE surface. The GBAE surface presented more osteoblast and MSC proliferation than the SB surface. No statistically significant differences in alkaline phosphatase activity were found between surfaces for either cellular line. The GBAE surface showed less surface contaminants and a higher percentage of titanium (19.7%) than the SB surface. The macro/micropore structured design and chemical composition of the GBAE surface allowed greater cell adhesion and proliferation and an earlier cell spreading but did not play an obvious role in in vitro cellular differentiation.

  3. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  4. Chemical compositions, methods of making the chemical compositions, and structures made from the chemical compositions

    Science.gov (United States)

    Yang, Lei; Cheng, Zhe; Liu, Ze; Liu, Meilin

    2015-01-13

    Embodiments of the present disclosure include chemical compositions, structures, anodes, cathodes, electrolytes for solid oxide fuel cells, solid oxide fuel cells, fuel cells, fuel cell membranes, separation membranes, catalytic membranes, sensors, coatings for electrolytes, electrodes, membranes, and catalysts, and the like, are disclosed.

  5. Chemical beam epitaxy — a child of surface science

    Science.gov (United States)

    Lüth, Hans

    1994-01-01

    Chemical Beam Epitaxy (CBE) or MOMBE is currently one of the major deposition techniques in semiconductor technology. The growth process is performed in a UHV chamber under low pressure conditions and the source material is supplied by molecular beams, such that only surface kinetics are determining the chemical reactions leading to growth of the epilayer. This paper intends to give a review on the development of this deposition technique. After considering the early period, where this epitaxy method started to develop, partially from ideas being born in surface science, some milestones in the further development and basic understanding are presented. The mutual interaction between CBE/MOMBE as a deposition technique and other fields of surface science is described as well as the impact on the deposition technology of other semiconductors (e.g. for Si-based material systems). Future prospects of CBE are finally discussed, particularly in comparison with the competing techniques MBE and MOCVD (metal-organic chemical vapor deposition).

  6. CHEMICAL REACTIONS ON ADSORBING SURFACE: KINETIC LEVEL OF DESCRIPTION

    Directory of Open Access Journals (Sweden)

    P.P.Kostrobii

    2003-01-01

    Full Text Available Based on the effective Hubbard model we suggest a statistical description of reaction-diffusion processes for bimolecular chemical reactions of gas particles adsorbed on the metallic surface. The system of transport equations for description of particles diffusion as well as reactions is obtained. We carry out the analysis of the contributions of all physical processes to the formation of diffusion coefficients and chemical reactions constants.

  7. Monolithic GaAs surface acoustic wave chemical microsensor array

    Energy Technology Data Exchange (ETDEWEB)

    HIETALA,VINCENT M.; CASALNUOVO,STEPHEN A.; HELLER,EDWIN J.; WENDT,JOEL R.; FRYE-MASON,GREGORY CHARLES; BACA,ALBERT G.

    2000-03-09

    A four-channel surface acoustic wave (SAW) chemical sensor array with associated RF electronics is monolithically integrated onto one GaAs IC. The sensor operates at 690 MHz from an on-chip SAW based oscillator and provides simple DC voltage outputs by using integrated phase detectors. This sensor array represents a significant advance in microsensor technology offering miniaturization, increased chemical selectivity, simplified system assembly, improved sensitivity, and inherent temperature compensation.

  8. Chemical method for producing smooth surfaces on silicon wafers

    Science.gov (United States)

    Yu, Conrad

    2003-01-01

    An improved method for producing optically smooth surfaces in silicon wafers during wet chemical etching involves a pre-treatment rinse of the wafers before etching and a post-etching rinse. The pre-treatment with an organic solvent provides a well-wetted surface that ensures uniform mass transfer during etching, which results in optically smooth surfaces. The post-etching treatment with an acetic acid solution stops the etching instantly, preventing any uneven etching that leads to surface roughness. This method can be used to etch silicon surfaces to a depth of 200 .mu.m or more, while the finished surfaces have a surface roughness of only 15-50 .ANG. (RMS).

  9. Surface characteristics, corrosion and bioactivity of chemically treated biomedical grade NiTi alloy.

    Science.gov (United States)

    Chembath, Manju; Balaraju, J N; Sujata, M

    2015-11-01

    The surface of NiTi alloy was chemically modified using acidified ferric chloride solution and the characteristics of the alloy surface were studied from the view point of application as a bioimplant. Chemically treated NiTi was also subjected to post treatments by annealing at 400°C and passivation in nitric acid. The surface of NiTi alloy after chemical treatment developed a nanogrid structure with a combination of one dimensional channel and two dimensional network-like patterns. From SEM studies, it was found that the undulations formed after chemical treatment remained unaffected after annealing, while after passivation process the undulated surface was filled with oxides of titanium. XPS analysis revealed that the surface of passivated sample was enriched with oxides of titanium, predominantly TiO2. The influence of post treatment on the corrosion resistance of chemically treated NiTi alloy was monitored using Potentiodynamic Polarization and Electrochemical Impedance Spectroscopy (EIS) in Phosphate Buffered Saline (PBS) solution. In the chemically treated condition, NiTi alloy exhibited poor corrosion resistance due to the instability of the surface. On the other hand, the breakdown potential (0.8V) obtained was highest for the passivated samples compared to other surface treated samples. During anodic polarization, chemically treated samples displayed dissolution phenomenon which was predominantly activation controlled. But after annealing and passivation processes, the behavior of anodic polarization was typical of a diffusion controlled process which confirmed the enhanced passivity of the post treated surfaces. The total resistance, including the porous and barrier layer, was in the range of mega ohms for passivated surfaces, which could be attributed to the decrease in surface nickel content and formation of compact titanium oxide. The passivated sample displayed good bioactivity in terms of hydroxyapatite growth, noticed after 14days immersion in

  10. Chemical weathering within high mountain depositional structures

    Science.gov (United States)

    Emberson, R.; Hovius, N.; Hsieh, M.; Galy, A.

    2013-12-01

    Material eroded from active mountain belts can spend extended periods in depositional structures within the mountain catchments before reaching its final destination. This can be in the form of colluvial fills, debris fans, or alluvial valley fills and terraces. The existence of these landforms is testament to the catastrophic nature of the events that lead to their formation. Sourced by landslides or debris flows, the material that forms them is in many cases either unweathered or incompletely weathered (e.g. Hsieh and Chyi 2010). Due to their porosity and permeability, these deposits likely serve as locations for extensive chemical weathering within bedrock landscapes. Recent studies considering the weathering flux from active mountain belts (e.g. Calmels et al. 2011) have distinguished between shallow and deep groundwater in terms of the contribution to the solute budget from a catchment; in this study we have attempted to more tightly constrain the sources of these groundwater components in the context of the previously mentioned depositional structures. We have collected water samples from a large number of sites within the Chen-you-lan catchment (370 km2) in central west Taiwan to elucidate the location of chemical weathering as well as how the sourcing of weathering products varies depending on the meteorological conditions. Central Taiwan has good attributes for this work considering both the extremely active tectonics and tropical climate, (including extensive cyclonic activity) which stimulate both extensive physical erosion (Dadson et al. 2003) and chemical weathering (Calmels et al. 2011). The Chen-you-lan catchment in particular contains some of the largest alluvial deposits inside the Taiwan mountain belt (Hsieh and Chyi 2010). Our preliminary results suggest that weathering within intramontane deposits may be a significant source of solutes, with the hyporheic systems within mountain rivers of particular import. This input of solutes occurs over

  11. Optimizing surface acoustic wave sensors for trace chemical detection

    Energy Technology Data Exchange (ETDEWEB)

    Frye, G.C.; Kottenstette, R.J.; Heller, E.J. [and others

    1997-06-01

    This paper describes several recent advances for fabricating coated surface acoustic wave (SAW) sensors for applications requiring trace chemical detection. Specifically, we have demonstrated that high surface area microporous oxides can provide 100-fold improvements in SAW sensor responses compared with more typical polymeric coatings. In addition, we fabricated GaAs SAW devices with frequencies up to 500 MHz to provide greater sensitivity and an ideal substrate for integration with high-frequency electronics.

  12. Prediction of Protein Structure Using Surface Accessibility Data.

    Science.gov (United States)

    Hartlmüller, Christoph; Göbl, Christoph; Madl, Tobias

    2016-09-19

    An approach to the de novo structure prediction of proteins is described that relies on surface accessibility data from NMR paramagnetic relaxation enhancements by a soluble paramagnetic compound (sPRE). This method exploits the distance-to-surface information encoded in the sPRE data in the chemical shift-based CS-Rosetta de novo structure prediction framework to generate reliable structural models. For several proteins, it is demonstrated that surface accessibility data is an excellent measure of the correct protein fold in the early stages of the computational folding algorithm and significantly improves accuracy and convergence of the standard Rosetta structure prediction approach. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  13. Superhydrophobic coatings for aluminium surfaces synthesized by chemical etching process

    Directory of Open Access Journals (Sweden)

    Priya Varshney

    2016-10-01

    Full Text Available In this paper, the superhydrophobic coatings on aluminium surfaces were prepared by two-step (chemical etching followed by coating and one-step (chemical etching and coating in a single step processes using potassium hydroxide and lauric acid. Besides, surface immersion time in solutions was varied in both processes. Wettability and surface morphologies of treated aluminium surfaces were characterized using contact angle measurement technique and scanning electron microscopy, respectively. Microstructures are formed on the treated aluminium surfaces which lead to increase in contact angle of the surface (>150°. Also on increasing immersion time, contact angle further increases due to increase in size and depth of microstructures. Additionally, these superhydrophobic coatings show excellent self-cleaning and corrosion-resistant behavior. Water jet impact, floatation on water surface, and low temperature condensation tests assert the excellent water-repellent nature of coatings. Further, coatings are to be found mechanically, thermally, and ultraviolet stable. Along with, these coatings are found to be excellent regeneration ability as verified experimentally. Although aforesaid both processes generate durable and regenerable superhydrophobic aluminium surfaces with excellent self-cleaning, corrosion-resistant, and water-repellent characteristics, but one-step process is proved more efficient and less time consuming than two-step process and promises to produce superhydrophobic coatings for industrial applications.

  14. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  15. Adsorption and desorption of P on (001) InP surface in metalorganic chemical vapor deposition by surface photoabsorption

    CERN Document Server

    Lee, T W; Moon, Y B; Yoon, E J; Kim, Y D

    1999-01-01

    We studied the surface structure of (001) InP in metalorganic chemical vapor deposition (MOCVD) ambient by surface photoabsorption (SPA). A P-dimer peak at 430 nm and an In-dimer peak at 600 nm were observed from the SPA subtraction spectra. A maximum SPA reflectivity change of 8 % between the P-stabilized and the In-stabilized surfaces was obtained at 470 nm. A first-order desorption kinetics was assumed to curve-fit the SPA signal and an activation energy of 3.36 eV was obtained.

  16. Trends in information theory-based chemical structure codification.

    Science.gov (United States)

    Barigye, Stephen J; Marrero-Ponce, Yovani; Pérez-Giménez, Facundo; Bonchev, Danail

    2014-08-01

    This report offers a chronological review of the most relevant applications of information theory in the codification of chemical structure information, through the so-called information indices. Basically, these are derived from the analysis of the statistical patterns of molecular structure representations, which include primitive global chemical formulae, chemical graphs, or matrix representations. Finally, new approaches that attempt to go "back to the roots" of information theory, in order to integrate other information-theoretic measures in chemical structure coding are discussed.

  17. Structures of multidomain proteins adsorbed on hydrophobic interaction chromatography surfaces.

    Science.gov (United States)

    Gospodarek, Adrian M; Sun, Weitong; O'Connell, John P; Fernandez, Erik J

    2014-12-05

    In hydrophobic interaction chromatography (HIC), interactions between buried hydrophobic residues and HIC surfaces can cause conformational changes that interfere with separations and cause yield losses. This paper extends our previous investigations of protein unfolding in HIC chromatography by identifying protein structures on HIC surfaces under denaturing conditions and relating them to solution behavior. The thermal unfolding of three model multidomain proteins on three HIC surfaces of differing hydrophobicities was investigated with hydrogen exchange mass spectrometry (HXMS). The data were analyzed to obtain unfolding rates and Gibbs free energies for unfolding of adsorbed proteins. The melting temperatures of the proteins were lowered, but by different amounts, on the different surfaces. In addition, the structures of the proteins on the chromatographic surfaces were similar to the partially unfolded structures produced in the absence of a surface by temperature as well as by chemical denaturants. Finally, it was found that patterns of residue exposure to solvent on different surfaces at different temperatures can be largely superimposed. These findings suggest that protein unfolding on various HIC surfaces might be quantitatively related to protein unfolding in solution and that details of surface unfolding behavior might be generalized. Copyright © 2014 Elsevier B.V. All rights reserved.

  18. Sub-µ structured Lotus Surfaces Manufacturing

    DEFF Research Database (Denmark)

    Worgull, Matthias; Heckele, Mathias; Mappes, Timo

    2008-01-01

    Sub-micro structured surfaces allow modifying the behavior of polymer films or components. Especially in micro fluidics a lotus-like characteristic is requested for many applications. Structure details with a high aspect ratio are necessary to decouple the bottom and the top of the functional layer....... Unlike to stochastic methods, patternin¬g with a LIGA-mold insert it is possible to structure surfaces very uniformly or even with controlled variations (e.g. with gradients). In this paper we present the process chain to realize polymer sub-micro structures with minimum lateral feature size of 400 nm...

  19. Designing visual appearance using a structured surface

    DEFF Research Database (Denmark)

    Johansen, Villads Egede; Thamdrup, Lasse Højlund; Smitrup, Christian

    2015-01-01

    followed by numerical and experimental verification. The approach comprises verifying all design and fabrication steps required to produce a desired appearance. We expect that the procedure in the future will yield structurally colored surfaces with appealing prescribed visual appearances....

  20. Local Chemical Reactivity of a Metal Alloy Surface

    DEFF Research Database (Denmark)

    Hammer, Bjørk; Scheffler, Matthias

    1995-01-01

    The chemical reactivity of a metal alloy surface is studied by density functional theory investigating the interaction of H2 with NiAl(110). The energy barrier for H2 dissociation is largely different over the Al and Ni sites without, however, reflecting the barriers over the single component metal...

  1. Multicomponent Droplet Evaporation on Chemical Micro-Patterned Surfaces

    Science.gov (United States)

    He, Minghao; Liao, Dong; Qiu, Huihe

    2017-01-01

    The evaporation and dynamics of a multicomponent droplet on a heated chemical patterned surface were presented. Comparing to the evaporation process of a multicomponent droplet on a homogenous surface, it is found that the chemical patterned surface can not only enhance evaporation by elongating the contact line, but also change the evaporation process from three regimes for the homogenous surface including constant contact line (CCL) regime, constant contact angle (CCA) regime and mix mode (MM) to two regimes, i.e. constant contact line (CCL) and moving contact line (MCL) regimes. The mechanism of contact line stepwise movement in MCL regimes in the microscopic range is investigated in detail. In addition, an improved local force model on the contact line was employed for analyzing the critical receding contact angles on homogenous and patterned surfaces. The analysis results agree well for both surfaces, and confirm that the transition from CCL to MCL regimes indicated droplet composition changes from multicomponent to monocomponent, providing an important metric to predict and control the dynamic behavior and composition of a multicomponent droplet using a patterned surface. PMID:28157229

  2. The structure of reconstructed chalcopyrite surfaces

    Science.gov (United States)

    Thinius, Sascha; Islam, Mazharul M.; Bredow, Thomas

    2018-03-01

    Chalcopyrite (CuFeS2) surfaces are of major interest for copper exploitation in aqueous solution, called leaching. Since leaching is a surface process knowledge of the surface structure, bonding pattern and oxidation states is important for improving the efficiency. At present such information is not available from experimental studies. Therefore a detailed computational study of chalcopyrite surfaces is performed. The structures of low-index stoichiometric chalcopyrite surfaces {hkl} h, k, l ∈ {0, 1, 2} have been studied with density functional theory (DFT) and global optimization strategies. We have applied ab initio molecular dynamics (MD) in combination with simulated annealing (SA) in order to explore possible reconstructions via a minima hopping (MH) algorithm. In almost all cases reconstruction involving substantial rearrangement has occurred accompanied by reduction of the surface energy. The analysis of the change in the coordination sphere and migration during reconstruction reveals that S-S dimers are formed on the surface. Further it was observed that metal atoms near the surface move toward the bulk forming metal alloys passivated by sulfur. The obtained surface energies of reconstructed surfaces are in the range of 0.53-0.95 J/m2.

  3. Influence of the carbon fiber surface microstructure on the surface chemistry generated by a thermo-chemical surface treatment

    International Nuclear Information System (INIS)

    Vautard, F.; Ozcan, S.; Paulauskas, F.; Spruiell, J.E.; Meyer, H.; Lance, M.J.

    2012-01-01

    Highlights: ► Continuous thermo-chemical surface treatment used to functionalize different types of carbon fibers. ► Surface density of functional groups directly correlated to the size of the surface microstructure. ► Preferential creation of hydroxyls and carboxylic acids confirmed regardless of the type of carbon fiber. ► Effective surface treatment regardless of the fiber surface microstructure. ► Potential alternative to electro-chemical surface treatment. - Abstract: Carbon fibers made of textile and aerospace grade polyacrylonitrile precursor fibers were surface treated by a continuous gas phase thermochemical treatment. The surface chemistry generated by the surface treatment was characterized by X-ray photoelectron spectroscopy. The surface and the average entire microstructure of the fibers were characterized by Raman spectroscopy and X-ray diffraction, respectively. Depending on the grade of the precursor, the final surface concentration of oxygen was comprised between 14% and 24%, whereas the typical commercial electrochemical surface treatments led to concentrations of around 8% with the same fibers. The final concentration of oxygen was directly correlated to the size of the crystallites which was a function of the grade of the polyacrylonitrile precursor and to the corresponding surface microstructure. The thermochemical surface treatment enabled a better control of the nature of the oxygen-containing functionalities as well. Whatever the grade of the precursor, desired hydroxyl groups and carboxylic acid functionalities were preferably generated, which is observed to be difficult with electrochemical surface treatments.

  4. Electronic parameters and top surface chemical stability of RbPb2Br5

    International Nuclear Information System (INIS)

    Atuchin, V.V.; Isaenko, L.I.; Kesler, V.G.; Pokrovsky, L.D.; Tarasova, A.Yu.

    2012-01-01

    Highlights: ► Bridgman growth of RbPb 2 Br 5 crystal. ► Electronic structure measurements with XPS. ► Optical crystalline surface fabrication. - Abstract: The RbPb 2 Br 5 crystal has been grown by Bridgman method. The electronic structure of RbPb 2 Br 5 has been measured with XPS for a powder sample. High chemical stability of RbPb 2 Br 5 surface is verified by weak intensity of O 1s core level recorded by XPS and structural RHEED measurements. Chemical bonding effects have been observed by the comparative analysis of element core levels and crystal structure of RbPb 2 Br 5 and several rubidium- and lead-containing bromides using binding energy difference parameters Δ Rb = (BE Rb 3d − BE Br 3d) and Δ Pb = (BE Pb 4f 7/2 − BE Br 3d).

  5. Impacts of thermal and chemical discharges to surface water

    International Nuclear Information System (INIS)

    Stober, Q.J.

    1974-01-01

    Various aspects of thermal and chemical discharges to surface water are outlined. The major impacts of nuclear power plants on aquatic resources are disruption during construction, intake of cooling water, discharge problems, and interactions with other water users. The following topics are included under the heading, assessment of aquatic ecology: identification of flora and fauna; abundance of aquatic organisms; species-environment relationships; and identification of pre-existing environmental stress. The following topics are included under the heading, environmental effects of plant operation: entrapment of fish by cooling water; passage of plankton through cooling system; discharge area and thermal plume; chemical effluents; and plant construction. (U.S.)

  6. Surface chemical composition analysis of heat-treated bamboo

    International Nuclear Information System (INIS)

    Meng, Fan-dan; Yu, Yang-lun; Zhang, Ya-mei; Yu, Wen-ji; Gao, Jian-min

    2016-01-01

    Highlights: • Investigate the detailed chemical components contents change of bamboo due to heating. • Chemical analysis of bamboo main components during heating. • Identify the connection between the oxygen to carbon atomic ratio changes and chemical degradation. - Abstract: In this study, the effect of heat treatment on the chemical composition of bamboo slivers was studied. The chemical properties of the samples were examined by chemical analysis. Results showed a decrease in the contents of holocellulose and α-cellulose, as well as an increase in the contents of lignin and extractives. Changes in the chemical structure of bamboo components were analyzed by Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). FTIR spectroscopy results indicated that hemicellulose contents decrease, whereas lignin contents increase after heat treatment. Ester formation linked to lignin decreased the hygroscopicity of the bamboo samples and consequently improved their dimensional stability and durability. XPS spectroscopy results showed that hemicelluloses and celluloses are relatively more sensitive to the heating process than lignin. As a consequence, hemicellulose and cellulose contents decreased, whereas lignin contents increased during heat treatment. The results obtained in this study provide useful information for the future utilization of heat-treated bamboo.

  7. [Study of the effect of surface-active agents on living cells, used as component parts in microemulsions, based on their chemical structures and critical micelle-formative concentration (CMC)].

    Science.gov (United States)

    Ujhelyi, Zoltán; Vecsernyés, Miklós; Bácskay, Ildikó

    2013-01-01

    The aim of this study was to examine the cellular effects of two nonionic amphiphilic tenside groups and their mixtures on human Caco-2 cell monolayers as dependent upon their chemical structures and physicochemical properties. The first group of polyethylene glycol esters is represented by Polysorbates and Labrasol alone and in blends, while the members of the second group:Capryol 90, Capryol PGMC, Lauroglycol 90 and Lauroglycol FCC were used as propylene glycol esters. They are increasingly used in SMEDDS as recent tensides or co-tensides to increase the solubility of hydrophobic drug. Critical micelle concentration was measured by determination of surface tension. CMC refers to the ability of solubilization of surfactants. Cytotoxicity tests were performed on Caco-2 cell monolayers by MTT and LDH methods. Caco-2 cell monolayers are convenient and reliable in vitro models of the gastrointestinal tract. Paracellular permeability was examined with Lucifer yellow assays. The integrity of cell monolayers was observed by TransEpithelial Electrical Resistance (TEER) measurements. Tight junction alterations effected by the surfactants were also characterized as evidence for paracellular pathway. Changes in sub cellular localization of the tight junction proteins: ZO-1, Claudin-land beta-cathenin, were examined by confocal laser scanning microscopy.The results of cytotoxicity assays were in agreement and showed significant differences among the cytotoxic properties of surfactants in a concentration-dependent manner. Polysorbates 20, 60, 80 are the most toxic compounds. In the case of Labrasol, the degree of esterification and lack of sorbit component decreased cytotoxicity. If the hydrophyl head was changed from polyethylene glycol to propylene glycol, the main determined factor of cytotoxicity was the monoester content and the length of carbon chain. In our CMC experiments, we found that only Labrasol showed expressed cytotoxicity above the CMC. It refers to good

  8. Understanding surface structure and chemistry of single crystal lanthanum aluminate

    KAUST Repository

    Pramana, Stevin S.

    2017-03-02

    The surface crystallography and chemistry of a LaAlO3 single crystal, a material mainly used as a substrate to deposit technologically important thin films (e.g. for superconducting and magnetic devices), was analysed using surface X-ray diffraction and low energy ion scattering spectroscopy. The surface was determined to be terminated by Al-O species, and was significantly different from the idealised bulk structure. Termination reversal was not observed at higher temperature (600 °C) and chamber pressure of 10−10 Torr, but rather an increased Al-O occupancy occurred, which was accompanied by a larger outwards relaxation of Al from the bulk positions. Changing the oxygen pressure to 10−6 Torr enriched the Al site occupancy fraction at the outermost surface from 0.245(10) to 0.325(9). In contrast the LaO, which is located at the next sub-surface atomic layer, showed no chemical enrichment and the structural relaxation was lower than for the top AlO2 layer. Knowledge of the surface structure will aid the understanding of how and which type of interface will be formed when LaAlO3 is used as a substrate as a function of temperature and pressure, and so lead to improved design of device structures.

  9. Surface emitting ring quantum cascade lasers for chemical sensing

    Science.gov (United States)

    Szedlak, Rolf; Hayden, Jakob; Martín-Mateos, Pedro; Holzbauer, Martin; Harrer, Andreas; Schwarz, Benedikt; Hinkov, Borislav; MacFarland, Donald; Zederbauer, Tobias; Detz, Hermann; Andrews, Aaron Maxwell; Schrenk, Werner; Acedo, Pablo; Lendl, Bernhard; Strasser, Gottfried

    2018-01-01

    We review recent advances in chemical sensing applications based on surface emitting ring quantum cascade lasers (QCLs). Such lasers can be implemented in monolithically integrated on-chip laser/detector devices forming compact gas sensors, which are based on direct absorption spectroscopy according to the Beer-Lambert law. Furthermore, we present experimental results on radio frequency modulation up to 150 MHz of surface emitting ring QCLs. This technique provides detailed insight into the modulation characteristics of such lasers. The gained knowledge facilitates the utilization of ring QCLs in combination with spectroscopic techniques, such as heterodyne phase-sensitive dispersion spectroscopy for gas detection and analysis.

  10. Electronic dissipation processes during chemical reactions on surfaces

    CERN Document Server

    Stella, Kevin

    2012-01-01

    Hauptbeschreibung Every day in our life is larded with a huge number of chemical reactions on surfaces. Some reactions occur immediately, for others an activation energy has to be supplied. Thus it happens that though a reaction should thermodynamically run off, it is kinetically hindered. Meaning the partners react only to the thermodynamically more stable product state within a mentionable time if the activation energy of the reaction is supplied. With the help of catalysts the activation energy of a reaction can be lowered. Such catalytic processes on surfaces are widely used in industry. A

  11. Chemical template directed iodine patterns on the octadecyltrichlorosilane surface.

    Science.gov (United States)

    Cai, Yuguang

    2008-01-01

    A carboxylic-terminated nanometer-scale chemical pattern on an octadecyltrichlorosilane (OTS) surface can guide the deposition and crystallization of iodine, forming an iodine pattern on the chemical pattern. The iodine in the pattern is gel-like when fabricated by the solution-deposit method. In contrast, a dendritic, snowflake-shaped polycrystalline iodine sheet is formed by the vapor-phase condensation method. The data demonstrate that iodine is a good tracing and visualizing agent for studying liquid behavior at the nano scale. The topography of the iodine stain reveals that the "coffee ring" effect can be suppressed by reducing the pattern size and increasing the evaporation rate. The chemical template-bound iodine pattern has an unusually low vapor pressure and it can withstand prolonged baking at elevated temperature, which differs significantly from bulk iodine crystals.

  12. Structural damage and chemical contaminants on reprocessed arthroscopic shaver blades.

    Science.gov (United States)

    Kobayashi, Masahiko; Nakagawa, Yasuaki; Okamoto, Yukihiro; Nakamura, Shinichiro; Nakamura, Takashi

    2009-02-01

    In response to socioeconomic pressure to cut budgets in medicine, single-use surgical instruments are often reprocessed despite potential biological hazard. To evaluate the quality and contaminants of reprocessed shaver blades. Reprocessed shaver blades have mechanical damage and chemical contamination. Controlled laboratory study. Seven blades and 3 abraders were reprocessed 1 time or 3 times and then were assessed. In the first part of the study, structural damage on the blades after 3 reprocessings was compared to that after 1 reprocessing using optical microscopy. In the second part, surface damage was observed using optical microscopy and scanning electron microscopy; elemental and chemical analyses of contaminants found by the microscopy were performed using scanning electron microscopy/energy dispersive x-ray spectroscopy, scanning Auger microscopy, and Fourier transform infrared spectroscopy. Optical microscopic examination revealed abrasion on the surface of the inner blade and cracks on the inner tube after 1 reprocessing. These changes were more evident after 3 reprocessings. Scanning electron microscopy/energy dispersive x-ray spectroscopy of the inner cutter of the blade reprocessed once showed contaminants containing calcium, carbon, oxygen, and silicon, and Fourier transform infrared spectroscopy demonstrated biological protein consisting mainly of collagen, some type of salts, and polycarbonate used in plastic molding. Scanning electron microscopy/energy dispersive x-ray spectroscopy of the inner cutter of the reprocessed abrader revealed contaminants containing carbon, calcium, phosphorous, and oxygen, and Fourier transform infrared spectroscopy showed H2O, hydroxyapatite, and hydroxyl proteins. Scanning Auger microscopy showed that the tin-nickel plating on the moving blade and abrader was missing in some locations. This is the first study to evaluate both mechanical damage and chemical contaminants containing collagen, hydroxyapatite, and salts

  13. Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space.

    Science.gov (United States)

    Miyao, Tomoyuki; Funatsu, Kimito

    2017-08-01

    When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Physical and chemical modifications of PET surface using a laser-plasma EUV source

    Science.gov (United States)

    Bartnik, A.; Fiedorowicz, H.; Jarocki, R.; Kostecki, J.; Szczurek, M.; Biliński, A.; Chernyayeva, O.; Sobczak, J. W.

    2010-06-01

    Extreme ultraviolet (EUV) radiation is the electromagnetic radiation ranging from vacuum ultraviolet to soft X-rays. A single EUV photon carries enough energy to ionize any atom or molecule. The penetration depth of the radiation in any material is very short, ranging from tens to hundreds nanometers. Intense EUV pulses can remove material from the surface or modify its morphology or/and chemical structure. In this work, the radiation from a laser-plasma EUV source based on a double-stream gas-puff target was used for surface modification of polyethylene terephthalate (PET). The PET samples were irradiated with the EUV pulses emitted from krypton plasma and focused with a gold-plated ellipsoidal collector. The spectrum of the focused radiation covered the wavelength range from 9 to 70 nm. The PET samples were irradiated for 1 s-2 min at a 10-Hz repetition rate. Surface morphology of polymer samples after irradiation was investigated using a scanning electron microscope. Changes in chemical surface structure of the irradiated samples were investigated using an X-ray photoelectron spectroscopy. Different kinds of surface microstructures were obtained depending on the EUV fluence in a single pulse and the total EUV fluence. XPS measurements also revealed a modification of the chemical structure.

  15. Surface modification of silicon-containing fluorocarbon films prepared by plasma-enhanced chemical vapor deposition

    Science.gov (United States)

    Jin, Yoonyoung; Desta, Yohannes; Goettert, Jost; Lee, G. S.; Ajmera, P. K.

    2005-07-01

    Surface modification of silicon-containing fluorocarbon (SiCF) films achieved by wet chemical treatments and through x-ray irradiation is examined. The SiCF films were prepared by plasma-enhanced chemical vapor deposition, using gas precursors of tetrafluoromethane and disilane. As-deposited SiCF film composition was analyzed by x-ray photoelectron spectroscopy. Surface modification of SiCF films utilizing n-lithiodiaminoethane wet chemical treatment is discussed. Sessile water-drop contact angle changed from 95°+/-2° before treatment to 32°+/-2° after treatment, indicating a change in the film surface characteristics from hydrophobic to hydrophilic. For x-ray irradiation on the SiCF film with a dose of 27.4 kJ/cm3, the contact angle of the sessile water drop changed from 95°+/-2° before radiation to 39°+/-3° after x-ray exposure. The effect of x-ray exposure on chemical bond structure of SiCF films is studied using Fourier transform infrared measurements. Electroless Cu deposition was performed to test the applicability of the surface modified films. The x-ray irradiation method offers a unique advantage in making possible surface modification in a localized area of high-aspect-ratio microstructures. Fabrication of a Ti-membrane x-ray mask is introduced here for selective surface modification using x-ray irradiation.

  16. Dictyostelium cells migrate similarly on surfaces of varying chemical composition.

    Science.gov (United States)

    McCann, Colin P; Rericha, Erin C; Wang, Chenlu; Losert, Wolfgang; Parent, Carole A

    2014-01-01

    During cell migration, cell-substrate binding is required for pseudopod anchoring to move the cell forward, yet the interactions with the substrate must be sufficiently weak to allow parts of the cell to de-adhere in a controlled manner during typical protrusion/retraction cycles. Mammalian cells actively control cell-substrate binding and respond to extracellular conditions with localized integrin-containing focal adhesions mediating mechanotransduction. We asked whether mechanotransduction also occurs during non-integrin mediated migration by examining the motion of the social amoeba Dictyostelium discoideum, which is thought to bind non-specifically to surfaces. We discovered that Dictyostelium cells are able to regulate forces generated by the actomyosin cortex to maintain optimal cell-surface contact area and adhesion on surfaces of various chemical composition and that individual cells migrate with similar speed and contact area on the different surfaces. In contrast, during collective migration, as observed in wound healing and metastasis, the balance between surface forces and protrusive forces is altered. We found that Dictyostelium collective migration dynamics are strongly affected when cells are plated on different surfaces. These results suggest that the presence of cell-cell contacts, which appear as Dictyostelium cells enter development, alter the mechanism cells use to migrate on surfaces of varying composition.

  17. Projective and superconformal structures on surfaces

    International Nuclear Information System (INIS)

    Harvey, W.J.

    1990-01-01

    Much attention has recently been given to the study of super Riemann surfaces. Detailed accounts of these objects and their infinitesimal deformation theory are referenced where they are fitted into the framework of complex supermanifolds, superconformal structures and graded sheaves. One difficulty, which seems even more of a barrier than in the case of classical deformations of Riemann surface structure, is the lack of a good global description of super-moduli spaces. In this note, we outline an approach which places the theory in the classical setting of projective structures on variable Riemann surfaces. We explain how to construct a distribution (family of vector subspaces) inside the holomorphic cotangent space to the moduli space M g of Riemann surfaces with genus g and furnished with a level-4 homology structure, such that the corresponding rank-(2g-2) complex vector bundle models the soul deformations of a family of super-Riemann surfaces. The keystone in this construction is the existence of holomorphic sections for the space of non-singular odd theta characteristics on C g the universal curve over M g . (author)

  18. Surface band structures on Nb(001)

    International Nuclear Information System (INIS)

    Fang, B.; Lo, W.; Chien, T.; Leung, T.C.; Lue, C.Y.; Chan, C.T.; Ho, K.M.

    1994-01-01

    We report the joint studies of experimental and theoretical surface band structures of Nb(001). Angle-resolved photoelectron spectroscopy was used to determine surface-state dispersions along three high-symmetry axes bar Γ bar M, bar Γ bar X, and bar M bar X in the surface Brillouin zone. Ten surface bands have been identified. The experimental data are compared to self-consistent pseudopotential calculations for the 11-layer Nb(001) slabs that are either bulk terminated or fully relaxed (with a 12% contraction for the first interlayer spacing). The band calculations for a 12% surface-contracted slab are in better agreement with the experimental results than those for a bulk-terminated slab, except for a surface resonance near the Fermi level, which is related to the spin-orbit interaction. The charge profiles for all surface states or resonances have been calculated. Surface contraction effects on the charge-density distribution and the energy position of surface states and resonances will also be discussed

  19. Chemical activity induces dynamical force with global structure in a reaction-diffusion-convection system.

    Science.gov (United States)

    Mahara, Hitoshi; Okada, Koichi; Nomura, Atsushi; Miike, Hidetoshi; Sakurai, Tatsunari

    2009-07-01

    We found a rotating global structure induced by the dynamical force of local chemical activity in a thin solution layer of excitable Belousov-Zhabotinsky reaction coupled with diffusion. The surface flow and deformation associated with chemical spiral waves (wavelength about 1 mm) represents a global unidirectional structure and a global tilt in the entire Petri dish (100 mm in diameter), respectively. For these observations, we scanned the condition of hierarchal pattern selection. From this result, the bromomalonic acid has an important role to induce the rotating global structure. An interaction between a reaction-diffusion process and a surface-tension-driven effect leads to such hierarchal pattern with different scales.

  20. Structure and optical properties of water covered Cu(110) surfaces

    International Nuclear Information System (INIS)

    Baghbanpourasl, A.

    2014-01-01

    In this thesis structural and optical properties of the water covered Cu(110) surface is studied using density functional theory within independent particle approximation. Several stable adsorption structures are studied such as water clusters (monomer, dimer, trimer, tetramer and pentamer), different hexagonal monolayers, partially dissociated water monolayers and three different types of chains among them a chain that consists of pentagon rings. For a copper surface in contact with water vapor, the energetically stable H 2 O/OH adsorbed structures are compared thermodynamically using adsorption free energy (change of free energy due to adsorption). Several phase diagrams with respect to temperature and pressure are calculated. It is found that among the large number of energetically stable structures (i.e. structures with positive adsorption energy ) only limited number of them are thermodynamically stable. These thermodynamically stable structures are the class of almost energetically degenerate hexagonal overlayers, one type of partially dissociated water structure that contains Bjerrum defect in the hydrogen bond network and pentagon chain. Since hydrogen atoms are light weight their vibrational effects can be considerable. Zero point vibration decreases the adsorption energy up to 0.1 eV and free energy of adsorbed molecules arising from vibrational degree of freedom can go up to -0.2 eV per adsorbed molecule at 500 Kelvin. However zero point energy and vibrational free energy of adsorbed molecules do not alter relative stability of the adsorbed structures. To account for the long range van der Waals interactions, a semi-empirical scheme is applied. Reflectance Anisotropy Spectroscopy (RAS) is a fast and non destructive optical method that can be used to prob the surface in different conditions such as vacuum and electro-chemical environment. Elasto-optic coeficients of bulk are calculated from first principles and the change of the RA spectrum of the bare Cu

  1. Unsupervised Classification of Mercury's Surface Spectral and Chemical Characteristics

    Science.gov (United States)

    D'Amore, M.; Helbert, J.; Ferrari, S.; Maturilli, A.; Nittler, L. R.; Domingue, D. L.; Vilas, F.; Weider, S. Z.; Starr, R. D.; Crapster-Pregont, E. J.; Ebel, D. S.; Solomon, S. C.

    2014-12-01

    The spectral reflectance of Mercury's surface has been mapped in the 400-1145 nm wavelength range by the Mercury Atmospheric and Surface Composition Spectrometer (MASCS) instrument during orbital observations by the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft. Under the hypothesis that surface compositional information can be efficiently derived from such spectral measurements with the use of statistical techniques, we have conducted unsupervised hierarchical clustering analyses to identify and characterize spectral units from MASCS observations. The results display a large-scale dichotomy, with two spectrally distinct units: polar and equatorial, possibly linked to differences in surface environment or composition. The spatial extent of the polar unit in the northern hemisphere correlates approximately with that of the northern volcanic plains. To explore possible relations between composition and spectral behavior, we have compared the spectral units with elemental abundance maps derived from MESSENGER's X-Ray Spectrometer (XRS). It is important to note that the mapping coverage for XRS differs from that of MASCS, particularly for the heavy elements. Nonetheless, by comparing the visible and near-infrared MASCS and XRS datasets and investigating the links between them, we seek further clues to the formation and evolution of Mercury's crust. Moreover, the methodology will permit automation of the production of new maps of the spectral and chemical signature of the surface.

  2. Surface and mineral structure of ferrihydrite

    NARCIS (Netherlands)

    Hiemstra, T.

    2013-01-01

    Ferrihydrite (Fh) is an yet enigmatic nano Fe(III)-oxide material, omnipresent in nature that can bind ions in large quantities, regulating bioavailability and ion mobility. Although extensively studied, to date no proper view exists on the surface structure and composition, while it is of vital

  3. Melamine structures on the Au(111) surface

    NARCIS (Netherlands)

    Silly, Fabien; Shaw, Adam Q.; Castell, Martin R.; Briggs, G. A. D.; Mura, Manuela; Martsinovich, Natalia; Kantorovich, Lev

    2008-01-01

    We report on a joint experimental and theoretical study of the ordered structures of melamine molecules formed on the Au(111)-(22 x root 3) surface. Scanning tunneling microscopy (STM) images taken under UHV conditions reveal two distinct monolayers one of which has never been reported before on

  4. Single crystal surface structure by bragg scattering

    DEFF Research Database (Denmark)

    Nielsen, Mogens

    1985-01-01

    X-ray diffraction is becoming an important tool in the measurements of surface structures. Single crystalline samples are used as in Low Energy Electron Diffraction (LEED)-studies. The X-ray technique is somewhat more involved due to the need of bright, collimated photon sources, in general...

  5. Robust biomimetic-structural superhydrophobic surface on aluminum alloy.

    Science.gov (United States)

    Li, Lingjie; Huang, Tao; Lei, Jinglei; He, Jianxin; Qu, Linfeng; Huang, Peiling; Zhou, Wei; Li, Nianbing; Pan, Fusheng

    2015-01-28

    The following facile approach has been developed to prepare a biomimetic-structural superhydrophobic surface with high stabilities and strong resistances on 2024 Al alloy that are robust to harsh environments. First, a simple hydrothermal treatment in a La(NO3)3 aqueous solution was used to fabricate ginkgo-leaf like nanostructures, resulting in a superhydrophilic surface on 2024 Al. Then a low-surface-energy compound, dodecafluoroheptyl-propyl-trimethoxylsilane (Actyflon-G502), was used to modify the superhydrophilic 2024 Al, changing the surface character from superhydrophilicity to superhydrophobicity. The water contact angle (WCA) of such a superhydrophobic surface reaches up to 160°, demonstrating excellent superhydrophobicity. Moreover, the as-prepared superhydrophobic surface shows high stabilities in air-storage, chemical and thermal environments, and has strong resistances to UV irradiation, corrosion, and abrasion. The WCAs of such a surface almost remain unchanged (160°) after storage in air for 80 days, exposure in 250 °C atmosphere for 24 h, and being exposed under UV irradiation for 24 h, are more than 144° whether in acidic or alkali medium, and are more than 150° after 48 h corrosion and after abrasion under 0.98 kPa for 1000 mm length. The remarkable durability of the as-prepared superhydrophobic surface can be attributed to its stable structure and composition, which are due to the existence of lanthanum (hydr)oxides in surface layer. The robustness of the as-prepared superhydrophobic surface to harsh environments will open their much wider applications. The fabricating approach for such robust superhydrophobic surface can be easily extended to other metals and alloys.

  6. ACToR Chemical Structure processing using Open Source ...

    Science.gov (United States)

    ACToR (Aggregated Computational Toxicology Resource) is a centralized database repository developed by the National Center for Computational Toxicology (NCCT) at the U.S. Environmental Protection Agency (EPA). Free and open source tools were used to compile toxicity data from over 1,950 public sources. ACToR contains chemical structure information and toxicological data for over 558,000 unique chemicals. The database primarily includes data from NCCT research programs, in vivo toxicity data from ToxRef, human exposure data from ExpoCast, high-throughput screening data from ToxCast and high quality chemical structure information from the EPA DSSTox program. The DSSTox database is a chemical structure inventory for the NCCT programs and currently has about 16,000 unique structures. Included are also data from PubChem, ChemSpider, USDA, FDA, NIH and several other public data sources. ACToR has been a resource to various international and national research groups. Most of our recent efforts on ACToR are focused on improving the structural identifiers and Physico-Chemical properties of the chemicals in the database. Organizing this huge collection of data and improving the chemical structure quality of the database has posed some major challenges. Workflows have been developed to process structures, calculate chemical properties and identify relationships between CAS numbers. The Structure processing workflow integrates web services (PubChem and NIH NCI Cactus) to d

  7. Probing surface tension additivity on chemically heterogeneous surfaces by a molecular approach.

    Science.gov (United States)

    Wang, Jihang; Bratko, Dusan; Luzar, Alenka

    2011-04-19

    Surface free energy of a chemically heterogeneous surface is often treated as an approximately additive quantity through the Cassie equation [Cassie ABD (1948) Discuss Faraday Soc 3:11-16]. However, deviations from additivity are common, and molecular interpretations are still lacking. We use molecular simulations to measure the microscopic analogue of contact angle, Θ(c), of aqueous nanodrops on heterogeneous synthetic and natural surfaces as a function of surface composition. The synthetic surfaces are layers of graphene functionalized with prototypical nonpolar and polar head group: methyl, amino, and nitrile. We demonstrate positive as well as negative deviations from the linear additivity. We show the deviations reflect the uneven exposure of mixture components to the solvent and the linear relation is recovered if fractions of solvent-accessible surface are used as the measure of composition. As the spatial variations in polarity become of larger amplitude, the linear relation can no longer be obtained. Protein surfaces represent such natural patterned surfaces, also characterized by larger patches and roughness. Our calculations reveal strong deviations from linear additivity on a prototypical surface comprising surface fragments of melittin dimer. The deviations reflect the disproportionately strong influence of isolated polar patches, preferential wetting, and changes in the position of the liquid interface above hydrophobic patches. Because solvent-induced contribution to the free energy of surface association grows as cos Θ(c), deviations of cos Θ(c) from the linear relation directly reflect nonadditive adhesive energies of biosurfaces.

  8. Surface structure of oriented PET films

    CERN Document Server

    Kirov, K

    2001-01-01

    crystallinity and the level of molecular orientation of the polymer are highest at the film surface and gradually decrease away from it. The same trend for an increase in structural order nearer the film surface was observed in a series of PET films drawn uniaxially in laboratory conditions. The observed strong dependence of stratification in the oriented films on drawing ratio, lead to the conclusion, that the structural gradients arise as a result of viscous flow. The molecular mechanism of stratification is discussed and leads to the idea of enhanced chain mobility at the PET film surface. The idea is in line with recent studies showing a depression of the glass transition temperature of free polymer surfaces. In addition, the results on structure formation in PET films during drawing, give support to the existing view that polymer crystallisation is assisted by a spinodal-decomposition nucleation process. Polymer films are widely used as substrates in nano-composite materials and therefore have to possess...

  9. Automated extraction of chemical structure information from digital raster images

    Science.gov (United States)

    Park, Jungkap; Rosania, Gus R; Shedden, Kerby A; Nguyen, Mandee; Lyu, Naesung; Saitou, Kazuhiro

    2009-01-01

    Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links to scientific research

  10. Automated extraction of chemical structure information from digital raster images

    Directory of Open Access Journals (Sweden)

    Shedden Kerby A

    2009-02-01

    Full Text Available Abstract Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links

  11. The Relationship Between the Surface Morphology and Chemical Composition of Gunshot Residue Particles.

    Science.gov (United States)

    Kara, Ilker; Lisesivdin, Sefer Bora; Kasap, Mehmet; Er, Elif; Uzek, Ugur

    2015-07-01

    In this study, chemical composition and morphology of gunshot residue (GSR) of 9 × 19 mm Parabellum-type MKE (Turkey)-brand ammunition were analyzed by scanning electron microscope and energy dispersive X-ray spectrometer. GSR samples were collected by "swab" technique from the shooter's right hand immediately after shooting. According to general principles of thermodynamics, it is likely that the structures will have a more regular (homogeneous) spherical form to minimize their surface area due to very high temperatures and pressures that occur during explosion. Studied samples were collected under the same conditions with the same original ammunition, from the same firearm and a single shooter. This is because many other variables may affect size, structure, and composition in addition to the concentrations of elements of the structure. Results indicated that the chemical compositions are effective in the formation of GSR morphological structures. © 2015 American Academy of Forensic Sciences.

  12. Chemical effects in the mine structure

    International Nuclear Information System (INIS)

    1992-02-01

    The main objective of the workshop was to bring together, and get talking to each other, long-term safety modellers, geochemical modellers and experimenters working in the field of chemical effects, and to give an insight into their respective activity areas and problem constellations. Lectures on the following subjects were given: modelling of chemical effects in long-term safety analysis; influence of brines; corrosion experiments; sorption experiments; actinide chemistry experiments; geochemical modelling; requirements of safety analyses and geochemical modelling. The workshop concluded with a detailed discussion of the subjects raised and of interdisciplinary aspects. (orig./DG) [de

  13. The morphology of coconut fiber surface under chemical treatment

    OpenAIRE

    Arsyad, Muhammad; Wardana, I Nyoman Gede; Pratikto,; Irawan, Yudy Surya

    2015-01-01

    The objective of this study was to determine the effect of chemical treatment on the coconut fiber surface morphology. This study is divided into three stages, preparation of materials, treatment and testing of coconut fiber. The first treatment is coconut fiber soaked in a solution of NaOH for 3 hours with concentration, respectively 5%, 10%, 15%, and 20%. The second treatment is coconut fiber soaked in KMnO4 solution with a concentration of 0.25%, 0.5%, 0.75%, and 1% for 3 hours. The third ...

  14. Structurally tuned iridescent surfaces inspired by nature

    International Nuclear Information System (INIS)

    Deparis, Olivier; Rassart, Marie; Vandenbem, Cedric; Welch, Victoria; Vigneron, Jean Pol; Lucas, Stephane

    2008-01-01

    Iridescent surfaces exhibit vivid colours which change with the angle of incidence or viewing due to optical wave interference in the multilayer structure present at the wavelength scale underneath the surface. In nature, one can find examples of iridescent Coleoptera for which the hue changes either greatly or slightly with the angle. Because these species typically make these structures from a single biological material (usually chitin) and air or water as the low refractive index component, they have evolved by adjusting the layer thicknesses in order to display quite different iridescent aspects. Taking inspiration from this proven strategy, we have designed and fabricated periodic TiO 2 /SiO 2 multilayer films in order to demonstrate the concept of structurally tuned iridescent surfaces. Titanium or silicon oxide layers were deposited on a glass substrate using dc reactive or RF magnetron sputtering techniques, respectively. Two structures were designed for which the period and the TiO 2 /SiO 2 layer thickness ratio were varied in such a way that the films displayed radically different iridescent aspects: a reddish-to-greenish changing hue and a stable bluish hue. The fabricated samples were characterized through specular reflectance/transmittance measurements. Modelling of transmittance spectra using standard multilayer film theory confirmed the high quality of the twelve-period Bragg reflectors. The chromaticity coordinates, which were calculated from measured reflectance spectra taken at different angles, were in accordance with theoretical predictions

  15. Comprehensive investigation of the corrosion and surface chemical effects of the decontamination technologies

    International Nuclear Information System (INIS)

    Szabo-Nagy, Andrea; Varga, Kalman; Deak-Horvath, Emese; Nemeth, Zoltan; Horvath, David; Schunk, Janos; Patek, Gabor

    2012-09-01

    Decontamination technologies are mainly developed to reduce the collective dose of the maintenance personnel at NPPs. The highest efficiency (i.e., the highest DF values) available without detrimental modification of the treated surface of structural material is the most important goal in the course of the application of a decontamination technology. A so-called 'soft' chemical decontamination technology has been developed - supported by the Paks Nuclear Power Plant - at the Institute of Radiochemistry and Radioecology of the University of Pannonia. The novel base technology can be effectively applied for the decontamination of the heat exchanger tubes of steam generators. In addition, by optimizing the main technological parameters (temperature, concentration of the liquid chemicals, flow rates, contact time, etc.) it can be utilized for specific applications such as decontamination of some dismountable devices and separable equipment or the total decontamination prior to plant dismantling (decommissioning) in the future. The aim of this work is to compare the efficiency, corrosion and surface chemical effects of some improved versions of the novel base-technology elaborated for decontamination of austenitic stainless steel surfaces. The experiments have been performed at laboratory conditions in decontamination model systems. The applied methods: γ-spectrometry, ICP-OES, voltammetry and SEM-EDX. The experimental results revealed that the efficiency of the base-technology mainly depends on the surface features of the stainless steel samples such as the chemical composition and thickness of the oxide layer, the nature (quantity, morphology and chemical composition) of the crystalline deposits. It has been documented that the improved version of the base-technology are suitable for the decontamination of both steel surfaces covered by chemically resistant large Cr-content crystals and that having compact oxide-layers (up to a thickness of 10

  16. Surface with two paint strips for detection and warning of chemical warfare and radiological agents

    Science.gov (United States)

    Farmer, Joseph C.

    2013-04-02

    A system for warning of corrosion, chemical, or radiological substances. The system comprises painting a surface with a paint or coating that includes an indicator material and monitoring the surface for indications of the corrosion, chemical, or radiological substances.

  17. Chemical surface reactions by click chemistry: coumarin dye modification of 11-bromoundecyltrichlorosilane monolayers

    International Nuclear Information System (INIS)

    Haensch, Claudia; Hoeppener, Stephanie; Schubert, Ulrich S

    2008-01-01

    The functionalization of surfaces and the ability to tailor their properties with desired physico-chemical functions is an important field of research with a broad spectrum of applications. These applications range from the modification of wetting properties, over the alteration of optical properties, to the fabrication of molecular electronic devices. In each of these fields, it is of specific importance to be able to control the quality of the layers with high precision. The present study demonstrates an approach that utilizes the 1,3-dipolar cycloaddition of terminal acetylenes to prepare triazole-terminated monolayers on different substrates. The characterization of the precursor monolayers, the optimization of the chemical surface reactions as well as the clicking of a fluorescent dye molecule on such azide-terminated monolayers was carried out. A coumarin 343 derivative was utilized to discuss the aspects of the functionalization approach. Based on this approach, a number of potential surface reactions, facilitated via the acetylene-substituted functional molecules, for a broad range of applications is at hand, thus leading to numerous possibilities where surface modifications are concerned. These modifications can be applied on non-structured surfaces of silicon or glass or can be used on structured surfaces. Various possibilities are discussed

  18. Contact angles of nanodrops on chemically rough surfaces.

    Science.gov (United States)

    Berim, Gersh O; Ruckenstein, Eli

    2009-08-18

    The experimental observations of Gao and McCarthy [Gao, L.; McCarthy, T. Langmuir, 2007, 23, 3762] that only the interfacial area near the leading edges of the drop on physically smooth but chemically rough solid surfaces affects the contact angle and that most of the contact area has no effect is checked for nanodrops on the basis of a density functional theory. The contact angle was calculated for three cases: (i) the leading edges of the drops are located on much higher or (ii) much lower hydrophobic surfaces than the remaining surface beneath the drop; (iii) the surface is composed of a periodic array of two kinds of stripelike solid plates. In the first two cases, if the distance between the leading edges and the region which has higher or lower hydrophobicity is sufficiently large, there is agreement with the experiments mentioned. However, when those distances are sufficiently small, the internal part affects the value of the angle. In the third case, we found that the internal part always affects the wetting angle. All these peculiarities, as well as the contact angle hysteresis, can be explained by accounting for the local conditions in the vicinity of the leading edges of the drop.

  19. Interfacial characterization and analytical applications of chemically-modified surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianhong [Iowa State Univ., Ames, IA (United States)

    1998-02-23

    The goal of this work is to explore several new strategies and approaches to the surface modification and the microscopic characterization of interfaces in the areas mainly targeting sensor technologies that are of interest to environmental control or monitoring, and scanning probe microscopies techniques that can monitor interfacial chemical reactions in real time. Centered on the main theme, four specific topics are presented as four chapters in this dissertation following the general introduction. Chapter 1 describes the development of two immobilization schemes for covalently immobilizing fluoresceinamine at cellulose acetate and its application as a pH sensing film. Chapter 2 investigates the applicability of SFM to following the base-hydrolysis of a dithio-bis(succinimidylundecanoate) monolayer at gold in situ. Chapter 3 studies the mechanism for the accelerated rate of hydrolysis of the dithio-bis(succinimidylundecanoate) monolayer at Au(111) surface. Chapter 4 focuses on the development of an electrochemical approach to the elimination of chloride interference in Chemical Oxygen Demand (COD) analysis of waste water. The procedures, results and conclusions are described in each chapter. This report contains the introduction, references, and general conclusions. Chapters have been processed separately for inclusion on the data base. 95 refs.

  20. A novel surface cleaning method for chemical removal of fouling lead layer from chromium surfaces

    Science.gov (United States)

    Gholivand, Kh.; Khosravi, M.; Hosseini, S. G.; Fathollahi, M.

    2010-10-01

    Most products especially metallic surfaces require cleaning treatment to remove surface contaminations that remain after processing or usage. Lead fouling is a general problem which arises from lead fouling on the chromium surfaces of bores and other interior parts of systems which have interaction with metallic lead in high temperatures and pressures. In this study, a novel chemical solution was introduced as a cleaner reagent for removing metallic lead pollution, as a fouling metal, from chromium surfaces. The cleaner aqueous solution contains hydrogen peroxide (H 2O 2) as oxidizing agent of lead layer on the chromium surface and acetic acid (CH 3COOH) as chelating agent of lead ions. The effect of some experimental parameters such as acetic acid concentration, hydrogen peroxide concentration and temperature of the cleaner solution during the operation on the efficiency of lead cleaning procedure was investigated. The results of scanning electron microscopy (SEM) showed that using this procedure, the lead pollution layer could be completely removed from real chromium surfaces without corrosion of the original surface. Finally, the optimum conditions for the complete and fast removing of lead pollution layer from chromium surfaces were proposed. The experimental results showed that at the optimum condition (acetic acid concentration 28% (V/V), hydrogen peroxide 8% (V/V) and temperature 35 °C), only 15-min time is needed for complete removal of 3 g fouling lead from a chromium surface.

  1. Characterization of sea surface chemical contamination after shipping accidents.

    Science.gov (United States)

    Guitart, Carlos; Frickers, Patricia; Horrillo-Caraballo, Jose; Law, Robin J; Readman, James W

    2008-04-01

    A contamination survey was conducted after the beaching of the stricken cargo ship MSC Napoli in Lyme Bay on the south coast of Devon (UK). A grid of 22 coastal and offshore stations was sampled to investigate the extent of spilled oil and to screen for chemical contamination, as well as to evaluate the behavior of the oil at the air-sea interface. Samples were collected from the sea surface microlayer (SML) and from subsurface waters (SSW) at each station. The fuel oil spilled (IFO 380) was also analyzed. The determination of oil-related hydrocarbons (aliphatic hydrocarbons, polycyclic aromatic hydrocarbons (PAHs), terpanes, and steranes) and the screening for other harmful chemicals on the inventory of the MSC Napoli in the seawater samples, was performed by PTV-GC/ MS using large volume injection (LVI) techniques. Screening did not reveal the presence of any harmful chemicals other than petroleum-related compounds. Results afforded investigation of oil sources and spatial distributions of total PAH concentrations and enrichments in the sea surface microlayer (SML). Rather than a single source, oil fingerprinting analyses of the samples revealed a mixture of three types of oil: heavy fuel oil, lubricating oil, and a lighter oil (probably diesel oil). Enrichment factors (EF) in the SML (EF = C(SML)/C(SSW)) were calculated and, in the vicinity of the ship, approached 2000, declining with distance away from the wreck. These factors represent approximately a 1000-fold enrichment over typical coastal total PAH enrichments in the SML and reflected a clear petrogenic origin of the contamination (as demonstrated, for example, by a Fl/Pgamma ratio water column diffusion) of the oil-related hydrocarbons in the sea surface were investigated. Essentially, near the wreck, the SML was highly enriched in oil forming a visible sheen, both disrupting the normal air-seawater exchange processes and generating a downward diffusion flux of contaminants from the SML to the SSW. This

  2. Influence of the crystallographic structure of the electrode surface on the structure of the electrical double layer and adsorption of organic molecules

    International Nuclear Information System (INIS)

    Kochorovski, Z.; Zagorska, I.; Pruzhkovska-Drakhal, R.; Trasatti, S.

    1995-01-01

    The results of systematic investigation of influence of crystal structure of Bi-, Sb- and Cd-electrode surfaces on regularities of double electric layer structure in aqueous and nonaqueous solutions of surface-nonactive electrolyte are given. Influence of electrode surface characteristics on adsorptive behaviour of different organic molecules has been studied. General regularities of of chemical nature influence and surface crystallographic structure on the double layer structure and on organic compounds adsorption have been established. 57 refs., 7 figs., 4 tabs

  3. Effects of some chemical surface modifications on resin zirconia adhesion.

    Science.gov (United States)

    Liu, Dan; Tsoi, James Kit-Hon; Matinlinna, Jukka Pekka; Wong, Hai Ming

    2015-06-01

    To evaluate the effects of various chemical surface modifications on adhesion between zirconia and resin adhesive. Pre-sintered zirconia discs were sectioned from commercial cylindrical blocks and polished with abrasive papers under running tap water. All the discs were randomly divided into five study groups according to the methods of surface treatment, including: the control group (fully sintered, without any modification), group S (fully sintered and sandblasted with silica coated alumina particles), group HN (fully sintered and etched with a blend of mineral acid solution at 100 °C for 25 min), group HF (fully sintered and etched with 48% hydrofluoric acid solution at 100 °C for 25 min), and group Si (coated with silica particles and then fully sintered). The mean value of surface roughness was evaluated before further treatment. Resin stubs (3.6mm in diameter and 3mm in height) were adhered and light cured on each zirconia disc after the application of a silane coupling agent. In each group, all the samples were further divided into three subgroups with each n=12, one for the measurement of initial adhesion strength (shear bond) value and the other two were tested after thermal cycling for 10,000 and 20,000 cycles, respectively. The results were analyzed with two-way ANOVA and Turkey HSD (pzirconia surface crystallinity. The morphological appearance of zirconia surface after surface treatment was observed with SEM. The control group showed the lowest initial shear bond strength (SBS) value (16.8 ± 2.4 MPa) and did not survive the aging treatments. All the investigated surface treatments improved resin zirconia bond strength significantly, the group S displaying the highest initial value of 25.1 ± 2.7 MPa. However, the highest resistance to the aging effects of thermal cycling was found in group Si. It was further shown in the XRD examination that only the grit-blasting caused the crystalline transformation from tetragonal phase to monoclinic phase (T

  4. Nanoscale surface topographies for structural colors

    DEFF Research Database (Denmark)

    Clausen, Jeppe Sandvik

    The thesis describes and demonstrates the possibilities for utilization of structural colors in mass fabricated plastic products as replacement for or in combination with pigments and inks. The motivation is the possible advantages related to re-cycling and re-use of plastic by limiting the number......-polymer interface is suppressed. This improves the ability to see through a clear plastic in the presence of specular reflection. The tapered nanostructures are also utilized to enhance the chroma of pigmented polymers. Larger tapered structures fabricated in a similar manor are shown to work as color filters....... Through an experimental study is the color of the transmitted light linked directly to the random topography of the surface by use of diffraction theory. The color effects from periodic structures and how these might be employed to create bright colors are investigated. This is done both for opaque...

  5. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-02-16

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  6. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-04-02

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  7. Chemical reaction on solid surface observed through isotope tracer technique

    International Nuclear Information System (INIS)

    Tanaka, Ken-ichi

    1983-01-01

    In order to know the role of atoms and ions on solid surfaces as the partners participating in elementary processes, the literatures related to the isomerization and hydrogen exchanging reaction of olefines, the hydrogenation of olefines, the metathesis reaction and homologation of olefines based on solid catalysts were reviewed. Various olefines, of which the hydrogen atoms were substituted with deuterium at desired positions, were reacted using various solid catalysts such as ZnO, K 2 CO 3 on C, MoS 2 (single crystal and powder) and molybdenum oxide (with various carriers), and the infra-red spectra of adsorbed olefines on catalysts, the isotope composition of reaction products and the production rate of the reaction products were measured. From the results, the bonding mode of reactant with the atoms and ions on solid surfaces, and the mechanism of the elementary process were considered. The author emphasized that the mechanism of the chemical reaction on solid surfaces and the role of active points or catalysts can be made clear to the considerable extent by combining isotopes suitably. (Yoshitake, I.)

  8. Microbes and associated soluble and volatile chemicals on periodically wet household surfaces.

    Science.gov (United States)

    Adams, Rachel I; Lymperopoulou, Despoina S; Misztal, Pawel K; De Cassia Pessotti, Rita; Behie, Scott W; Tian, Yilin; Goldstein, Allen H; Lindow, Steven E; Nazaroff, William W; Taylor, John W; Traxler, Matt F; Bruns, Thomas D

    2017-09-26

    Microorganisms influence the chemical milieu of their environment, and chemical metabolites can affect ecological processes. In built environments, where people spend the majority of their time, very little is known about how surface-borne microorganisms influence the chemistry of the indoor spaces. Here, we applied multidisciplinary approaches to investigate aspects of chemical microbiology in a house. We characterized the microbial and chemical composition of two common and frequently wet surfaces in a residential setting: kitchen sink and bathroom shower. Microbial communities were studied using culture-dependent and independent techniques, including targeting RNA for amplicon sequencing. Volatile and soluble chemicals from paired samples were analyzed using state-of-the-art techniques to explore the links between the observed microbiota and chemical exudates. Microbial analysis revealed a rich biological presence on the surfaces exposed in kitchen sinks and bathroom shower stalls. Microbial composition, matched for DNA and RNA targets, varied by surface type and sampling period. Bacteria were found to have an average of 25× more gene copies than fungi. Biomass estimates based on qPCR were well correlated with measured total volatile organic compound (VOC) emissions. Abundant VOCs included products associated with fatty acid production. Molecular networking revealed a diversity of surface-borne compounds that likely originate from microbes and from household products. Microbes played a role in structuring the chemical profiles on and emitted from kitchen sinks and shower stalls. Microbial VOCs (mVOCs) were predominately associated with the processing of fatty acids. The mVOC composition may be more stable than that of microbial communities, which can show temporal and spatial variation in their responses to changing environmental conditions. The mVOC output from microbial metabolism on kitchen sinks and bathroom showers should be apparent through careful

  9. Bayesian inference of protein structure from chemical shift data.

    Science.gov (United States)

    Bratholm, Lars A; Christensen, Anders S; Hamelryck, Thomas; Jensen, Jan H

    2015-01-01

    Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information content of the data. Here, we present the formulation of such a probability distribution where the error in chemical shift prediction is described by either a Gaussian or Cauchy distribution. The methodology is demonstrated and compared to a set of empirically weighted potentials through Markov chain Monte Carlo simulations of three small proteins (ENHD, Protein G and the SMN Tudor Domain) using the PROFASI force field and the chemical shift predictor CamShift. Using a clustering-criterion for identifying the best structure, together with the addition of a solvent exposure scoring term, the simulations suggests that sampling both the structure and the uncertainties in chemical shift prediction leads more accurate structures compared to conventional methods using empirical determined weights. The Cauchy distribution, using either sampled uncertainties or predetermined weights, did, however, result in overall better convergence to the native fold, suggesting that both types of distribution might be useful in different aspects of the protein structure prediction.

  10. Architectural Surfaces and Structures from Circular Arcs

    KAUST Repository

    Shi, Ling

    2013-12-01

    In recent decades, the popularity of freeform shapes in contemporary architecture poses new challenges to digital design. One of them is the process of rationalization, i.e. to make freeform skins or structures affordable to manufacture, which draws the most attention from geometry researchers. In this thesis, we aim to realize this process with simple geometric primitives, circular arcs. We investigate architectural surfaces and structures consisting of circular arcs. Our focus is lying on how to employ them nicely and repetitively in architectural design, in order to decrease the cost in manufacturing. Firstly, we study Darboux cyclides, which are algebraic surfaces of order ≤ 4. We provide a computational tool to identify all families of circles on a given cyclide based on the spherical model of M ̈obius geometry. Practical ways to design cyclide patches that pass through certain inputs are presented. In particular, certain triples of circle families on Darboux cyclides may be suitably arranged as 3-webs. We provide a complete classification of all possible 3-webs of circles on Darboux cyclides. We then investigate the circular arc snakes, which are smooth sequences of circu- lar arcs. We evolve the snakes such that their curvature, as a function of arc length, remains unchanged. The evolution of snakes is utilized to approximate given surfaces by circular arcs or to generated freeform shapes, and it is realized by a 2-step pro- cess. More interestingly, certain 6-arc snake with boundary constraints can produce a smooth self motion, which can be employed to build flexible structures. Another challenging topic is approximating smooth freeform skins with simple panels. We contribute to this problem area by approximating a negatively-curved 5 surface with a smooth union of rational bilinear patches. We provide a proof for vertex consistency of hyperbolic nets using the CAGD approach of the rational B ́ezier form. Moreover, we use Darboux transformations for the

  11. Bioinspired, dynamic, structured surfaces for biofilm prevention

    Science.gov (United States)

    Epstein, Alexander K.

    Bacteria primarily exist in robust, surface-associated communities known as biofilms, ubiquitous in both natural and anthropogenic environments. Mature biofilms resist a wide range of biocidal treatments and pose persistent pathogenic threats. Treatment of adherent biofilm is difficult, costly, and, in medical systems such as catheters, frequently impossible. Adding to the challenge, we have discovered that biofilm can be both impenetrable to vapors and extremely nonwetting, repelling even low surface tension commercial antimicrobials. Our study shows multiple contributing factors, including biochemical components and multiscale reentrant topography. Reliant on surface chemistry, conventional strategies for preventing biofilm only transiently affect attachment and/or are environmentally toxic. In this work, we look to Nature's antifouling solutions, such as the dynamic spiny skin of the echinoderm, and we develop a versatile surface nanofabrication platform. Our benchtop approach unites soft lithography, electrodeposition, mold deformation, and material selection to enable many degrees of freedom—material, geometric, mechanical, dynamic—that can be programmed starting from a single master structure. The mechanical properties of the bio-inspired nanostructures, verified by AFM, are precisely and rationally tunable. We examine how synthetic dynamic nanostructured surfaces control the attachment of pathogenic biofilms. The parameters governing long-range patterning of bacteria on high-aspect-ratio (HAR) nanoarrays are combinatorially elucidated, and we discover that sufficiently low effective stiffness of these HAR arrays mechanoselectively inhibits ˜40% of Pseudomonas aeruginosa biofilm attachment. Inspired by the active echinoderm skin, we design and fabricate externally actuated dynamic elastomer surfaces with active surface microtopography. We extract from a large parameter space the critical topographic length scales and actuation time scales for achieving

  12. Advanced photonic structures for biological and chemical detection

    CERN Document Server

    Fan, Xudong

    2009-01-01

    One of a series of books on Integrated Microanalytical Systems, this text discusses the latest applications of photonic technologies in bio/chemical sensing. The book is divided into four sections, each one being based on photonic structures.

  13. Enhanced water repellency of surfaces coated with multiscale carbon structures

    Science.gov (United States)

    Marchalot, Julien; Ramos, Stella. M. M.; Pirat, Christophe; Journet, Catherine

    2018-01-01

    Low cost and well characterized superhydrophobic surfaces are frequently required for industrial applications. Materials are commonly structured at the micro or nano scale. Surfaces decorated with nanotube derivatives synthesized by plasma enhanced chemical vapor deposition (PECVD) are of particular interest, since suitable modifications in the growth parameters can lead to numerous designs. In this article, we present surfaces that are selected for their specific wetting features with patterns ranging from dense forests to jungles with concave (re-entrant) surface such as flake-like multiscale roughness. Once these surfaces are functionalized adequately, their wetting properties are investigated. Their ability to sustain a superhydrophobic state for sessile water drops is examined. Finally, we propose a design to achieve a robust so-called ;Fakir; state, even for micrometer-sized drops, whereas with classic nanotubes forests it is not achievable. Thus, the drop remains on the apex of the protrusions with a high contact angle and a low contact angle hysteresis, while the surface features demonstrate good mechanical resistance against capillary forces.

  14. Morpho-chemical characterization and surface properties of carcinogenic zeolite fibers

    Energy Technology Data Exchange (ETDEWEB)

    Mattioli, Michele, E-mail: michele.mattioli@uniurb.it [Department of Earth, Life and Environment Sciences, University of Urbino, 61029 Urbino (Italy); Giordani, Matteo [Department of Earth, Life and Environment Sciences, University of Urbino, 61029 Urbino (Italy); Dogan, Meral [Geological Engineering Department, Hacettepe University, Beytepe, Ankara, Turkey & Center for Global and Regional Environmental Research, University of Iowa, Iowa City, Iowa 52242 (United States); Cangiotti, Michela; Avella, Giuseppe [Department of Earth, Life and Environment Sciences, University of Urbino, 61029 Urbino (Italy); Giorgi, Rodorico [Department of Chemistry, University of Florence, 50019 Firenze (Italy); Dogan, A. Umran [Chemical and Biochemical Engineering Department & Center for Global and Regional Environmental Research, University of Iowa, Iowa City, Iowa 52242 (United States); Ottaviani, Maria Francesca, E-mail: maria.ottaviani@uniurb.it [Department of Earth, Life and Environment Sciences, University of Urbino, 61029 Urbino (Italy)

    2016-04-05

    Highlights: • Differently carcinogenic zeolite fibers were investigated combining physico-chemical methods. • For the first time, zeolite fibers were studied by means of the EPR technique using different spin probes. • The structural properties and the adsorption capability are function of different types and distributions of adsorption sites. • The interacting ability of erionite is higher than that of other fibrous zeolites. • The surface interacting properties may be related with the carcinogenicity of the zeolite fibers. - Abstract: Erionite belonging to the zeolite family is a human health-hazard, since it was demonstrated to be carcinogenic. Conversely, offretite family zeolites were suspected carcinogenic. Mineralogical, morphological, chemical, and surface characterizations were performed on two erionites (GF1, MD8) and one offretite (BV12) fibrous samples and, for comparison, one scolecite (SC1) sample. The specific surface area analysis indicated a larger availability of surface sites for the adsorption onto GF1, while SC1 shows the lowest one and the presence of large pores in the poorly fibrous zeolite aggregates. Selected spin probes revealed a high adsorption capacity of GF1 compared to the other zeolites, but the polar/charged interacting sites were well distributed, intercalated by less polar sites (Si–O–Si). MD8 surface is less homogeneous and the polar/charged sites are more interacting and closer to each other compared to GF1. The interacting ability of BV12 surface is much lower than that found for GF1 and MD8 and the probes are trapped in small pores into the fibrous aggregates. In comparison with the other zeolites, the non-carcinogenic SC1 shows a poor interacting ability and a lower surface polarity. These results helped to clarify the chemical properties and the surface interacting ability of these zeolite fibers which may be related to their carcinogenicity.

  15. Hyphal responses of Neurospora crassa to micron-sized beads with functional chemical surface groups

    Science.gov (United States)

    Held, Marie; Edwards, Clive; Nicolau, Dan V.

    2011-02-01

    Filamentous fungi include serious plant and animal pathogens that explore their environment efficiently in order to penetrate the host. This environment is physically and chemically heterogeneous and the fungi rely on specific physical and chemical signals to find the optimal point/s of attack. This study presents a methodology to introduce distinct structures with dimensions similar to the hyphal diameter and specific chemical surface groups into a controllable environment in order to study the fungal response. We introduced 3.3 μm polystyrene beads covered with Epoxy surface groups into microfluidic channels made from PDMS by rapid replica molding. The experimental setup resulted in different areas with low and high densities of beads as well as densely packed patches. The observations of the fungus exploring the areas long-term showed that the growth parameters were altered significantly, compared with the values measured on agar. The fungus responded to both, the physical and chemical parameters of the beads, including temporary directional changes, increased branching angles, decreased branching distances, decreased apical extension velocities and occasional cell wall lysis. The wealth and magnitude of the observed responses indicates that the microfluidic structures provide a powerful platform for the investigation of micron-sized features on filamentous fungi.

  16. Degradation of Perfluorinated Ether Lubricants on Pure Aluminum Surfaces: Semiempirical Quantum Chemical Modeling

    Science.gov (United States)

    Slaby, Scott M.; Ewing, David W.; Zehe, Michael J.

    1997-01-01

    The AM1 semiempirical quantum chemical method was used to model the interaction of perfluoroethers with aluminum surfaces. Perfluorodimethoxymethane and perfluorodimethyl ether were studied interacting with aluminum surfaces, which were modeled by a five-atom cluster and a nine-atom cluster. Interactions were studied for edge (high index) sites and top (low index) sites of the clusters. Both dissociative binding and nondissociative binding were found, with dissociative binding being stronger. The two different ethers bound and dissociated on the clusters in different ways: perfluorodimethoxymethane through its oxygen atoms, but perfluorodimethyl ether through its fluorine atoms. The acetal linkage of perfluorodimeth-oxymethane was the key structural feature of this molecule in its binding and dissociation on the aluminum surface models. The high-index sites of the clusters caused the dissociation of both ethers. These results are consistent with the experimental observation that perfluorinated ethers decompose in contact with sputtered aluminum surfaces.

  17. Surface chemical-modification for engineering the intrinsic physical properties of inorganic two-dimensional nanomaterials.

    Science.gov (United States)

    Guo, Yuqiao; Xu, Kun; Wu, Changzheng; Zhao, Jiyin; Xie, Yi

    2015-02-07

    Two-dimensional (2D) nanomaterials, especially the inorganic ultrathin nanosheets with single or few-atomic layers, have been extensively studied due to their special structures and rich physical properties coming from the quantum confinement of electrons. With atomic-scale thickness, 2D nanomaterials have an extremely high specific surface area enabling their surface phase to be as important as bulk counterparts, and therefore provide an alternative way of modifying the surface phase for engineering the intrinsic physical properties of inorganic 2D nanomaterials. In this review, we focus on recent research concerning surface chemical modification strategies to effectively engineer the intrinsic physical properties of inorganic 2D nanomaterials. We highlight the newly developed regulation strategies of surface incorporation, defect engineering, and structure modulation of inorganic 2D nanomaterials, which respectively influence the intrinsic conductivity, band structure, and magnetism while maintaining the primary 2D freestanding structures that are vital for 2D based ultrasensitive electronic response, enhanced catalytic and magnetocaloric capabilities.

  18. Increased Surface Roughness in Polydimethylsiloxane Films by Physical and Chemical Methods

    Directory of Open Access Journals (Sweden)

    Jorge Nicolás Cabrera

    2017-08-01

    Full Text Available Two methods, the first physical and the other chemical, were investigated to modify the surface roughness of polydimethylsiloxane (PDMS films. The physical method consisted of dispersing multi-walled carbon nanotubes (MWCNTs and magnetic cobalt ferrites (CoFe2O4 prior to thermal cross-linking, and curing the composite system in the presence of a uniform magnetic field H. The chemical method was based on exposing the films to bromine vapours and then UV-irradiating. The characterizing techniques included scanning electron microscopy (SEM, energy-dispersive spectroscopy (EDS, Fourier transform infrared (FTIR spectroscopy, optical microscopy, atomic force microscopy (AFM and magnetic force microscopy (MFM. The surface roughness was quantitatively analyzed by AFM. In the physical method, the random dispersion of MWCNTs (1% w/w and magnetic nanoparticles (2% w/w generated a roughness increase of about 200% (with respect to PDMS films without any treatment, but that change was 400% for films cured in the presence of H perpendicular to the surface. SEM, AFM and MFM showed that the magnetic particles always remained attached to the carbon nanotubes, and the effect on the roughness was interpreted as being due to a rupture of dispersion randomness and a possible induction of structuring in the direction of H. In the chemical method, the increase in roughness was even greater (1000%. Wells were generated with surface areas that were close to 100 μm2 and depths of up to 500 nm. The observations of AFM images and FTIR spectra were in agreement with the hypothesis of etching by Br radicals generated by UV on the polymer chains. Both methods induced important changes in the surface roughness (the chemical method generated the greatest changes due to the formation of surface wells, which are of great importance in superficial technological processes.

  19. The surface electronic structure of Y(0001)

    International Nuclear Information System (INIS)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  20. Frequency Selective Surface for Structural Health Monitoring

    Science.gov (United States)

    Norlyana Azemi, Saidatul; Mustaffa, Farzana Hazira Wan; Faizal Jamlos, Mohd; Abdullah Al-Hadi, Azremi; Soh, Ping Jack

    2018-03-01

    Structural health monitoring (SHM) technologies have attained attention to monitor civil structures. SHM sensor systems have been used in various civil structures such as bridges, buildings, tunnels and so on. However the previous sensor for SHM is wired and encounter with problem to cover large areas. Therefore, wireless sensor was introduced for SHM to reduce network connecting problem. Wireless sensors for Structural Health monitoring are new technology and have many advantages to overcome the drawback of conventional and wired sensor. This project proposed passive wireless SHM sensor using frequency selective surface (FSS) as an alternative to conventional sensors. The electromagnetic wave characteristic of FSS will change by geometrical changes of FSS due to mechanical strain or structural failure. The changes feature is used as a sensing function without any connecting wires. Two type of design which are circular ring and square loop along with the transmission and reflection characteristics of SHM using FSS were discussed in this project. A simulation process has shown that incident angle characteristics can be use as a data for SHM application.

  1. Structure and thermodynamics of surface recognition

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, G.

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Interactions of the surface glycoprotein, gp120, with the receptors of host cells define the pathogenesis of HIV-1, the virus that causes AIDS. gp120 is made of several disulfide-bridged loops--the amino acid sequences of some of these loops are fairly conserved whereas the rest are variable. The third variable (V3) loop has been the target of vaccine design for quite some time since this loop is involved in various steps of viral pathogenesis. However, this loop also happens to be the most variable one. The authors have carried out structural and immunological studies to determine the sequence-structure-antigenicity correlations of the HIV-1 V3 loops. This resulted in the identification of a secondary structure at the tip of the V3 loop that remains invariant in spite of the sequence variation. The authors designed a multi-valent V3-based antigen that presents multiple copies of the same tip element several times in the same structure. During the course of this project, they realized that the protective epitopes of gp120 should be judged in the context of the native structure. Therefore, the authors developed a method to obtain a model of gp120 that is consistent with all the immunology and virology data. This model is useful in choosing or designing gp120 subdomains for vaccine development.

  2. Influence of heating procedures on the surface structure of stabilized polyacrylonitrile fibers

    Science.gov (United States)

    Zhao, Rui-Xue; Sun, Peng-fei; Liu, Rui-jian; Ding, Zhan-hui; Li, Xiang-shan; Liu, Xiao-yang; Zhao, Xu-dong; Gao, Zhong-min

    2018-03-01

    The stabilized polyacrylonitrile (PAN) fibers were obtained after heating the precursor PAN fibers under air atmosphere by different procedures. The surface structures and compositions of as-prepared stabilized PAN fibers have been investigated by SEM, SSNMR, XPS and Raman spectroscopy. The results show that 200 °C, 220 °C, 250 °C, and 280 °C are key temperatures for the preparation of stabilized PAN fibers. The effect of heating gradient on the structure of stabilized PAN fibers has been studied. The possible chemical structural formulas for the PAN fibers is provided, which include the stable and unstable structure. The stable structure (α-type) could endure the strong chemical reactions and the unstable structure (β- or γ-type) could mitigate the drastic oxidation reactions. The inferences of chemical formula of stabilized PAN fibers are benefit to the design of appropriate surface structure for the production for high quality carbon fibers.

  3. Orthogonal chemical functionalization of patterned gold on silica surfaces.

    Science.gov (United States)

    Palazon, Francisco; Léonard, Didier; Le Mogne, Thierry; Zuttion, Francesca; Chevalier, Céline; Phaner-Goutorbe, Magali; Souteyrand, Éliane; Chevolot, Yann; Cloarec, Jean-Pierre

    2015-01-01

    Single-step orthogonal chemical functionalization procedures have been developed with patterned gold on silica surfaces. Different combinations of a silane and a thiol were simultaneously deposited on a gold/silica heterogeneous substrate. The orthogonality of the functionalization (i.e., selective grafting of the thiol on the gold areas and the silane on the silica) was demonstrated by X-ray photoelectron spectroscopy (XPS) as well as time-of-flight secondary ion mass spectrometry (ToF-SIMS) mapping. The orthogonal functionalization was used to immobilize proteins onto gold nanostructures on a silica substrate, as demonstrated by atomic force microscopy (AFM). These results are especially promising in the development of future biosensors where the selective anchoring of target molecules onto nanostructured transducers (e.g., nanoplasmonic biosensors) is a major challenge.

  4. Orthogonal chemical functionalization of patterned gold on silica surfaces

    Directory of Open Access Journals (Sweden)

    Francisco Palazon

    2015-12-01

    Full Text Available Single-step orthogonal chemical functionalization procedures have been developed with patterned gold on silica surfaces. Different combinations of a silane and a thiol were simultaneously deposited on a gold/silica heterogeneous substrate. The orthogonality of the functionalization (i.e., selective grafting of the thiol on the gold areas and the silane on the silica was demonstrated by X-ray photoelectron spectroscopy (XPS as well as time-of-flight secondary ion mass spectrometry (ToF–SIMS mapping. The orthogonal functionalization was used to immobilize proteins onto gold nanostructures on a silica substrate, as demonstrated by atomic force microscopy (AFM. These results are especially promising in the development of future biosensors where the selective anchoring of target molecules onto nanostructured transducers (e.g., nanoplasmonic biosensors is a major challenge.

  5. Evaluation of chemical surface treatment methods for mitigation of PWSCC

    International Nuclear Information System (INIS)

    Dame, C.; Marks, C.; Olender, A.; Farias, J.

    2015-01-01

    As part of its mission to propose innovative and safe technologies to mitigate Primary Water Stress Corrosion Cracking (PWSCC) in Pressurized Water Reactors (PWR), EPRI recently initiated a program to evaluate potential new chemical surface treatments that might delay the occurrence of PWSCC such that no failure of components would be observed during their lifetime. Among the initial screening of more than thirty technologies, seven were selected for a more detailed review. The selected technologies were: nickel and nickel alloy plating, organic inhibitors, chromium-based inhibitors, silicon carbide, titanium-based inhibitors, rare earth metal (REM)-based inhibitors and encapsulation. The conclusions of the review of these technologies were that two of them were worth pursuing, titanium-based and REM-based inhibitors, and that evaluating the radiological consequences of injecting these products in the primary system, as well as assessing their efficacy to mitigate PWSCC, should be prioritized as the next required steps in qualification for implementation. (authors)

  6. Surface modification of porous poly(tetrafluoraethylene) film by a simple chemical oxidation treatment

    International Nuclear Information System (INIS)

    Wang Shifang; Li Juan; Suo Jinping; Luo Tianzhi

    2010-01-01

    A simple, inexpensive and environmental chemical treatment process, i.e., treating porous poly(tetrafluoroethylene) (PTFE) films by a mixture of potassium permanganate solution and nitric acid, was proposed to improve the hydrophilicity of PTFE. To evaluate the effectiveness of this strong oxidation treatment, contact angle measurement was performed. The effects of treatment time and temperature on the contact angle of PTFE were studied as well. The results showed that the chemical modification decreased contact angle of as-received PTFE film from 133 ± 3 deg. to 30 ± 4 deg. treated at 100 deg. C for 3 h, effectively converting the hydrophobic PTFE to a hydrophilic PTFE matrix. The changes in chemical structure, surface compositions and crystal structure of PTFE were examined by attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), X-ray photoelectron spectroscopy (XPS), environmental scanning electron microscopy (ESEM), X-ray diffraction (XRD), respectively. It was found that the F/C atomic ratio decreased from untreated 1.65-0.10 treated by the mixture at 100 deg. C for 3 h. Hydrophilic groups such as carbonyl (C=O) and hydroxyl (-OH) were introduced on the surface of PTFE after treatment. Furthermore, hydrophilic compounds K 0.27 MnO 2 .0.54H 2 O was absorbed on the surface of porous PTFE film. Both the introduction of hydrophilic groups and absorption of hydrophilic compounds contribute to the significantly decreased contact angle of PTFE.

  7. A Java Chemical Structure Editor Supporting the Modular Chemical Descriptor Language (MCDL

    Directory of Open Access Journals (Sweden)

    Andrei A. Gakh

    2006-03-01

    Full Text Available A compact Modular Chemical Descriptor Language (MCDL chemical structure editor (Java applet is described. The small size (approximately 200 KB of the applet allows its use to display and edit chemical structures in various Internet applications. The editor supports the MCDL format, in which structures are presented in compact canonical form and is capable of restoring bond orders as well as of managing atom and bond drawing overlap. A small database of cage and large cyclic fragment is used for optimal representation of difficult-to-draw molecules. The improved algorithm of the structure diagram generation can be used for other chemical notations that lack atomic coordinates (SMILES, InChI.

  8. Use of molecular beams for kinetic measurements of chemical reactions on solid surfaces

    Science.gov (United States)

    Zaera, Francisco

    2017-05-01

    In this review we survey the contributions that molecular beam experiments have provided to our understanding of the dynamics and kinetics of chemical interactions of gas molecules with solid surfaces. First, we describe the experimental details of the different instrumental setups and approaches available for the study of these systems under the ultrahigh vacuum conditions and with the model planar surfaces often used in modern surface-science experiments. Next, a discussion is provided of the most important fundamental aspects of the dynamics of chemical adsorption that have been elucidated with the help of molecular beam experiments, which include the development of potential energy surfaces, the determination of the different channels for energy exchange between the incoming molecules and the surface, the identification of adsorption precursor states, the understanding of dissociative chemisorption, the determination of the contributions of corrugation, steps, and other structural details of the surface to the adsorption process, the effect to molecular steering, the identification of avenues for assisting adsorption, and the molecular details associated with the kinetics of the uptake of adsorbates as a function of coverage. We follow with a summary of the work directed at the determination of kinetic parameters and mechanistic details of surface reactions associated with catalysis, mostly those promoted by late transition metals. This discussion we initiate with an overview of what has been learned about simple bimolecular reactions such as the oxidation of CO and H2 with O2 and the reaction of CO with NO, and continue with the review of the studies of more complex systems such as the oxidation of alcohols, the conversion of organic acids, the hydrogenation and isomerization of olefins, and the oxidative activation of alkanes under conditions of short contact times. Sections 6 and 7 of this review deal with the advances made in the use of molecular beams with

  9. Chemical Kinetic and Aerodynamic Structures of Flames

    Science.gov (United States)

    1992-06-11

    and Aerodynamic PE - 61102F Structures of Flames PR - 2308 SA - BSG - 89-0293 C.K. Law 7. PWORPOG ORGANIZATION NAME(S) AND ADODRSS(ES) L PERFORMING...activation energy (E) for the equivalent one-step overall reaction. The results show that these values are far from being constants. Instead they vary...significantly not only with the equivalence ratio, but also with the system pressure. For example, the activation energy is 4 found to continuously increase

  10. Bayesian inference of protein structure from chemical shift data

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Christensen, Anders Steen; Hamelryck, Thomas Wim

    2015-01-01

    content of the data. Here, we present the formulation of such a probability distribution where the error in chemical shift prediction is described by either a Gaussian or Cauchy distribution. The methodology is demonstrated and compared to a set of empirically weighted potentials through Markov chain......Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model......, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information...

  11. Markov logic networks for optical chemical structure recognition.

    Science.gov (United States)

    Frasconi, Paolo; Gabbrielli, Francesco; Lippi, Marco; Marinai, Simone

    2014-08-25

    Optical chemical structure recognition is the problem of converting a bitmap image containing a chemical structure formula into a standard structured representation of the molecule. We introduce a novel approach to this problem based on the pipelined integration of pattern recognition techniques with probabilistic knowledge representation and reasoning. Basic entities and relations (such as textual elements, points, lines, etc.) are first extracted by a low-level processing module. A probabilistic reasoning engine based on Markov logic, embodying chemical and graphical knowledge, is subsequently used to refine these pieces of information. An annotated connection table of atoms and bonds is finally assembled and converted into a standard chemical exchange format. We report a successful evaluation on two large image data sets, showing that the method compares favorably with the current state-of-the-art, especially on degraded low-resolution images. The system is available as a web server at http://mlocsr.dinfo.unifi.it.

  12. The Surface Structure of Ground Metal Crystals

    Science.gov (United States)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  13. Chemical Interaction between U(VI) and Eu(III) ions on a Silica Surface

    International Nuclear Information System (INIS)

    Park, K. K.; Cha, W. S.; Cho, H. R.; Im, H. J.; Jung, E. C.

    2010-01-01

    Understanding the chemical behavior of actinide in groundwater flow is important for assessing the possibility of its migration with water flow in the radioactive waste disposal site. Precipitation/ dissolution in groundwater and adsorption/desorption onto a geological solid surface would determine its migration. The sorption in a geochemical system was expected to be a reaction on a naturally equilibrated surface. However, the construction of a waste disposal facility could disturb this equilibrium state, induce a new reaction environment and affect a nanoscopic surface reaction of actinide. Uranium is ubiquitous in the natural environment and a representative element in a nuclear fuel cycle and in a high level radioactive waste. In oxic environments, it is typically present as uranyl oxocation (UO 2 2+ ), which is easily adsorbed and thereby removed from a solution in the near neutral pH range. This adsorption would form a new surface condition to give an unexpected adsorption behavior for other actinide ions. Eu(III) frequently is used as a chemical analogue of Am(III) and Cm(III) in migration chemistry. The adsorption phenomena has been interpreted with the help of a SCM(surface complexation model). Some spectroscopic techniques such as EPR (Electron Paramagnetic Resonance), IR (InfraRed), EXAFS (Extended X-ray Absorption Fine Structure) and TRLFS (Time Resolved Laser Fluorescence Spectroscopy) have been used for the identification of a modeled adsorbing species. In the case of fluorescence elements, TRLFS has advantages over other techniques for its high sensitivity being proportional to laser source intensity and good selectivity depending on specific transition and lifetime. This technique can be applied to a species on a solid surface not absorbing light such as silica. U(VI) and Eu(III) have fluorescente properties reflecting their coordination structure. In this study, the interaction between U(VI) and Eu(III) on a silica surface was studied by a

  14. Using subdivision surfaces and adaptive surface simplification algorithms for modeling chemical heterogeneities in geophysical flows

    Science.gov (United States)

    Schmalzl, JöRg; Loddoch, Alexander

    2003-09-01

    We present a new method for investigating the transport of an active chemical component in a convective flow. We apply a three-dimensional front tracking method using a triangular mesh. For the refinement of the mesh we use subdivision surfaces which have been developed over the last decade primarily in the field of computer graphics. We present two different subdivision schemes and discuss their applicability to problems related to fluid dynamics. For adaptive refinement we propose a weight function based on the length of triangle edge and the sum of the angles of the triangle formed with neighboring triangles. In order to remove excess triangles we apply an adaptive surface simplification method based on quadric error metrics. We test these schemes by advecting a blob of passive material in a steady state flow in which the total volume is well preserved over a long time. Since for time-dependent flows the number of triangles may increase exponentially in time we propose the use of a subdivision scheme with diffusive properties in order to remove the small scale features of the chemical field. By doing so we are able to follow the evolution of a heavy chemical component in a vigorously convecting field. This calculation is aimed at the fate of a heavy layer at the Earth's core-mantle boundary. Since the viscosity variation with temperature is of key importance we also present a calculation with a strongly temperature-dependent viscosity.

  15. Molecular dynamics simulation of chemical sputtering of hydrogen atom on layer structured graphite

    International Nuclear Information System (INIS)

    Ito, A.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

    2008-10-01

    Chemical sputtering of hydrogen atom on graphite was simulated using molecular dynamics. Especially, the layer structure of the graphite was maintained by interlayer intermolecular interaction. Three kinds of graphite surfaces, flat (0 0 0 1) surface, armchair (1 1 2-bar 0) surface and zigzag (1 0 1-bar 0) surface, are dealt with as targets of hydrogen atom bombardment. In the case of the flat surface, graphene layers were peeled off one by one and yielded molecules had chain structures. On the other hand, C 2 H 2 and H 2 are dominant yielded molecules on the armchair and zigzag surfaces, respectively. In addition, the interaction of a single hydrogen isotope on a single graphene is investigated. Adsorption, reflection and penetration rates are obtained as functions of incident energy and explain hydrogen retention on layered graphite. (author)

  16. Analysis and design of functional micro/nano structured surfaces

    Science.gov (United States)

    Xu, Zhenzhen; Kong, Lingbao; Xu, Min

    2016-03-01

    In recent years, more and more attention has been paid to the bionic structure and functional materials. The theoretical research and fabricating ways of the Super-hydrophobic surface have sound achievements. However, the existing methods largely depend on the precision of the equipment and complex chemical substances, and it is hard to ensure the consistence of the material surface. Therefore, construction of microstructure on the surface of the material by using the method of mechanical processing to make the scale of the Super-hydrophobic surface to promote the popularization and application of Super-hydrophobic surface is of great significance. In order to put forward the innovative microstructure and to provide theoretical basis for the subsequent mechanical processing, based on the analysis of the classical theory of Super-hydrophobic, the super-hydrophobic film was by sol gel method. To explore the effects of different ratio of materials on the hydrophobicity, a micro/nano-structured super-hydrophobic coating was obtained by coating a film improved by hexamethyldisilazane (HMDS) after a film improved by polyethylene glycol (PEG) was coated. The microstructure of bilayer films is analyzed, and the double-layer film structure is simplified to design two kinds of microstructure models. For the design of the two models based on the Wenzel and Cassie equations, a roughness factor is adopted to establish the quantitative relationship between the contact angle and the microstructure parameters, and the microstructure parameters is also analyzed by using MATLAB software, and hence the optimized microstructure parameters is obtained.

  17. Nucleic acid helix structure determination from NMR proton chemical shifts

    International Nuclear Information System (INIS)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S.

    2013-01-01

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  18. comparison of chemical nano structure, rheological and mechanical

    African Journals Online (AJOL)

    dell

    The FTIR spectra of long oil alkyd resins which identified chemical nano structures of resins show in Figure 1. FTIR method is a powerful method for quantitative and qualitative investigation on nano structure of materials. Actually, qualitative application of FTIR method is more useful for identification of products; especially.

  19. Tailoring the surface chemical bond states of the NbN films by doping Ag: Achieving hard hydrophobic surface

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Ping; Zhang, Kan; Du, Suxuan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Meng, Qingnan [College of Construction Engineering, Jilin University, Changchun, 130026 (China); He, Xin [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Wang, Shuo [Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871 (China); Wen, Mao, E-mail: wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun, 130012 (China)

    2017-06-15

    Highlights: • Intrinsically hydrophilic NbN films can transfer to hydrophobic Nb-Ag-N films by doping Ag atoms into NbN sublattice. • Solute Ag can promote that the hydrophobic Ag{sub 2}O groups formed on the Nb-Ag-N film surface through self-oxidation. • The present work may provide a straightforward approach for the production of robust hydrophobic ceramic surfaces. - Abstract: Robust hydrophobic surfaces based on ceramics capable of withstanding harsh conditions such as abrasion, erosion and high temperature, are required in a broad range of applications. The metal cations with coordinative saturation or low electronegativity are commonly chosen to achieve the intrinsically hydrophobic ceramic by reducing Lewis acidity, and thus the ceramic systems are limited. In this work, we present a different picture that robust hydrophobic surface with high hardness (≥20 GPa) can be fabricated through doping Ag atoms into intrinsically hydrophilic ceramic film NbN by reactive co-sputtering. The transition of wettability from hydrophilic to hydrophobic of Nb-Ag-N films induced by Ag doping results from the appearance of Ag{sub 2}O groups on the films surfaces through self-oxidation, because Ag cations (Ag{sup +}) in Ag{sub 2}O are the filled-shell (4d{sup 10}5S{sup 0}) electronic structure with coordinative saturation that have no tendency to interact with water. The results show that surface Ag{sub 2}O benefited for hydrophobicity comes from the solute Ag atoms rather than precipitate metal Ag, in which the more Ag atoms incorporated into Nb-sublattice are able to further improve the hydrophobicity, whereas the precipitation of Ag nanoclusters would worsen it. The present work opens a window for fabricating robust hydrophobic surface through tailoring surface chemical bond states by doping Ag into transition metal nitrides.

  20. Plasmonic nanopillar structures for surface-enhanced raman scattering applications

    DEFF Research Database (Denmark)

    Rindzevicius, Tomas; Schmidt, Michael Stenbæk; Wu, Kaiyu

    2016-01-01

    Noble metal nanostructures support localized surface plasmon (LSPR) resonances that depend on their dimensions, shapes and compositions. Particle LSPR's can be used to spatially confine the incident light and produce enormous electromagnetic (EM) field enhancement spots, i.e. hot spots. Hot spots...... have been utilized in surfaceenhanced Raman spectroscopy (SERS) for biological and chemical sensing. We present Au nanopillar (NP) SERS structures that are excellent for molecular detection. The NP structures can be fabricated using a simple two-step process. We analyze NP optical properties...... experimentally and theoretically. Simulations show that that a single Agcoated NP supports two LSPR modes, i.e. the particle mode and the Ag cap resonant cavity mode. The Ag cap resonant cavity mode contributes most to the enhancement of the Raman scattering signal. The electric field distribution calculations...

  1. Fabrication of superhydrophilic or superhydrophobic self-cleaning metal surfaces using picosecond laser pulses and chemical fluorination

    Science.gov (United States)

    Zheng, Buxiang; Jiang, Gedong; Wang, Wenjun; Mei, Xuesong

    2016-05-01

    Bioinspired superhydrophilic/phobic self-cleaning surfaces have recently drawn a lot of interest in both fundamental and applied research. A hybrid method to produce the self-cleaning property of micro/nanostructured surface using ultra-fast laser pulses followed by chemical fluorination is proposed. The typical micro/nanocomposite structures that form from microporous arrays and microgroove groups have been processed by picosecond laser on titanium alloy surface. The surface hydrophilic/phobic and self-cleaning properties of micro/nanostructures before and after fluorination with fluoroalkyl-silane were investigated using surface contact angle measurements. The results indicate that surface properties change from hydrophilic to hydrophobic after fluorination, and the micro/nanostructured surface with increased roughness contributes to the improvement of surface hydrophobicity. The micro/nanomodification can make the original hydrophilic titanium alloy surface more hydrophilic or superhydrophilic. It also can make an originally hydrophobic fluorinated titanium alloy surface more hydrophobic or superhydrophobic. The produced micro/nanostructured titanium alloy surfaces show excellent self-cleaning properties regardless of the fluorination treatment, although the fluorinated surfaces have slightly better self-cleaning properties. It is found that surface treatment using ultra-fast laser pulses and subsequent chemical fluorination is an effective way to manipulate surface wettability and obtain self-cleaning properties.

  2. Electrical characterization of chemically modified YBa2Cu3O7-x surfaces

    International Nuclear Information System (INIS)

    Hunt, B.D.; Foote, M.C.; Vasquez, R.P.

    1990-01-01

    Results on electrical characterization of YBa 2 Cu 3 O 7-x thin-film surfaces treated with a Br/ethanol chemical etch are presented. Electrical measurements of YBa 2 Cu 3 O 7-x /Au/Nb device structures fabricated using polycrystalline, post-annealed YBa 2 Cu 3 O 7-x films with Br-etched surfaces, show improvements of approximately one or two orders of magnitude in current densities and resistivities (resistance-area products) relative to unetched devices. The existence of supercurrents in these structures has been confirmed by observation of the ac Josephson effect, and by magnetic field and temperature studies of the critical currents. The Br-etch process has produced 10x10 μm 2 devices with critical current densities greater than 400 A/cm 2 and resistivities as low as 4x10 -7 Ω cm 2

  3. Study of heat-moisture treatment of potato starch granules by chemical surface gelatinization.

    Science.gov (United States)

    Bartz, Josiane; da Rosa Zavareze, Elessandra; Dias, Alvaro Renato Guerra

    2017-08-01

    Native potato starch was subjected to heat-moisture treatment (HMT) at 12%, 15%, 18%, 21%, and 24% of moisture content at 110 °C for 1 h, and the effects on morphology, structure, and thermal and physicochemical properties were investigated. To reveal the internal structure, 30% and 50% of the granular surface were removed by chemical surface gelatinization in concentrated LiCl solution. At moisture contents of 12% and 15%, HTM reduced the gelatinization temperatures and relative crystallinity of the starches, while at moisture contents of 21% and 24 % both increased. The alterations on morphology, X-ray pattern, physicochemical properties, and increase of amylose content were more intense with the increase of moisture content of HMT. The removal of granular layers showed that the changes promoted by HMT occur throughout the whole granule and were pronounced at the core or peripheral region, depending of the moisture content applied during HMT. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

  4. The Dynamics and Structures of Adsorbed Surfaces

    DEFF Research Database (Denmark)

    Nielsen, M; Ellenson, W. D.; McTague, J. P.

    1978-01-01

    Reviews neutron scattering work performed on films of simple gas atoms and molecules adsorbed primarily on graphite surfaces. Exfoliated graphite substrates such as Grafoil were first used in this kind of measurements about five years ago and new results have been reported at an increasing pace....... Elastic neutron diffraction measurements, determining the two-dimensional structural ordering of the adsorbed films, have been performed on layers of N2, Ar, H2, D2, O2, Kr, and He. Measurements on layers of larger molecules such as CD4 and ND3 have also been reported. Inelastic neutron scattering...... of molecules such as NH3 or the internal modes of adsorbed molecules such as C4H10. Neutron scattering measurements where substrates other than graphite products are used as the adsorbents will not be reviewed here. However, the power of the technique will be demonstrated in an example of H2 physisorbed...

  5. Lunar surface structural concepts and construction studies

    Science.gov (United States)

    Mikulas, Martin

    The topics are presented in viewgraph form and include the following: lunar surface structures construction research areas; lunar crane related disciplines; shortcomings of typical mobile crane in lunar base applications; candidate crane cable suspension systems; NIST six-cable suspension crane; numerical example of natural frequency; the incorporation of two new features for improved performance of the counter-balanced actively-controlled lunar crane; lunar crane pendulum mechanics; simulation results; 1/6 scale lunar crane testbed using GE robot for global manipulation; basic deployable truss approaches; bi-pantograph elevator platform; comparison of elevator platforms; perspective of bi-pantograph beam; bi-pantograph synchronously deployable tower/beam; lunar module off-loading concept; module off-loader concept packaged; starburst deployable precision reflector; 3-ring reflector deployment scheme; cross-section of packaged starburst reflector; and focal point and thickness packaging considerations.

  6. THERMAL TOMOGRAPHY OF ASTEROID SURFACE STRUCTURE

    Energy Technology Data Exchange (ETDEWEB)

    Harris, Alan W.; Drube, Line, E-mail: alan.harris@dlr.de [German Aerospace Center (DLR) Institute of Planetary Research, Rutherfordstrasse 2, D-12489 Berlin (Germany)

    2016-12-01

    Knowledge of the surface thermal inertia of an asteroid can provide insight into its surface structure: porous material has a lower thermal inertia than rock. We develop a means to estimate thermal inertia values of asteroids and use it to show that thermal inertia appears to increase with spin period in the case of main-belt asteroids (MBAs). Similar behavior is found on the basis of thermophysical modeling for near-Earth objects (NEOs). We interpret our results in terms of rapidly increasing material density and thermal conductivity with depth, and provide evidence that thermal inertia increases by factors of 10 (MBAs) to 20 (NEOs) within a depth of just 10 cm. Our results are consistent with a very general picture of rapidly changing material properties in the topmost regolith layers of asteroids and have important implications for calculations of the Yarkovsky effect, including its perturbation of the orbits of potentially hazardous objects and those of asteroid family members after the break-up event. Evidence of a rapid increase of thermal inertia with depth is also an important result for studies of the ejecta-enhanced momentum transfer of impacting vehicles (“kinetic impactors”) in planetary defense.

  7. Protein-mediated surface structuring in biomembranes

    Directory of Open Access Journals (Sweden)

    Maggio B.

    2005-01-01

    Full Text Available The lipids and proteins of biomembranes exhibit highly dissimilar conformations, geometrical shapes, amphipathicity, and thermodynamic properties which constrain their two-dimensional molecular packing, electrostatics, and interaction preferences. This causes inevitable development of large local tensions that frequently relax into phase or compositional immiscibility along lateral and transverse planes of the membrane. On the other hand, these effects constitute the very codes that mediate molecular and structural changes determining and controlling the possibilities for enzymatic activity, apposition and recombination in biomembranes. The presence of proteins constitutes a major perturbing factor for the membrane sculpturing both in terms of its surface topography and dynamics. We will focus on some results from our group within this context and summarize some recent evidence for the active involvement of extrinsic (myelin basic protein, integral (Folch-Lees proteolipid protein and amphitropic (c-Fos and c-Jun proteins, as well as a membrane-active amphitropic phosphohydrolytic enzyme (neutral sphingomyelinase, in the process of lateral segregation and dynamics of phase domains, sculpturing of the surface topography, and the bi-directional modulation of the membrane biochemical reactivity.

  8. Bioactive carbon-PEEK composites prepared by chemical surface treatment.

    Science.gov (United States)

    Miyazaki, Toshiki; Matsunami, Chisato; Shirosaki, Yuki

    2017-01-01

    Polyetheretherketone (PEEK) has attracted much attention as an artificial intervertebral spacer for spinal reconstruction. Furthermore, PEEK plastic reinforced with carbon fiber has twice the bending strength of pure PEEK. However, the PEEK-based materials do not show ability for direct bone bonding, i.e., bioactivity. Although several trials have been conducted for enabling PEEK with bioactivity, few studies have reported on bioactive surface modification of carbon-PEEK composites. In the present study, we attempted the preparation of bioactive carbon-PEEK composites by chemical treatments with H 2 SO 4 and CaCl 2 . Bioactivity was evaluated by in vitro apatite formation in simulated body fluid (SBF). The apatite formation on the carbon-PEEK composite was compared with that of pure PEEK. Both pure PEEK and carbon-PEEK composite formed the apatite in SBF when they were treated with H 2 SO 4 and CaCl 2 ; the latter showed higher apatite-forming ability than the former. It is conjectured that many functional groups able to induce the apatite nucleation, such as sulfo and carboxyl groups, are incorporated into the dispersed carbon phase in the carbon-PEEK composites. Copyright © 2016 Elsevier B.V. All rights reserved.

  9. Structure and stability of surface passivation layers on semiconductor materials

    Science.gov (United States)

    Kluth, George Jonathan

    The structure and stability of passivating layers on silicon surfaces have been examined on the molecular level using the methods of surface science. Hydrogen-terminated surfaces were prepared through wet chemical treatment with ammonium fluoride. The oxidation of these surfaces was studied using high resolution electron energy loss spectroscopy (HREELS), which showed that oxidation occurred through oxygen insertion in silicon backbonds, while the hydrogen termination remained intact. Oxygen was observed in both the surface layer and bulk layers, suggesting that initial oxidation was not restricted to layer-by-layer growth. Because the surface did oxidize with time, other passivating treatments, specifically self-assembled monolayers, were examined. The thermal stability of alkylsiloxane monolayers on oxidized Si(100) was studied in vacuum. Using HREELS it was found that the monolayers were stable up to 740 K. Above that temperature, they began to decompose through cleavage of C-C bonds, resulting in a reduction in chain length. The thermal stability of alkyl monolayers, which form directly on silicon without requiring an oxide layer, was also examined. These monolayers were stable to 620 K, significantly lower than the alkylsiloxane monolayers. Desorption was accompanied by the appearance of Si-H bonds, suggesting that desorption took place through a hydrogen elimination reaction. The thermal behavior of these two different monolayers highlighted the importance of bonding between the surface and the chains. The bonding of alkylsiloxane monolayers was examined in more detail by forming them on both SiOsb2 and Sisb3Nsb4. It was found that cross linking between adjacent head groups was critical to the formation of high quality monolayers. Bonding between the chains and the surface was of secondary importance, but played a key role in the initial stages of growth, when nucleation occurred. The chemical stability of alkylsiloxane monolayers on oxidized silicon was also

  10. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  11. Surface and interface electronic structure: Three year activity report

    International Nuclear Information System (INIS)

    Kevan, S.D.

    1992-01-01

    The 3-year activity report covers surface structure and phonon anomalies (surface reconstruction on W(001) and Mo(001), adsorbate lateral ordering, surface Fermi contours and phonon anomalies on Pt(111) and Pd(001)), adsorbate vibrational damping, charge transfer in momentum space: W(011)-K, surface states and resonances (relativistic effects ampersand computations, surface resonances)

  12. Modification of Semiconductor Surfaces through Si-N Linkages by Wet-Chemistry Approaches and Modular Functionalization of Zinc Oxide Surfaces for Chemical Protection of Material Morphology

    Science.gov (United States)

    Gao, Fei

    -functionalized carbon nanotubes. 3) Designing a universal method for the modular functionalization of zinc oxide surface for the chemical protection of material morphology.. This project involves surface modification of zinc oxide nanopowder under vacuum condition with propiolic acid, followed by "click" reaction. A combination of spectroscopy and microscopy techniques was utilized to study the surface functionalization and assembly processes. Fourier-transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS) and time of fight secondary ion mass spectroscopy (ToF-SIMS) were employed to elucidate the chemical structure of the modified surface. Atomic force microscopy (AFM), transmission electron microscopy (TEM) and scanning electron microscopy (SEM) were combined to obtain the surface morphological information. Density functional theory (DFT) calculations were applied to confirm the experimental results and to suggest plausible reaction mechanisms. Other complementary techniques for these projects also include nuclear magnetic resonance (NMR) spectroscopy to identify the chemical species on the surface and charge-carrier lifetime measurements to evaluate the electronic property of C60-modified silicon surface.

  13. Passivation of metal surface states: microscopic origin for uniform monolayer graphene by low temperature chemical vapor deposition.

    Science.gov (United States)

    Jeon, Insu; Yang, Heejun; Lee, Sung-Hoon; Heo, Jinseong; Seo, David H; Shin, Jaikwang; Chung, U-In; Kim, Zheong Gou; Chung, Hyun-Jong; Seo, Sunae

    2011-03-22

    Scanning tunneling microscopy (STM) and density functional theory (DFT) calculations were used to investigate the surface morphology and electronic structure of graphene synthesized on Cu by low temperature chemical vapor deposition (CVD). Periodic line patterns originating from the arrangements of carbon atoms on the Cu surface passivate the interaction between metal substrate and graphene, resulting in flawless inherent graphene band structure in pristine graphene/Cu. The effective elimination of metal surface states by the passivation is expected to contribute to the growth of monolayer graphene on Cu, which yields highly enhanced uniformity on the wafer scale, making progress toward the commercial application of graphene.

  14. Structure, Chemical Synthesis, and Biosynthesis of Prodiginine Natural Products.

    Science.gov (United States)

    Hu, Dennis X; Withall, David M; Challis, Gregory L; Thomson, Regan J

    2016-07-27

    The prodiginine family of bacterial alkaloids is a diverse set of heterocyclic natural products that have likely been known to man since antiquity. In more recent times, these alkaloids have been discovered to span a wide range of chemical structures that possess a number of interesting biological activities. This review provides a comprehensive overview of research undertaken toward the isolation and structural elucidation of the prodiginine family of natural products. Additionally, research toward chemical synthesis of the prodiginine alkaloids over the last several decades is extensively reviewed. Finally, the current, evidence-based understanding of the various biosynthetic pathways employed by bacteria to produce prodiginine alkaloids is summarized.

  15. Optical monitoring of surface anchoring changes for nematic liquid crystal based chemical and biological sensors

    Science.gov (United States)

    Zou, Yang

    In this dissertation, optically monitoring the surface anchoring changes of liquid crystal (LC) due to the chemical or biological bindings is presented. The deformation of LC director with different anchoring energies is simulated using Finite Element Method and continuum theory of nematic LC. The optical properties of the LC film are simulated using the Finite Difference Time Domain method. First, the interference color method was used to monitor the anchoring change. The calculated and experimental interference colors of liquid crystal films due to the optical retardation of two orthogonal electromagnetic components at different surface anchoring conditions and applied voltages are studied. The calculated colors were converted into sRGB parameters so that the corresponding colors can be displayed on a color computer monitor and printed out on a color printer. A gold micro-structure was fabricated and used to control the optical retardation. Polarizing micrographs were collected and compared with the calculated colors. Second, the influence of a bias voltage on the surface-driven orientational transition of liquid crystals resulted from the weakening anchoring and anchoring transition is analyzed theoretically and experimentally. The same interdigitated Au micro-structure was used in the nematic LC based chemical and biological sensors. With a suitable bias electric field, the process of the weakening anchoring energy and the uniform surface-driven orientational transition due to targeted molecules binding to a functionalized surface were observed optically. Finally, measurement of optical transmission was used to monitor the anchoring change. Polarizing micrographs were collected and compared with simulated textures. Experimental and simulation results both demonstrate the optical method can effectively monitor the surface anchoring change due to the presence of targeted analytes. These results show that these optical techniques are suitable for LC based sensing

  16. Physical and Chemical Behaviors of HCl on Ice Surface: Insights from an XPS and NEXAFS Study

    Science.gov (United States)

    Kong, X.; Waldner, A.; Orlando, F.; Birrer, M.; Artiglia, L.; Ammann, M.; Bartels-Rausch, T.

    2016-12-01

    Ice and snow play active roles for the water cycle, the energy budget of the Earth, and environmental chemistry in the atmosphere and cryosphere. Trace gases can be taken up by ice, and physical and chemical fates of the impurities could modify surface properties significantly and consequently influence atmospheric chemistry and the climate system. However, the understanding of chemical behaviour of impurities on ice surface are very poor, which is largely limited by the difficulties to apply high sensitivity experimental approaches to ambient air conditions, e.g. studies of volatile surfaces, because of the strict requirements of vacuum experimental conditions. In this study, we employed synchrotron-based X-ray photoelectron spectroscopy (XPS) and partial electron yield Near Edge X-ray Absorption Fine Structure (NEXAFS) in a state-of-the-art near-ambient pressure photoelectron (NAPP) spectroscopy end station. The NAPP enables to utilize the surface sensitive experimental methods, XPS and NEXAFS, on volatile surfaces, i.e. ice at temperatures approaching 0°C. XPS and NEXAFS together provide unique information of hydrogen bonding network, dopants surface concentration, dopant depth profile, and acidic dissociation on the surfaces1. Taking the advantages of the highly sensitive techniques, the adsorption, dissociation and depth profile of Hydrogen Chloride (HCl) on ice were studied. In brief, two states of Chloride on ice surface are identified from the adsorbed HCl, and they are featured with different depth profiles along the ice layers. Combining our results and previously reported constants from literatures (e.g. HCl diffusion coefficients in ice)2, a layered kinetic model has been constructed to fit the depth profiles of two states of Chloride. On the other side, pure ice and doped ice are compared for their surface structure change caused by temperature and the presence of HCl, which shows how the strong acid affect the ice surface in turn. 1. Orlando, F., et

  17. On the structure of Si(100) surface

    DEFF Research Database (Denmark)

    Back, Seoin; Schmidt, Johan Albrecht; Ji, Hyunjun

    2013-01-01

    We revisit a dangling theoretical question of whether the surface reconstruction of the Si(100) surface would energetically favor the symmetric or buckled dimers on the intrinsic potential energy surfaces at 0 K. This seemingly simple question is still unanswered definitively since all existing...... of the electron-electron correlation as well as proper multireference wave functions when exploring the extremely delicate potential energy surfaces of the reconstructed Si(100) surface. (C) 2013 AIP Publishing LLC....

  18. Surface plasmon resonance based sensing of different chemical and biological samples using admittance loci method

    Science.gov (United States)

    Brahmachari, Kaushik; Ghosh, Sharmila; Ray, Mina

    2013-06-01

    The admittance loci method plays an important role in the design of multilayer thin film structures. In this paper, admittance loci method has been explored theoretically for sensing of various chemical and biological samples based on surface plasmon resonance (SPR) phenomenon. A dielectric multilayer structure consisting of a Boro silicate glass (BSG) substrate, calcium fluoride (CaF2) and zirconium dioxide (ZrO2) along with different dielectric layers has been investigated. Moreover, admittance loci as well as SPR curves of metal-dielectric multilayer structure consisting of the BSG substrate, gold metal film and various dielectric samples has been simulated in MATLAB environment. To validate the proposed simulation results, calibration curves have also been provided.

  19. Construction of super-hydrophobic iron with a hierarchical surface structure

    Science.gov (United States)

    Yuan, Zhiqing; Bin, Jiping; Wang, Xian; Wang, Menglei; Peng, Chaoyi; Xing, Suli; Xiao, Jiayu; Zeng, Jingcheng; Xiao, Ximei; Fu, Xin

    2014-04-01

    Wettability of an iron surface is crucial for the wide applications of iron in practice. In this work, a hierarchical structure highly similar to that of the underside of a bamboo leaf was constructed on an iron surface via the template method and controllable etching. After modification by stearic acid, the iron surface with hierarchical structure showed excellent water repellency, with an average contact angle of 156° and a sliding angle of 3°. X-ray diffraction (XRD) techniques and Fourier transform infrared spectroscopy (FTIR) are applied to examine the chemical components of an iron surface.

  20. Surface functional group characterization using chemical derivatization X-ray photoelectron spectroscopy (CD-XPS)

    Energy Technology Data Exchange (ETDEWEB)

    Jagst, Eda

    2011-03-18

    Chemical derivatization - X-ray photolectron spectroscopy (CD-XPS) was applied successfully in order to determine different functional groups on thin film surfaces. Different amino group carrying surfaces, prepared by spin coating, self-assembly and plasma polymerization, were successfully investigated by (XPS) and near edge X-ray absorption fine structure (NEXAFS) spectroscopy. Amino groups were derivatized with the widely used primary amino group tags, pentafluorobenzaldehyde (PFB) and 4-(trifluoromethyl)-benzaldehyde (TFBA), prior to analysis. Primary amino group quantification was then carried out according to the spectroscopical data. Self-assembled monolayers (SAMs) of different terminal groups were prepared and investigated with XPS and spectra were compared with reference surfaces. An angle resolved NEXAFS measurement was applied to determine the orientation of SAMs. Plasma polymerized allylamine samples with different duty cycle, power and pressure values were prepared in order to study the effects of external plasma parameters on the primary amino group retention. CD-XPS was used to quantify the amino groups and experiments show, that the milder plasma conditions promote the retention of amino groups originating from the allylamine monomer. An interlaboratory comparison of OH group determination on plasma surfaces of polypropylene treated with oxygen plasma, was studied. The surfaces were investigated with XPS and the [OH] amount on the surfaces was calculated. (orig.)

  1. Solving crystal structures of metal and chemical hydrides

    OpenAIRE

    Cerny, Radovan

    2008-01-01

    The methods of structural characterization of metal and chemical hydrides are reviewed. The existing difficulties and problems are outlined and possible solutions presented. It is shown that powder diffraction, and especially the Direct Space Method, is essential component of hydride research. Crystal structures containing as many as 55 independent atoms (including hydrogen) have been fully characterized using powder diffraction. This is of great importance, because rapid collection of powder...

  2. Surge-Resistant Nanocomposite Enameled Wire Using Silica Nanoparticles with Binary Chemical Compositions on the Surface

    OpenAIRE

    Jeseung Yoo; Yongbeom Kim; Suyong Kwon; Joohyun Lee; Young-Soo Seo

    2015-01-01

    We developed polyesterimide (PEI) nanocomposite enameled wires using surface-modified silica nanoparticles with binary chemical compositions on the surface. The modification was done using silanes assisted by ultrasound, which facilitated high density modification. Two different trimethoxysilanes were chosen for the modification on the basis of resemblance of chemical compositions on the silica surface to PEI varnish. The surface-modified silica was well dispersed in PEI varnish, which was co...

  3. Characterization of Boroaluminosilicate Glass Surface Structures by B k-edge NEXAFS

    Energy Technology Data Exchange (ETDEWEB)

    R Schaut; R Lobello; K Mueller; C Pantano

    2011-12-31

    Techniques traditionally used to characterize bulk glass structure (NMR, IR, etc.) have improved significantly, but none provide direct measurement of local atomic coordination of glass surface species. Here, we used Near-Edge X-ray Absorption Fine Structure (NEXAFS) as a direct measure of atomic structure at multicomponent glass surfaces. Focusing on the local chemical structure of boron, we address technique-related issues of calibration, quantification, and interactions of the beam with the material. We demonstrate that beam-induced adsorption and structural damage can occur within the timeframe of typical measurements. The technique is then applied to the study of various fracture surfaces where it is shown that adsorption and reaction of water with boroaluminosilicate glass surfaces induces structural changes in the local coordination of boron, favoring B{sup IV} species after reaction.

  4. The dynamics and structures of adsorbed surfaces

    International Nuclear Information System (INIS)

    Nielsen, M.; Ellenson, W.D.; McTague, J.P.

    1978-01-01

    This article reviews neutron scattering work performed on films of simple gas atoms and molecules adsorbed primarily on graphite surfaces. Exfoliated graphite substrates such as Grafoil were first used in this kind of measurements about five years ago and new results have been reported at an increasing pace. Elastic neutron diffraction measurements, determining the two-dimensional structural ordering of the adsorbed films, have been performed on layers of N 2 , Ar, H 2 , D 2 , O 2 , Kr, and He. Measurements on layers of larger molecules such as CD 4 and ND 3 have been reported very recently. Inelastic neutron scattering measurements, studying the dynamics of the adsorbed films are only possible in a few especially favourable cases such as 36 Ar and D 2 films, where the coherent phonon scattering cross-sections are very large. In other cases incoherent scattering from hydrogen can give information about e.g. the mobility of molecules such as NH 3 or the internal modes of adsorbed molecules such as C 4 H 10 . Neutron scattering measurements where substrates other than graphite products are used as the adsorbents will not be reviewed here. However, the power of the technique will be demonstrated in an example of H 2 physisorbed to activated alumina and in an example where hydrogen is chemisorbed to Raney nickel. (author)

  5. Fabrication of Porous Silicon Nano structures Chemical Sensor

    International Nuclear Information System (INIS)

    Husairi, M.; Yusop, S.F.M.; Rusop, M.; Abdullah, S.; Husairi, M.; Yusop, S.F.M.; Abdullah, S.

    2011-01-01

    The result shows that when the potassium phosphate diffuses into a pore, the resistance of porous silicon nano structures (PSiN) was decreased drastically at about 81.82 %. It was also found that the resistance became stable at certain point after solution dropped. Resistance (average) of PSiN decrease with increase of chemical solution concentration dropped. (author)

  6. Chemical structures and theoretical models of lean premixed ...

    African Journals Online (AJOL)

    To better understand the chemistry involved in the lean-fuel combustion, the chemical structure of lean premixed propene-oxygen-nitrogen flames stabilized on a flat-flame burner at atmospheric pressure was determined experimentally. The species mole fraction profiles were also computed by the Premix code and three ...

  7. Structural, optical and electrical properties of chemically deposited ...

    Indian Academy of Sciences (India)

    Administrator

    Stoichiometric and nonstoichiometric thin films of copper selenide have been prepared by chemical bath deposition technique at temperature below 60°C on glass substrate. The effect of nonstoichiometry on the optical, electrical and structural properties of the film was studied. The bandgap energy was observed to in-.

  8. Structural, vibrational, NMR, quantum chemical, DNA binding and ...

    Indian Academy of Sciences (India)

    Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes. YUNUS KAYAa,b. aDepartment of Chemistry, Faculty of Arts and Sciences, Uludag University, 16059 Bursa, Turkey. bDepartment of Chemistry, Faculty of Natural Sciences, Architecture, and Engineering, ...

  9. Quantum chemical investigation on structures and energetics of ...

    Indian Academy of Sciences (India)

    The present work deals with a systematic study on WF species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF species up to = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species ...

  10. Influence of chemical structures on biodegradation of azo dyes by ...

    African Journals Online (AJOL)

    Influence of chemical structures on biodegradation of azo dyes by Pseudomonas sp. NA Oranusi, CJ Ogugbue. Abstract. No Abstract. Global Journal of Environmental Sciences Vol. 5(1) 2006: 19-25. Full Text: EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT · DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT.

  11. Lincosamides: Chemical structure, biosynthesis, mechanism of action, resistance, and applications

    Czech Academy of Sciences Publication Activity Database

    Spížek, Jaroslav; Řezanka, Tomáš

    2017-01-01

    Roč. 133, June 1 SI (2017), s. 20-28 ISSN 0006-2952 Institutional support: RVO:61388971 Keywords : Lincosamides * Chemical structure * Biosynthesis and mechanism of action Subject RIV: EE - Microbiology, Virology OBOR OECD: Microbiology Impact factor: 4.581, year: 2016

  12. Cuticle Structure in Relation to Chemical Composition: Re-assessing the Prevailing Model.

    Science.gov (United States)

    Fernández, Victoria; Guzmán-Delgado, Paula; Graça, José; Santos, Sara; Gil, Luis

    2016-01-01

    The surface of most aerial plant organs is covered with a cuticle that provides protection against multiple stress factors including dehydration. Interest on the nature of this external layer dates back to the beginning of the 19th century and since then, several studies facilitated a better understanding of cuticular chemical composition and structure. The prevailing undertanding of the cuticle as a lipidic, hydrophobic layer which is independent from the epidermal cell wall underneath stems from the concept developed by Brongniart and von Mohl during the first half of the 19th century. Such early investigations on plant cuticles attempted to link chemical composition and structure with the existing technologies, and have not been directly challenged for decades. Beginning with a historical overview about the development of cuticular studies, this review is aimed at critically assessing the information available on cuticle chemical composition and structure, considering studies performed with cuticles and isolated cuticular chemical components. The concept of the cuticle as a lipid layer independent from the cell wall is subsequently challenged, based on the existing literature, and on new findings pointing toward the cell wall nature of this layer, also providing examples of different leaf cuticle structures. Finally, the need for a re-assessment of the chemical and structural nature of the plant cuticle is highlighted, considering its cell wall nature and variability among organs, species, developmental stages, and biotic and abiotic factors during plant growth.

  13. Surface functionalization of solid state ultra-high molecular weight polyethylene through chemical grafting

    Science.gov (United States)

    Sherazi, Tauqir A.; Rehman, Tayyiba; Naqvi, Syed Ali Raza; Shaikh, Ahson Jabbar; Shahzad, Sohail Anjum; Abbas, Ghazanfar; Raza, Rizwan; Waseem, Amir

    2015-12-01

    The surface of ultra-high molecular weight polyethylene (UHMWPE) powder was functionalized with styrene using chemical grafting technique. The grafting process was initiated through radical generation on base polymer matrix in the solid state by sodium thiosulfate, while peroxides formed at radical sites during this process were dissociated by ceric ammonium nitrate. Various factors were optimized and reasonably high level of monomer grafting was achieved, i.e., 15.6%. The effect of different acids as additive and divinyl benzene (DVB) as a cross-linking agent was also studied. Post-grafting sulfonation was conducted to introduce the ionic moieties to the grafted polymer. Ion-exchange capacity (IEC) was measured experimentally and is found to be 1.04 meq g-1, which is in close agreement with the theoretical IEC values. The chemical structure of grafted and functionalized polymer was characterized by attenuated total reflection infrared spectroscopy (ATR-FTIR) and thermal properties were investigated by thermo gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Thermal analysis depicts that the presence of radicals on the polymer chain accelerates the thermal decomposition process. The results signify that the chemical grafting is an effective tool for substantial surface modification and subsequent functionalization of polyethylene.

  14. Chemical processes at the surface of various clays on acid-base titration

    International Nuclear Information System (INIS)

    Park, K. K.; Park, Y. S.; Jung, E. C.

    2010-01-01

    The chemical reaction of radionuclides at the interface between groundwater and geological mineral is an important process determining their retardation of transport through groundwater flow in a nuclear waste disposal. Clay minerals are major components of soil and argillaceous rock, and some of them are considered to be important base materials in the design of high-level nuclear waste repository due to their large swelling, low-permeability, large surface area, and strong and large sorption of radionuclides. Clay materials are phyllosilicates containing accessory minerals such as metal oxides, hydroxides, oxyhydroxides. Their structures are condensed 1:1 or 2:1 layers of tetrahedral SiO 3/2 OH and octahedral Al(OH) 6/2 sheets. An accurate knowledge about the properties of clay surface is required as a parameter for a long-term estimation of radionuclide retardation effects. Electric surface charge is a primary property determining ion exchange and surface complexation of radionuclides on its surface. The sources of electric surface charge are a permanent structural negative charge on a basal plane and a dissociable charge at an edge surface. Investigation of proton sorption is a prerequisite to the understanding of radionuclide sorption. The reactions on a permanently charged site and on an edge site are measured by an electrokinetic measurement and by potentiometric titration, respectively. However, side reactions such as complexation, proton/cation exchange, dissolution, hydrolysis, precipitation and re adsorption, and the reaction of secondary minerals hinder an experimental measurement of accurate acid-base properties. This presentation describes the pH change on dispersing various clays in water and adding acid, base or Eu(III) ion to these solutions, and the effect of Eu(III) ion on acid-base titration of clay solutions

  15. Electronic structure and band alignment of 9,10-phenanthrenequinone passivated silicon surfaces

    Science.gov (United States)

    Avasthi, Sushobhan; Qi, Yabing; Vertelov, Grigory K.; Schwartz, Jeffrey; Kahn, Antoine; Sturm, James C.

    2011-07-01

    In this work we demonstrate that the room-temperature deposition of the organic molecule 9,10-phenanthrenequinone (PQ) reduces the surface defect density of the silicon (100) surface by chemically bonding to the surface dangling bonds. Using various spectroscopic measurements we have investigated the electronic structure and band alignment properties of the PQ/Si interface. The band-bending at the PQ-passivated silicon surface is negligible for both n- and p-type substrates, demonstrating a low density of surface defects. Finally we show that PQ forms a semiconducting wide-bandgap type-I heterojunction with silicon.

  16. Structural and chemical transformations in SnS thin films used in chemically deposited photovoltaic cells

    International Nuclear Information System (INIS)

    Avellaneda, David; Delgado, Guadalupe; Nair, M.T.S.; Nair, P.K.

    2007-01-01

    Chemically deposited SnS thin films possess p-type electrical conductivity. We report a photovoltaic structure: SnO 2 :F-CdS-SnS-(CuS)-silver print, with V oc > 300 mV and J sc up to 5 mA/cm 2 under 850 W/m 2 tungsten halogen illumination. Here, SnO 2 :F is a commercial spray-CVD (Pilkington TEC-8) coating, and the rest deposited from different chemical baths: CdS (80 nm) at 333 K, SnS (450 nm) and CuS (80 nm) at 293-303 K. The structure may be heated in nitrogen at 573 K, before applying the silver print. The photovoltaic behavior of the structure varies with heating: V oc ∼ 400 mV and J sc 2 , when heated at 423 K in air, but V oc decreases and J sc increases when heated at higher temperatures. These photovoltaic structures have been found to be stable over a period extending over one year by now. The overall cost of materials, simplicity of the deposition process, and possibility of easily varying the parameters to improve the cell characteristics inspire further work. Here we report two different baths for the deposition of SnS thin films of about 500 nm by chemical deposition. There is a considerable difference in the nature of growth, crystalline structure and chemical stability of these films under air-heating at 623-823 K or while heating SnS-CuS layers, evidenced in XRF and grazing incidence angle XRD studies. Heating of SnS-CuS films results in the formation of SnS-Cu x SnS y . 'All-chemically deposited photovoltaic structures' involving these materials are presented

  17. Modeling laser-induced periodic surface structures: an electromagnetic approach

    NARCIS (Netherlands)

    Skolski, J.Z.P.

    2014-01-01

    This thesis presents and discusses laser-induced periodic surface structures (LIPSSs), as well as a model explaining their formation. LIPSSs are regular wavy surface structures with dimensions usually in the submicrometer range, which can develop on the surface of many materials exposed to laser

  18. Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

    Science.gov (United States)

    Rzepa, Henry S.

    2016-01-01

    Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding…

  19. Influence of Chemical Surface Modification of Woven Fabrics on Ballistic and Stab Protection of Multilayer Packets

    Directory of Open Access Journals (Sweden)

    Diana GRINEVIČIŪTĖ

    2014-06-01

    Full Text Available In order to achieve enhanced protective and wear (flexibility, less bulkiness properties of ballistic and stab protecting panels the investigation of chemical surface modification of woven p-aramid fabrics was performed applying different chemical composition shear thickening fluid (STF which improves friction inside fabric structure. For the chemical treatment silicic acid and acrylic dispersion water solutions were used and influence of their different concentrations on panels’ protective properties were investigated. Results of ballistic tests of multilayer protective panel have revealed that shear thickening effect was negligible when shooting at high energy range (E > 440 J. Determination of stab resistance of p-aramid panels has shown that different chemical composition of STFs had different influence on protective properties of the panels. Application of low concentrations of silicic acid determined higher stab resistance values comparing to higher concentrations of acrylic dispersion water solutions. At this stage of research stab tests results as ballistic ones determined that STF application for multilayer p-aramid fabrics protective panels is more efficient at low strike energy levels. DOI: http://dx.doi.org/10.5755/j01.ms.20.2.3138

  20. The structure and properties of fluorite crystal surfaces

    OpenAIRE

    Tasker, P.

    1980-01-01

    The surface energies, tensions and structure of the (111) and (110) surfaces of CaF2, SrF2, BaF2 and UO2, ThO2, PrO2, PuO2, CeO2 have been calculated using an ionic shell model. The surface energies for the natural cleavage plane (111) are compared with the available experimental data and agree well. The surface tensions indicate a compressive stress in both surfaces. The surface structures show increasing relaxation with increasing ion size and the rumpling of the (110) surface indicates a q...

  1. Nanoscale fabrication and characterization of chemically modified silicon surfaces using conductive atomic force microscopy in liquids

    Science.gov (United States)

    Kinser, Christopher Reagan

    This dissertation examines the modification and characterization of hydrogen-terminated silicon surfaces in organic liquids. Conductive atomic force microscope (cAFM) lithography is used to fabricate structures with sub-100 nm line width on H:Si(111) in n-alkanes, 1-alkenes, and 1-alkanes. Nanopatterning is accomplished by applying a positive (n-alkanes and 1-alkenes) or a negative (1-alkanes) voltage pulse to the silicon substrate with the cAFM tip connected to ground. The chemical and kinetic behavior of the patterned features is characterized using AFM, lateral force microscopy, time-of-flight secondary ion mass spectroscopy (TOF SIMS), and chemical etching. Features patterned in hexadecane, 1-octadecene, and undecylenic acid methyl ester exhibited chemical and kinetic behavior consistent with AFM field induced oxidation. The oxide features are formed due to capillary condensation of a water meniscus at the AFM tip-sample junction. A space-charge limited growth model is proposed to explain the observed growth kinetics. Surface modifications produced in the presence of neat 1-dodecyne and 1-octadecyne exhibited a reduced lateral force compared to the background H:Si(111) substrate and were resistant to a hydrofluoric acid etch, characteristics which indicate that the patterned features are not due to field induced oxidation and which are consistent with the presence of the methyl-terminated 1-alkyne bound directly to the silicon surface through silicon-carbon bonds. In addition to the cAFM patterned surfaces, full monolayers of undecylenic acid methyl ester (SAM-1) and undec-10-enoic acid 2-bromoethyl ester (SAM-2) were grown on H:Si(111) substrates using ultraviolet light. The structure and chemistry of the monolayers were characterized using AFM, TOF SIMS, X-ray photoelectron spectroscopy (XPS), X-ray reflectivity (XRR), X-ray standing waves (XSW), and X-ray fluorescence (XRF). These combined analyses provide evidence that SAM-1 and SAM-2 form dense monolayers

  2. Robust superhydrophobic needle-like nanostructured ZnO surfaces prepared without post chemical-treatment

    Science.gov (United States)

    Velayi, Elmira; Norouzbeigi, Reza

    2017-12-01

    Robust superhydrophobic ZnO surfaces with micro/nano hybrid hierarchical structures were synthesized on the stainless steel mesh by a facile single-step chemical bath deposition (CBD) method without using further low surface energy materials. The Taguchi L16 experimental design was applied to evaluate the effects of reaction time, type and concentration of the additive, type of the chelating agent, and the molar ratio of the chelating agent to the initial zinc (II) ions. The prepared sample at the optimal conditions exhibited a sustainable and time-independent superhydrophobic behavior with the water contact angle (WCA) of 162.8° ± 2.5° and contact angle hysteresis (CAH) of 1.8° ± 0.5°. The XRD, SEM, TEM and FTIR analyses were used to characterize the prepared samples. Surface characterization using scanning electron microscopy (SEM) indicated accumulation of micro/nano branched ZnO needles on the substrate with the average diameters of ∼85 nm. After 20 abrasion cycles the optimum sample indicated an excellent mechanical robustness via exposure to the pressure of 4.7 kPa. A suitable chemical resistance to the acidic and basic droplets with the pH range of 4 and 9 was observed.

  3. Differentiation of chemical reaction activity of various carbon nanotubes using redox potential: Classification by physical and chemical structures.

    Science.gov (United States)

    Tsuruoka, Shuji; Matsumoto, Hidetoshi; Castranova, Vincent; Porter, Dale W; Yanagisawa, Takashi; Saito, Naoto; Kobayashi, Shinsuke; Endo, Morinobu

    2015-12-01

    The present study systematically examined the kinetics of a hydroxyl radical scavenging reaction of various carbon nanotubes (CNTs) including double-walled and multi-walled carbon nanotubes (DWCNTs and MWCNTs), and carbon nano peapods (AuCl 3 @DWCNT). The theoretical model that we recently proposed based on the redox potential of CNTs was used to analyze the experimental results. The reaction kinetics for DWCNTs and thin MWCNTs agreed well with the theoretical model and was consistent with each other. On the other hand, thin and thick MWCNTs behaved differently, which was consistent with the theory. Additionally, surface morphology of CNTs substantially influenced the reaction kinetics, while the doped particles in the center hollow parts of CNTs (AuCl 3 @DWCNT) shifted the redox potential in a different direction. These findings make it possible to predict the chemical and biological reactivity of CNTs based on the structural and chemical nature and their influence on the redox potential.

  4. Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles

    DEFF Research Database (Denmark)

    Reimers, Jeffrey R.; Ford, Michael J.; Marcuccio, Sebastian M.

    2017-01-01

    to understand their structural, chemical and spectroscopic properties. In turn, such knowledge opens pathways to new chemical entities and innovative nanotechnological devices. Such experimentation is complemented by modern theory, and presented here is a broad overview of computational methods appropriate...

  5. Chemical treatment of zinc surface and its corrosion inhibition studies

    Indian Academy of Sciences (India)

    WINTEC

    elements are capable of forming thin film or molecular layers on the metal surface (Abdel Aal et al 1983; Lakhan. Jha et al 1991; Maja et al 1993; Rajappa and .... solution at 298 K. The surface contained small cavities, which are distributed over the entire surface and a needle- like deposit (corrosion product) was observed.

  6. Neutron diffraction studies of chemical structure and interaction

    International Nuclear Information System (INIS)

    Lehmann, M.S.

    1985-01-01

    The analysis of chemical structure, using neutron crystallography, is reviewed. First the various aspects of neutron diffraction are discussed and special advantages are outlined. Then various themes within the study of three-dimensional crystalline material are treated. The most traditional of these, the location of light atoms in structures, is shown to remain important, and likewise high-precision work still gives much new information. Within the last decade powder analysis has become a tool in chemical analysis. This is partly due to developments in monochromator technology, computer applications and large area detectors. For very similar reasons studies of materials in real time and under extreme conditions are becoming frequent. We therefore observe both a continuing use of traditional neutron crystallographic techniques, and a growth of new methods and areas which depend on instrumental developments. With the advent of new sources and larger detector systems, further advances can thus be expected in the application of neutrons in structural chemistry. (author)

  7. Structure activity relationships to assess new chemicals under TSCA

    Energy Technology Data Exchange (ETDEWEB)

    Auletta, A.E. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    Under Section 5 of the Toxic Substances Control Act (TSCA), manufacturers must notify the US Environmental Protection Agency (EPA) 90 days before manufacturing, processing, or importing a new chemical substance. This is referred to as a premanufacture notice (PMN). The PMN must contain certain information including chemical identity, production volume, proposed uses, estimates of exposure and release, and any health or environmental test data that are available to the submitter. Because there is no explicit statutory authority that requires testing of new chemicals prior to their entry into the market, most PMNs are submitted with little or no data. As a result, EPA has developed special techniques for hazard assessment of PMN chemicals. These include (1) evaluation of available data on the chemical itself, (2) evaluation of data on analogues of the PMN, or evaluation of data on metabolites or analogues of metabolites of the PMN, (3) use of quantitative structure activity relationships (QSARs), and (4) knowledge and judgement of scientific assessors in the interpretation and integration of the information developed in the course of the assessment. This approach to evaluating potential hazards of new chemicals is used to identify those that are most in need of addition review of further testing. It should not be viewed as a replacement for testing. 4 tabs.

  8. Chemical and structural characterization of natural phosphate of Hahotoe (Togo

    Directory of Open Access Journals (Sweden)

    Jean Louis Lacout

    2003-12-01

    Full Text Available Chemical and structural characterizations of natural phosphates of Hahotoe (Togo have been performed. From chemical analysis and FTIR study, it can be concluded that the material is carbonated fluoroapatite with poor substitution of calcium by cadmium and manganese. From these results, the molecular formula proposed is: Ca9.925Cd0.004Mn0.013[(PO45.886 (CO30.113]F2.Powder X-ray diffraction fitting results confirm that compound belongs to the apatite family crystallising in the hexagonal system, space group P63/m. The cell parameters are: a = 9.3547(5 Å; c = 6.8929(4 Å.

  9. Temporal Control over Transient Chemical Systems using Structurally Diverse Chemical Fuels.

    Science.gov (United States)

    Chen, Jack L-Y; Maiti, Subhabrata; Fortunati, Ilaria; Ferrante, Camilla; Prins, Leonard J

    2017-08-25

    The next generation of adaptive, intelligent chemical systems will rely on a continuous supply of energy to maintain the functional state. Such systems will require chemical methodology that provides precise control over the energy dissipation process, and thus, the lifetime of the transiently activated function. This manuscript reports on the use of structurally diverse chemical fuels to control the lifetime of two different systems under dissipative conditions: transient signal generation and the transient formation of self-assembled aggregates. The energy stored in the fuels is dissipated at different rates by an enzyme, which installs a dependence of the lifetime of the active system on the chemical structure of the fuel. In the case of transient signal generation, it is shown that different chemical fuels can be used to generate a vast range of signal profiles, allowing temporal control over two orders of magnitude. Regarding self-assembly under dissipative conditions, the ability to control the lifetime using different fuels turns out to be particularly important as stable aggregates are formed only at well-defined surfactant/fuel ratios, meaning that temporal control cannot be achieved by simply changing the fuel concentration. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs

  11. The atomic surface structure of SrTiO3 (001) studied with synchrotron X-rays

    NARCIS (Netherlands)

    Vonk, V.; Konings, S.; van Hummel, G.J.; Harkema, Sybolt; Graafsma, H

    2005-01-01

    The atomic surface structure of single terminated SrTiO3(0 0 1) (1 × 1) is investigated employing surface X-ray diffraction. In order to obtain these surfaces a special treatment is needed consisting of chemical etching and annealing. Since this is done in an aqueous and subsequently oxygen

  12. Computational analysis of RNA structures with chemical probing data.

    Science.gov (United States)

    Ge, Ping; Zhang, Shaojie

    2015-06-01

    RNAs play various roles, not only as the genetic codes to synthesize proteins, but also as the direct participants of biological functions determined by their underlying high-order structures. Although many computational methods have been proposed for analyzing RNA structures, their accuracy and efficiency are limited, especially when applied to the large RNAs and the genome-wide data sets. Recently, advances in parallel sequencing and high-throughput chemical probing technologies have prompted the development of numerous new algorithms, which can incorporate the auxiliary structural information obtained from those experiments. Their potential has been revealed by the secondary structure prediction of ribosomal RNAs and the genome-wide ncRNA function annotation. In this review, the existing probing-directed computational methods for RNA secondary and tertiary structure analysis are discussed. Copyright © 2015 Elsevier Inc. All rights reserved.

  13. Applications of the Cambridge Structural Database in chemical education.

    Science.gov (United States)

    Battle, Gary M; Ferrence, Gregory M; Allen, Frank H

    2010-10-01

    The Cambridge Structural Database (CSD) is a vast and ever growing compendium of accurate three-dimensional structures that has massive chemical diversity across organic and metal-organic compounds. For these reasons, the CSD is finding significant uses in chemical education, and these applications are reviewed. As part of the teaching initiative of the Cambridge Crystallographic Data Centre (CCDC), a teaching subset of more than 500 CSD structures has been created that illustrate key chemical concepts, and a number of teaching modules have been devised that make use of this subset in a teaching environment. All of this material is freely available from the CCDC website, and the subset can be freely viewed and interrogated using WebCSD, an internet application for searching and displaying CSD information content. In some cases, however, the complete CSD System is required for specific educational applications, and some examples of these more extensive teaching modules are also discussed. The educational value of visualizing real three-dimensional structures, and of handling real experimental results, is stressed throughout.

  14. Geochemistry at the earth's surface. Movement of chemical elements

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Andreas [Karlsruher Institut fuer Technologie (KIT), Eggenstein-Leopoldshafen (Germany). Institut fuer Nukleare Entsorgung; Velde, Bruce D. [Ecole Normale Superieure, 75 - Paris (France). Lab. de Geologie

    2014-07-01

    Geochemistry at the surface of the earth is dominated by two somewhat antagonistic forces: chemical reactions which attempt to attain a steady state (equilibrium) and geological movement of materials in time and space which changes the parameters that control chemical equilibrium. Another aspect that is extremely important to earth surface geochemistry is the effect of plants on the chemical and physical stability of materials (soils). Plant systems in fact work against the normal chemical changes (loss of silica, potassium, etc.) and the normal physical changes (stabilizing fine grained materials (clays) in the surface zones to avoid erosion). Biological effects are clearly seen in redox effects in the various parts of the earth surface movement cycle; soil formation, stream transport, sedimentation. This book attempts to outline these different parameters and their interactions as they affect earth surface geochemistry in order to give a better understanding of movement and accumulation of elements at the surface of the earth.

  15. Automated detection of structural alerts (chemical fragments in (ecotoxicology

    Directory of Open Access Journals (Sweden)

    Ronan Bureau

    2013-02-01

    Full Text Available This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (ecotoxicological endpoints. These structural alerts correspond to one of the most interesting approach of in silico toxicology due to their direct link with specific toxicological mechanisms. A number of expert systems are already available but, since the first work in this field which considered a binomial distribution of chemical fragments between two datasets, new data miners were developed and applied with success in chemoinformatics. The frequency of a chemical fragment in a dataset is often at the core of the process for the definition of its toxicological relevance. However, recent progresses in data mining provide new insights into the automated discovery of new rules. Particularly, this review highlights the notion of Emerging Patterns that can capture contrasts between classes of data.

  16. AUTOMATED DETECTION OF STRUCTURAL ALERTS (CHEMICAL FRAGMENTS IN (ECOTOXICOLOGY

    Directory of Open Access Journals (Sweden)

    Alban Lepailleur

    2013-02-01

    Full Text Available This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (ecotoxicological endpoints. These structural alerts correspond to one of the most interesting approach of in silico toxicology due to their direct link with specific toxicological mechanisms. A number of expert systems are already available but, since the first work in this field which considered a binomial distribution of chemical fragments between two datasets, new data miners were developed and applied with success in chemoinformatics. The frequency of a chemical fragment in a dataset is often at the core of the process for the definition of its toxicological relevance. However, recent progresses in data mining provide new insights into the automated discovery of new rules. Particularly, this review highlights the notion of Emerging Patterns that can capture contrasts between classes of data.

  17. Effects of aluminium surface morphology and chemical modification on wettability

    DEFF Research Database (Denmark)

    Rahimi, Maral; Fojan, Peter; Gurevich, Leonid

    2014-01-01

    of a monolayer of fluorinated silane, and a combination of those. The effect of these surface modification techniques on roughness and wettability of the aluminium surfaces was elucidated by ellipsometry, contact angle measurements and atomic force microscopy. We demonstrated that by employing different types...... of surface modifications the contact angle of water droplets on aluminium samples can be varied from 12° to more than 120°. A crossover from Cassie–Baxter to Wenzel regime upon changing the surface roughness was also observed....

  18. Adjustment of surface chemical and physical properties with functionalized polymers to control cell adhesion

    Science.gov (United States)

    Zhou, Zhaoli

    Cell-surface interaction is crucial in many cellular functions such as movement, growth, differentiation, proliferation and survival. In the present work, we have developed several strategies to design and prepare synthetic polymeric materials with selected cues to control cell attachment. To promote neuronal cell adhesion on the surfaces, biocompatible, non-adhesive PEG-based materials were modified with neurotransmitter acetylcholine functionalities to produce hydrogels with a range of porous structures, swollen states, and mechanical strengths. Mice hippocampal cells cultured on the hydrogels showed differences in number, length of processes and exhibited different survival rates, thereby highlighting the importance of chemical composition and structure in biomaterials. Similar strategies were used to prepare polymer brushes to assess how topographical cues influence neuronal cell behaviors. The brushes were prepared using the "grown from" method through surface-initiated atom transfer radical polymerization (SI-ATRP) reactions and further patterned via UV photolithography. Protein absorption tests and hippocampal neuronal cell culture of the brush patterns showed that both protein and neuronal cells can adhere to the patterns and therefore can be guided by the patterns at certain length scales. We also prepared functional polymers to discourage attachment of undesirable cells on the surfaces. For example, we synthesized PEG-perfluorinated alkyl amphiphilic surfactants to modify polystyrene-block-poly(ethylene-ran-butylene)- block-polyisoprene (SEBI or K3) triblock copolymers for marine antifouling/fouling release surface coatings. Initial results showed that the polymer coated surfaces can facilitate removal of Ulva sporelings on the surfaces. In addition, we prepared both bioactive and dual functional biopassive/bioactive antimicrobial coatings based on SEBI polymers. Incubating the polymer coated surfaces with gram-positive bacteria (S. aureus), gram

  19. Microbes and associated soluble and volatile chemicals on periodically wet household surfaces

    OpenAIRE

    Adams, Rachel I.; Lymperopoulou, Despoina S.; Misztal, Pawel K.; De Cassia Pessotti, Rita; Behie, Scott W.; Tian, Yilin; Goldstein, Allen H.; Lindow, Steven E.; Nazaroff, William W.; Taylor, John W.; Traxler, Matt F.; Bruns, Thomas D.

    2017-01-01

    Background Microorganisms influence the chemical milieu of their environment, and chemical metabolites can affect ecological processes. In built environments, where people spend the majority of their time, very little is known about how surface-borne microorganisms influence the chemistry of the indoor spaces. Here, we applied multidisciplinary approaches to investigate aspects of chemical microbiology in a house. Methods We characterized the microbial and chemical composition of two common a...

  20. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  1. Biomass Chars: The Effects of Pyrolysis Conditions on Their Morphology, Structure, Chemical Properties and Reactivity

    Directory of Open Access Journals (Sweden)

    Chamseddine Guizani

    2017-06-01

    Full Text Available Solid char is a product of biomass pyrolysis. It contains a high proportion of carbon, and lower contents of H, O and minerals. This char can have different valorization pathways such as combustion for heat and power, gasification for Syngas production, activation for adsorption applications, or use as a soil amendment. The optimal recovery pathway of the char depends highly on its physical and chemical characteristics. In this study, different chars were prepared from beech wood particles under various pyrolysis operating conditions in an entrained flow reactor (500–1400 °C. Their structural, morphological, surface chemistry properties, as well as their chemical compositions, were determined using different analytical techniques, including elementary analysis, Scanning Electronic Microscopy (SEM coupled with an energy dispersive X-ray spectrometer (EDX, Fourier Transform Infra-Red spectroscopy (FTIR, and Raman Spectroscopy. The biomass char reactivity was evaluated in air using thermogravimetric analysis (TGA. The yield, chemical composition, surface chemistry, structure, morphology and reactivity of the chars were highly affected by the pyrolysis temperature. In addition, some of these properties related to the char structure and chemical composition were found to be correlated to the char reactivity.

  2. Carotenoids Database: structures, chemical fingerprints and distribution among organisms.

    Science.gov (United States)

    Yabuzaki, Junko

    2017-01-01

    To promote understanding of how organisms are related via carotenoids, either evolutionarily or symbiotically, or in food chains through natural histories, we built the Carotenoids Database. This provides chemical information on 1117 natural carotenoids with 683 source organisms. For extracting organisms closely related through the biosynthesis of carotenoids, we offer a new similarity search system 'Search similar carotenoids' using our original chemical fingerprint 'Carotenoid DB Chemical Fingerprints'. These Carotenoid DB Chemical Fingerprints describe the chemical substructure and the modification details based upon International Union of Pure and Applied Chemistry (IUPAC) semi-systematic names of the carotenoids. The fingerprints also allow (i) easier prediction of six biological functions of carotenoids: provitamin A, membrane stabilizers, odorous substances, allelochemicals, antiproliferative activity and reverse MDR activity against cancer cells, (ii) easier classification of carotenoid structures, (iii) partial and exact structure searching and (iv) easier extraction of structural isomers and stereoisomers. We believe this to be the first attempt to establish fingerprints using the IUPAC semi-systematic names. For extracting close profiled organisms, we provide a new tool 'Search similar profiled organisms'. Our current statistics show some insights into natural history: carotenoids seem to have been spread largely by bacteria, as they produce C30, C40, C45 and C50 carotenoids, with the widest range of end groups, and they share a small portion of C40 carotenoids with eukaryotes. Archaea share an even smaller portion with eukaryotes. Eukaryotes then have evolved a considerable variety of C40 carotenoids. Considering carotenoids, eukaryotes seem more closely related to bacteria than to archaea aside from 16S rRNA lineage analysis. : http://carotenoiddb.jp. © The Author(s) 2017. Published by Oxford University Press.

  3. Chemical modification of citrus pectin: Structural, physical and rheologial implications.

    Science.gov (United States)

    Fracasso, Aline Francielle; Perussello, Camila Augusto; Carpiné, Danielle; Petkowicz, Carmen Lúcia de Oliveira; Haminiuk, Charles Windson Isidoro

    2018-04-01

    The present study aimed to investigate the physical, structural and rheological modifications caused by the chemical modification process of citrus pectin. Therefore, three commercial citrus pectins with different degree of esterification were chemically modified by sequential alkali and acidic hydrolytic process to produce modified citrus pectins (MCP) with special properties. The molar mass (M w ), degree of esterification (DE), monosaccharide composition, 13 C NMR spectra, homogeneity, morphology (SEM) and rheological behavior of both native and modified citrus pectins (MCP) were investigated. The chemical modification reduced the acid uronic content (up to 28.3%) and molar mass (up to 29.98%), however, showed little influence on the degree of esterification of native pectins. Modified citrus pectins presented higher amounts of neutral monosaccharides, mainly galactose, arabinose and rhamnose, typical of the Ramnogalacturonana-I (RG-I) region. Rheological tests indicated that the native and modified citrus pectins presented pseudoplastic behavior, however, the MCP samples were less viscous, compared to the native ones. Modified samples presented better dissolution in water and less strong gels, with good stability during oscillatory shearing at 25°C. This study aims to better understand the implications that chemical modifications may impose on the structure of citrus pectins. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Surface chemical study on the covalent attachment of hydroxypropyltrimethyl ammonium chloride chitosan to titanium surfaces

    Science.gov (United States)

    Xu, Xiaofen; Wang, Ling; Guo, Shengrong; Lei, Lei; Tang, Tingting

    2011-10-01

    An anti-microbial and bioactive coating could not only reduce the probability of infection related to titanium implants but also support the growth of surrounding osteogenic cells. Our previous study has showed that hydroxypropyltrimethyl ammonium chloride chitosan (HACC) with a DS (degrees of substitution) of 18% had improved solubility and significantly higher antibacterial activities against three bacteria which were usually associated with infections in orthopaedics. In the current study, HACC with a DS of 18% coating was bonded to titanium surface by a three-step process. The titanium surface after each individual reaction step was analyzed by X-ray photoelectron spectroscopy (XPS) and attenuated total reflection (ATR) of Fourier-transformed infrared (FT-IR) spectroscopy. The XPS results demonstrated that there were great changes in the atomic ratios of C/Ti, O/Ti, and N/Ti after each reaction step. The XPS high resolution and corresponding devolution spectra of carbon, oxygen, nitrogen, and titanium were also in good coordination with the anticipated reaction steps. Additionally, the absorption bands around 3365 cm -1 (-OH vibration), 1664 cm -1 (Amide I), 1165 cm -1 ( νas, C-O-C bridge), and the broad absorption bands between 958 cm -1 and 1155 cm -1 (skeletal vibrations involving the C-O stretching of saccharide structure of HACC) verified that HACC was successfully attached to titanium surface.

  5. Surface chemical study on the covalent attachment of hydroxypropyltrimethyl ammonium chloride chitosan to titanium surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Xu Xiaofen; Wang Ling [School of Pharmacy, Shanghai Jiao Tong University, 800 Dong-chuan Road, Shanghai 200240 (China); Guo Shengrong, E-mail: srguo@sjtu.edu.cn [School of Pharmacy, Shanghai Jiao Tong University, 800 Dong-chuan Road, Shanghai 200240 (China); Lei Lei [School of Pharmacy, Shanghai Jiao Tong University, 800 Dong-chuan Road, Shanghai 200240 (China); Tang Tingting, E-mail: tingtingtang@hotmail.com [Shanghai Key Laboratory of Orthopedic Implant, Department of Orthopedic Surgery, Shanghai Ninth People' s Hospital, Shanghai Jiaotong University School of Medicine (China)

    2011-10-01

    An anti-microbial and bioactive coating could not only reduce the probability of infection related to titanium implants but also support the growth of surrounding osteogenic cells. Our previous study has showed that hydroxypropyltrimethyl ammonium chloride chitosan (HACC) with a DS (degrees of substitution) of 18% had improved solubility and significantly higher antibacterial activities against three bacteria which were usually associated with infections in orthopaedics. In the current study, HACC with a DS of 18% coating was bonded to titanium surface by a three-step process. The titanium surface after each individual reaction step was analyzed by X-ray photoelectron spectroscopy (XPS) and attenuated total reflection (ATR) of Fourier-transformed infrared (FT-IR) spectroscopy. The XPS results demonstrated that there were great changes in the atomic ratios of C/Ti, O/Ti, and N/Ti after each reaction step. The XPS high resolution and corresponding devolution spectra of carbon, oxygen, nitrogen, and titanium were also in good coordination with the anticipated reaction steps. Additionally, the absorption bands around 3365 cm{sup -1} (-OH vibration), 1664 cm{sup -1} (Amide I), 1165 cm{sup -1} ({nu}{sub as}, C-O-C bridge), and the broad absorption bands between 958 cm{sup -1} and 1155 cm{sup -1} (skeletal vibrations involving the C-O stretching of saccharide structure of HACC) verified that HACC was successfully attached to titanium surface.

  6. Alignment of liquid crystals : on geometrically and chemically modified surfaces

    NARCIS (Netherlands)

    Zhang, J.

    2013-01-01

    This thesis consists of two main parts. The first part describes a new model to explain the complex role of surface materials and surface geometry in the liquid crystal (LC) alignment, which has been a subject of intensive debate over the last 40 years. The second part presents a potentially cost

  7. Performing chemical reactions in virtual capillary of surface tension ...

    Indian Academy of Sciences (India)

    The flow paths were fabricated by making parallel lines using permanent marker pen ink or other polymer on glass surfaces. Two mirror image patterned glass plates were then sandwiched one on top of the other, separated by a thin gap - created using a spacer. The aqueous liquid moves between the surfaces by capillary ...

  8. chemical and microbiological assessment of surface water samples ...

    African Journals Online (AJOL)

    PROF EKWUEME

    are to assess, ascertain and evaluate the level, degree and type of pollution that characterize the surface water resources of Enugu area of ... implications for economic development since people relies heavily on it for various uses such as ... surface water bodies are prone to impacts from anthropogenic activities apart from ...

  9. Electronic and chemical structure of metal-silicon interfaces

    Science.gov (United States)

    Grunthaner, P. J.; Grunthaner, F. J.

    1984-01-01

    This paper reviews our current understanding of the near-noble metal silicides and the interfaces formed with Si(100). Using X-ray photoemission spectroscopy, we compare the chemical composition and electronic structure of the room temperature metal-silicon and reacted silicide-silicon interfaces. The relationship between the interfacial chemistry and the Schottky barrier heights for this class of metals on silicon is explored.

  10. Micropatterned Azopolymer Surfaces Modulate Cell Mechanics and Cytoskeleton Structure.

    Science.gov (United States)

    Rianna, Carmela; Ventre, Maurizio; Cavalli, Silvia; Radmacher, Manfred; Netti, Paolo A

    2015-09-30

    Physical and chemical characteristics of materials are important regulators of cell behavior. In particular, cell elasticity is a fundamental parameter that reflects the state of a cell. Surface topography finely modulates cell fate and function via adhesion mediated signaling and cytoskeleton generated forces. However, how topographies alter cell mechanics is still unclear. In this work we have analyzed the mechanical properties of peripheral and nuclear regions of NIH-3T3 cells on azopolymer substrates with different topographic patterns. Micrometer scale patterns in the form of parallel ridges or square lattices of surface elevations were encoded on light responsive azopolymer films by means of contactless optical methods. Cell mechanics was investigated by atomic force microscopy (AFM). Cells and consequently the cell cytoskeleton were oriented along the linear patterns affecting cytoskeletal structures, e.g., formation of actin stress fibers. Our data demonstrate that topographic substrate patterns are recognized by cells and mechanical information is transferred by the cytoskeleton. Furthermore, cytoskeleton generated forces deform the nucleus, changing its morphology that appears to be related to different mechanical properties in the nuclear region.

  11. Chemical compatibility of structural materials in alkali metals

    International Nuclear Information System (INIS)

    Natesan, K.; Rink, D.L.; Haglund, R.

    1995-01-01

    The objectives of this task are to (a) evaluate the chemical compatibility of structural alloys such as V-5 wt.%Cr-5 wt.%Ti alloy and Type 316 stainless steel for application in liquid alkali metals such as lithium and sodium-78 wt.% potassium (NaK) at temperatures in the range that are of interest for International Thermonuclear Experimental Reactor (ITER); (b) evaluate the transfer of nonmetallic elements such as oxygen, nitrogen, carbon, and hydrogen between structural materials and liquid metals; and (c) evaluate the effects of such transfers on the mechanical and microstructural characteristics of the materials for long-term service in liquid-metal-environments

  12. The dynamics of molecular interactions and chemical reactions at metal surfaces: testing the foundations of theory.

    Science.gov (United States)

    Golibrzuch, Kai; Bartels, Nils; Auerbach, Daniel J; Wodtke, Alec M

    2015-04-01

    We review studies of molecular interactions and chemical reactions at metal surfaces, emphasizing progress toward a predictive theory of surface chemistry and catalysis. For chemistry at metal surfaces, a small number of central approximations are typically made: (a) the Born-Oppenheimer approximation of electronic adiabaticity, (b) the use of density functional theory at the generalized gradient approximation level, (c) the classical approximation for nuclear motion, and (d) various reduced-dimensionality approximations. Together, these approximations constitute a provisional model for surface chemical reactivity. We review work on some carefully studied examples of molecules interacting at metal surfaces that probe the validity of various aspects of the provisional model.

  13. Formation of multiscale surface structures on nickel via above surface growth and below surface growth mechanisms using femtosecond laser pulses.

    Science.gov (United States)

    Zuhlke, Craig A; Anderson, Troy P; Alexander, Dennis R

    2013-04-08

    The formation of self-organized micro- and nano-structured surfaces on nickel via both above surface growth (ASG) and below surface growth (BSG) mechanisms using femtosecond laser pulse illumination is reported. Detailed stepped growth experiments demonstrate that conical mound-shaped surface structure development is characterized by a balance of growth mechanisms including scattering from surface structures and geometric effects causing preferential ablation of the valleys, flow of the surface melt, and redeposition of ablated material; all of which are influenced by the laser fluence and the number of laser shots on the sample. BSG-mound formation is dominated by scattering, while ASG-mound formation is dominated by material flow and redeposition. This is the first demonstration to our knowledge of the use of femtosecond laser pulses to fabricate metallic surface structures that rise above the original surface. These results are useful in understanding the details of multi-pulse femtosecond laser interaction with metals.

  14. Impact of Surface Treatment on the Structural and Electronic Properties of Polished CdZnTe Surfaces for Radiation Detectors

    Science.gov (United States)

    Tari, Suleyman; Aqariden, F.; Chang, Y.; Grein, C.; Li, Jin; Kioussis, N.

    2013-11-01

    We present the effects of surface treatments on the structural and electronic properties of chemomechanically polished Cd0.9Zn0.1Te before contact deposition. Specifically, polished CdZnTe (CZT) samples were treated with four distinct chemical etchants: (1) bromine methanol (BM), (2) bromine in lactic acid, (3) bromine in methanol followed by bromine-20% lactic acid in ethylene glycol, and (4) hydrochloric acid (HCl). The surface structure and surface electronic properties were studied with atomic force microscopy (AFM) and x-ray photoelectron spectroscopy (XPS). AFM images showed that three of the four etchants significantly altered the surface morphology and structure of CZT. All etchants created smoother surfaces; however, all except HCl also introduced high densities of defects. HCl was found to not affect the surface structure. XPS measurements indicated that a thick, ˜3 nm to 4 nm, TeO2 layer formed about 1 h after etching; hence, it is very important to process devices immediately after etching to prevent oxide formation.

  15. Design of LTCC-based Ceramic Structure for Chemical Microreactor

    Directory of Open Access Journals (Sweden)

    D. Belavic

    2012-04-01

    Full Text Available The design of ceramic chemical microreactor for the production of hydrogen needed in portable polymer-electrolyte membrane (PEM fuel cells is presented. The microreactor was developed for the steam reforming of liquid fuels with water into hydrogen. The complex three-dimensional ceramic structure of the microreactor includes evaporator(s, mixer(s, reformer and combustor. Low-temperature co-fired ceramic (LTCC technology was used to fabricate the ceramic structures with buried cavities and channels, and thick-film technology was used to make electrical heaters, temperature sensors and pressure sensors. The final 3D ceramic structure consists of 45 LTCC tapes. The dimensions of the structure are 75 × 41 × 9 mm3 and the weight is about 73 g.

  16. SIMS imaging in the analysis of chemically altered coal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Martin, R.R. (Western Ontario Univ., London, ON (Canada)); Maephee, J.A. (Canmet Energy Research Lab., 555 Booth St., Ottawa, Ontario (CA))

    1989-01-01

    Secondary ion mass spectrometry (SIMS) has been used to study the low temperature oxidation of coal. Specifically, SIMS imaging has been used to study the surface distribution of /sup 16/O/sup -/ and /sup 18/O/sup -/ after mild oxidation in /sup 18/O/sub 2/ and to correlate the results with the organic and inorganic regions on the coal. In addition, coal surfaces have been treated with Tollens' reagent and the resulting silver deposition has been used as a probe for specific reactive oxygen functional groups. The results suggest the presence of surface peroxides, as well as an intimate association of reactive oxygen with the mineral apatite.

  17. Structural characterization of chemically deposited PbS thin films

    International Nuclear Information System (INIS)

    Fernandez-Lima, F.A.; Gonzalez-Alfaro, Y.; Larramendi, E.M.; Fonseca Filho, H.D.; Maia da Costa, M.E.H.; Freire, F.L.; Prioli, R.; Avillez, R.R. de; Silveira, E.F. da; Calzadilla, O.; Melo, O. de; Pedrero, E.; Hernandez, E.

    2007-01-01

    Polycrystalline thin films of lead sulfide (PbS) grown using substrate colloidal coating chemical bath depositions were characterized by RBS, XPS, AFM and GIXRD techniques. The films were grown on glass substrates previously coated with PbS colloidal particles in a polyvinyl alcohol solution. The PbS films obtained with the inclusion of the polymer showed non-oxygen-containing organic contamination. All samples maintained the Pb:S 1:1 stoichiometry throughout the film. The amount of effective nucleation centers and the mean grain size have being controlled by the substrate colloidal coating. The analysis of the polycrystalline PbS films showed that a preferable (1 0 0) lattice plane orientation parallel to the substrate surface can be obtained using a substrate colloidal coating chemical bath deposition, and the orientation increases when a layer of colloid is initially dried on the substrate

  18. Effects of Chemical Surface Treatment on Mechanical Properties of ...

    African Journals Online (AJOL)

    The morphology of the materials was studied using scanning electron microscopy (SEM). The fibre chemical modification improves its adhesion to the matrix as well as the mechanical properties of the composites. Keywords: Scanning Electron Microscopy, Sisal fiber, Tensile test, Unsaturated polyester resin ...

  19. Performing chemical reactions in virtual capillary of surface tension ...

    Indian Academy of Sciences (India)

    In this article, we report for the first time the performance of a few common laboratory chemical reactions inside such capillaries of STCM. The substrate is of glass slides with lines of ink of permanent marker pen (colored) or clear nail polish. Two such slides placed one against the other and separated by a spacer makes the.

  20. Preparation of Chemical Samples On Relevant Surfaces Using Inkjet Technology

    Science.gov (United States)

    2013-04-01

    concentration of the liquid , the droplet volume may be calculated. Some chemicals used for printing, such as ammonium nitrate, are very hygroscopic ...3 2.3 Suitable Liquids ...11 4.2 Vapor, Liquid , and Solid Tracking (VLSTRACK) Witness Card ...................12 5. PRINTING ON A

  1. Physico-chemical characteristics of surface and groundwater in ...

    African Journals Online (AJOL)

    musa kizito ojochenemi

    and bicarbonate water type which represents recently recharged water of meteoric origin that resulted from the dissolution of alluminosilicate minerals. Comparison of the chemical characteristic of groundwater in Obajana and its environs, and the. WHO/SON baseline standard for drinking water quality confirms that at the ...

  2. Nanoscale protein arrays of rich morphologies via self-assembly on chemically treated diblock copolymer surfaces

    International Nuclear Information System (INIS)

    Song Sheng; Milchak, Marissa; Zhou Hebing; Lee, Thomas; Hanscom, Mark; Hahm, Jong-in

    2013-01-01

    Well-controlled assembly of proteins on supramolecular templates of block copolymers can be extremely useful for high-throughput biodetection. We report the adsorption and assembly characteristics of a model antibody protein to various polystyrene-block-poly(4-vinylpyridine) templates whose distinctive nanoscale structures are obtained through time-regulated exposure to chloroform vapor. The strong adsorption preference of the protein to the polystyrene segment in the diblock copolymer templates leads to an easily predictable, controllable, rich set of nanoscale protein morphologies through self-assembly. We also demonstrate that the chemical identities of various subareas within individual nanostructures can be readily elucidated by investigating the corresponding protein adsorption behavior on each chemically distinct area of the template. In our approach, a rich set of intricate nanoscale morphologies of protein arrays that cannot be easily attained through other means can be generated straightforwardly via self-assembly of proteins on chemically treated diblock copolymer surfaces, without the use of clean-room-based fabrication tools. Our approach provides much-needed flexibility and versatility for the use of block copolymer-based protein arrays in biodetection. The ease of fabrication in producing well-defined and self-assembled templates can contribute to a high degree of versatility and simplicity in acquiring an intricate nanoscale geometry and spatial distribution of proteins in arrays. These advantages can be extremely beneficial both for fundamental research and biomedical detection, especially in the areas of solid-state-based, high-throughput protein sensing. (paper)

  3. Surface charging, discharging and chemical modification at a sliding contact

    International Nuclear Information System (INIS)

    Singh, S. V.; Kusano, Y.; Morgen, P.; Michelsen, P. K.

    2012-01-01

    Electrostatic charging, discharging, and consequent surface modification induced by sliding dissimilar surfaces have been studied. The surface-charge related phenomena were monitored by using a home-built capacitive, non-contact electrical probe, and the surface chemistry was studied by X-ray photoelectron spectroscopy (XPS). The experiments were performed on the disk surface of a ball-on-rotating-disk apparatus; using a glass disk and a Teflon (polytetrafluoroethylene) ball arrangement, and a polyester disks and a diamondlike carbon (DLC) coated steel ball arrangement. The capacitive probe is designed to perform highly resolved measurements, which is sensitive to relative change in charge density on the probed surface. For glass and Teflon arrangement, electrical measurements show that the ball track acquires non-uniform charging. Here not only the increase in charge density, but interestingly, increase in number of highly charged regions on the ball track was resolved. Threefold increase in the number of such highly charged regions per cycle was detected immediately before the gas breakdown-like incidences compared to that of other charge/discharge incidences at a fixed disk rotation speed. We are also able to comment on the behavior and the charge decay time in the ambient air-like condition, once the sliding contact is discontinued. XPS analysis showed a marginal deoxidation effect on the polyester disks due to the charging and discharging of the surfaces. Moreover, these XPS results clearly indicate that the wear and friction (sliding without charging) on the surface can be discarded from inducing such a deoxidation effect.

  4. Forming chemical composition of surface waters in the Arctic. Case study of Lake Inari and the River Paz

    Directory of Open Access Journals (Sweden)

    Mazukhina S. I.

    2017-03-01

    Full Text Available Questions of studying the formation of surface and ground waters, their interaction with rocks, development of the basics of their rational use and protection are of great fundamental and practical importance. The influence of the northern Fennoscandian (Baltic Shield rock composition on forming surface waters' chemical composition in the border area of Finland – Russia – Norway (Lake Inari, the River Paz using physical-chemical modeling (Selector software package has been evaluated. For the physical-chemical modeling there have been made two samples of chemical analyses of the most widespread rocks forming the catchment area, with their percentage ratio taken into consideration. Since the catchment area of the prevailing majority of streams feeding Lake Inari is composed of rocks of the Lapland granulite belt (LGB and its framing, it will be the main sample (conditional influence of their composition on the chemical composition of waters is about 80 %. The second sample includes gneisses, migmatites, granite-gneisses, granites and quartz diorites typical for Inari terrane (conventional influence of their composition on the chemical composition of waters is about 20 %. It has been found that the chemical composition of the surface waters is formed by interaction of precipitation with intrusive, metamorphic and sedimentary rocks of northern Fennoskandia containing Clarke concentrations of S, C, F, Zn, Ni, Pb, Cu. It has been shown that due to interactions in the water – rock system the chemical composition of Lake Inari waters as well as upper and middle flow of the River Paz is formed by weathering of granulites of the Lapland granulite belt and Inari terrane granitoids of the northern Fennoscandia. The chemical composition of waters in the River Paz downstream is formed by weathering of metamorphosed volcanic and sedimentary rocks of the Pechenga structure and the impact of industrial pollution

  5. Investigations of the Band Structure and Morphology of Nanostructured Surfaces

    Science.gov (United States)

    Knox, Kevin R.

    2011-12-01

    In this dissertation, I examine the electronic structure of two very different types of two-dimensional systems: valence band electrons in single layer graphene and electronic states created at the vacuum interface of single crystal copper surfaces. The characteristics of both electronic systems depend intimately on the morphology of the surfaces they inhabit. Thus, in addition to discussing the respective band structures of these systems, a significant portion of this dissertation will be devoted to measurements of the surface morphology of these systems. Free-standing exfoliated monolayer graphene is an ultra-thin flexible membrane and, as such, is known to exhibit large out-of-plane deformation due to substrate and adsorbate interaction as well as thermal vibrations and, possibly, intrinsic buckling. Such crystal deformation is known to limit mobility and increase local chemical reactivity. Additionally, deformations present a measurement challenge to researchers wishing to determine the band structure by angle-resolved photoemission since they limit electron coherence in such measurements. In this dissertation, I present low energy electron microscopy and micro probe diffraction measurements, which are used to image and characterize corrugation in SiO2-supported and suspended exfoliated graphene at nanometer length scales. Diffraction line-shape analysis reveals quantitative differences in surface roughness on length scales below 20 nm which depend on film thickness and interaction with the substrate. Corrugation decreases with increasing film thickness, reflecting the increased stiffness of multilayer films. Specifically, single-layer graphene shows a markedly larger short range roughness than multilayer graphene. Due to the absence of interactions with the substrate, suspended graphene displays a smoother morphology and texture than supported graphene. A specific feature of suspended single-layer films is the dependence of corrugation on both adsorbate load

  6. Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles

    Science.gov (United States)

    Cheng, Xiajie; Wu, Hong; Zhang, Li; Ma, Xingtao; Zhang, Xingdong; Yang, Mingli

    2017-09-01

    The surface structure of nano-hydroxyapatite (HAP) was investigated using a combined simulated annealing and molecular dynamics method. The stationary structures of nano-HAP with 4-7 nm in diameter and annealed under different temperatures were analyzed in terms of pair distribution function, structural factor, mean square displacement and atomic coordination number. The particles possess different structures from bulk crystal. A clear radial change in their atomic arrangements was noted. From core to surface the structures change from ordered to disordered. A three-shell model was proposed to describe the structure evolution of nano-HAP. Atoms in the core zone keep their arrangements as in crystal, while atoms in the surface shell are in short-range order and long-range disorder, adopting a typically amorphous structure. Atoms in the middle shell have small displacements and/or deflections but basically retain their original locations as in crystal. The disordered shell is about 1 nm in thickness, in agreement with experimental observations. The disordering mainly stems from hydroxyl migration during which hydroxyls move to the surface and bond with the exposed Ca ions, and their left vacancies bring about a rearrangement of nearby atoms. The disordering is to some extent different for particles unannealed under different temperatures, resulting from fewer number of migrated hydroxyls at lower temperatures. Particles with different sizes have similar surface structures, and their surface energy decreases with increasing size. Moreover, the surface energy is reduced by hydroxyl migration because the exposed Ca ions on the surface are ionically bonded with the migrated hydroxyls. Our calculations proposed a new structure model for nano-HAP, which indicates a surface structure with activities different from those without surface reorganization. This is particularly interesting because most bioactivities of biomaterials are dominated by their surface activity.

  7. Surface Roughness and Morphology Customization of Additive Manufactured Open Porous Ti6Al4V Structures

    Science.gov (United States)

    Pyka, Grzegorz; Kerckhofs, Greet; Papantoniou, Ioannis; Speirs, Mathew; Schrooten, Jan; Wevers, Martine

    2013-01-01

    Additive manufacturing (AM) is a production method that enables the building of porous structures with a controlled geometry. However, there is a limited control over the final surface of the product. Hence, complementary surface engineering strategies are needed. In this work, design of experiments (DoE) was used to customize post AM surface treatment for 3D selective laser melted Ti6Al4V open porous structures for bone tissue engineering. A two-level three-factor full factorial design was employed to assess the individual and interactive effects of the surface treatment duration and the concentration of the chemical etching solution on the final surface roughness and beam thickness of the treated porous structures. It was observed that the concentration of the surface treatment solution was the most important factor influencing roughness reduction. The designed beam thickness decreased the effectiveness of the surface treatment. In this case study, the optimized processing conditions for AM production and the post-AM surface treatment were defined based on the DoE output and were validated experimentally. This allowed the production of customized 3D porous structures with controlled surface roughness and overall morphological properties, which can assist in more controlled evaluation of the effect of surface roughness on various functional properties. PMID:28788357

  8. Surface Roughness and Morphology Customization of Additive Manufactured Open Porous Ti6Al4V Structures

    Directory of Open Access Journals (Sweden)

    Martine Wevers

    2013-10-01

    Full Text Available Additive manufacturing (AM is a production method that enables the building of porous structures with a controlled geometry. However, there is a limited control over the final surface of the product. Hence, complementary surface engineering strategies are needed. In this work, design of experiments (DoE was used to customize post AM surface treatment for 3D selective laser melted Ti6Al4V open porous structures for bone tissue engineering. A two-level three-factor full factorial design was employed to assess the individual and interactive effects of the surface treatment duration and the concentration of the chemical etching solution on the final surface roughness and beam thickness of the treated porous structures. It was observed that the concentration of the surface treatment solution was the most important factor influencing roughness reduction. The designed beam thickness decreased the effectiveness of the surface treatment. In this case study, the optimized processing conditions for AM production and the post-AM surface treatment were defined based on the DoE output and were validated experimentally. This allowed the production of customized 3D porous structures with controlled surface roughness and overall morphological properties, which can assist in more controlled evaluation of the effect of surface roughness on various functional properties.

  9. The X-37 Hot Structure Control Surface Testing

    Science.gov (United States)

    Hudson, Larry D.; Stephens, Craig A.

    2006-01-01

    Thermal-structural testing of three hot structure control surface subcomponent test articles (STA) designed for the X-37 (Boeing Phantom Works, Huntington Beach, California) Orbital Vehicle (OV) has been completed. The test articles were subcomponents of the X-37 OV bodyflap and flaperon control surfaces.

  10. Synthesis, Structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    3

    lead to the formation of a three-dimensional architecture. Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots have been used to scrutinize molecular shapes. The vibration properties of this structure were studied by IR ...

  11. Chemical and physical structures of proteinoids and related polyamino acids

    Science.gov (United States)

    Mita, Hajime; Kuwahara, Yusuke; Nomoto, Shinya

    Studies of polyamino acid formation pathways in the prebiotic condition are important for the study of the origins of life. Several pathways of prebiotic polyamino acid formation have been reported. Heating of monoammonium malate [1] and heating of amino acids in molten urea [2] are important pathways of the prebiotic peptide formation. The former case, globular structure called proteinoid microsphere is formed in aqueous conditions. The later case, polyamino acids are formed from unrestricted amino acid species. Heating of aqueous aspargine is also interesting pathway for the prebiotic polyamino acid formation, because polyamino acid formation proceeds in aqueous condition [3]. In this study, we analyzed the chemical structure of the proteinoids and related polyamino acids formed in the above three pathways using with mass spectrometer. In addition, their physical structures are analyzed by the electron and optical microscopes, in order to determine the self-organization abilities. We discuss the relation between the chemical and the physical structures for the origins of life. References [1] Harada, K., J. Org. Chem., 24, 1662 (1959), Fox, S. W., Harada, K., and Kendrick, J., Science, 129, 1221 (1959). [2] Terasaki, M., Nomoto, S., Mita, H., and Shimoyama, A., Chem. Lett., 480 (2002), Mita, H., Nomoto, S., Terasaki, M., Shimoyama, A., and Yamamoto, Y., Int. J. Astrobiol., 4, 145 (2005). [3] Kovacs, K and Nagy, H., Nature, 190, 531 (1961), Munegumi, T., Tanikawa, N., Mita, H. and Harada, K., Viva Origino, 22, 109 (1994).

  12. Fragmentation pathways of nanofractal structures on surfaces

    DEFF Research Database (Denmark)

    Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2011-01-01

    We present a theoretical analysis of the post-growth processes occurring in nanofractals grown on a surface. For this study we have developed a method that accounts for the internal dynamics of particles in a fractal. We demonstrate that the detachment of particles from the fractal and their diff...

  13. Chemical analysis of surface oxygenated moieties of fluorescent carbon nanoparticles

    Science.gov (United States)

    Huang, Jie; Deming, Christopher P.; Song, Yang; Kang, Xiongwu; Zhou, Zhi-You; Chen, Shaowei

    2012-01-01

    Water-soluble carbon nanoparticles were prepared by refluxing natural gas soot in concentrated nitric acid. The surface of the resulting nanoparticles was found to be decorated with a variety of oxygenated species, as suggested by spectroscopic measurements. Back potentiometric titration of the nanoparticles was employed to quantify the coverage of carboxylic, lactonic, and phenolic moieties on the particle surface by taking advantage of their vast difference of acidity (pKa). The results were largely consistent with those reported in previous studies with other carbonaceous (nano)materials. Additionally, the presence of ortho- and para-quinone moieties on the nanoparticle surface was confirmed by selective labelling with o-phenylenediamine, as manifested in X-ray photoelectron spectroscopy, photoluminescence, and electrochemical measurements. The results further supported the arguments that the surface functional moieties that were analogous to 9,10-phenanthrenequinone were responsible for the unique photoluminescence of the nanoparticles and the emission might be regulated by surface charge state, as facilitated by the conjugated graphitic core matrix.

  14. Chemical analysis of surface oxygenated moieties of fluorescent carbon nanoparticles.

    Science.gov (United States)

    Huang, Jie; Deming, Christopher P; Song, Yang; Kang, Xiongwu; Zhou, Zhi-You; Chen, Shaowei

    2012-02-07

    Water-soluble carbon nanoparticles were prepared by refluxing natural gas soot in concentrated nitric acid. The surface of the resulting nanoparticles was found to be decorated with a variety of oxygenated species, as suggested by spectroscopic measurements. Back potentiometric titration of the nanoparticles was employed to quantify the coverage of carboxylic, lactonic, and phenolic moieties on the particle surface by taking advantage of their vast difference of acidity (pK(a)). The results were largely consistent with those reported in previous studies with other carbonaceous (nano)materials. Additionally, the presence of ortho- and para-quinone moieties on the nanoparticle surface was confirmed by selective labelling with o-phenylenediamine, as manifested in X-ray photoelectron spectroscopy, photoluminescence, and electrochemical measurements. The results further supported the arguments that the surface functional moieties that were analogous to 9,10-phenanthrenequinone were responsible for the unique photoluminescence of the nanoparticles and the emission might be regulated by surface charge state, as facilitated by the conjugated graphitic core matrix. This journal is © The Royal Society of Chemistry 2012

  15. Surface charging, discharging and chemical modification at a sliding contact

    DEFF Research Database (Denmark)

    Singh, Shailendra Vikram; Kusano, Yukihiro; Morgen, Per

    2012-01-01

    -ray photoelectron spectroscopy (XPS). The experiments were performed on the disk surface of a ball-on-rotating-disk apparatus; using a glass disk and a Teflon (polytetrafluoroethylene) ball arrangement, and a polyester disks and a diamondlike carbon (DLC) coated steel ball arrangement. The capacitive probe...... is designed to perform highly resolved measurements, which is sensitive to relative change in charge density on the probed surface. For glass and Teflon arrangement, electrical measurements show that the ball track acquires non-uniform charging. Here not only the increase in charge density, but interestingly...... indicate that the wear and friction (sliding without charging) on the surface can be discarded from inducing such a deoxidation effect. © 2012 American Institute of Physics...

  16. Iodide adsorption on the surface of chemically pretreated clinoptilolite

    International Nuclear Information System (INIS)

    Chmielewska-Horvatova, E.; Lesny, J.

    1995-01-01

    The possibility to use the monoionic Ag +- form (eventually Hg +- and Hg 2+ -forms) of clinoptilolite of domestic origin for radioactive iodide elimination from waters has been studied. The capacity of the monoforms of clinoptilolite towards iodide exceeds many times that of the capacity of clinoptilolite in natural form. Due to the low solubility product of AgI, Hg 2 I 2 and HgI 2 iodides generate precipitates on the zeolite surface. Rtg analyses of the silver form of clinoptilolite after sorption of iodide demonstrate the formation of new crystals on the zeolite surface. The influence of interfering anions on the adsorption capacity of silver clinoptilolite towards iodide was investigated, too. Kinetic curves of iodide desorption from the surface of silver and mercury clinoptilolite were compared. Simultaneously, adsorption isotherms for the systems aqueous iodide solution/Ag-, Hg-clinoptilolite were determined. (author) 6 refs.; 7 figs.; 4 tabs

  17. Oxygen reduction reaction over silver particles with various morphologies and surface chemical states

    Science.gov (United States)

    Ohyama, Junya; Okata, Yui; Watabe, Noriyuki; Katagiri, Makoto; Nakamura, Ayaka; Arikawa, Hidekazu; Shimizu, Ken-ichi; Takeguchi, Tatsuya; Ueda, Wataru; Satsuma, Atsushi

    2014-01-01

    The oxygen reduction reaction (ORR) in an alkaline solution was carried out using Ag powders having various particle morphologies and surface chemical states (Size: ca. 40-110 nm in crystalline size. Shape: spherical, worm like, and angular. Surface: smooth with easily reduced AgOx, defective with AgOx, and Ag2CO3 surface layer). The various Ag powders were well characterized by X-ray diffraction, X-ray photoelectron spectroscopy, N2 adsorption, scanning electron microscopy, Raman spectroscopy, cyclic voltammetry, and stripping voltammetry of underpotential-deposited lead. Defective and oxidized surfaces enhanced the Ag active surface area during the ORR. The ORR activity was affected by the morphology and surface chemical state: Ag particles with defective and angular surfaces showed smaller electron exchange number between three and four but showed higher specific activity compared to Ag particles with smooth surfaces.

  18. Quantum chemical calculations on structures of actinide complexes

    International Nuclear Information System (INIS)

    Satoru, Tsushima; Tobias, Reich

    2002-01-01

    The results of our recent theoretical calculations on the structures and the hydration numbers of actinide complexes are discussed together with EXAFS data. The hydration number determined from the calculated Gibbs free energy (inclusive of the solvation energy) was found to be different from the hydration number determined from the electronic energy at 0 K, 0 atm. The roles of entropy and solvation energy were found to be important with regard to the stability of the actinide complexes. The structures of the aqueous uranyl complexes obtained by EXAFS measurements were compared with the structures obtained by 'gas phase' quantum chemical calculations. The importance of including the secondary co-ordination shell and counter-ions is discussed in this paper. (authors)

  19. Functionalization of Hydrogenated Chemical Vapour Deposition-Grown Graphene by On-Surface Chemical Reactions

    Czech Academy of Sciences Publication Activity Database

    Drogowska, Karolina; Kovaříček, Petr; Kalbáč, Martin

    2017-01-01

    Roč. 23, č. 17 (2017), s. 4022-4022 ISSN 1521-3765 Institutional support: RVO:61388955 Keywords : Chemical vapor deposition * Hydrogenation * Graphene Subject RIV: CF - Physical ; Theoretical Chemistry

  20. Structural and electronic properties of hydrosilylated silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Baumer, A.

    2005-11-15

    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

  1. Physico-chemical characterisation of surface modified particles for inhalation.

    Science.gov (United States)

    Stank, Katharina; Steckel, Hartwig

    2013-05-01

    Surface modification of drugs for inhalation is a possibility to influence interparticulate forces. This can be necessary to achieve a sufficient aerosolisation during powder inhalation as the cohesiveness of the micronised drug can be reduced. In addition, the interaction with propellants in pressurised metered dose inhaler can be changed. This can be used to improve the physical stability of the suspension based formulations. A dry particle coating process was used for the alteration of particle surfaces. The blending of micronised salbutamol sulphate (SBS) with different concentrations of magnesium stearate (Mgst) or glycerol monostearate (GMS) was followed by co-milling with an air jet mill. The powder properties were characterised by SEM, EDX, laser diffraction, BET and inverse gas chromatography. Physical mixtures generated by Turbula blending were compared to co-milled samples. A slight particle size reduction was determined. The Mgst deposition on SBS particles was detected by EDX measurements. The dispersive surface energy of SBS is lowered and the energy distribution is more homogenous for the co-milled samples. This study proves the application of co-milling for surface modification in the inhalation area. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. chemical and microbiological assessment of surface water samples ...

    African Journals Online (AJOL)

    PROF EKWUEME

    The importance of good quality water cannot be over emphasized. This is because it is only next to air as a critical sustainer of life therefore it is appropriate to evaluate its quality and quantity. A total number of thirteen water samples were investigated in this study: Nine samples from different surface water bodies, two ...

  3. Performing chemical reactions in virtual capillary of surface tension ...

    Indian Academy of Sciences (India)

    Two mirror image patterned glass plates were then sandwiched one on top of the other, separated by a thin gap - created using a spacer. The aqueous liquid moves between the surfaces by capillary forces, confined to the hydrophilic areas without wetting the hydrophobic lines, achieving liquid confinement without physical ...

  4. Importance of physical vs. chemical interactions in surface shear rheology

    NARCIS (Netherlands)

    Wierenga, P.A.; Kosters, H.; Egmond, M.R.; Voragen, A.G.J.; Jongh, H.H.J. de

    2006-01-01

    The stability of adsorbed protein layers against deformation has in literature been attributed to the formation of a continuous gel-like network. This hypothesis is mostly based on measurements of the increase of the surface shear elasticity with time. For several proteins this increase has been

  5. Chemical and microbiological assessment of surface water samples ...

    African Journals Online (AJOL)

    The importance of good quality water cannot be over emphasized. This is because it is only next to air as a critical sustainer of life therefore it is appropriate to evaluate its quality and quantity. A total number of thirteen water samples were investigated in this study: Nine samples from different surface water bodies, two ...

  6. LASER SURFACE CLADDING FOR STRUCTURAL REPAIR

    OpenAIRE

    SANTANU PAUL

    2018-01-01

    Laser cladding is a powder deposition technique, which is used to deposit layers of clad material on a substrate to improve its surface properties. It has widespread application in the repair of dies and molds used in the automobile industry. These molds and dies are subjected to cyclic thermo-mechanical loading and therefore undergo localized damage and wear. The final clad quality and integrity is influenced by various physical phenomena, namely, melt pool morphology, microst...

  7. Structure of Solids Surfaces in Wear Situations.

    Science.gov (United States)

    1984-10-17

    lactones , respectively. As pointed out by Greenler 12J, the most intense emission bands from a material adsorbed in a thin layer on a metal surface...peroxides are formed instead of hydroper-.,. .," ", oxides. The decomposition of these peroxides then leads to unsaturates , aldehydes, ketones and...around 1100 cm-1 (OH and unsaturation ) and at 730 cm-1 (CH2 rock). weeIt is clear that such analyses are difficult, but can yield a welthof information

  8. Importance of surface structure on dissolution of fluorite

    DEFF Research Database (Denmark)

    Godinho, Jose; Piazolo, Sandra; Balic Zunic, Tonci

    2014-01-01

    Dissolution rates are usually calculated as a function of surface area, which is assumed to remain constant ignoring the changes occurring on the surface during dissolution. Here we present a study of how topography of natural fluorite surfaces with different orientation changes during up to 3200...... by the relative stability of the planes and type of edges that constitute a surface needs to be considered. Significant differences between dissolution rates calculated based on surface area alone, and based on surface reactivity are expected for materials with the fluorite structure....

  9. SURFACE CHEMICAL EFFECTS ON COLLOID STABILITY AND TRANSPORT THROUGH NATURAL POROUS MEDIA

    Science.gov (United States)

    Surface chemical effects on colloidal stability and transport through porous media were investigated using laboratory column techniques. Approximately 100 nm diameter, spherical, iron oxide particles were synthesized as the mobile colloidal phase. The column packing material was ...

  10. Methods of remote surface chemical analysis for asteroid missions

    International Nuclear Information System (INIS)

    Sagdeev, R.Z.; Managadze, G.G.; Shutyaev, I.Yu.; Timofeev, P.P.; Szegoe, K.

    1984-06-01

    Different remote sensing methods are discussed which can be applied to investigate the chemical composition of minor bodies of the Solar System. The secondary-ion method, remote laser mass-analysis and electron beam induced X-ray emission analysis are treated in detail. Relative advantages of these techniques are analyzed. The physical limitation of the methods: effects of solar magnetic field and solar wind on the secondary-ion and laser methods and the effect of electrostatic potential of the space apparatus on the ion and electron beam methods are described. First laboratory results of remote laser method are given. (D.Gy.)

  11. Chemical switches and logic gates based on surface modified semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Konrad, Szacilowski; Wojciech, Macyk [Jagiellonian Univ., Dept. of Chemistry, Krakow (Poland)

    2006-02-15

    Photoelectrochemical properties of multicomponent photo-electrodes based on titanium dioxide and cadmium sulfide powders modified with hexacyanoferrate complexes have been examined. Photocurrent responses were recorded as functions of applied potential and photon energy. Surprisingly, the photocurrent can be switched between positive and negative values as a result of potential or photon energy changes. This new effect called Photo Electrochemical Photocurrent Switching (PEPS) opens a possibility of new chemical switches and logic gates construction. Boolean logic analysis and a tentative mechanism of the device are discussed. (authors)

  12. Surface functionalization of 3D-printed plastics via initiated chemical vapor deposition

    Directory of Open Access Journals (Sweden)

    Christine Cheng

    2017-08-01

    Full Text Available 3D printing is a useful fabrication technique because it offers design flexibility and rapid prototyping. The ability to functionalize the surfaces of 3D-printed objects allows the bulk properties, such as material strength or printability, to be chosen separately from surface properties, which is critical to expanding the breadth of 3D printing applications. In this work, we studied the ability of the initiated chemical vapor deposition (iCVD process to coat 3D-printed shapes composed of poly(lactic acid and acrylonitrile butadiene styrene. The thermally insulating properties of 3D-printed plastics pose a challenge to the iCVD process due to large thermal gradients along the structures during processing. In this study, processing parameters such as the substrate temperature and the filament temperature were systematically varied to understand how these parameters affect the uniformity of the coatings along the 3D-printed objects. The 3D-printed objects were coated with both hydrophobic and hydrophilic polymers. Contact angle goniometry and X-ray photoelectron spectroscopy were used to characterize the functionalized surfaces. Our results can enable the use of iCVD to functionalize 3D-printed materials for a range of applications such as tissue scaffolds and microfluidics.

  13. Surface functionalization of 3D-printed plastics via initiated chemical vapor deposition.

    Science.gov (United States)

    Cheng, Christine; Gupta, Malancha

    2017-01-01

    3D printing is a useful fabrication technique because it offers design flexibility and rapid prototyping. The ability to functionalize the surfaces of 3D-printed objects allows the bulk properties, such as material strength or printability, to be chosen separately from surface properties, which is critical to expanding the breadth of 3D printing applications. In this work, we studied the ability of the initiated chemical vapor deposition (iCVD) process to coat 3D-printed shapes composed of poly(lactic acid) and acrylonitrile butadiene styrene. The thermally insulating properties of 3D-printed plastics pose a challenge to the iCVD process due to large thermal gradients along the structures during processing. In this study, processing parameters such as the substrate temperature and the filament temperature were systematically varied to understand how these parameters affect the uniformity of the coatings along the 3D-printed objects. The 3D-printed objects were coated with both hydrophobic and hydrophilic polymers. Contact angle goniometry and X-ray photoelectron spectroscopy were used to characterize the functionalized surfaces. Our results can enable the use of iCVD to functionalize 3D-printed materials for a range of applications such as tissue scaffolds and microfluidics.

  14. Quantitative Survey and Structural Classification of Fracking Chemicals Reported in Unconventional Gas Exploitation

    Science.gov (United States)

    Elsner, Martin; Schreglmann, Kathrin

    2015-04-01

    Few technologies are being discussed in such controversial terms as hydraulic fracturing ("fracking") in the recovery of unconventional gas. Particular concern regards the chemicals that may return to the surface as a result of hydraulic fracturing. These are either "fracking chemicals" - chemicals that are injected together with the fracking fluid to optimize the fracturing performance or geogenic substances which may turn up during gas production, in the so-called produced water originating from the target formation. Knowledge about them is warranted for several reasons. (1) Monitoring. Air emissions are reported to arise from well drilling, the gas itself or condensate tanks. In addition, potential spills and accidents bear the danger of surface and shallow groundwater contaminations. Monitoring strategies are therefore warranted to screen for "indicator" substances of potential impacts. (2) Chemical Analysis. To meet these analytical demands, target substances must be defined so that adequate sampling approaches and analytical methods can be developed. (3) Transformation in the Subsurface. Identification and classification of fracking chemicals (aromatics vs. alcohols vs. acids, esters, etc.) is further important to assess the possibility of subsurface reactions which may potentially generate new, as yet unidentified transformation products. (4) Wastewater Treatment. For the same reason chemical knowledge is important for optimized wastewater treatment strategies. (5) Human and Ecosystem Health. Knowledge of the most frequent fracking chemicals is further essential for risk assessment (environmental behavior, toxicity) (6) Public Discussions. Finally, an overview of reported fracking chemicals can provide unbiased scientific into current public debates and enable critical reviews of Green Chemistry approaches. Presently, however, such information is not readily available. We aim to close this knowledge gap by providing a quantitative overview of chemical

  15. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  16. Compact complex surfaces with geometric structures related to split quaternions

    Energy Technology Data Exchange (ETDEWEB)

    Davidov, Johann, E-mail: jtd@math.bas.bg [Institute of Mathematics and Informatics, Bulgarian Academy of Sciences, 1113 Sofia (Bulgaria); ' L. Karavelov' Civil Engineering Higher School, 175 Suhodolska Str., 1373 Sofia (Bulgaria); Grantcharov, Gueo, E-mail: grantchg@fiu.edu [Department of Mathematics and Statistics, Florida International University, Miami, FL 33199 (United States); Mushkarov, Oleg, E-mail: muskarov@math.bas.bg [Institute of Mathematics and Informatics, Bulgarian Academy of Sciences, 1113 Sofia (Bulgaria); Yotov, Miroslav, E-mail: yotovm@fiu.edu [Department of Mathematics and Statistics, Florida International University, Miami, FL 33199 (United States)

    2012-12-11

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkaehler, are analogs of the hypercomplex, hyperhermitian and hyperkaehler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkaehler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkaehler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S{sup 0} and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  17. Estimated Chemical Warfare Agent Surface Clearance Goals for Remediation Pre-Planning

    Energy Technology Data Exchange (ETDEWEB)

    Dolislager, Frederick [University of Tennessee, Knoxville (UTK); Bansleben, Dr. Donald [U.S. Department of Homeland Security; Watson, Annetta Paule [ORNL

    2010-01-01

    Health-based surface clearance goals, in units of mg/cm2, have been developed for the persistent chemical warfare agents sulfur mustard (HD) and nerve agent VX as well as their principal degradation products. Selection of model parameters and critical receptor (toddler child) allow calculation of surface residue estimates protective for the toddler child, the general population and adult employees of a facilty that has undergone chemical warfare agent attack.

  18. Surface Structures of Model Metal Catalysts in Reactant Gases.

    Science.gov (United States)

    Tao, Franklin Feng; Ralston, Walter T; Liu, Huimin; Somorjai, Gabor A

    2018-01-18

    Atomic scale knowledge of the surface structure of a metal catalyst is essential for fundamentally understanding the catalytic reactions performed on it. A correlation between the true atomic surface structure of a metal catalyst under reaction conditions and the corresponding catalytic performance is the key in pursuing mechanistic insight at a molecular level. Here the surface structures of model, metal catalysts in both ultrahigh vacuum (UHV) and gaseous environments of CO at a wide range of pressures are discussed. The complexity of observed surface structures in CO is illustrated, driving the necessity for visualization of the catalytic metals under realistic reaction conditions. Technical barriers for visualization of metal surfaces in situ at high temperature and high pressure are discussed.

  19. Influence of chemical structure on carbon isotope composition of lignite

    Science.gov (United States)

    Erdenetsogt, Bat-Orshikh; Lee, Insung; Ko, Yoon-Joo; Mungunchimeg, Batsaikhan

    2017-04-01

    During the last two decades, a number of studies on carbon isotopes in terrestrial organic matter (OM) have been carried out and used to determine changes in paleoatmospheric δ13C value as well as assisting in paleoclimate analysis. Coal is abundant terrestrial OM. However, application of its δ13C value is very limited, because the understanding of changes in isotopic composition during coalification is relatively insufficient. The purpose of this study was to examine the influence of the chemical structure on the carbon isotope composition of lignite. Generally, lignite has more complex chemical structures than other higher rank coal because of the existence of various types of oxygen-containing functional groups that are eliminated at higher rank level. A total of sixteen Lower Cretaceous lignite samples from Baganuur mine (Mongolia) were studied by ultimate, stable carbon isotope and solid-state 13C CP/MAS NMR analyses. The carbon contents of the samples increase with increase in depth, whereas oxygen content decreases continuously. This is undoubtedly due to normal coalification process and also consistent with solid state NMR results. The δ13C values of the samples range from -23.54‰ to -21.34‰ and are enriched in 13C towards the lowermost samples. Based on the deconvolution of the NMR spectra, the ratios between carbons bonded to oxygen (60-90 ppm and 135-220 ppm) over carbons bonded to carbon and hydrogen (0-50 ppm and 90-135 ppm) were calculated for the samples. These correlate well with δ13C values (R2 0.88). The results indicate that the δ13C values of lignite are controlled by two mechanisms: (i) depletion in 13C as a result of loss of isotopically heavy oxygen-bounded carbons and (ii) enrichment in 13C caused by a loss of isotopically light methane from aliphatic and aromatic carbons. At the rank of lignite, coal is enriched in 13C because the amount of isotopically heavy CO2 and CO, released from coal as a result of changes in the chemical

  20. Surfaces of Microparticles in Colloids: Structure and Molecular Adsorption Kinetics

    Science.gov (United States)

    Dai, Hai-Lung

    2002-03-01

    Surfaces of micron and sub-micron size particles in liquid solution are probed by second harmonic generation (SHG) facilitated with femtosecond laser pulses. The particles probed include inorganic objects such as carbon black and color pigments, polymeric species like polystyrene beads, and biological systems such as blood cells and ecoli. In the experiments, dye molecules are first adsorbed onto the particle surface to allow generation of second harmonics upon light irradiation. Competition for adsorption between these surface dye molecules and the molecules of interest in the solution is then monitored by the SHG signal to reveal the molecular adsorption kinetics and surface structure. Specifically, surfactant adsorption on polymer surfaces, the structure of carbon black surface, and protein adsorption on biological surfaces, monitored by this technique, will be discussed.

  1. PACSY, a relational database management system for protein structure and chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

    2012-10-15

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  2. PACSY, a relational database management system for protein structure and chemical shift analysis.

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L

    2012-10-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu.

  3. PACSY, a relational database management system for protein structure and chemical shift analysis

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu. PMID:22903636

  4. PACSY, a relational database management system for protein structure and chemical shift analysis

    International Nuclear Information System (INIS)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L.

    2012-01-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.eduhttp://pacsy.nmrfam.wisc.edu.

  5. Surface forces between rough and topographically structured interfaces

    DEFF Research Database (Denmark)

    Thormann, Esben

    2017-01-01

    and manufactured materials, which possess topographical variations. Further, with technological advances in nanotechnology, fabrication of nano- or micro-structured surfaces has become increasingly important for many applications, which calls for a better understanding of the effect of surface topography...... on the interaction between interfaces. This paper presents a review of the current state of understanding of the effect of surface roughness on DLVO forces, as well as on the interactions between topographically structured hydrophobic surfaces in water. While the first case is a natural choice because it represents...

  6. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    OpenAIRE

    Kimura, Yusuke

    2018-01-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface i...

  7. Characterization of polymer surface structure and surface mechanical behaviour by sum frequency generation surface vibrational spectroscopy and atomic force microscopy

    International Nuclear Information System (INIS)

    Opdahl, Aric; Koffas, Telly S; Amitay-Sadovsky, Ella; Kim, Joonyeong; Somorjai, Gabor A

    2004-01-01

    Sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM) have been used to study polymer surface structure and surface mechanical behaviour, specifically to study the relationships between the surface properties of polymers and their bulk compositions and the environment to which the polymer is exposed. The combination of SFG surface vibrational spectroscopy and AFM has been used to study surface segregation behaviour of polyolefin blends at the polymer/air and polymer/solid interfaces. SFG surface vibrational spectroscopy and AFM experiments have also been performed to characterize the properties of polymer/liquid and polymer/polymer interfaces, focusing on hydrogel materials. A method was developed to study the surface properties of hydrogel contact lens materials at various hydration conditions. Finally, the effect of mechanical stretching on the surface composition and surface mechanical behaviour of phase-separated polyurethanes, used in biomedical implant devices, has been studied by both SFG surface vibrational spectroscopy and AFM. (topical review)

  8. In situ analysis of aqueous structure and adsorption at fluorocarbon, hydrocarbon and mineral surfaces

    Science.gov (United States)

    Hopkins, Adam Justin

    Altering and controlling the properties of solid surfaces in aqueous or other liquid phase environments has been a sought after objective for decades. With the discovery of chemisorbed self-assembled monolayers, this dream has become a reality. Oxide and metal surfaces can now be readily coated with an array of commercially available products to produce a desired fnctionality. The presence of these coatings on solid surfaces affects properties of the interfacial region by altering interfacial electrostatic fields, changing the structure of interfacial water molecules and altering the interactions of adsorbed species. This dissertation reports on in situ studies of adsorption at several solid/aqueous interfaces using vibrational sum-frequency spectroscopy, a surface specific technique. These studies are augmented by the use of atomic force microscopy and contact angle goniometry to characterize the prepared surfaces and their interactions with adsorbates. The studies investigate how changes in the surface structure and chemistry, as well as the bulk aqueous phase, affect interfacial structure. The studies within are primarily focused on the interactions of water with bare and functionalized fused silica and the relationship between the aqueous phase composition and the structure of fluorocarbon and hydrocarbon self-assembled monolayers. The variations in aqueous structure are then examined in detail using ionic strength controlled experiments to understand the direct interactions of water hydrophobically coated silica. This analysis is followed by an investigation of the competitive adsorption of methanol and water at fluorocarbon and hydrocarbon monolayers which show spectroscopic signatures of the interaction strength between fluorocarbons and hydrocarbons. Further studies are performed using butylammonium chloride to verify these spectroscopic signatures and reveal different molecular structures of adsorbed species at chemically different hydrophobic surfaces

  9. Structure of stable degeneration of K3 surfaces into pairs of rational elliptic surfaces

    Science.gov (United States)

    Kimura, Yusuke

    2018-03-01

    F-theory/heterotic duality is formulated in the stable degeneration limit of a K3 fibration on the F-theory side. In this note, we analyze the structure of the stable degeneration limit. We discuss whether stable degeneration exists for pairs of rational elliptic surfaces. We demonstrate that, when two rational elliptic surfaces have an identical complex structure, stable degeneration always exists. We provide an equation that systematically describes the stable degeneration of a K3 surface into a pair of isomorphic rational elliptic surfaces. When two rational elliptic surfaces have different complex structures, whether their sum glued along a smooth fiber admits deformation to a K3 surface can be determined by studying the structure of the K3 lattice. We investigate the lattice theoretic condition to determine whether a deformation to a K3 surface exists for pairs of extremal rational elliptic surfaces. In addition, we discuss the configurations of singular fibers under stable degeneration. The sum of two isomorphic rational elliptic surfaces glued together admits a deformation to a K3 surface, the singular fibers of which are twice that of the rational elliptic surface. For special situations, singular fibers of the resulting K3 surface collide and they are enhanced to a fiber of another type. Some K3 surfaces become attractive in these situations. We determine the complex structures and the Weierstrass forms of these attractive K3 surfaces. We also deduce the gauge groups in F-theory compactifications on these attractive K3 surfaces times a K3. E 6, E 7, E 8, SU(5), and SO(10) gauge groups arise in these compactifications.

  10. Electronic structures and adsorption configurations of gold nanoclusters on cerium oxide defect surfaces

    Science.gov (United States)

    Wang, Lu; Mei, Wai-Ning; Lawrence, Neil; Brewer, Joseph R.; Wells-Kingsbury, James; Ihrig, Marcella; Wang, Gonghua; Cheung, Chin Li; Soo, Yun-Liang

    2012-02-01

    Fluorite-structured cerium oxide (or ceria, CeO2-x, 0 fluorite-structured slab model of defective ceria with a chemical formula corresponding to CeO1.5. The optimized surface structure of this model was found to contain both surface and sub-surface OVDs, similar to those observed in our HRTEM data for low pressure activated nanoceria. Significantly, the model captures comparable reduction in the average Ce-O bond distance and also atomic coordination numbers observed in our EXAFS data. To explore the roles of Au nanoclusters, we adsorbed flat clusters of 3, 4, 9, 10, and 19 Au atoms on ceria slabs, optimized their configurations, and computed the corresponding electronic structures applying first-principle approach. Consequently, we present the density of states results to elucidate the experimentally observed optical property change and s-d hybridization.

  11. Monitoring of endocrine disrupting chemicals in surface water

    CSIR Research Space (South Africa)

    Govender, S

    2008-06-01

    Full Text Available in 0.1 M phosphate buffer, pH 7.4. SDS (Merck, Darmstadt, Germany) was used as a desorption agent. Pluronic® F108 (14 600 g.mol-1) was obtained from BASF corporation (New Jersey, USA) and biotinamidohexanoic acid N-hydroxysuccinimide ester (NHS.... Fouling Reduction and surface Regenration Pluronic modified membranes were stripped of adsorbed Pluronic using an aqueous SDS solution. These membranes were initially statically equilibrated in 10 ml of the SDS solution for 1 h and then transferred...

  12. Chemical and Molecular Characterization of Biofilm on Metal Surfaces

    Digital Repository Service at National Institute of Oceanography (India)

    Bhosle, N.B.

    in seawater. Biofouling 17, 129 145. Cowie, G.L., Hedges, J.I., 1984. Carbohydrates sources in a coastal marine environment. Geochimica et Cosmochimica Acta 48, 2075 2087. Cowie, G.L., Hedges, J.I., Prahl, F.G., deLange, G.J., 1995. Elemental... to assess development of conditioning film and biofilm on metal surfaces (Bhosle et al., 1989; Bhosle et al., 1990; Sonak and Bhosle, 1995; Bhosle and Wagh, 1997, D?Souza and Bhosle, 2003). This chapter is a compilation of relevant information...

  13. Analysis of the influence of chemical treatment to the strength and surface roughness of FDM

    Science.gov (United States)

    Hambali, R. H.; Cheong, K. M.; Azizan, N.

    2017-06-01

    The applications of Additive Manufacturing (AM) technology have a greater functionality and wider range of application beyond an intention of prototyping. AM is the process of joining materials to form objects from Computer-Aided Design (CAD) models via layer upon layer process. One of AM technologies is the Fused Deposition Modelling (FDM), which use an extrusion method to create a part. FDM has been applied in many manufacturing applications includes an end-used parts. However, FDM tends to have bad surface quality due to staircase effect and post treatment is required. This chemical treatment is one of a way to improve the surface roughness of FDM fabricated parts. This method is one of economical and faster method. In order to enhance the surface finish of Acrylonitrile-Butadiene-Styrene (ABS) FDM parts by performing chemical treatment in an acetone solution as acetone has very low toxicity, high diffusion and low cost chemical solution. Therefore, the aim of this research is to investigate the influence of chemical treatment to the FDM used part in terms of surface roughness as well as the strength. In this project, ten specimens of standard ASTM D638 dogbone specimens have been fabricated using MOJO 3D printer. Five specimens from the dogbone were tested for surface roughness and tensile testing while another five were immersed in the chemical solution before the same testing. Based on results, the surface roughness of chemically treated dogbone has dramatically improved, compared to untreated dogbone with 97.2% of improvement. However, in term of strength, the tensile strength of dogbone is reduced 42.58% due to the rearrange of material properties and chemical effects to the joining of the filaments. In conclusion, chemical treatment is an economical and sustainable approach to enhance the surface quality of AM parts.

  14. Quasilinear ridge structures in water surface waves

    Science.gov (United States)

    Blümel, R.; Davidson, I. H.; Reinhardt, W. P.; Lin, H.; Sharnoff, M.

    1992-02-01

    Nodal patterns of stationary capillary waves formed on the surface of water enclosed in an agitated ripple tank with circular and stadium-shaped cylindrical walls are examined in the low-frequency (ν700 Hz) regimes. In the low-frequency regime, in agreement with predictions of quantum-chaos theory, the shape of the tank's boundaries (integrable or nonintegrable) dictates the type of nodal patterns obtained. In the high-frequency regime we obtain nodal patterns characterized by short-range order (called ``scarlets'' because they are believed to be the precursors of quantum scars), as recently predicted in the quantum-chaos context by P. O'Connor, J. Gehlen, and E. J. Heller [Phys. Rev. Lett. 58, 1296 (1987)].

  15. Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

    International Nuclear Information System (INIS)

    Mehmood, F.; Pachter, R.

    2014-01-01

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

  16. Physico-chemical properties and cytotoxic effects of sugar-based surfactants: Impact of structural variations.

    Science.gov (United States)

    Lu, Biao; Vayssade, Muriel; Miao, Yong; Chagnault, Vincent; Grand, Eric; Wadouachi, Anne; Postel, Denis; Drelich, Audrey; Egles, Christophe; Pezron, Isabelle

    2016-09-01

    Surfactants derived from the biorefinery process can present interesting surface-active properties, low cytotoxicity, high biocompatibility and biodegradability. They are therefore considered as potential sustainable substitutes to currently used petroleum-based surfactants. To better understand and anticipate their performances, structure-property relationships need to be carefully investigated. For this reason, we applied a multidisciplinary approach to systematically explore the effect of subtle structural variations on both physico-chemical properties and biological effects. Four sugar-based surfactants, each with an eight carbon alkyl chain bound to a glucose or maltose head group by an amide linkage, were synthesized and evaluated together along with two commercially available standard surfactants. Physico-chemical properties including solubility, Krafft point, surface-tension lowering and critical micellar concentration (CMC) in water and biological medium were explored. Cytotoxicity evaluation by measuring proliferation index and metabolic activity against dermal fibroblasts showed that all surfactants studied may induce cell death at low concentrations (below their CMC). Results revealed significant differences in both physico-chemical properties and cytotoxic effects depending on molecule structural features, such as the position of the linkage on the sugar head-group, or the orientation of the amide linkage. Furthermore, the cytotoxic response increased with the reduction of surfactant CMC. This study underscores the relevance of a methodical and multidisciplinary approach that enables the consideration of surfactant solution properties when applied to biological materials. Overall, our results will contribute to a better understanding of the concomitant impact of surfactant structure at physico-chemical and biological levels. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Topological surface states of Bi{sub 2}Te{sub 2}Se are robust against surface chemical modification

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, Conor R.; Sahasrabudhe, Girija; Kushwaha, Satya Kumar; Cava, Robert J.; Schwartz, Jeffrey [Department of Chemistry, Princeton University, Princeton, NJ (United States); Xiong, Jun [Department of Physics, Princeton University, Princeton, NJ (United States)

    2014-12-01

    The robustness of the Dirac-like electronic states on the surfaces of topological insulators (TIs) during materials process-ing is a prerequisite for their eventual device application. Here, the (001) cleavage surfaces of crystals of the topological insulator Bi{sub 2}Te{sub 2}Se (BTS) were subjected to several surface chemical modification procedures that are common for electronic materials. Through measurement of Shubnikov-de Hass (SdH) oscillations, which are the most sensitive measure of their quality, the surface states of the treated surfaces were compared to those of pristine BTS that had been exposed to ambient conditions. In each case - surface oxidation, deposition of thin layers of Ti or Zr oxides, or chemical modification of the surface oxides - the robustness of the topological surface electronic states was demonstrated by noting only very small changes in the frequency and amplitude of the SdH oscillations. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. 2013 Chemical reactions at surfaces. Surfaces in Energy and the Environment. Gordon Research Conference and Gordon Research Seminar (April 28 - May 3, 2013 - Les Diablerets, Switzerland)

    Energy Technology Data Exchange (ETDEWEB)

    Stair, Peter C. [Northwestern Univ., Evanston, IL (United States)

    2013-02-03

    presentations on chemistry at solid and liquid surfaces of relevance to catalysis, synthesis, photochemistry, environmental science, and tribology. Topics include: Fundamental Surface Chemistry; Catalysis; Solid Liquid and Aerosol Interfaces; Surface Photochemistry; Synthesis of Surfaces; Environmental Interfaces; Hot Topics in Surface Chemical Reactions; Tribology; Gas-Surface Scattering and Reactions; Novel Materials and Environments.

  19. Overview of the Characteristics of Micro- and Nano-Structured Surface Plasmon Resonance Sensors

    Directory of Open Access Journals (Sweden)

    Byoungho Lee

    2011-01-01

    Full Text Available The performance of bio-chemical sensing devices has been greatly improved by the development of surface plasmon resonance (SPR based sensors. Advancements in micro- and nano-fabrication technologies have led to a variety of structures in SPR sensing systems being proposed. In this review, SPR sensors (from typical Kretschmann prism configurations to fiber sensor schemes with micro- or nano-structures for local light field enhancement, extraordinary optical transmission, interference of surface plasmon waves, plasmonic cavities, etc. are discussed. We summarize and compare their performances and present guidelines for the design of SPR sensors.

  20. Influence of surface structure and chemistry on water droplet splashing.

    Science.gov (United States)

    Koch, Kerstin; Grichnik, Roland

    2016-08-06

    Water droplet splashing and aerosolization play a role in human hygiene and health systems as well as in crop culturing. Prevention or reduction of splashing can prevent transmission of diseases between animals and plants and keep technical systems such as pipe or bottling systems free of contamination. This study demonstrates to what extent the surface chemistry and structures influence the water droplet splashing behaviour. Smooth surfaces and structured replicas of Calathea zebrina (Sims) Lindl. leaves were produced. Modification of their wettability was done by coating with hydrophobizing and hydrophilizing agents. Their wetting was characterized by contact angle measurement and splashing behaviour was observed with a high-speed video camera. Hydrophobic and superhydrophilic surfaces generally showed fewer tendencies to splash than hydrophobic ones. Structuring amplified the underlying behaviour of the surface chemistries, increasing hydrophobic surfaces' tendency to splash and decreasing splash on hydrophilic surfaces by quickly transporting water off the impact point by capillary forces. The non-porous surface structures found in C. zebrina could easily be applied to technical products such as plastic foils or mats and coated with hydrophilizing agents to suppress splash in areas of increased hygiene requirements or wherever pooling of liquids is not desirable.This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).

  1. Exploring the chemical enhancement for surface-enhanced Raman scattering with Au bowtie nanoantennas

    International Nuclear Information System (INIS)

    Fromm, David P.; Sundaramurthy, Arvind; Kinkhabwala, Anika; Schuck, P. James; Kino, Gordon S.; Moerner, W.E.

    2006-01-01

    Single metallic bowtie nanoantennas provide a controllable environment for surface-enhanced Raman scattering (SERS) of adsorbed molecules. Bowties have experimentally measured electromagnetic enhancements, enabling estimation of chemical enhancement for both the bulk and the few-molecule regime. Strong fluctuations of selected Raman lines imply that a small number of p-mercaptoaniline molecules on a single bowtie show chemical enhancement >10 7 , much larger than previously believed, likely due to charge transfer between the Au surface and the molecule. This chemical sensitivity of SERS has significant implications for ultra-sensitive detection of single molecules

  2. Chemical synthesis of porous web-structured CdS thin films for photosensor applications

    International Nuclear Information System (INIS)

    Gosavi, S.R.; Nikam, C.P.; Shelke, A.R.; Patil, A.M.; Ryu, S.-W.; Bhat, J.S.; Deshpande, N.G.

    2015-01-01

    The photo-activity of chemically deposited cadmium sulphide (CdS) thin film has been studied. The simple chemical route nucleates the CdS films with size up to the mean free path of the electron. Growth Kinematics of crystalline hexagonal CdS phase in the thin film form was monitored using X-ray diffraction. The time limitation set for the formation of the amorphous/nano-crystalline material is 40 and 60 min. Thereafter enhancement of the crystalline orientation along the desired plane was identified. Web-like porous structured surface morphology of CdS thin film over the entire area is observed. With decrease in synthesis time, increase of band gap energy i.e., a blue spectral shift was seen. The activation energy of CdS thin film at low and high temperature region was examined. It is considered that this activation energy corresponds to the donor levels associated with shallow traps or surface states of CdS thin film. The photo-electrochemical performance of CdS thin films in polysulphide electrolyte showed diode-like characteristics. Exposure of light on the CdS electrode increases the photocurrent. This suggests the possibility of production of free carriers via excited ions and also the light harvesting mechanism due to porous web-structured morphology. These studies hint that the obtained CdS films can work as a photosensor. - Highlights: • Photoactivity of chemically synthesized cadmium sulphide (CdS) thin films was studied. • Web-like porous structured surface morphology of CdS thin film over the entire area was observed. • Blue spectral shift with lowering of the synthesis time suggests films can act as a window layer over the absorber layer. • Porous web-structured CdS thin films can be useful in light harvesting

  3. Biomimetic superhydrophobic surface of high adhesion fabricated with micronano binary structure on aluminum alloy.

    Science.gov (United States)

    Liu, Yan; Liu, Jindan; Li, Shuyi; Liu, Jiaan; Han, Zhiwu; Ren, Luquan

    2013-09-25

    Triggered by the microstructure characteristics of the surfaces of typical plant leaves such as the petals of red roses, a biomimetic superhydrophobic surface with high adhesion is successfully fabricated on aluminum alloy. The essential procedure is that samples were processed by a laser, then immersed and etched in nitric acid and copper nitrate, and finally modified by DTS (CH3(CH2)11Si(OCH3)3). The obtained surfaces exhibit a binary structure consisting of microscale crater-like pits and nanoscale reticula. The superhydrophobicity can be simultaneously affected by the micronano binary structure and chemical composition of the surface. The contact angle of the superhydrophobic surface reaches up to 158.8 ± 2°. Especially, the surface with micronano binary structure is revealed to be an excellent adhesive property with petal-effect. Moreover, the superhydrophobic surfaces show excellent stability in aqueous solution with a large pH range and after being exposed long-term in air. In this way, the multifunctional biomimetic structural surface of the aluminum alloy is fabricated. Furthermore, the preparation technology in this article provides a new route for other metal materials.

  4. Chemical analysis of outgassing contaminants on spacecraft surfaces

    Science.gov (United States)

    Mcnutt, R. C.

    1973-01-01

    Methods for analyzing and characterizing outgassing contaminants from such materials as RTV 501 potting compound and S 13 G paint are presented. Fractional distillation of a gross distillate from RTV 501 rubber was carried out and the distilled fractions examined as to their ultraviolet and infrared spectra by gas liquid chromatography. A sensitive technique for structural analysis and molecular identification was found to consist of a gas chromatography-mass spectroscopy system, which was determined to be economically unfeasible at present.

  5. Imprinted and injection-molded nano-structured optical surfaces

    DEFF Research Database (Denmark)

    Christiansen, Alexander Bruun; Højlund-Nielsen, Emil; Clausen, Jeppe Sandvik

    2013-01-01

    . In this paper, nanostructured polymer surfaces suitable for up-scalable polymer replication methods, such as imprinting/embossing and injection-molding, are discussed. The limiting case of injection-moulding compatible designs is investigated. Anti-reflective polymer surfaces are realized by replication...... of light from polymer surfaces and their implication for creating structural colors is discussed. In the case of injection-moulding compatible designs, the maximum reflection of nano-scale textured surfaces cannot exceed the Fresnel reflection of a corresponding flat polymer surface, which is approx. 4...

  6. Surface characteristics of bioactive Ti fabricated by chemical treatment for cartilaginous-integration.

    Science.gov (United States)

    Miyajima, Hiroyuki; Ozer, Fusun; Imazato, Satoshi; Mante, Francis K

    2017-09-01

    Artificial hip joints are generally expected to fail due to wear after approximately 15years and then have to be replaced by revision surgery. If articular cartilage can be integrated onto the articular surfaces of artificial joints in the same way as osseo-integration of titanium dental implants, the wear of joint implants may be reduced or prevented. However, very few studies have focused on the relationship between Ti surface and cartilage. To explore the possibility of cartilaginous-integration, we fabricated chemically treated Ti surfaces with H 2 O 2 /HCl, collagen type II and SBF, respectively. Then, we evaluated surface characteristics of the prepared Ti samples and assessed the cartilage formation by culturing chondrocytes on the Ti samples. When oxidized Ti was immersed in SBF for 7days, apatite was formed on the Ti surface. The surface characteristics of Ti indicated that the wettability was increased by all chemical treatments compared to untreated Ti, and that H 2 O 2 /HCl treated surface had significantly higher roughness compared to the other three groups. Chondrocytes produced significantly more cartilage matrix on all chemically treated Ti surfaces compared to untreated Ti. Thus, to realize cartilaginous-integration and to prevent wear of the implants in joints, application of bioactive Ti formed by chemical treatment would be a promising and effective strategy to improve durability of joint replacement. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Quantification of physical (roughness) and chemical (dielectric constant) leaf surface properties relevant to wettability and adhesion.

    Science.gov (United States)

    Nairn, Justin J; Forster, W Alison; van Leeuwen, Rebecca M

    2011-12-01

    Spray droplet adhesion is dependent not only on formulation and droplet parameters but also on the surface properties (physical and chemical) of the leaf. Quantifying these leaf surface properties would aid understanding and modelling of adhesion, helping to optimise spray formulations. Fractal dimensions (FDs) were used to quantify the relative leaf surface roughness of ten plant species. Static droplet contact angles were measured on each leaf surface, and wetting tension was calculated. Chemical profiles of the leaf surfaces were developed by evaluating contact angle behaviour relative to solution dielectric constants. The FDs of Cryo-SEM micrographs taken at 300× magnification gave the best correlation with adhesion. The wetting tension intercept had a strong relationship with mean adhesion, and successfully accounted for the wettability of the outlier species. The microroughness of the leaf surface, as revealed by Cryo-SEM, can be quantified by fractal dimension analysis. However, the wetting tension intercept is a more useful universal measure of the surface properties of the leaf (including roughness) as they pertain to adhesion. The slope of the wetting tension versus dielectric constant plot allowed preliminary quantification of the chemical contribution of leaf surface dielectric behaviour to adhesion. Copyright © 2011 Society of Chemical Industry.

  8. Adhesion of coagulase-negative staphylococci grouped according to physico-chemical surface properties

    NARCIS (Netherlands)

    van der Mei, HC; van de Belt-Gritter, B; Reid, G; Bialkowska-Hobrzanska, H; Busscher, HJ

    1997-01-01

    Physico-chemical cell surface properties of 23 coagulase-negative staphylococcal strains, including contact angles, zeta potentials and elemental cell surface composition were measured, together with the adhesion of all strains to hexadecane, The data were employed in a hierarchical cluster

  9. Chemical Modification: an Effective Way of Avoiding the Collapse of SWNTs on Al Surface Revealed by Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Xie, J.; Xue, Q. Z.; Yan, K. Y.

    2009-01-01

    The rapid collapse of intrinsic single-walled carbon nanotube (SWNT) on the aluminum surface is observed using molecular dynamics simulation. The collapsing threshold is similar to 10 angstrom, and the length has no influence on its collapse. Furthermore, we report that the structural stability...... of cylindrical SWNTs oil the aluminum surface can be improved through the surface modification method. The stability of SWNTs call be enhanced by increasing the modification coverage. When the modification coverage exceeds 3.3% and 3.8% coverage, respectively, both amidogen- and carboxyl-modified SWNTs can...... basically maintain the cylindrical structure in our described systems. The results also show that, to avoid SWNTs collapse by chemical modification, the longer and larger SWNTs are, the more modification coverage SWNTs require. and vice versa. Our method allows potentially used modified SWNTs...

  10. Dimers on Surface Graphs and Spin Structures. I

    DEFF Research Database (Denmark)

    Cimasoni, David; Reshetikhin, Nicolai

    2007-01-01

    Partition functions for dimers on closed oriented surfaces are known to be alternating sums of Pfaffians of Kasteleyn matrices. In this paper, we obtain the formula for the coefficients in terms of discrete spin structures....

  11. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    dimensional architecture. Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular sur- face contours and 2D fingerprint plots has been used to scrutinize molecular shapes. The vibration ...

  12. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    Directory of Open Access Journals (Sweden)

    Vasily F. Shabanov

    2013-08-01

    Full Text Available Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface.

  13. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  14. Surface structure investigations using noncontact atomic force microscopy

    International Nuclear Information System (INIS)

    Kolodziej, J.J.; Such, B.; Goryl, M.; Krok, F.; Piatkowski, P.; Szymonski, M.

    2006-01-01

    Surfaces of several A III B V compound semiconductors (InSb, GaAs, InP, InAs) of the (0 0 1) orientation have been studied with noncontact atomic force microscopy (NC-AFM). Obtained atomically resolved patterns have been compared with structural models available in the literature. It is shown that NC-AFM is an efficient tool for imaging complex surface structures in real space. It is also demonstrated that the recent structural models of III-V compound surfaces provide a sound base for interpretation of majority of features present in recorded patterns. However, there are also many new findings revealed by the NC-AFM method that is still new experimental technique in the context of surface structure determination

  15. The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tully, John C. [Yale Univ., New Haven, CT (United States)

    2017-06-10

    Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

  16. Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

    Science.gov (United States)

    Slassi, A.; Hammi, M.; El Rhazouani, O.

    2017-07-01

    The surface relaxations, surface energies and electronic structures of BaO- and SnO2-terminated BaSnO3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO3 (001) is slightly less than that of the SnO2-terminated BaSnO3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO2 termination.

  17. The bulk and interfacial electronic and chemical structure of amorphous hydrogenated boron carbide

    Science.gov (United States)

    Driver, Marcus Sky

    The chemical and electronic structure, as related to the surface, interface and bulk of amorphous hydrogenated boron carbide (a-BxC:H y), is of interest in neutron detection and microelectronics. This dissertation investigates the chemical and electronic structure of semiconducting thin-film a-BxC:Hy grown by plasma enhanced chemical vapor deposition (PECVD) of ortho-carborane (1,2-C2B10H12). Experimental methods used include: x-ray and ultraviolet photoelectron spectroscopies (XPS/UPS) and x-ray absorption/emission spectroscopies (XAS/XES). These methods were used to investigate the chemical species, bonding and hybridizations, and band gaps of a-BxC:Hy prepared or treated under varying conditions. Additionally, a detailed examination of the formation of Schottky barriers was implemented. Throughout this dissertation the chemical structure was studied. One study was to understand various growth conditions. The effects of the PECVD growth parameters were evaluated by comparing changes in atomic percentages (at.%'s) between thin-films from various substrate temperatures. Additionally, detailed studies of the photoelectron core level under two different growth conditions were undertaken to evaluate the effects of pre-/post- argon ion etching (Ar+) for the following: the chemical structural change for both an as grown (AG) and in-situ thermal treatment (500°C), and post Ar+ etch of samples thermally treated ranging from as grown to 850°C. The as grown and in-situ treated samples were used in conjunction to determine the formation of the Schottky barrier. The electronic structure was determined by the changes within the valence band of the thermally treated samples and formation of Schottky barrier. Thermally treated samples (as grown to 850°C) were further evaluated with respect to their occupied and unoccupied electronic states. The atomic percentage gave a stoichiometry range for a-B xC:Hy (given as x=1.5 to 3.0 with y= decreases with thermal treatment and Oz: z

  18. Structural and chemical analysis of materials with high spatial resolution

    International Nuclear Information System (INIS)

    Benthem, K. van; Kraemer, S.; Sigle, W.; Ruehle, M.

    2002-01-01

    An understanding of the correlation between microstructures and properties of materials require the characterization of the material on many different length scales. Often the properties depend primarily on the atomistics of defects, such as dislocations and interfaces. The different techniques of transmission electron microscopy allow the characterization of the structure and of the chemical composition of materials with high spatial resolution to the atomic level: high resolution transmission electron microscopy allows the determination of the position of the columns of atoms (ions) with high accuracy. The accuracy which can be achieved in these measurements depends not only on the instrumentation but also on the quality of the transmitted specimen and on the scattering power of the atoms (ions) present in the analyzed column. The chemical composition can be revealed from investigations by analytical microscopy which includes energy dispersive x-ray spectroscopy, mainly quantitatively applied for heavy elements, and electron energy-loss spectroscopy. Furthermore, the energy-loss near-edge structure of EELS data results in information on the local band structure of unoccupied states of the excited atoms and, therefore, on bonding. A quantitative evaluation of convergent beam electron diffraction results in information on the electron charge density distribution of the bulk (defect-free) material. The different techniques are described and applied to different problems in materials science. lt will be shown that nearly atomic resolution can be achieved in high resolution electron microscopy and in analytical electron microscopy. Recent developments in electron microscopy instrumentation will result in atomic resolution in the foreseeable future. (author)

  19. Modelling of structural effects on chemical reactions in turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

    Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

  20. The Chemical Forms of Mercury in Aged and Fresh Dental Amalgam Surfaces

    OpenAIRE

    George, Graham N.; Singh, Satya P.; Hoover, Jay; Pickering, Ingrid J.

    2009-01-01

    Mercury-containing dental amalgam is known to be a source of human exposure to mercury. We have explored the use of electron-yield Hg LIII X-ray absorption spectroscopy to characterize the chemical nature of dental amalgam surfaces. We find that the method is practical, and that it shows extensive mercury depletion in the surface of the aged amalgam with significant differences between old and fresh amalgam surfaces. Whereas the fresh amalgam gives spectra that are typical of metallic mercury...

  1. Laser-induced nanoscale superhydrophobic structures on metal surfaces

    NARCIS (Netherlands)

    Radhakrishnan, J.; Pathiraj, B.; Karatay, Elif; Römer, Gerardus Richardus, Bernardus, Engelina; Huis in 't Veld, Bert

    2011-01-01

    The combination of a dual-scale (nano and micro) roughness with an inherent low-surface energy coating material is an essential factor for the development of superhydrophobic surfaces. Ultrashort pulse laser (USPL) machining/structuring is a promising technique for obtaining the dual-scale

  2. Method for the Collection, Gravimetric and Chemical Analysis of Nonvolatile Residue (NVR) on Surfaces

    Science.gov (United States)

    Gordon, Keith; Rutherford, Gugu; Aranda, Denisse

    2017-01-01

    Nonvolatile residue (NVR), sometimes referred to as molecular contamination is the term used for the total composition of the inorganic and high boiling point organic components in particulates and molecular films deposited on critical surfaces surrounding space structures, with the particulate and NVR contamination originating primarily from pre-launch operations. The "nonvolatile" suggestion from the terminology NVR implies that the collected residue will not experience much loss under ambient conditions. NVR has been shown to have a dramatic impact on the ability to perform optical measurements from platforms based in space. Such contaminants can be detected early by the controlled application of various detection techniques and contamination analyses. Contamination analyses are the techniques used to determine if materials, components, and subsystems can be expected to meet the performance requirements of a system. Of particular concern is the quantity of NVR contaminants that might be deposited on critical payload surfaces from these sources. Subsequent chemical analysis of the contaminant samples by infrared spectroscopy and gas chromatography mass spectrometry identifies the components, gives semi-quantitative estimates of contaminant thickness, indicates possible sources of the NVR, and provides guidance for effective cleanup procedures. In this report, a method for the collection and determination of the mass of NVR was generated by the authors at NASA Langley Research Center. This report describes the method developed and implemented for collecting NVR contaminants, and procedures for gravimetric and chemical analysis of the residue obtained. The result of this NVR analysis collaboration will help pave the way for Langley's ability to certify flight hardware outgassing requirements in support of flight projects such as Stratospheric Aerosol and Gas Experiment III (SAGE III), Clouds and the Earth's Radiant Energy System (CERES), Materials International

  3. Acceptor-compensated charge transport and surface chemical reactions in Au-implanted SnO₂ nanowires.

    Science.gov (United States)

    Katoch, Akash; Sun, Gun-Joo; Choi, Sun-Woo; Hishita, Shunichi; Kulish, Vadym V; Wu, Ping; Kim, Sang Sub

    2014-04-09

    A new deep acceptor state is identified by density functional theory calculations, and physically activated by an Au ion implantation technique to overcome the high energy barriers. And an acceptor-compensated charge transport mechanism that controls the chemical sensing performance of Au-implanted SnO2 nanowires is established. Subsequently, an equation of electrical resistance is set up as a function of the thermal vibrations, structural defects (Au implantation), surface chemistry (1 ppm NO2), and solute concentration. We show that the electrical resistivity is affected predominantly not by the thermal vibrations, structural defects, or solid solution, but the surface chemistry, which is the source of the improved chemical sensing. The response and recovery time of chemical sensing is respectively interpreted from the transport behaviors of major and minor semiconductor carriers. This acceptor-compensated charge transport mechanism provides novel insights not only for sensor development but also for research in charge and chemical dynamics of nano-semiconductors.

  4. IMPACT OF GRAIN EVOLUTION ON THE CHEMICAL STRUCTURE OF PROTOPLANETARY DISKS

    International Nuclear Information System (INIS)

    Vasyunin, A. I.; Birnstiel, T.; Zhukovska, S.; Henning, T.; Dullemond, C. P.; Wiebe, D. S.

    2011-01-01

    We study the impact of dust evolution in a protoplanetary disk (PPD) around a T Tauri star on the disk's chemical composition. For the first time, we utilize a comprehensive model of dust evolution, which includes growth, fragmentation, and sedimentation. Specific attention is paid to the influence of grain evolution on the penetration of the UV field in the disk. A chemical model that includes a comprehensive set of gas-phase and grain-surface chemical reactions is used to simulate the chemical structure of the disk. The main effect of grain evolution on the disk's chemical composition comes from sedimentation and, to a lesser degree, from reduction of the total grain-surface area. The net effect of grain growth is suppressed by the fragmentation process which maintains a population of small grains, dominating the total grain surface area. We consider three models of dust properties. In model GS, both growth and sedimentation are taken into account. In models A5 and A4, all grains are assumed to be the same size (10 -5 cm and 10 -4 cm, respectively) with a constant gas-to-dust mass ratio of 100. As in previous studies, the 'three-layer' pattern (cold midplane, warm molecular layer, and hot atmosphere) in the disk-chemical structure is preserved in all models, but shifted closer to the midplane in models with increased grain size (GS and A4). Unlike other similar studies, we find that in models GS and A4, the column densities of most gas-phase species are enhanced by 1-3 orders of magnitude relative to those in a model with pristine dust (A5), while column densities of their surface counterparts are decreased. We show that column densities of certain species, such as C 2 H, HC 2n+1 N (n = 0-3), H 2 O, and some other molecules, as well as the C 2 H 2 /HCN abundance ratio, all of which are accessible with Herschel and ALMA, can be used as observational tracers of early stages of the grain evolution process in PPDs.

  5. Experimental study on soluble chemical transfer to surface runoff from soil.

    Science.gov (United States)

    Tong, Juxiu; Yang, Jinzhong; Hu, Bill X; Sun, Huaiwei

    2016-10-01

    Prevention of chemical transfer from soil to surface runoff, under condition of irrigation and subsurface drainage, would improve surface water quality. In this paper, a series of laboratory experiments were conducted to assess the effects of various soil and hydraulic factors on chemical transfer from soil to surface runoff. The factors include maximum depth of ponding water on soil surface, initial volumetric water content of soil, depth of soil with low porosity, type or texture of soil and condition of drainage. In the experiments, two soils, sand and loam, mixed with different quantities of soluble KCl were filled in the sandboxes and prepared under different initial saturated conditions. Simulated rainfall induced surface runoff are operated in the soils, and various ponding water depths on soil surface are simulated. Flow rates and KCl concentration of surface runoff are measured during the experiments. The following conclusions are made from the study results: (1) KCl concentration in surface runoff water would decrease with the increase of the maximum depth of ponding water on soil surface; (2) KCl concentration in surface runoff water would increase with the increase of initial volumetric water content in the soil; (3) smaller depth of soil with less porosity or deeper depth of soil with larger porosity leads to less KCl transfer to surface runoff; (4) the soil with finer texture, such as loam, could keep more fertilizer in soil, which will result in more KCl concentration in surface runoff; and (5) good subsurface drainage condition will increase the infiltration and drainage rates during rainfall event and will decrease KCl concentration in surface runoff. Therefore, it is necessary to reuse drained fertile water effectively during rainfall, without polluting groundwater. These study results should be considered in agriculture management to reduce soluble chemical transfer from soil to surface runoff for reducing non-point sources pollution.

  6. Direct chemical synthesis of MnO2 nanowhiskers on MXene surfaces for supercapacitor applications

    KAUST Repository

    Rakhi, Raghavan Baby

    2016-07-05

    Transition metal carbides (MXenes) are an emerging class of two dimensional (2D) materials with promising electrochemical energy storage performance. Herein, for the first time, by direct chemical synthesis, nanocrystalline ε-MnO2 whiskers were formed on MXene nanosheet surfaces (ε-MnO2/Ti2CTx and ε-MnO2/Ti3C2Tx) to make nanocomposite electrodes for aqueous pseudocapacitors. The ε-MnO2 nanowhiskers increase the surface area of the composite electrode and enhance the specific capacitance by nearly three orders of magnitude compared to pure MXene based symmetric supercapacitors. Combined with enhanced pseudocapacitance, the fabricated ε-MnO2/MXene supercapacitors exhibited excellent cycling stability with ~88% of the initial specific capacitance retained after 10000 cycles which is much higher than pure ε-MnO2 based supercapacitors (~74%). The proposed electrode structure capitalizes on the high specific capacitance of MnO2 and the ability of MXenes to improve conductivity and cycling stability.

  7. Concatenation of electrochemical grafting with chemical or electrochemical modification for preparing electrodes with specific surface functionality

    International Nuclear Information System (INIS)

    Verma, Pallavi; Maire, Pascal; Novak, Petr

    2011-01-01

    Surface modified electrodes are used in electro-analysis, electro-catalysis, sensors, biomedical applications, etc. and could also be used in batteries. The properties of modified electrodes are determined by the surface functionality. Therefore, the steps involved in the surface modification of the electrodes to obtain specific functionality are of prime importance. We illustrate here bridging of two routes of surface modifications namely electrochemical grafting, and chemical or electrochemical reduction. First, by electrochemical grafting an organic moiety is covalently immobilized on the surface. Then, either by chemical or by electrochemical route the terminal functional group of the grafted moiety is transformed. Using the former route we prepared lithium alkyl carbonate (-O(CH 2 ) 3 OCO 2 Li) modified carbon with potential applications in batteries, and employing the latter we prepared phenyl hydroxyl amine (-C 6 H 4 NHOH) modified carbon which may find application in biosensors. Benzyl alcohol (-C 6 H 4 CH 2 OH) modified carbon was prepared by both chemical as well as electrochemical route. We report combinations of conjugating the two steps of surface modifications and show how the optimal route of terminal functional group modification depends on the chemical nature of the moiety attached to the surface in the electrochemical grafting step.

  8. Relationships between chemical structure, mechanical properties and materials processing in nanopatterned organosilicate fins

    Directory of Open Access Journals (Sweden)

    Gheorghe Stan

    2017-04-01

    Full Text Available The exploitation of nanoscale size effects to create new nanostructured materials necessitates the development of an understanding of relationships between molecular structure, physical properties and material processing at the nanoscale. Numerous metrologies capable of thermal, mechanical, and electrical characterization at the nanoscale have been demonstrated over the past two decades. However, the ability to perform nanoscale molecular/chemical structure characterization has only been recently demonstrated with the advent of atomic-force-microscopy-based infrared spectroscopy (AFM-IR and related techniques. Therefore, we have combined measurements of chemical structures with AFM-IR and of mechanical properties with contact resonance AFM (CR-AFM to investigate the fabrication of 20–500 nm wide fin structures in a nanoporous organosilicate material. We show that by combining these two techniques, one can clearly observe variations of chemical structure and mechanical properties that correlate with the fabrication process and the feature size of the organosilicate fins. Specifically, we have observed an inverse correlation between the concentration of terminal organic groups and the stiffness of nanopatterned organosilicate fins. The selective removal of the organic component during etching results in a stiffness increase and reinsertion via chemical silylation results in a stiffness decrease. Examination of this effect as a function of fin width indicates that the loss of terminal organic groups and stiffness increase occur primarily at the exposed surfaces of the fins over a length scale of 10–20 nm. While the observed structure–property relationships are specific to organosilicates, we believe the combined demonstration of AFM-IR with CR-AFM should pave the way for a similar nanoscale characterization of other materials where the understanding of such relationships is essential.

  9. Uranium complexes with macrosyclic polyethers. Synthesis and structural chemical analysis

    International Nuclear Information System (INIS)

    Elbasyouny, A.

    1983-01-01

    This dissertation reports about studies on the chemical coordination behaviour of uranium of oxidation stages IV and VI with regard to twelve different macrocyclic ligands. For the preparation of the complexes, for every system a different method has been developed. The elementary analysis of the various complexes including the uranium had been done by X-ray fluorescence analysis, and the structural characterization proceeded via vibrational, uv-vis and emission spectroscopy as well as 1 H-NMR and 13 C-spin-lattice relaxation time studies. Conformational analysis of the polyethers used allowed the structural changes in the complexes to be observed. The structural analysis of the hydrous uranium VI crown ether complexes yielded information of characteristic features of these types of complexes. The first coordination sphere of the uranyl ion with covalently bonded anion remains unchanged. As to the water content, there is a certain range. Depending upon the solvent used, the complexes have two or four H 2 O molecules per formula unit. (orig./EF) [de

  10. Color effects from scattering on random surface structures in dielectrics

    DEFF Research Database (Denmark)

    Clausen, Jeppe; Christiansen, Alexander B; Garnæs, Jørgen

    2012-01-01

    We show that cheap large area color filters, based on surface scattering, can be fabricated in dielectric materials by replication of random structures in silicon. The specular transmittance of three different types of structures, corresponding to three different colors, have been characterized....... The angle resolved scattering has been measured and compared to predictions based on the measured surface topography and by the use of non-paraxial scalar diffraction theory. From this it is shown that the color of the transmitted light can be predicted from the topography of the randomly textured surfaces....

  11. Conversion of Lignocellulosic Biomass to Nanocellulose: Structure and Chemical Process

    Directory of Open Access Journals (Sweden)

    H. V. Lee

    2014-01-01

    Full Text Available Lignocellulosic biomass is a complex biopolymer that is primary composed of cellulose, hemicellulose, and lignin. The presence of cellulose in biomass is able to depolymerise into nanodimension biomaterial, with exceptional mechanical properties for biocomposites, pharmaceutical carriers, and electronic substrate’s application. However, the entangled biomass ultrastructure consists of inherent properties, such as strong lignin layers, low cellulose accessibility to chemicals, and high cellulose crystallinity, which inhibit the digestibility of the biomass for cellulose extraction. This situation offers both challenges and promises for the biomass biorefinery development to utilize the cellulose from lignocellulosic biomass. Thus, multistep biorefinery processes are necessary to ensure the deconstruction of noncellulosic content in lignocellulosic biomass, while maintaining cellulose product for further hydrolysis into nanocellulose material. In this review, we discuss the molecular structure basis for biomass recalcitrance, reengineering process of lignocellulosic biomass into nanocellulose via chemical, and novel catalytic approaches. Furthermore, review on catalyst design to overcome key barriers regarding the natural resistance of biomass will be presented herein.

  12. Conversion of Lignocellulosic Biomass to Nanocellulose: Structure and Chemical Process

    Science.gov (United States)

    Lee, H. V.; Hamid, S. B. A.; Zain, S. K.

    2014-01-01

    Lignocellulosic biomass is a complex biopolymer that is primary composed of cellulose, hemicellulose, and lignin. The presence of cellulose in biomass is able to depolymerise into nanodimension biomaterial, with exceptional mechanical properties for biocomposites, pharmaceutical carriers, and electronic substrate's application. However, the entangled biomass ultrastructure consists of inherent properties, such as strong lignin layers, low cellulose accessibility to chemicals, and high cellulose crystallinity, which inhibit the digestibility of the biomass for cellulose extraction. This situation offers both challenges and promises for the biomass biorefinery development to utilize the cellulose from lignocellulosic biomass. Thus, multistep biorefinery processes are necessary to ensure the deconstruction of noncellulosic content in lignocellulosic biomass, while maintaining cellulose product for further hydrolysis into nanocellulose material. In this review, we discuss the molecular structure basis for biomass recalcitrance, reengineering process of lignocellulosic biomass into nanocellulose via chemical, and novel catalytic approaches. Furthermore, review on catalyst design to overcome key barriers regarding the natural resistance of biomass will be presented herein. PMID:25247208

  13. Bio-inspired micro-nano structured surface with structural color and anisotropic wettability on Cu substrate

    International Nuclear Information System (INIS)

    Liu, Yan; Li, Shuyi; Niu, Shichao; Cao, Xiaowen; Han, Zhiwu; Ren, Luquan

    2016-01-01

    Highlights: • We have prepared a biomimetic hydrophobic surface on copper substrate by one-step femtosecond laser technique. • The hydrophobicity mechanism relies on morphology and chemical component on surface. • The hydrophobic surfaces exhibit different structural colors and a anisotropic wettability. - Abstract: Inspired by the unique creatures in the nature, the femtosecond laser technology has been usually used to fabricate the periodic microstructures due to its advantages of rapidness, simplicity, ease of large-area fabrication, and simultaneously offering dual micro/nano-scale structures simply via one-step process for a wide variety of materials. By changing the experimental conditions, multi-functional surfaces which possess superhydrophobicity and structural colors could be achieved on copper substrate. In addition, the apparent contact angle can reach 144.3° without any further modification, which also exhibits the anisotropic wettability. Moreover, it can be inferred that higher laser fluence can lead to a larger CA within a certain range. At the same time, due to the change of laser processing parameters, the obtained surfaces present different structural colors. This study may expand the applications of bio-inspired functional materials because multiple colors and hydrophobicity are both important features in the real life and industrial applications, such as display, decoration, and anti-counterfeiting technology etc.

  14. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular surfacecontours and 2D fingerprint plots has been used to scrutinize molecular shapes. The vibration properties of this structure were studied by IR spectroscopy and Raman scattering. Vibration spectra ...

  15. Facile fabrication of dendritic silver structures and their surface ...

    Indian Academy of Sciences (India)

    The dendritic or fractal Ag nanostructures have attracted the attention of scientists recently due to their attractive supramolecular structures, large surface area and excellent connectivity between the different parts of the structures. Significantly, it has been established that dendritic or fractal Ag nanostructures are an excel-.

  16. Characteristics of surface wind structure of tropical cyclones over the ...

    Indian Academy of Sciences (India)

    the effective utilization of above-mentioned multi- platform-based satellite-derived wind product is very essential to minimize the error in intensity and structure monitoring and forecast. So, a study has been undertaken to analyze the mean character- istics of surface wind distribution and hence the structure of TC based on ...

  17. Influence of the atomic structure of crystal surfaces on the surface diffusion in medium temperature range

    International Nuclear Information System (INIS)

    Cousty, J.P.

    1981-12-01

    In this work, we have studied the influence of atomic structure of crystal surface on surface self-diffusion in the medium temperature range. Two ways are followed. First, we have measured, using a radiotracer method, the self-diffusion coefficient at 820 K (0.6 T melting) on copper surfaces both the structure and the cleanliness of which were stable during the experiment. We have shown that the interaction between mobile surface defects and steps can be studied through measurements of the anisotropy of surface self diffusion. Second, the behavior of an adatom and a surface vacancy is simulated via a molecular dynamics method, on several surfaces of a Lennard Jones crystal. An inventory of possible migration mechanisms of these surface defects has been drawn between 0.35 and 0.45 Tsub(m). The results obtained with both the methods point out the influence of the surface atomic structure in surface self-diffusion in the medium temperature range [fr

  18. Structural simplification of chemical reaction networks in partial steady states.

    Science.gov (United States)

    Madelaine, Guillaume; Lhoussaine, Cédric; Niehren, Joachim; Tonello, Elisa

    2016-11-01

    We study the structural simplification of chemical reaction networks with partial steady state semantics assuming that the concentrations of some but not all species are constant. We present a simplification rule that can eliminate intermediate species that are in partial steady state, while preserving the dynamics of all other species. Our simplification rule can be applied to general reaction networks with some but few restrictions on the possible kinetic laws. We can also simplify reaction networks subject to conservation laws. We prove that our simplification rule is correct when applied to a module of a reaction network, as long as the partial steady state is assumed with respect to the complete network. Michaelis-Menten's simplification rule for enzymatic reactions falls out as a special case. We have implemented an algorithm that applies our simplification rules repeatedly and applied it to reaction networks from systems biology. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  19. Chemical Structures of Novel Maillard Reaction Products under Hyperglycemic Conditions.

    Science.gov (United States)

    Imahori, Daisuke; Matsumoto, Takahiro; Kojima, Naoto; Hasei, Tomohiro; Sumii, Megumi; Sumida, Taishi; Yamashita, Masayuki; Watanabe, Tetsushi

    2018-01-01

    Two novel and two known compounds, 4-quinolylaldoxime and indole-3-aldehyde, were isolated from a reaction mixture consisting of D-glucose and L-tryptophan at physiological temperature and pH. The chemical structures of the two novel compounds were elucidated by spectroscopic analysis such as X-ray crystallography. One of the novel compound and the indole-3-aldehyde showed mutagenicity toward Salmonella typhimurium YG1024 with S9 mix. Furthermore, 4-quinolylaldoxime was detected from streptozotocin-induced diabetic rat plasma by LC-MS/MS analysis; however, the isolated compounds were not detected in rat diet extracts. To our knowledge, this is the first report in which 4-quinolylaldoxime was detected in rat plasma. These results suggest that amino-carbonyl reaction products may be formed in diabetic condition and induce genetic damage.

  20. Lipids: From Chemical Structures, Biosynthesis, and Analyses to Industrial Applications.

    Science.gov (United States)

    Li-Beisson, Yonghua; Nakamura, Yuki; Harwood, John

    2016-01-01

    Lipids are one of the major subcellular components, and play numerous essential functions. As well as their physiological roles, oils stored in biomass are useful commodities for a variety of biotechnological applications including food, chemical feedstocks, and fuel. Due to their agronomic as well as economic and societal importance, lipids have historically been subjected to intensive studies. Major current efforts are to increase the energy density of cell biomass, and/or create designer oils suitable for specific applications. This chapter covers some basic aspects of what one needs to know about lipids: definition, structure, function, metabolism and focus is also given on the development of modern lipid analytical tools and major current engineering approaches for biotechnological applications. This introductory chapter is intended to serve as a primer for all subsequent chapters in this book outlining current development in specific areas of lipids and their metabolism.

  1. Near Surface Characterization Of Concrete Structures Using Rayleigh Waves

    Science.gov (United States)

    Al Wardany, R.; Ballivy, G.; Saleh, K.; Rhazi, J.; Gallias, J.

    2004-05-01

    The deterioration of the near surface concrete minimises the structural behaviour, capacity, and working lifespan for civil engineering structures and dams. Repair strategy and maintenance require careful examination and determination of the degraded depth. In this aim, dispersive properties of Rayleigh waves are used to detect concrete stratification and cracks. Current work focuses on an experimental study and application of multichannel Rayleigh wave methods on high concrete volumes. The method considers a wavefield in the frequency-wavenumber domain to separate existing Rayleigh modes and determine the appropriate shear wave velocity profile. The classical phase unwrapping analysis technique is also used to localise near surface cracks and defects. This new way in concrete nondestructive testing lead to a best evaluation of near surface stiffness and properties from the surface of concrete structures.

  2. Surface roughness of polyvinyl siloxane impression materials following chemical disinfection, autoclave and microwave sterilization.

    Science.gov (United States)

    Al Kheraif, Abdulaziz Abdullah

    2013-05-01

    Autoclave sterilization and microwave sterilization has been suggested as the effective methods for the disinfection of elastomeric impressions, but subjecting elastomeric impressions to extreme temperature may have adverse effects on critical properties of the elastomers. To evaluate the effect of chemical disinfection as well as autoclave and microwave sterilization on the surface roughness of elastomeric impression materials. The surface roughness of five commercially available polyvinyl siloxane impression materials (Coltene President, Affinis Perfect impression, Aquasil, 3M ESPE Express and GC Exafast) were evaluated after subjecting them to chemical disinfection, autoclaving and microwave sterilization using a Talysurf Intra 50 instrument. Twenty specimens from each material were fabricated and divided into four equal groups, three experimental and one control (n=25). The differences in the mean surface roughness between the treatment groups were recorded and statistically analyzed. No statistically significant increase in the surface roughness was observed when the specimens were subjected to chemical disinfection and autoclave sterilization, increase in roughness and discoloration was observed in all the materials when specimens were subjected to microwave sterilization. Chemical disinfection did not have a significant effect but, since it is less effective, autoclave sterilization can be considered effective and autoclaving did not show any specimen discoloration as in microwave sterilization. Microwave sterilization may be considered when impressions are used to make diagnostic casts. A significant increase in surface roughness may produce rougher casts, resulting in rougher tissue surfaces for denture and cast restorations. Autoclave sterilization of vinyl polysiloxane elastomeric impressions for 5 minutes at 134°C at 20 psi may be considered an effective method over chemical disinfection and microwave sterilization, because chemical disinfection does

  3. Specifics of adsorption and chemical processes on the surface of gamma-irradiated vanadium dioxide

    International Nuclear Information System (INIS)

    Kaurkovskaya, V.N.; Dzyubenko, L.S.; Doroshenko, V.N.; Chujko, A.A.; Shakhov, A.P.

    2006-01-01

    Effect of γ-irradiation on electrophysical properties and processes of thermal desorption of water from the surface of vanadium oxides V 2 O 3 -VO 2-δ -VO 2+δ -V 2 O 5 was investigated by derivatography and electric conductivity. Content of adsorbed water at the surface and phase composition of the surface was demonstrated to change under the action of low radiation doses. Surface electric conductivity of the irradiated samples VO 2-δ in the process of chemical reactions of adsorbed following irradiation benzoic acid and ethanol was established to be much above than in irradiated-free ones. It is presumed that metal-semiconductor phase transition at the surface of VO 2-δ during chemical reaction is intensified by irradiation [ru

  4. The physical structure of the oceanic surface-layer

    Energy Technology Data Exchange (ETDEWEB)

    Fedorov, K.N.

    1981-01-01

    A study is presented of the structure of the near-surface layer of the ocean under various hydrometeorological conditions. Such a study allows the isolation of border measures for a four characteristic regime for the top ocean layer: 1) intensive wind-wave mixing; 2) Langmuir circulation; 3) intense solar heating during still and calm weather (with and without internal wave modulations); 4) a pressing-out of surface sediment. It is demonstrated that the spatial temperature change in the ocean surface, the thermal structure, and the heat attainment in the top layer have various characteristics during different regimes and this must be considered during the measuring of the ocean surface temperature with the contact method as well as during the comparison of contact and satallite data on the ocean surface temperature. The necessity for more research in this area is underscored.

  5. A genetic algorithm approach in interface and surface structure optimization

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jian [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    The thesis is divided into two parts. In the first part a global optimization method is developed for the interface and surface structures optimization. Two prototype systems are chosen to be studied. One is Si[001] symmetric tilted grain boundaries and the other is Ag/Au induced Si(111) surface. It is found that Genetic Algorithm is very efficient in finding lowest energy structures in both cases. Not only existing structures in the experiments can be reproduced, but also many new structures can be predicted using Genetic Algorithm. Thus it is shown that Genetic Algorithm is a extremely powerful tool for the material structures predictions. The second part of the thesis is devoted to the explanation of an experimental observation of thermal radiation from three-dimensional tungsten photonic crystal structures. The experimental results seems astounding and confusing, yet the theoretical models in the paper revealed the physics insight behind the phenomena and can well reproduced the experimental results.

  6. Nanoscale Structuring of Surfaces by Using Atomic Layer Deposition.

    Science.gov (United States)

    Sobel, Nicolas; Hess, Christian

    2015-12-07

    Controlled structuring of surfaces is interesting for a wide variety of areas, including microelectronic device fabrication, optical devices, bio(sensing), (electro-, photo)catalysis, batteries, solar cells, fuel cells, and sorption. A unique feature of atomic layer deposition (ALD) is the possibility to form conformal uniform coatings on arbitrarily shaped materials with controlled atomic-scale thickness. In this Minireview, we discuss the potential of ALD for the nanoscale structuring of surfaces, highlighting its versatile application to structuring both planar substrates and powder materials. Recent progress in the application of ALD to porous substrates has even made the nanoscale structuring of high-surface-area materials now feasible, thereby enabling novel applications, such as those in the fields of catalysis and alternative energy. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Structural and chemical characterization of complex nanomaterials at atomic resolution

    Science.gov (United States)

    Sanchez, Sergio I.

    Catalytic and energetic nanomaterials are analyzed chemically and structurally in atomistic detail. Examination of the prototypical industrial catalyst Pt catalysts supported on gamma-Al2O3 using X-ray absorption spectroscopy (XAS) and scanning transmission electron microscopy (STEM) revealed non-bulk-like behavior. Anomalous, temperature-dependent structural dynamics were characterized in the form of negative thermal expansion (NTE) and abnormal levels of disorder. To examine a less complex system, electrocatalytically-active, core-shell nanostructures assembled from Pt and Pd were synthesized and subsequently examined using spherical aberration-corrected STEM (Cs-STEM) and high-energy X-ray diffraction (XRD). Atomically resolved micrographs provide significant insight into the differences in crystallinity and metal-atom bonding between Pt and Pd. The apparent structural dichotomy between Pt and Pd was extended to studying the differences in nanostructure between other third row fcc transition metals (3M -- Ir, Pt, and Au) and their second row counterparts (2M -- Rh, Pd, and Ag). With the use of Cs-STEM and atomic pair distribution function (PDF) measurements it was determined that the Au, Pt and Ir nanocrystals were more crystalline than their Ag, Pd and Rh analogues and that the 3M series was capable of imparting its crystal structure onto the atoms from the 2M series. Lastly, we looked at highly-reactive Al crystals and their successive passivation by secondary transition metals (Cu, Ni, Ag, Pd, Au and Pt). Rather than affording a uniform, monolayer coverage, C s-STEM, XRD and energy dispersive X-ray spectroscopy revealed unalloyed, particulate deposits of the secondary metal on the Al.

  8. Scale-adaptive surface modeling of vascular structures

    Directory of Open Access Journals (Sweden)

    Ma Xin

    2010-11-01

    Full Text Available Abstract Background The effective geometric modeling of vascular structures is crucial for diagnosis, therapy planning and medical education. These applications require good balance with respect to surface smoothness, surface accuracy, triangle quality and surface size. Methods Our method first extracts the vascular boundary voxels from the segmentation result, and utilizes these voxels to build a three-dimensional (3D point cloud whose normal vectors are estimated via covariance analysis. Then a 3D implicit indicator function is computed from the oriented 3D point cloud by solving a Poisson equation. Finally the vessel surface is generated by a proposed adaptive polygonization algorithm for explicit 3D visualization. Results Experiments carried out on several typical vascular structures demonstrate that the presented method yields both a smooth morphologically correct and a topologically preserved two-manifold surface, which is scale-adaptive to the local curvature of the surface. Furthermore, the presented method produces fewer and better-shaped triangles with satisfactory surface quality and accuracy. Conclusions Compared to other state-of-the-art approaches, our method reaches good balance in terms of smoothness, accuracy, triangle quality and surface size. The vessel surfaces produced by our method are suitable for applications such as computational fluid dynamics simulations and real-time virtual interventional surgery.

  9. Characterization and anti-settlement aspects of surface micro-structures from Cancer pagurus

    International Nuclear Information System (INIS)

    Sullivan, T; Regan, F; McGuinness, K; Connor, N E O’

    2014-01-01

    Tuning surface and material properties to inhibit or prevent settlement and attachment of microorganisms is of interest for applications such as antifouling technologies. Here, optimization of nano- and microscale structures on immersed surfaces can be utilized to improve cell removal while reducing adhesion strength and the likelihood of initial cellular attachment. Engineered surfaces capable of controlling cellular behaviour under natural conditions are challenging to design due to the diversity of attaching cell types in environments such as marine waters, where many variations in cell shape, size and adhesion strategy exist. Nevertheless, understanding interactions between a cell and a potential substrate for adhesion, including topographically driven settlement cues, offers a route to designing surfaces capable of controlling cell settlement. Biomimetic design of artificial surfaces, based upon microscale features from natural surfaces, can be utilized as model surfaces to understand cell–surface interactions. The microscale surface features of the carapace from the crustacean Cancer pagurus has been previously found to influence the rate of attachment of particular organisms when compared to smooth controls. However, the nature of microscale topographic features from C. pagurus have not been examined in sufficient detail to allow design of biomimetic surfaces. In this work, the spatial distribution, chemical composition, size and shape descriptors of microscale surface features from C. pagurus are characterized in detail for the first time. Additionally, the influence of topography from C. pagurus on the settlement of marine diatoms is examined under field conditions. (paper)

  10. Surface chemical reactions induced by molecules electronically-excited in the gas

    DEFF Research Database (Denmark)

    Petrunin, Victor V.

    2011-01-01

    and alignment are taking place, guiding all the molecules towards the intersections with the ground state PES, where transitions to the ground state PES will occur with minimum energy dissipation. The accumulated kinetic energy may be used to overcome the chemical reaction barrier. While recombination chemical...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis.......We present a model suggesting high chemical activity of electronically-excited molecules colliding with an isolator surface. Initial photochemical event is accounted for as the result of molecular evolution on the electronically-excited potential energy surface (PES), where acceleration...

  11. Importance of surface structure on dissolution of fluorite: Implications for surface dynamics and dissolution rates

    Science.gov (United States)

    Godinho, J. R. A.; Piazolo, S.; Balic-Zunic, T.

    2014-02-01

    Dissolution rates are usually calculated as a function of surface area, which is assumed to remain constant ignoring the changes occurring on the surface during dissolution. Here we present a study of how topography of natural fluorite surfaces with different orientation changes during up to 3200 h of dissolution. Results are analyzed in terms of changes in surface area, surface reactivity and dissolution rates. All surfaces studied present fast changes in topography during the initial 200 h of dissolution. The controlling factors that cause the development of topography are the stability of the step edges forming the initial surface and its inclination to the closest stable planes, which are specific for each surface orientation. During an initial dissolution regime dissolution rates decrease significantly, even though the total surface area increases. During a second dissolution regime, some surfaces continue to present significant changes in topography, while for others the topography tends to remain approximately constant. The observed variation of dissolution rates are attributed to a decrease of the density of step edges on the surface and the continuous increase in exposure of more stable surfaces. Calculations of dissolution rates, which assume that dissolution rates are directly proportional to surface area, are not valid for the type of surfaces studied. Instead, to develop accurate kinetic dissolution models and more realistic stochastic dissolution simulations the surface reactivity, determined by the relative stability of the planes and type of edges that constitute a surface needs to be considered. Significant differences between dissolution rates calculated based on surface area alone, and based on surface reactivity are expected for materials with the fluorite structure.

  12. Identification card and codification of the chemical and morphological characteristics of 14 dental implant surfaces.

    Science.gov (United States)

    Dohan Ehrenfest, David M; Vazquez, Lydia; Park, Yeong-Joon; Sammartino, Gilberto; Bernard, Jean-Pierre

    2011-10-01

    Dental implants are commonly used in daily practice; however, most surgeons do not really know the characteristics of these biomedical devices they are placing in their patients. The objective of this work is to describe the chemical and morphological characteristics of 14 implant surfaces available on the market and to establish a simple and clear identification (ID) card for all of them, following the classification procedure developed in the Dohan Ehrenfest et al (2010) Codification (DEC) system. Fourteen implant surfaces were characterized: TiUnite (Nobel Biocare), Ospol (Ospol), Kohno HRPS (Sweden & Martina), Osseospeed (AstraTech), Ankylos (Dentsply Friadent), MTX (Zimmer), Promote (Camlog), BTI Interna (Biotechnology Institute), EVL Plus (SERF), Twinkon Ref (Tekka), Ossean (Intra-Lock), NanoTite (Biomet 3I), SLActive (ITI Straumann), Integra-CP/NanoTite (Bicon). Three samples of each implant were analyzed. Superficial chemical composition was analyzed using X-ray photoelectron spectroscopy/electron spectroscopy for chemical analysis, and the 100 nm in-depth profile was established using Auger electron spectroscopy. The microtopography was quantified using light interferometry. The general morphology and nanotopography were evaluated using a field emission-scanning electron microscope. Finally, the characterization code of each surface was established using the DEC system, and the main characteristics of each surface were summarized in a reader-friendly ID card. From a chemical standpoint, of the 14 different surfaces, 10 were based on a commercially pure titanium (grade 2 or 4), 3 on a titanium-aluminum alloy (grade 5 titanium), and one on a calcium phosphate core. Nine surfaces presented different forms of chemical impregnation or discontinuous coating of the titanium core, and 3 surfaces were covered with residual aluminablasting particles. Twelve surfaces presented different degrees of inorganic pollutions, and 2 presented a severe organic pollution

  13. Interaction of ammonium with birnessite: Evidence of a chemical and structural transformation in alkaline aqueous medium

    Science.gov (United States)

    Boumaiza, Hella; Coustel, Romain; Despas, Christelle; Ruby, Christian; Bergaoui, Latifa

    2018-02-01

    The ammonium cation interaction with Na-birnessite in aqueous alkaline medium was studied. Solution and solid analysis give evidence that birnessite is not only acting as a cationic exchanger toward NH4+. The surface analysis performed by XPS showed that N1s spectra are characterized by the existence of two different environments: one assignable to an interlayer NH4+ and the second to a chemisorbed N-species. Structural and chemical transformations were observed on birnessite with nitrogen mass balance deficit. The monitoring of NH4+, Na+, Mn2+, NO3- and NO2- and solid changes (average oxidation state of Mn, cation exchange capacity, solid nitrogen content and symmetry evolution identified by XRD and FTIR) indicate unambiguously that NH4+ reacts chemically with the birnessite.

  14. Superhydrophobicity of biological and technical surfaces under moisture condensation: stability in relation to surface structure.

    Science.gov (United States)

    Mockenhaupt, Bernd; Ensikat, Hans-Jürgen; Spaeth, Manuel; Barthlott, Wilhelm

    2008-12-02

    The stability of superhydrophobic properties of eight plants and four technical surfaces in respect to water condensation has been compared. Contact and sliding angles were measured after application of water drops of ambient temperature (20 degrees C) onto cooled surfaces. Water evaporating from the drops condensed, due to the temperature difference between the drops and the surface, on the cooled samples, forming "satellite droplets" in the vicinity of the drops. Surface cooling to 15, 10, and 5 degrees C showed a gradual decrease of superhydrophobicity. The decrease was dependent on the specific surface architecture of the sample. The least decrease was found on hierarchically structured surfaces with a combination of a coarse microstructure and submicrometer-sized structures, similar to that of the Lotus leaf. Control experiments with glycerol droplets, which show no evaporation, and thus no condensation, were carried out to verify that the effects with water were caused by condensation from the drop (secondary condensation). Furthermore, the superhydrophobic properties after condensation on cooled surfaces from a humid environment for 10 min were examined. After this period, the surfaces were covered with spherical water droplets, but most samples retained their superhydrophobicity. Again, the best stability of the water-repellent properties was found on hierarchically structured surfaces similar to that of the Lotus leaf.

  15. SurfCut: Surfaces of Minimal Paths From Topological Structures

    KAUST Repository

    Algarni, Marei Saeed Mohammed

    2017-04-30

    We present SurfCut, an algorithm for extracting a smooth, simple surface with an unknown 3D curve boundary from a noisy 3D image and a seed point. Our method is built on the novel observation that certain ridge curves of a function defined on a front propagated using the Fast Marching algorithm lie on the surface. Our method extracts and cuts these ridges to form the surface boundary. Our surface extraction algorithm is built on the novel observation that the surface lies in a valley of the distance from Fast Marching. We show that the resulting surface is a collection of minimal paths. Using the framework of cubical complexes and Morse theory, we design algorithms to extract these critical structures robustly. Experiments on three 3D datasets show the robustness of our method, and that it achieves higher accuracy with lower computational cost than state-of-the-art.

  16. SurfCut: Surfaces of Minimal Paths From Topological Structures

    KAUST Repository

    Algarni, Marei Saeed Mohammed

    2018-03-05

    We present SurfCut, an algorithm for extracting a smooth, simple surface with an unknown 3D curve boundary from a noisy image and a seed point. Our method is built on the novel observation that certain ridge curves of a function defined on a front propagated using the Fast Marching algorithm lie on the surface. Our method extracts and cuts these ridges to form the surface boundary. Our surface extraction algorithm is built on the novel observation that the surface lies in a valley of the distance from Fast Marching. We show that the resulting surface is a collection of minimal paths. Using the framework of cubical complexes and Morse theory, we design algorithms to extract these critical structures robustly. Experiments on three 3D datasets show the robustness of our method, and that it achieves higher accuracy with lower computational cost than state-of-the-art.

  17. Ab initio studies of equations of state and chemical reactions of reactive structural materials

    Science.gov (United States)

    Zaharieva, Roussislava

    subject of studies of the shock or thermally induced chemical reactions of the two solids comprising these reactive materials, from first principles, is a relatively new field of study. The published literature on ab initio techniques or quantum mechanics based approaches consists of the ab initio or ab initio-molecular dynamics studies in related fields that contain a solid and a gas. One such study in the literature involves a gas and a solid. This is an investigation of the adsorption of gasses such as carbon monoxide (CO) on Tungsten. The motivation for these studies is to synthesize alternate or synthetic fuel technology by Fischer-Tropsch process. In this thesis these studies are first to establish the procedure for solid-solid reaction and then to extend that to consider the effects of mechanical strain and temperature on the binding energy and chemisorptions of CO on tungsten. Then in this thesis, similar studies are also conducted on the effect of mechanical strain and temperature on the binding energies of Titanium and hydrogen. The motivations are again to understand the method and extend the method to such solid-solid reactions. A second motivation is to seek strained conditions that favor hydrogen storage and strain conditions that release hydrogen easily when needed. Following the establishment of ab initio and ab initio studies of chemical reactions between a solid and a gas, the next step of research is to study thermally induced chemical reaction between two solids (Ni+Al). Thus, specific new studies of the thesis are as follows: (1) Ab initio Studies of Binding energies associated with chemisorption of (a) CO on W surfaces (111, and 100) at elevated temperatures and strains and (b) adsorption of hydrogen in titanium base. (2) Equations of state of mixtures of reactive material structures from ab initio methods. (3) Ab initio studies of the reaction initiation, transition states and reaction products of intermetallic mixtures of (Ni+Al) at elevated

  18. Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface.

    Science.gov (United States)

    Zhou, Xueyao; Nattino, Francesco; Zhang, Yaolong; Chen, Jun; Kroes, Geert-Jan; Guo, Hua; Jiang, Bin

    2017-11-22

    A fifteen-dimensional global potential energy surface for the dissociative chemisorption of methane on the rigid Ni(111) surface is developed by a high fidelity fit of ∼200 000 DFT energy points computed using a specific reaction parameter density functional designed to reproduce experimental data. The permutation symmetry and surface periodicity are rigorously enforced using the permutation invariant polynomial-neural network approach. The fitting accuracy of the potential energy surface is thoroughly investigated by examining both static and dynamical attributes of CHD 3 dissociation on the frozen surface. This potential energy surface is expected to be chemically accurate as after correction for surface temperature effects it reproduces the measured initial sticking probabilities of CHD 3 on Ni(111) for various incidence conditions.

  19. The Chemistry of Inorganic Precursors during the Chemical Deposition of Films on Solid Surfaces.

    Science.gov (United States)

    Barry, Seán T; Teplyakov, Andrew V; Zaera, Francisco

    2018-03-20

    The deposition of thin solid films is central to many industrial applications, and chemical vapor deposition (CVD) methods are particularly useful for this task. For one, the isotropic nature of the adsorption of chemical species affords even coverages on surfaces with rough topographies, an increasingly common requirement in microelectronics. Furthermore, by splitting the overall film-depositing reactions into two or more complementary and self-limiting steps, as it is done in atomic layer depositions (ALD), film thicknesses can be controlled down to the sub-monolayer level. Thanks to the availability of a vast array of inorganic and metalorganic precursors, CVD and ALD are quite versatile and can be engineered to deposit virtually any type of solid material. On the negative side, the surface chemistry that takes place in these processes is often complex, and can include undesirable side reactions leading to the incorporation of impurities in the growing films. Appropriate precursors and deposition conditions need to be chosen to minimize these problems, and that requires a proper understanding of the underlying surface chemistry. The precursors for CVD and ALD are often designed and chosen based on their known thermal chemistry from inorganic chemistry studies, taking advantage of the vast knowledge developed in that field over the years. Although a good first approximation, however, this approach can lead to wrong choices, because the reactions of these precursors at gas-solid interfaces can be quite different from what is seen in solution. For one, solvents often aid in the displacement of ligands in metalorganic compounds, providing the right dielectric environment, temporarily coordinating to the metal, or facilitating multiple ligand-complex interactions to increase reaction probabilities; these options are not available in the gas-solid reactions associated with CVD and ALD. Moreover, solid surfaces act as unique "ligands", if these reactions are to be

  20. Improvement of Surface Properties of CP-Titanium by Thermo-Chemical Treatment (TCT) Process

    International Nuclear Information System (INIS)

    Jeong, Hyeon-Gyeong; Hur, Bo-Young; Lee, Dong-Geun; Lee, Yong-Tai; Yaskiv, O.

    2011-01-01

    The thermo-chemical treatment (TCT) process was applied to achieve surface hardening of CP titanium. The following three different surface modification conditions were tested so that the best surface hardening process could be selected:(a) PVD, (b) TCT+PVD, and (c) TCT+Aging+PVD. These specimens were tested and analyzed in terms of surface roughness, wear, friction coefficient, and the gradient of hardening from the surface of the matrix. The three test conditions were all beneficial to improve the surface hardness of CP titanium. Moreover, the TCT treated specimens, that is, (b) and (c), showed significantly improved surface hardness and low friction coefficients through the thickness up to 100um. This is due to the functionally gradient hardened surface improvement by the diffused interstitial elements. The hardened surface also showed improvement in bonding between the PVD and TCT surface, and this leads to improvement in wear resistance. However, TCT after aging treatment did not show much improvement in surface properties compared to TCT only. For the best surface hardening on CP titanium, TCT+PVD has advantages in surface durability and economics.

  1. Electronic structure, molecular bonding and potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  2. Three-dimensional chemical structure of the INEL aquifer system near the Idaho Chemical Processing Plant

    International Nuclear Information System (INIS)

    McCurry, M.; Estes, M.; Fromm, J.; Welhan, J.; Barrash, W.

    1994-01-01

    Sampling and analysis from the Snake River Plain aquifer using a stainless-steel and teflon constructed straddle-packer system has established detailed vertical profiles of aquifer chemistry from three wells near a major source of low-level waste injection at the Idaho Chemical Processing Plant. Multiple intervals, varying from 4.6 to 6.1 m in length, were sampled between the water table (140.5 mbls - meters below land surface), and approximately 200 mbls to obtain a wide spectrum of metals, anions, radiological and organic components analyses. Measurements were also made at the well sites of important transient parameters (T, Eh, Fe 3+ , Fe 2+ , DO and SC). The principal purpose of this ongoing work is to improve our understanding of the third (i.e. vertical) dimension of aquifer chemistry at the INEL as a basis for critically evaluating site-wide monitoring procedures, and, ultimately, for improving fate and transport models for aquifer contaminants within basalt-hosted aquifers. Chemical and radiological data indicates that substantial systematic vertical and lateral variations occur in the aquifer hydrochemistry - in particular for conservative radiological nuclide concentrations. Radiological data define a three-layered zonation. Ground water within upper and lower zones contain up to 10 times higher concentrations of H-3 and I-129 than in the middle zone. Sr-90 activity is decoupled from H-3 and I-129-relatively high activity was detected within the upper zone nearest the ICPP, but activities elsewhere are very low. 27 refs., 4 figs., 1 tab

  3. Effect of surface carbon contamination on the chemical states of N-doped ZnO thin films

    Science.gov (United States)

    Zhang, Hong; Li, Wanjun; Qin, Guoping; Fang, Liang; Ruan, Haibo; Tan, Mi; Wu, Fang; Kong, Chunyang

    2018-02-01

    Nitrogen-doped ZnO thin films [ZnO:N] and intentional surface carbon-contaminated ZnO:N thin films [ZnO:N@C] were grown on quartz substrates by radio frequency magnetron sputtering deposition method. The structural, electrical and optical properties as well as chemical states of elements were investigated by means of X-ray diffraction (XRD), Hall effect measurement (Hall), UV-Vis-Near infrared spectrophotometer and X-ray photoelectron spectroscopy (XPS). The results indicate that surface carbon contamination almost does not affect the band gap of ZnO:N thin films but has a strong impact on the crystal quality of ZnO:N thin film surface and results in a significant increase in tensile stress. The XPS analysis shows that the effect of surface carbon contamination treatment on the chemical states of ZnO:N thin films is remarkable. Because the stability of Zn-N bonds in N-rich local environments is nowhere near that of those in O-rich local environments, the N atoms in N-rich local environments easily bond with surface carbon atoms to form undesirable C-N bonds, thus resulting in a decrease of NO acceptors in N-rich local environments. Obviously, it is unfavorable to subsequently prepare high stability of N-doped p-type ZnO thin films.

  4. Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces

    Science.gov (United States)

    Olceroglu, Emre

    Because of their adjustable wetting characteristics, micro/nanostructured surfaces are attractive for the enhancement of phase-change heat transfer where liquid-solid-vapor interactions are important. Condensation, evaporation, and boiling processes are traditionally used in a variety of applications including water harvesting, desalination, industrial power generation, HVAC, and thermal management systems. Although they have been studied by numerous researchers, there is currently a lack of understanding of the underlying mechanisms by which structured surfaces improve heat transfer during phase-change. This PhD dissertation focuses on condensation onto engineered surfaces including fabrication aspect, the physics of phase-change, and the operational limitations of engineered surfaces. While superhydrophobic condensation has been shown to produce high heat transfer rates, several critical issues remain in the field. These include surface manufacturability, heat transfer coefficient measurement limitations at low heat fluxes, failure due to surface flooding at high supersaturations, insufficient modeling of droplet growth rates, and the inherent issues associated with maintenance of non-wetted surface structures. Each of these issues is investigated in this thesis, leading to several contributions to the field of condensation on engineered surfaces. A variety of engineered surfaces have been fabricated and characterized, including nanostructured and hierarchically-structured superhydrophobic surfaces. The Tobacco mosaic virus (TMV) is used here as a biological template for the fabrication of nickel nanostructures, which are subsequently functionalized to achieve superhydrophobicity. This technique is simple and sustainable, and requires no applied heat or external power, thus making it easily extendable to a variety of common heat transfer materials and complex geometries. To measure heat transfer rates during superhydrophobic condensation in the presence of non

  5. Influences of chemical aging on the surface morphology and crystallization behavior of basaltic glass fibers

    DEFF Research Database (Denmark)

    Lund, Majbritt Deichgræber; Yue, Yuanzheng

    2008-01-01

    The impact of aging in high humidity and water on the surface morphology and crystallization behavior of basaltic glass fibers has been studied using scanning electron microscopy, transmission electron microscopy, calorimetry and X-ray diffraction. The results show that interaction between...... the fibers and the surrounding media (high humidity or water at 70 C) leads to chemical changes strongly affecting the surface morphology. The crystallization peak temperature of the basaltic glass fibers are increased without changing the onset temperature, this may be caused by a chemical depletion...

  6. Surface-dependent chemical equilibrium constants and capacitances for bare and 3-cyanopropyldimethylchlorosilane coated silica nanochannels

    DEFF Research Database (Denmark)

    Andersen, Mathias Bækbo; Frey, Jared; Pennathur, Sumita

    2011-01-01

    , and pK+ are constant and independent of surface composition. Our theoretical model consists of three parts: (i) a chemical equilibrium model of the bare or coated wall, (ii) a chemical equilibrium model of the buffered bulk electrolyte, and (iii) a self-consistent Gouy–Chapman–Stern triple-layer model...... of the electrochemical double layer coupling these two equilibrium models. To validate our model, we used both pH-sensitive dye-based capillary filling experiments as well as electro-osmotic current-monitoring measurements. Using our model we predict the dependence of ζ potential, surface charge density, and capillary...

  7. Influence of surface tension changes on hydrodynamic flow induced by traveling chemical waves

    Science.gov (United States)

    Matthiessen, Kai; Wilke, Hermann; Müller, Stefan C.

    1996-06-01

    Chemical waves in a thin layer of a Belousov-Zhabotinsky reaction solution induce convective flow in the reaction medium. The mechanism of this chemically driven convection is investigated with space-resolved velocimetry, and simulated numerically solving modified Oregonator model equations and the Navier-Stokes equation. To decide whether the flow is driven by surface tension gradients or density gradients the results of the simulations are compared with experimental data. Analysis of the vertical distribution of the horizontal flow velocity suggests that in the mechanism of flow generation surface effects are dominant.

  8. Structural and vibrational studies of clean and chemisorbed metal surfaces

    International Nuclear Information System (INIS)

    Jiang, Qing-Tang.

    1992-01-01

    Using Medium Energy Ion Scattering, we have studied the structural and vibrational properties of a number of clean and chemisorbed metal surfaces. The work presented in this thesis is mainly of a fundamental nature. However, it is believed that an atomistic understanding of the forces that affect surface structural and vibrational properties can have a beneficial impact on a large number of areas of applied nature. We find that the surface structure of Cu(001) follows the common trend for metal surfaces, where a small oscillatory relaxation exists beginning with a slight contraction in the top layer. In addition, the surface vibrational amplitude is enhanced (as s usually the case) by ∼80%. A detailed analysis of our data shows an unexpected anisotropy of the vibrational amplitude, such that the out-of-plane vibrational amplitude is 30% smaller than the in-plane vibrational amplitude. The unexpected results may imply a large tensile stress on Cu(001). Upon adsorption of 1/4 of a monolayer of S, a p(2 x 2)-S/Cu(001) surface is created. This submonolayer amount of S atoms makes the surface bulk-like, in which the anisotropy of the surface vibrations is removed and the first interlayer contraction is lifted. By comparing our model to earlier contradictory results on this controversial system. We find excellent agreement with a recent LEED study. The presence of 0.1 monolayer of Ca atoms on the Au(113) surface induces a drastic atomic rearrangements, in which half of the top layer Au atoms are missing and a (1 x 2) symmetry results. In addition, the first interlayer spacing of Au(113) is significantly reduced. Our results are discussed in terms of the energy balance between competing surface electronic charge densities

  9. Surface and Core Electronic Structure of Oxidized Silicon Nanocrystals

    Directory of Open Access Journals (Sweden)

    Noor A. Nama

    2010-01-01

    Full Text Available Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to simulate silicon nanocrystals between 216 and 1000 atoms (1.6–2.65 nm in diameter that include Bravais and primitive cell multiples. The investigated properties include core and oxidized surface properties. Results revealed that electronic properties converge to some limit as the size of the nanocrystal increases. Increasing the size of the core of a nanocrystal resulted in an increase of the energy gap, valence band width, and cohesive energy. The lattice constant of the core and oxidized surface parts shows a decreasing trend as the nanocrystal increases in a size that converges to 5.28 Ǻ in a good agreement with the experiment. Surface and core convergence to the same lattice constant reflects good adherence of oxide layer at the surface. The core density of states shows highly degenerate states that split at the oxygenated (001-(1×1 surface due to symmetry breaking. The nanocrystal surface shows smaller gap and higher valence and conduction bands when compared to the core part, due to oxygen surface atoms and reduced structural symmetry. The smaller surface energy gap shows that energy gap of the nanocrystal is controlled by the surface part. Unlike the core part, the surface part shows a descending energy gap that proves its obedience to quantum confinement effects. Nanocrystal geometry proved to have some influence on all electronic properties including the energy gap.

  10. Nonlinear Tamm states and surface effects in periodic photonic structures

    International Nuclear Information System (INIS)

    Kivshar, Yu S

    2008-01-01

    We present a brief overview of the basic concepts and important experimental observations of the effect of light localization near the surfaces of truncated periodic photonic structures. In particular, we discuss the formation of nonlinear localized modes and discrete surface solitons near the edges of nonlinear optical waveguide arrays and two-dimensional photonic lattices. We draw an analogy between the nonlinear surface optical modes and the surface Tamm states known in the electronic theory. We discuss the crossover between discrete solitons in the array and surface solitons at the edge of the array by analyzing the families of even and odd nonlinear localized modes located at finite distances from the edge of a waveguide array. We discuss various generalization of this concept including surface solitons in chirped lattices, multi-gap vector surface solitons, polychromatic surface states generated by a supercontinuum source, surface modes in two-dimensional photonic lattices, and spatiotemporal surface solitons. Finally, we discuss briefly several other related concepts including the enhanced beaming of light from subwavelength waveguides in photonic crystals

  11. Crystallography and surface structure an introduction for surface scientists and nanoscientists

    CERN Document Server

    Hermann, Klaus

    2017-01-01

    A valuable learning tool as well as a reference, this book provides students and researchers in surface science and nanoscience with the theoretical crystallographic foundations, which are necessary to understand local structure and symmetry of bulk crystals, including ideal and real single crystal surfaces. The author deals with the subject at an introductory level, providing numerous graphic examples to illustrate the mathematical formalism. The book brings together and logically connects many seemingly disparate structural issues and notations used frequently by surface scientists and nanoscientists. Numerous exercises of varying difficulty, ranging from simple questions to small research projects, are included to stimulate discussions about the different subjects.

  12. Physical and chemical characterization methods of surfaces and interfaces; Methodes de caracterisation physico-chimique des surfaces et des interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Barthes-Labrousse, M.G. [Centre d`Etudes de Chimie Metallurgique, 94 - Vitry-sur-Seine (France)

    1997-12-31

    The main physical and chemical characterization techniques of surfaces and interfaces are presented. There are: Auger electron spectroscopy, photoelectron spectroscopies (XPS and UPS), secondary ions mass spectroscopy (SIMS), infrared and Raman spectroscopies, electron energy loss spectroscopy (EELS and HREELS) and atomic force microscopy (AFM). For each method is given the theoretical principle, the apparatus and the main uses of the techniques. (O.M.) 27 refs.

  13. Chemical and structural characterization of copper adsorbed on mosses (Bryophyta)

    Energy Technology Data Exchange (ETDEWEB)

    González, Aridane G., E-mail: aridaneglez@gmail.com [GET (Géosciences Environnement Toulouse) UMR 5563CNRS, 14 Avenue Edouard Belin, F-31400 Toulouse (France); Jimenez-Villacorta, Felix [Instituto de Ciencia de Materiales Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Beike, Anna K. [Plant Biotechnology, Faculty of Biology, University of Freiburg, Schaenzlestrasse 1, 79104 Freiburg (Germany); State Museum of Natural History Stuttgart, Rosenstein 1, 70191 Stuttgart (Germany); Reski, Ralf [Plant Biotechnology, Faculty of Biology, University of Freiburg, Schaenzlestrasse 1, 79104 Freiburg (Germany); BIOSS—Centre for Biological Signalling Studies, 79104 Freiburg (Germany); FRIAS—Freiburg Institute for Advanced Studies, 79104 Freiburg (Germany); Adamo, Paola [Department of Agricultural Sciences, University of Naples Federico II, Via Università 100, 80055 Naples (Italy); Pokrovsky, Oleg S. [GET (Géosciences Environnement Toulouse) UMR 5563CNRS, 14 Avenue Edouard Belin, F-31400 Toulouse (France); BIO-GEO-CLIM Laboratory, Tomsk State University, Tomsk (Russian Federation); Institute of Ecological Problems of the North, Russian Academy of Science, Arkhangelsk (Russian Federation)

    2016-05-05

    Highlights: • Cu{sup 2+} was adsorbed on four mosses used in moss-bag pollution monitoring technique. • Thermodynamic approach was used to model Cu speciation based on XAS results. • All studied mosses have ∼4.5 O/N atoms at ∼1.95 Å around Cu likely in a pseudo-square geometry. • Cu(II)-carboxylates and Cu(II)-phosphoryls are the main moss surface binding groups. • Moss growing in batch reactor yielded ∼20% of Cu(I) in the form of Cu–S(CN) complexes. - Abstract: The adsorption of copper on passive biomonitors (devitalized mosses Hypnum sp., Sphagnum denticulatum, Pseudoscleropodium purum and Brachythecium rutabulum) was studied under different experimental conditions such as a function of pH and Cu concentration in solution. Cu assimilation by living Physcomitrella patents was also investigated. Molecular structure of surface adsorbed and incorporated Cu was studied by X-ray Absorption Spectroscopy (XAS). Devitalized mosses exhibited the universal adsorption pattern of Cu as a function of pH, with a total binding sites number 0.05–0.06 mmolg{sub dry}{sup −1} and a maximal adsorption capacity of 0.93–1.25 mmolg{sub dry}{sup −1} for these devitalized species. The Extended X-ray Absorption Fine Structure (EXAFS) fit of the first neighbor demonstrated that for all studied mosses there are ∼4.5 O/N atoms around Cu at ∼1.95 Å likely in a pseudo-square geometry. The X-ray Absorption Near Edge Structure (XANES) analysis demonstrated that Cu(II)-cellulose (representing carboxylate groups) and Cu(II)-phosphate are the main moss surface binding moieties, and the percentage of these sites varies as a function of solution pH. P. patens exposed during one month to Cu{sup 2+} yielded ∼20% of Cu(I) in the form of Cu–S(CN) complexes, suggesting metabolically-controlled reduction of adsorbed and assimilated Cu{sup 2+}.

  14. Laser Surface Preparation for Adhesive Bonding of Aerospace Structural Composites

    Science.gov (United States)

    Belcher, M. A.; Wohl, C. J.; Hopkins, J. W.; Connell, J. W.

    2010-01-01

    Adhesive bonds are critical to the integrity of built-up structures. Disbonds can often be detected but the strength of adhesion between surfaces in contact is not obtainable without destructive testing. Typically the number one problem in a bonded structure is surface contamination, and by extension, surface preparation. Standard surface preparation techniques, including grit blasting, manual abrasion, and peel ply, are not ideal because of variations in their application. Etching of carbon fiber reinforced plastic (CFRP) panels using a neodymium-doped yttrium aluminum garnet (Nd:YAG) laser appears to be a highly precise and promising way to both clean a composite surface prior to bonding and provide a bond-promoting patterned surface akin to peel ply without the inherent drawbacks from the same (i.e., debris and curvature). CFRP surfaces prepared using laser patterns conducive to adhesive bonding were compared to typical pre-bonding surface treatments through optical microscopy, contact angle goniometry, and post-bonding mechanical testing.

  15. Assembly, Structure, and Functionality of Metal-Organic Networks and Organic Semiconductor Layers at Surfaces

    Science.gov (United States)

    Tempas, Christopher D.

    Self-assembled nanostructures at surfaces show promise for the development of next generation technologies including organic electronic devices and heterogeneous catalysis. In many cases, the functionality of these nanostructures is not well understood. This thesis presents strategies for the structural design of new on-surface metal-organic networks and probes their chemical reactivity. It is shown that creating uniform metal sites greatly increases selectivity when compared to ligand-free metal islands. When O2 reacts with single-site vanadium centers, in redox-active self-assembled coordination networks on the Au(100) surface, it forms one product. When O2 reacts with vanadium metal islands on the same surface, multiple products are formed. Other metal-organic networks described in this thesis include a mixed valence network containing Pt0 and PtII and a network where two Fe centers reside in close proximity. This structure is stable to temperatures >450 °C. These new on-surface assemblies may offer the ability to perform reactions of increasing complexity as future heterogeneous catalysts. The functionalization of organic semiconductor molecules is also shown. When a few molecular layers are grown on the surface, it is seen that the addition of functional groups changes both the film's structure and charge transport properties. This is due to changes in both first layer packing structure and the pi-electron distribution in the functionalized molecules compared to the original molecule. The systems described in this thesis were studied using high-resolution scanning tunneling microscopy, non-contact atomic force microscopy, and X-ray photoelectron spectroscopy. Overall, this work provides strategies for the creation of new, well-defined on-surface nanostructures and adds additional chemical insight into their properties.

  16. Surface Acoustic Wave (SAW-Enhanced Chemical Functionalization of Gold Films

    Directory of Open Access Journals (Sweden)

    Gina Greco

    2017-10-01

    Full Text Available Surface chemical and biochemical functionalization is a fundamental process that is widely applied in many fields to add new functions, features, or capabilities to a material’s surface. Here, we demonstrate that surface acoustic waves (SAWs can enhance the chemical functionalization of gold films. This is shown by using an integrated biochip composed by a microfluidic channel coupled to a surface plasmon resonance (SPR readout system and by monitoring the adhesion of biotin-thiol on the gold SPR areas in different conditions. In the case of SAW-induced streaming, the functionalization efficiency is improved ≈ 5 times with respect to the case without SAWs. The technology here proposed can be easily applied to a wide variety of biological systems (e.g., proteins, nucleic acids and devices (e.g., sensors, devices for cell cultures.

  17. Surge-Resistant Nanocomposite Enameled Wire Using Silica Nanoparticles with Binary Chemical Compositions on the Surface

    Directory of Open Access Journals (Sweden)

    Jeseung Yoo

    2015-01-01

    Full Text Available We developed polyesterimide (PEI nanocomposite enameled wires using surface-modified silica nanoparticles with binary chemical compositions on the surface. The modification was done using silanes assisted by ultrasound, which facilitated high density modification. Two different trimethoxysilanes were chosen for the modification on the basis of resemblance of chemical compositions on the silica surface to PEI varnish. The surface-modified silica was well dispersed in PEI varnish, which was confirmed by optical observation and viscosity measurement. The glass transition temperature of the silica-PEI nanocomposite increased with the silica content. The silica-dispersed PEI varnish was then used for enameled wire fabrication. The silica-PEI nanocomposite enameled wire exhibited a much longer lifetime compared to that of neat PEI enameled wire in partial discharge conditions.

  18. Evaluation of carbon fiber surface treated by chemical and cold plasma processes

    Directory of Open Access Journals (Sweden)

    Liliana Burakowski Nohara

    2005-09-01

    Full Text Available Sized PAN-based carbon fibers were treated with hydrochloric and nitric acids, as well as argon and oxygen cold plasmas, and the changes on their surfaces evaluated. The physicochemical properties and morphological changes were investigated by atomic force microscopy (AFM, scanning electron microscopy (SEM, X-ray photoelectron spectroscopy (XPS, tensile strength tests and Raman spectroscopy. The nitric acid treatment was found to cause the most significant chemical changes on the carbon fiber surface, introducing the largest number of chemical groups and augmenting the roughness. The oxygen plasma treatments caused ablation of the carbon fiber surface, removing carbon atoms such as CO and CO2 molecules. In addition, the argon plasma treatment eliminated defects on the fiber surface, reducing the size of critical flaws and thus increasing the fiber's tensile strength.

  19. Sulfur-induced structural motifs on copper and gold surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Walen, Holly [Iowa State Univ., Ames, IA (United States)

    2016-01-01

    The interaction of sulfur with copper and gold surfaces plays a fundamental role in important phenomena that include coarsening of surface nanostructures, and self-assembly of alkanethiols. Here, we identify and analyze unique sulfur-induced structural motifs observed on the low-index surfaces of these two metals. We seek out these structures in an effort to better understand the fundamental interactions between these metals and sulfur that lends to the stability and favorability of metal-sulfur complexes vs. chemisorbed atomic sulfur. The experimental observations presented here—made under identical conditions—together with extensive DFT analyses, allow comparisons and insights into factors that favor the existence of metal-sulfur complexes, vs. chemisorbed atomic sulfur, on metal terraces. We believe this data will be instrumental in better understanding the complex phenomena occurring between the surfaces of coinage metals and sulfur.

  20. Compact surface structures for the efficient excitation of surface plasmon-polaritons

    Energy Technology Data Exchange (ETDEWEB)

    De la Cruz, S.; Mendez, E.R. [Division de Fisica Applicada, Centro de Investigacion Cientifica y de Educacion Superior de Ensenada, Carretera Ensenada-Tijuana No. 3918, Ensenada 22860, BC (Mexico); Macias, D.; Salas-Montiel, R.; Adam, P.M. [Laboratoire de Nanotechnologie et d' Instrumentation Optique, Universite de Technologie de Troyes, 12 rue Marie Curie, BP-2060, 10010 Troyes Cedex (France)

    2012-06-15

    We present calculations of the efficiency of excitation of surface plasmon-polaritons (SPPs) with surface structures illuminated by focussed beams. First, it is shown that the low reflectivity observed with broad highly directional beams and periodic gratings does not necessarily imply an efficient coupling to SPPs. We then consider the coupling through surface features like steps, grooves and angled steps, and calculate efficiency maps for these structures as functions of the parameters that define them. Finally, we explore the possibilities of improving the coupling efficiency using periodic structures consisting of a small number of rectangular grooves. We find that a surface section with a length of about four wavelengths can couple as much as 45% of the incident light into a directional SPP. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Structuring of DLC:Ag nanocomposite thin films employing plasma chemical etching and ion sputtering

    Science.gov (United States)

    Tamulevičius, Tomas; Tamulevičienė, Asta; Virganavičius, Dainius; Vasiliauskas, Andrius; Kopustinskas, Vitoldas; Meškinis, Šarūnas; Tamulevičius, Sigitas

    2014-12-01

    We analyze structuring effects of diamond like carbon based silver nanocomposite (DLC:Ag) thin films by CF4/O2 plasma chemical etching and Ar+ sputtering. DLC:Ag films were deposited employing unbalanced reactive magnetron sputtering of silver target with Ar+ in C2H2 gas atmosphere. Films with different silver content (0.6-12.9 at.%) were analyzed. The films (as deposited and exposed to plasma chemical etching) were characterized employing scanning electron microscopy and energy dispersive X-ray analysis (SEM/EDS), optical microscopy, ultraviolet-visible light (UV-VIS) spectroscopy and Fourier transform infrared (FTIR) spectroscopy. After deposition, the films were plasma chemically etched in CF4/O2 mixture plasma for 2-6 min. It is shown that optical properties of thin films and silver nano particle size distribution can be tailored during deposition changing the magnetron current and C2H2/Ar ratio or during following plasma chemical etching. The plasma etching enabled to reveal the silver filler particle size distribution and to control silver content on the surface that was found to be dependent on Ostwald ripening process of silver nano-clusters. Employing contact lithography and 4 μm period mask in photoresist or aluminum the films were patterned employing CF4/O2 mixture plasma chemical etching, direct Ar+ sputtering or combined etching processes. It is shown that different processing recipes result in different final grating structures. Selective carbon etching in CF4/O2 gas mixture with photoresist mask revealed micrometer range lines of silver nanoparticles, while Ar+ sputtering and combined processing employing aluminum mask resulted in nanocomposite material (DLC:Ag) micropatterns.

  2. Effect of Leaf Surface Chemical Properties on Efficacy of Sanitizer for Rotavirus Inactivation

    OpenAIRE

    Fuzawa, Miyu; Ku, Kang-Mo; Palma-Salgado, Sindy Paola; Nagasaka, Kenya; Feng, Hao; Juvik, John A.; Sano, Daisuke; Shisler, Joanna L.; Nguyen, Thanh H.

    2016-01-01

    The use of sanitizers is essential for produce safety. However, little is known about how sanitizer efficacy varies with respect to the chemical surface properties of produce. To answer this question, the disinfection efficacies of an oxidant-based sanitizer and a new surfactant-based sanitizer for porcine rotavirus (PRV) strain OSU were examined. PRV was attached to the leaf surfaces of two kale cultivars with high epicuticular wax contents and one cultivar of endive with a low epicuticular ...

  3. Revisiting the physical processes of vapodeposited thin gold films on chemically modified glass by atomic force and surface plasmon microscopies

    Science.gov (United States)

    Roland, Thibault; Khalil, André; Tanenbaum, Aaron; Berguiga, Lotfi; Delichère, Pierre; Bonneviot, Laurent; Elezgaray, Juan; Arneodo, Alain; Argoul, Françoise

    2009-11-01

    The preparation of very thin (at the scale of a few tens of nanometers) gold films by thermal evaporation and deposition on a solid substrate (glass) remains a key step for the elaboration of transparent and sensitive optical biosensors. We study the influence of the glass surface treatment and its thermal conductivity on the structure and composition of evaporated gold films. Using a combination of atomic force microscopy (AFM), high resolution surface plasmon resonance (SPR) imaging, and X-ray photoelectron spectroscopy (XPS), we demonstrate that the grafting of a layer of long chain mercaptant, using 11-mercaptoundecyltrimethoxysilane (SξSi), prior to gold deposition produces a drastic modification of gold inner and surface textures. A thorough investigation of AFM image topography by 2D wavelet-based segmentation method reveals the flat conical shape of the gold surface grains and their shape invariance with the glass surface chemical treatment. However, this treatment leads to a drastic decrease of the mean size and polydispersity of these grains by a factor of 2, thereby lowering the gold surface roughness. The rationale is that the combination of surface forces and thermal transfer drives the formation of homogeneous and flatter gold films.

  4. Surface chemical functionalities affect the behavior of human adipose-derived stem cells in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xujie [State key laboratory of new ceramics and fine processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Feng, Qingling, E-mail: biomater@mail.tsinghua.edu.cn [State key laboratory of new ceramics and fine processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Bachhuka, Akash [Mawson Institute, University of South Australia, Mawson Lakes 5095 (Australia); Vasilev, Krasimir [Mawson Institute, University of South Australia, Mawson Lakes 5095 (Australia); School of Advanced Manufacturing, University of South Australia, Mawson Lakes 5095 (Australia)

    2013-04-01

    This study examines the effect of surface chemical functionalities on the behavior of human adipose-derived stem cells (hASCs) in vitro. Plasma polymerized films rich in amine (-NH{sub 2}), carboxyl (-COOH) and methyl (-CH{sub 3}), were generated on hydroxyapatite (HAp) substrates. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy (XPS). The ability of different substrates to absorb proteins was evaluated. The results showed that substrates modified with hydrophilic functional group (-COOH and -NH{sub 2}) can absorb more proteins than these modified with more hydrophobic functional group (-CH{sub 3}). The behavior of human adipose-derived stem cells (hASCs) cultured on different substrates was investigated in vitro: cell counting kit-8 (CCK-8) analysis was used to characterize cell proliferation, scanning electronic microscopy (SEM) analysis was used to characterize cell morphology and alkaline phosphatase (ALP) activity analysis was used to account for differentiation. The results of this study demonstrated that the -NH{sub 2} modified surfaces encourage osteogenic differentiation; the -COOH modified surfaces promote cell adhesion and spreading and the -CH{sub 3} modified surfaces have the lowest ability to induce osteogenic differentiation. These findings confirmed that the surface chemical states of biomaterials can affect the behavior of hASCs in vitro.

  5. Surface plasmon polariton amplification in semiconductor-graphene-dielectric structure

    Energy Technology Data Exchange (ETDEWEB)

    Dadoenkova, Yuliya S. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Novgorod State University, Veliky Novgorod (Russian Federation); Donetsk Institute for Physics and Technology, Donetsk (Ukraine); Moiseev, Sergey G. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Kotelnikov Institute of Radio Engineering and Electronics, Russian Academy of Sciences, Ulyanovsk (Russian Federation); Abramov, Aleksei S. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Kadochkin, Aleksei S.; Zolotovskii, Igor O. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Institute of Nanotechnologies of Microelectronics of the Russian Academy of Sciences, 32A Leninskiy Prosp., 119991, Moscow (Russian Federation); Fotiadi, Andrei A. [Ulyanovsk State University, Ulyanovsk (Russian Federation); Universite de Mons (Belgium)

    2017-05-15

    A mechanism of amplification of surface plasmon polaritons due to the transfer of electromagnetic energy from a drift current wave into a far-infrared surface wave propagating along a semiconductor-dielectric boundary in waveguide geometry is proposed. A necessary condition of the interaction of these waves is phase matching condition, i. e., when the phase velocity of the surface wave approaches the drift velocity of charge carriers. It is shown that in the spectral region of the surface plasmon polariton slowing-down its amplification coefficient can reach values substantially exceeding the ohmic loss coefficient of the surface wave in the structure. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  6. Soil Structure - A Neglected Component of Land-Surface Models

    Science.gov (United States)

    Fatichi, S.; Or, D.; Walko, R. L.; Vereecken, H.; Kollet, S. J.; Young, M.; Ghezzehei, T. A.; Hengl, T.; Agam, N.; Avissar, R.

    2017-12-01

    Soil structure is largely absent in most standard sampling and measurements and in the subsequent parameterization of soil hydraulic properties deduced from soil maps and used in Earth System Models. The apparent omission propagates into the pedotransfer functions that deduce parameters of soil hydraulic properties primarily from soil textural information. Such simple parameterization is an essential ingredient in the practical application of any land surface model. Despite the critical role of soil structure (biopores formed by decaying roots, aggregates, etc.) in defining soil hydraulic functions, only a few studies have attempted to incorporate soil structure into models. They mostly looked at the effects on preferential flow and solute transport pathways at the soil profile scale; yet, the role of soil structure in mediating large-scale fluxes remains understudied. Here, we focus on rectifying this gap and demonstrating potential impacts on surface and subsurface fluxes and system wide eco-hydrologic responses. The study proposes a systematic way for correcting the soil water retention and hydraulic conductivity functions—accounting for soil-structure—with major implications for near saturated hydraulic conductivity. Modification to the basic soil hydraulic parameterization is assumed as a function of biological activity summarized by Gross Primary Production. A land-surface model with dynamic vegetation is used to carry out numerical simulations with and without the role of soil-structure for 20 locations characterized by different climates and biomes across the globe. Including soil structure affects considerably the partition between infiltration and runoff and consequently leakage at the base of the soil profile (recharge). In several locations characterized by wet climates, a few hundreds of mm per year of surface runoff become deep-recharge accounting for soil-structure. Changes in energy fluxes, total evapotranspiration and vegetation productivity

  7. Comparison surface characteristics and chemical composition of conventional metallic and Nickel-Free brackets

    Directory of Open Access Journals (Sweden)

    Ricardo Lima SHINTCOVSK

    2015-01-01

    Full Text Available This study aims at comparing conventional and nickel-free metal bracket surface characteristics with elemental composition by scanning electron microscopy (SEM, using energy dispersive spectroscopy (EDS. The sample consisted of 40 lower incisor brackets divided into four groups: ABZ = conventional brackets, Kirium Abzil 3M® (n = 10; RL = conventional brackets, Roth Light Morelli® (n = 10; NF = nickel-free brackets, Nickel-Free Morelli® (n = 10; and RM = nickel-free brackets, Roth Max Morelli® (n = 10. Qualitative evaluation of the bracket surface was performed using SEM, whereby surface features were described and compared. The elemental composition was analyzed by EDS. According to surface analysis,groups ABZ and RL showed a homogeneous surface, with better finishing, whereas the surfaces in groups NF and RM were rougher. The chemical components with the highest percentage were Fe, Cr and C. Groups NF and MR showed no nickel in their composition. In conclusion, the bracket surface of the ABZ and RL groups was more homogeneous, with grooves and pores, whereas the surfaces in groups NF and RM showed numerous flaws, cracks, pores and grooves. The chemical composition analysis confirmed that the nickel-free brackets had no Ni in their composition, as confirmed by the manufacturer’s specifications, and were therefore safe to use in patients with a medical history of allergy to this metal.

  8. Thermodynamics and structure of liquid surfaces investigated directly with surface analytical tools

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Gunther [Flinders Univ., Adelaide, SA (Australia). Centre for NanoScale Science and Technology; Morgner, Harald [Leipzig Univ. (Germany). Wilhelm Ostwald Inst. for Physical and Theoretical Chemistry

    2017-06-15

    Measuring directly the composition, the distribution of constituents as function of the depth and the orientation of molecules at liquid surfaces is essential for determining physicochemical properties of liquid surfaces. While the experimental tools that have been developed for analyzing solid surfaces can in principal be applied to liquid surfaces, it turned out that they had to be adjusted to the particular challenges imposed by liquid samples, e.g. by the unavoidable vapor pressure and by the mobility of the constituting atoms/molecules. In the present work it is shown, how electron spectroscopy and ion scattering spectroscopy have been used for analyzing liquid surfaces. The emphasis of this review is on using the structural information gained for determining the physicochemical properties of liquid surfaces. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Ion induced millimetre-scale structures growth on metal surfaces

    Science.gov (United States)

    Girka, O.; Bizyukov, O.; Balkova, Y.; Myroshnyk, M.; Bizyukov, I.; Bogatyrenko, S.

    2018-04-01

    Polished polycrystalline Plansee tungsten (W) sample with purity 99.99 wt% and 0.75 mm thickness has been exposed to intense argon (Ar) ion beam with average energy of 2 keV and etched through in the centre. As a result, castle-like structures with strong asymmetry and with the height of >200 μm have been formed. Structures can be observed by naked eyes and with scanning-electron microscopy (SEM). It has been revealed, that the structures have been formed not immediately, but at the later stages of irradiation. Primary factors favouring the formation for the structures are relaxation of the surface stresses and activated surface mobility of atoms.

  10. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  11. DFT study of the structure, chemical ordering and molecular adsorption of Pd-Ir nanoalloys.

    Science.gov (United States)

    Fan, Tian-E; Demiroglu, Ilker; Hussein, Heider A; Liu, Tun-Dong; Johnston, Roy L

    2017-10-11

    The structures and surface adsorption sites of Pd-Ir nanoalloys are crucial to the understanding of their catalytic performance because they can affect the activity and selectivity of nanocatalysts. In this article, density functional theory (DFT) calculations are performed on bare Pd-Ir nanoalloys to systematically explore their stability and chemical ordering properties, before studying the adsorption of CO on the nanoalloys. First, the structural stability of 38-atom and 79-atom truncated octahedral (TO) Pd-Ir nanoalloys are investigated. Then the adsorption properties and preferred adsorption sites of CO on 38-atom Pd-Ir nanoalloys are considered. The Pd shell Ir core structure, which has the lowest energy of all the considered isomers, exhibits the highest structural stability, while the Pd core Ir shell configuration is the least stable. In addition, the adsorption strength of CO on Ir atoms is found to be greater than on Pd for Pd-Ir nanoclusters. The preferred adsorption sites of CO on pure Pd and Ir clusters are in agreement with calculations and experiments on extended Pd and Ir surfaces. In addition, d-band center and charge effects on CO adsorption strength on Pd-Ir nanoalloys are analyzed by comparison with pure clusters. The study provides a valuable theoretical insight into catalytically active Pd-Ir nanoalloys.

  12. Surface Acoustic Wave (SAW) for Chemical Sensing Applications of Recognition Layers †

    Science.gov (United States)

    2017-01-01

    Surface acoustic wave (SAW) resonators represent some of the most prominent acoustic devices for chemical sensing applications. As their frequency ranges from several hundred MHz to GHz, therefore they can record remarkably diminutive frequency shifts resulting from exceptionally small mass loadings. Their miniaturized design, high thermal stability and possibility of wireless integration make these devices highly competitive. Owing to these special characteristics, they are widely accepted as smart transducers that can be combined with a variety of recognition layers based on host-guest interactions, metal oxide coatings, carbon nanotubes, graphene sheets, functional polymers and biological receptors. As a result of this, there is a broad spectrum of SAW sensors, i.e., having sensing applications ranging from small gas molecules to large bio-analytes or even whole cell structures. This review shall cover from the fundamentals to modern design developments in SAW devices with respect to interfacial receptor coatings for exemplary sensor applications. The related problems and their possible solutions shall also be covered, with a focus on emerging trends and future opportunities for making SAW as established sensing technology. PMID:29186771

  13. Surface Acoustic Wave (SAW for Chemical Sensing Applications of Recognition Layers

    Directory of Open Access Journals (Sweden)

    Adnan Mujahid

    2017-11-01

    Full Text Available Surface acoustic wave (SAW resonators represent some of the most prominent acoustic devices for chemical sensing applications. As their frequency ranges from several hundred MHz to GHz, therefore they can record remarkably diminutive frequency shifts resulting from exceptionally small mass loadings. Their miniaturized design, high thermal stability and possibility of wireless integration make these devices highly competitive. Owing to these special characteristics, they are widely accepted as smart transducers that can be combined with a variety of recognition layers based on host-guest interactions, metal oxide coatings, carbon nanotubes, graphene sheets, functional polymers and biological receptors. As a result of this, there is a broad spectrum of SAW sensors, i.e., having sensing applications ranging from small gas molecules to large bio-analytes or even whole cell structures. This review shall cover from the fundamentals to modern design developments in SAW devices with respect to interfacial receptor coatings for exemplary sensor applications. The related problems and their possible solutions shall also be covered, with a focus on emerging trends and future opportunities for making SAW as established sensing technology.

  14. Optimisation of electronic interface properties of a-Si:H/c-Si hetero-junction solar cells by wet-chemical surface pre-treatment

    International Nuclear Information System (INIS)

    Angermann, H.; Korte, L.; Rappich, J.; Conrad, E.; Sieber, I.; Schmidt, M.; Huebener, K.; Hauschild, J.

    2008-01-01

    The relation between structural imperfections at structured silicon surfaces, energetic distribution of interface state densities, recombination loss at a-Si:H/c-Si interfaces and solar cell characteristics have been intensively investigated using non-destructive, surface sensitive techniques, surface photovoltage (SPV) and photoluminescence (PL) measurements, atomic force microscopy (AFM) and electron microscopy (SEM). Sequences of wet-chemical oxidation and etching steps were optimised with respect to the etching behaviour of Si(111) pyramids. Special wet-chemical smoothing and oxide removal procedures for structured substrates were developed, in order to reduce the preparation-induced surface micro-roughness and density of electronically active defects. H-termination and passivation by wet-chemical oxides were used to inhibit surface contamination and native oxidation during the technological process. We achieved significantly lower micro-roughness, densities of surface states D it (E) and recombination loss at a-Si:H/c-Si interfaces on wafers with randomly distributed pyramids, compared to conventional pre-treatments. For amorphous-crystalline hetero-junction solar cells (ZnO/a-Si:H/c-Si/BSF/Al), the c-Si surface becomes part of the a-Si:H/c-Si interface, whose recombination activity determines cell performance. With textured substrates, the smoothening procedure results in a significant increase of short circuit current, fill factor and efficiency

  15. Chemical structures of an n-butanol counterflow flame

    Energy Technology Data Exchange (ETDEWEB)

    Sarathy, S.M.; Thomson, M.J. [Toronto Univ., ON (Canada). Dept. of Mechanical and Industrial Engineering

    2007-07-01

    N-butanol, also known as biobutanol, is an attractive alternative biofuel that can replace gasoline in transportation applications. Biobutanol can be produced via the fermentation of sugars, starches, and lignocellulose obtained from agricultural feedstocks. Although biobutanol offers several advantages over ethanol, its detailed combustion characteristics are not well known. In order to determine the effect of fuel structure on combustion products, this paper presented the results of a study that examined the emission and temperature profiles of an n-butanol counterflow flame. The paper presented the experimental data and discussed the potential reaction mechanisms that rationalized the observed species profiles. It was found that significant quantities of acetylene, acetaldehyde, ethane, and propene were measured in the n-butanol flame and that the reaction pathways leading to the formation of these compounds were yet to be identified. In addition, significant concentrations of formaldehyde and acetaldehyde were found. Results will be utilized to validate a detailed chemical kinetic model for n-butanol combustion. 13 refs., 3 figs.

  16. Structure and Chemical Durability of Lead Crystal Glass.

    Science.gov (United States)

    Angeli, Frédéric; Jollivet, Patrick; Charpentier, Thibault; Fournier, Maxime; Gin, Stéphane

    2016-11-01

    Silicate glasses containing lead, also called lead crystal glasses, are commonly used as food product containers, in particular for alcoholic beverages. Lead's health hazards require major attention, which can first be investigated through the understanding of Pb release mechanisms in solution. The behavior of a commercial crystal glass containing 10.6 mol % of PbO (28.3 wt %) was studied in a reference solution of 4% acetic acid at 22, 40, and 70 °C at early and advanced stages of reaction. High-resolution solid-state 17 O and 29 Si NMR was used to probe the local structure of the pristine and, for the first time, of the altered lead crystal glass. Inserted into the vitreous structure between the network formers as Si-O-Pb bonds, Pb does not form Pb-O-Pb clusters which are expected to be more easily leached. A part of K is located near Pb, forming mixed Si-O-(Pb,K) near the nonbridging oxygens. Pb is always released into the solution following a diffusion-controlled dissolution over various periods of time, at a rate between 1 and 2 orders of magnitude lower than the alkalis (K and Na). The preferential release of alkalis is followed by an in situ repolymerization of the silicate network. Pb is only depleted in the outermost part of the alteration layer. In the remaining part, it stays mainly surrounded by Si in a stable structural configuration similar to that of the pristine glass. A simple model is proposed to estimate the Pb concentration as a function of glass surface, solution volume, temperature, and contact time.

  17. Quantitative parameterization of soil surface structure with increasing rainfall volumes

    OpenAIRE

    Edison Aparecido Mome Filho

    2016-01-01

    The study of soil structure allows inferences on soil behavior. Quantitative parameters are oftentimes required to describe soil structure and the multifractal ones are still underused in soil science. Some studies have shown relations between the multifractal spectrum and both soil surface roughness decay by rainfall and porous system heterogeneity, however, a particular multifractal response to a specific soil behavior is not established yet. Therefore, the objectives of this research were:...

  18. Moduli spaces of convex projective structures on surfaces

    DEFF Research Database (Denmark)

    Fock, V. V.; Goncharov, A. B.

    2007-01-01

    We introduce explicit parametrisations of the moduli space of convex projective structures on surfaces, and show that the latter moduli space is identified with the higher Teichmüller space for defined in [V.V. Fock, A.B. Goncharov, Moduli spaces of local systems and higher Teichmüller theory, ma.......AG/0311149]. We investigate the cluster structure of this moduli space, and define its quantum version....

  19. Development of corresponding states model for estimation of the surface tension of chemical compounds

    DEFF Research Database (Denmark)

    Gharagheizi, Farhad; Eslamimanesh, Ali; Sattari, Mehdi

    2013-01-01

    The gene expression programming (GEP) strategy is applied for presenting two corresponding states models to represent/predict the surface tension of about 1,700 compounds (mostly organic) from 75 chemical families at various temperatures collected from the DIPPR 801 database. The models parameter...

  20. Surface-modified polymeric pads for enhanced performance during chemical mechanical planarization

    International Nuclear Information System (INIS)

    Deshpande, S.; Dakshinamurthy, S.; Kuiry, S.C.; Vaidyanathan, R.; Obeng, Y.S.; Seal, S.

    2005-01-01

    The chemical mechanical planarization (CMP) process occurs at an atomic level at the slurry/wafer interface and hence slurries and polishing pads play a critical role in their successful implementation. Polyurethane is a commonly used polymer in the manufacturing of CMP pads. These pads are incompatible with some chemicals present in the CMP slurries, such as hydrogen peroxide. To overcome these problems, Psiloquest has developed new Application Specific Pads (ASP). Surface of such pads has been modified by depositing a thin film of tetraethyl orthosilicate using plasma-enhanced chemical vapor deposition (PECVD) process. In the present study, mechanical properties of such coated pads have been investigated using nanoindentation. The surface morphology and the chemistry of the ASP were studied using scanning electron microcopy, X-ray photoelectron spectroscopy, and Fourier transform infrared spectroscopy techniques. It was observed that mechanical and chemical properties of the pad top surface are a function of the PECVD coating time. Such PECVD-treated pads are found to be hydrophilic and do not require storage in aqueous media during the not-in-use period. The metal removal rate using such surface-modified polishing pads was found to increase linearly with the PECVD coating time

  1. A Combinatorial Library of Micro-Topographies and Chemical Compositions for Tailored Surface Wettability

    DEFF Research Database (Denmark)

    Kolind, Kristian; Bennetsen, Dines Tilsted; Arpanaei, Ayyoob

    2011-01-01

    Surface modification of topography and chemistry in order to achieve a specific water contact angle (CA) has been explored by using a novel combinatorial screening platform. The screening arrays consisted of 507 distinct combinations of micro-topographies and chemical compositions. By performing ...

  2. Coupled Motion of Contact Line on Nanoscale Chemically Heterogeneous Surfaces for Improved Bubble Dynamics in Boiling.

    Science.gov (United States)

    Jaikumar, Arvind; Kandlikar, Satish G

    2017-11-16

    We demonstrate that the contact line (CL) motion on energetically heterogeneous solid surfaces occurs in a coupled fashion as against the traditional staggered stick-slip motion. Introducing chemical inhomogeneities at nanoscale induces a local change in dynamic contact angles which manifests as a smooth and continuous motion of the CL. Nanoscale chemically inhomogeneous surfaces comprising of gold, palladium and nickel were generated on copper substrates to demonstrate the underlying CL dynamics. The spatial variations of chemical constituents were mapped using elemental display scanning electron microscope images. Further, the coupled and stick-slip motion was confirmed for a sliding water droplet on these surfaces, and then used in studying the pool boiling bubble dynamics of a single bubble from nucleation to departure. The coupled motion was seen to increase the CL velocity thereby increasing the contribution from transient conduction heat transfer. Consequently, a ~2X increase in the boiling critical heat flux (CHF) was observed. Enhancing the pool boiling performance by introducing nanoscale surface features is an attractive approach in many applications and this work provides a framework and understanding of the CL motion induced through the chemical inhomogeneity effects.

  3. Influence of mechanical and chemical degradation on surface gloss of resin composite materials

    NARCIS (Netherlands)

    Ardu, S.; Braut, V.; Uhac, I.; Benbachir, N.; Feilzer, A.J.; Krejci, I.

    2009-01-01

    Purpose: To determine the changes in surface gloss of different composite materials after simulation of mechanical and chemical aging mechanisms. Methods: 36 specimens were fabricated for each material and polished with 120-, 220-, 500-, 1200-, 2400- and 4000- grit SiC abrasive paper, respectively.

  4. Surface preparation process of a uranium titanium alloy, in particular for chemical nickel plating

    International Nuclear Information System (INIS)

    Henri, A.; Lefevre, D.; Massicot, P.

    1987-01-01

    In this process the uranium alloy surface is attacked with a solution of lithium chloride and hydrochloric acid. Dissolved uranium can be recovered from the solution by an ion exchange resin. Treated alloy can be nickel plated by a chemical process [fr

  5. AFM assessment of the surface nano/microstructure on chemically damaged historical and model glasses

    International Nuclear Information System (INIS)

    Carmona, Noemi; Kowal, Andrzej; Rincon, Jesus-Maria; Villegas, Maria-Angeles

    2010-01-01

    Surface chemical damage on selected historical glasses from 13th to 19th centuries was evaluated by means of atomic force microscopy (AFM). Nano- and microstructure, roughness and topography of ancient glass samples have been compared with those of model glasses prepared by conventional melting at the laboratory with similar compositions to those most frequently found in historical glass pieces. The results obtained allow discussing the chemical degradation mechanisms in terms of the acid and/or basic chemical attack carried out by the combination of gaseous pollutants and environmental humidity. Even though deep corrosion features escape to the observation order of magnitude of the AF microscope used, the AFM technique proves to be quite useful for the study and evaluation of the most common surface pathologies of historical glasses with different compositions once submitted to natural weathering.

  6. AFM assessment of the surface nano/microstructure on chemically damaged historical and model glasses

    Energy Technology Data Exchange (ETDEWEB)

    Carmona, Noemi [Centro Nacional de Investigaciones Metalurgicas, CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Kowal, Andrzej [Institute of Catalysis and Surface Chemistry, PAN, ul. Niezapominajek 8, 30239 Cracow (Poland); Rincon, Jesus-Maria [Instituto Eduardo Torroja de Ciencias de la Construccion, CSIC, C. Serrano Galvache s/n, 28033 Madrid (Spain); Villegas, Maria-Angeles, E-mail: mariangeles.villegas@cchs.csic.es [Centro Nacional de Investigaciones Metalurgicas, CSIC, Avda. Gregorio del Amo, 8, 28040 Madrid (Spain); Instituto de Historia, Centro de Ciencias Humanas y Sociales, CSIC, C. Albasanz, 26-28, 28037 Madrid (Spain)

    2010-01-15

    Surface chemical damage on selected historical glasses from 13th to 19th centuries was evaluated by means of atomic force microscopy (AFM). Nano- and microstructure, roughness and topography of ancient glass samples have been compared with those of model glasses prepared by conventional melting at the laboratory with similar compositions to those most frequently found in historical glass pieces. The results obtained allow discussing the chemical degradation mechanisms in terms of the acid and/or basic chemical attack carried out by the combination of gaseous pollutants and environmental humidity. Even though deep corrosion features escape to the observation order of magnitude of the AF microscope used, the AFM technique proves to be quite useful for the study and evaluation of the most common surface pathologies of historical glasses with different compositions once submitted to natural weathering.

  7. Surface structure deduced differences of copper foil and film for graphene CVD growth

    International Nuclear Information System (INIS)

    Tian, Junjun; Hu, Baoshan; Wei, Zidong; Jin, Yan; Luo, Zhengtang; Xia, Meirong; Pan, Qingjiang; Liu, Yunling

    2014-01-01

    Highlights: • We demonstrate the significant differences between Cu foil and film in the surface morphology and crystal orientation distribution. • The different surface structure leads to the distinctive influences of the CH 4 and H 2 concentrations on the thickness and quality of as-grown graphene. • Nucleation densities and growth rate differences at the initial growth stages on the Cu foil and film were investigated and discussed. - Abstract: Graphene was synthesized on Cu foil and film by atmospheric pressure chemical vapor deposition (CVD) with CH 4 as carbon source. Electron backscattered scattering diffraction (EBSD) characterization demonstrates that the Cu foil surface after the H 2 -assisted pre-annealing was almost composed of Cu(1 0 0) crystal facet with larger grain size of ∼100 μm; meanwhile, the Cu film surface involved a variety of crystal facets of Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0), with the relatively small grain size of ∼10 μm. The different surface structure led to the distinctive influences of the CH 4 and H 2 concentrations on the thickness and quality of as-grown graphene. Further data demonstrate that the Cu foil enabled more nucleation densities and faster growth rates at the initial growth stages than the Cu film. Our results are beneficial for understanding the relationship between the metal surface structure and graphene CVD growth

  8. Correlation between optical, chemical and micro-structural parameters of high-rank coals and graphite

    Energy Technology Data Exchange (ETDEWEB)

    Marques, M.; Flores, D.; Guedes, A.; Rodrigues, S. [Departamento e Centro de Geologia, Faculdade de Ciencias, Universidade do Porto, Porto (Portugal); Suarez-Ruiz, I. [Instituto Nacional del Carbon (INCAR-CSIC), Oviedo (Spain)

    2009-01-31

    In order to identify the parameters that best characterize the chemical and structural evolution of organic matter during coalification, the relationships between optical, chemical and micro-structural parameters in high-rank coals and natural graphite were studied. The samples include anthracites from Penarroya-Belmez-Espiel Basin (Spain), Douro Basin (Portugal), and Alto Chicama Basin (Peru); and natural graphite from Canada, Mozambique, and Austria. Correlations between the following optical parameters were assessed: vitrinite random reflectance (R{sub r}), Reflectance Indicating Surfaces (RIS) axis (R{sub MAX}, R{sub INT} and R{sub MIN}), and RIS parameters (R{sub am}, R{sub ev} and R{sub st}), as well as B{sub w} and AI anisotropy parameters. Furthermore, the chemical parameters used were chosen according to their significant variation in coals, namely volatile matter, carbon, and hydrogen contents calculated in dry ash free basis (VM{sub daf}, C{sub daf}, H{sub daf}), as well as the H/C atomic ratio. Structural organization was characterized by micro-Raman spectroscopy and XRD. Raman parameters used were the full width at half maximum (FWHM) and position of G and D1 bands on the first-order Raman spectrum, and the ID1/IG intensity area ratio. The selected XRD parameters were interlayer spacing d{sub 002}, and crystallite sizes L{sub a} and L{sub c}. Results show that: (i) R{sub MAX} RIS axis seems to correlate best with chemical and micro-structural parameters; (ii) for the majority of studied samples, H{sub daf} and H/C atomic ratio are the only chemical parameters with significant correlations with R{sub MAX}; (iii) the FWHM of the G band of Raman spectrum shows good linear correlation with the XRD parameter d{sub 002}; and, (iv) structural organization of carbon materials, as measured by trends in their optical and crystalline parameters, is influenced by their hydrogen content (daf basis) and therefore by the H/C atomic ratio. (author)

  9. The chemical forms of mercury in aged and fresh dental amalgam surfaces.

    Science.gov (United States)

    George, Graham N; Singh, Satya P; Hoover, Jay; Pickering, Ingrid J

    2009-11-01

    Mercury-containing dental amalgam is known to be a source of human exposure to mercury. We have explored the use of electron yield Hg L(III) X-ray absorption spectroscopy to characterize the chemical nature of dental amalgam surfaces. We find that the method is practical and that it shows extensive mercury depletion in the surface of the aged amalgam with significant differences between old and fresh amalgam surfaces. Whereas the fresh amalgam gives spectra that are typical of metallic mercury, the aged amalgam is predominantly beta-mercuric sulfide. The toxicological implications of these results are discussed.

  10. On the topography of sputtered or chemically etched crystals: surface energies minimised

    International Nuclear Information System (INIS)

    Chadderton, L.T.; Cope, J.O.

    1984-01-01

    The sputtering of single or polycrystalline metal surfaces by heavy ions gives rise to the characteristic topographical features of etch pits, ripples, and cones (pyramids). For cones and pyramids, in particular, no completely satisfactory explanation exists as to the origin of the basic geometry. Scanning electron micrographs are shown. It is proposed that for topographical features of both chemical etch and ion beam origin on single crystal surfaces, the presence of facets on cones and pyramids in particular, is due to the minimization of surface energy. (U.K.)

  11. Template-controlled mineralization: Determining film granularity and structure by surface functionality patterns

    Directory of Open Access Journals (Sweden)

    Nina J. Blumenstein

    2015-08-01

    Full Text Available We present a promising first example towards controlling the properties of a self-assembling mineral film by means of the functionality and polarity of a substrate template. In the presented case, a zinc oxide film is deposited by chemical bath deposition on a nearly topography-free template structure composed of a pattern of two self-assembled monolayers with different chemical functionality. We demonstrate the template-modulated morphological properties of the growing film, as the surface functionality dictates the granularity of the growing film. This, in turn, is a key property influencing other film properties such as conductivity, piezoelectric activity and the mechanical properties. A very pronounced contrast is observed between areas with an underlying fluorinated, low energy template surface, showing a much more (almost two orders of magnitude coarse-grained film with a typical agglomerate size of around 75 nm. In contrast, amino-functionalized surface areas induce the growth of a very smooth, fine-grained surface with a roughness of around 1 nm. The observed influence of the template on the resulting clear contrast in morphology of the growing film could be explained by a contrast in surface adhesion energies and surface diffusion rates of the nanoparticles, which nucleate in solution and subsequently deposit on the functionalized substrate.

  12. Structure and dynamics at the liquid surface of benzyl alcohol

    International Nuclear Information System (INIS)

    Dietter, J.; Morgner, H.

    1999-01-01

    A molecular dynamics simulation of a liquid layer of benzyl alcohol has been performed in order to compare the results with those obtained in experimental studies of our group. The main result of the experimental work was a strong orientational ordering of the benzyl alcohol molecules in the surface as well as an exceptionally large surface potential of ca. 0.6 V. According to the experiments the surface molecules orientate in such a way that the benzene ring points toward the vapor phase while the CH 2 group and the OH group are directed towards the bulk of the liquid. The simulation confirms this orientation of the surface molecules. The surface potential resulting from the simulation is 350 mV. The simulation reveals that the rather large surface potential can be understood as a consequence of the mean orientation of the molecular dipole moment in the surface region. The mean orientation of the molecules themselves in the surface is due to the tendency of the system to maintain the hydrogen bonding structure of the bulk in the surface region as well. The preferential orientation of the surface molecules causes a change of the dynamics of the individual components of the molecules when switching from bulk to surface which depends on the separation of these components from the polar group. This becomes most obvious in case of the reorientation dynamics of the molecular axes, e.g. the reorientation of the benzene ring is faster than the reorientation of the OH group. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  13. Refining femtosecond laser induced periodical surface structures with liquid assist

    International Nuclear Information System (INIS)

    Jiao, L.S.; Ng, E.Y.K.; Zheng, H.Y.

    2013-01-01

    Highlights: ► LIPSS on silicon wafer was made in air and in ethanol environment. ► Ethanol environment produce cleaner surface ripples. ► Ethanol environment decrease spatial wavelength of the LIPSS by 30%. ► More number of pulses produce smaller spatial wavelength in air. ► Number of pulses do not influence spatial wavelength in ethanol environment. - Abstract: Laser induced periodic surface structures were generated on silicon wafer using femtosecond laser. The medium used in this study is both air and ethanol. The laser process parameters such as wavelength, number of pulse, laser fluence were kept constant for both the mediums. The focus of the study is to analyze spatial wavelength. When generating surface structures with air as a medium and same process parameter of the laser, spatial wavelength results showed a 30% increase compared to ethanol. The cleanliness of the surface generated using ethanol showed considerably less debris than in air. The results observed from the above investigation showed that the medium plays a predominant role in the generation of surface structures.

  14. Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data

    Science.gov (United States)

    Rusyn, Ivan; Sedykh, Alexander; Guyton, Kathryn Z.; Tropsha, Alexander

    2012-01-01

    Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction of in vivo toxicity of drug candidates or environmental chemicals, adding value to candidate selection in drug development or in a search for less hazardous and more sustainable alternatives for chemicals in commerce. The development of traditional QSAR models is enabled by numerical descriptors representing the inherent chemical properties that can be easily defined for any number of molecules; however, traditional QSAR models often have limited predictive power due to the lack of data and complexity of in vivo endpoints. Although it has been indeed difficult to obtain experimentally derived toxicity data on a large number of chemicals in the past, the results of quantitative in vitro screening of thousands of environmental chemicals in hundreds of experimental systems are now available and continue to accumulate. In addition, publicly accessible toxicogenomics data collected on hundreds of chemicals provide another dimension of molecular information that is potentially useful for predictive toxicity modeling. These new characteristics of molecular bioactivity arising from short-term biological assays, i.e., in vitro screening and/or in vivo toxicogenomics data can now be exploited in combination with chemical structural information to generate hybrid QSAR–like quantitative models to predict human toxicity and carcinogenicity. Using several case studies, we illustrate the benefits of a hybrid modeling approach, namely improvements in the accuracy of models, enhanced interpretation of the most predictive features, and expanded applicability domain for wider chemical space coverage. PMID:22387746

  15. Surface-enhanced Raman spectroscopy of double-shell hollow nanoparticles: electromagnetic and chemical enhancements.

    Science.gov (United States)

    Mahmoud, Mahmoud A

    2013-05-28

    Enhancements of the Raman signal by the newly prepared gold-palladium and gold-platinum double-shell hollow nanoparticles were examined and compared with those using gold nanocages (AuNCs). The surface-enhanced Raman spectra (SERS) of thiophenol adsorbed on the surface of AuNCs assembled into a Langmuir-Blodgett monolayer were 10-fold stronger than AuNCs with an inner Pt or Pd shell. The chemical and electromagnetic enhancement mechanisms for these hollow nanoparticles were further proved by comparing the Raman enhancement of nitrothiophenol and nitrotoulene. Nitrothiophenol binds to the surface of the nanoparticles by covalent interaction, and Raman enhancement by both the two mechanisms is possible, while nitrotoulene does not form any chemical bond with the surface of the nanoparticles and hence no chemical enhancement is expected. Based on discrete dipole approximation (DDA) calculations and the experimental SERS results, AuNCs introduced a high electromagnetic enhancement, while the nanocages with inner Pt or Pd shell have a strong chemical enhancement. The optical measurements of the localized surface plasmon resonance (LSPR) of the nanocages with an outer Au shell and an inner Pt or Pd shell were found, experimentally and theoretically, to be broad compared with AuNCs. The possible reason could be due to the decrease of the coherence time of Au oscillated free electrons and fast damping of the plasmon energy. This agreed well with the fact that a Pt or Pd inner nanoshell decreases the electromagnetic field of the outer Au nanoshell while increasing the SERS chemical enhancement.

  16. Effect of chemical degradation followed by toothbrushing on the surface roughness of restorative composites

    Directory of Open Access Journals (Sweden)

    Fernanda Regina Voltarelli

    2010-12-01

    Full Text Available OBJECTIVES: The aim of the present study was to assess the effect of the exposure to food-simulating liquids prior to brushing simulation on the surface roughness of five composite materials (Quixfil, Filtek Supreme, Esthet-X, Filtek Z250, Tetric Ceram. Material and METHODS: Twenty cylinders (5 mm diameter and 4 mm height of each composite were randomly allocated to 4 groups (n=5, according to the food-simulating liquid in which they were immersed for 7 days at 37°C: artificial saliva, heptane, citric acid, and ethanol. After this period, the top surface of composite cylinders was submitted to 7,500 brushing cycles (200 g load. Measurements of the surface roughness (Ra, ¼m were carried out before and after the exposure to the chemicals/brushing simulation. Changes on the morphology of composite surfaces were observed through scanning electron microscopy (SEM. RESULTS: The statistical analysis (ANOVA with cofactor / Tukey's test, α=5% detected a significant interaction between solutions and composite resins. Esthet-X, Filtek Z250 and Tetric Ceram were not affected by the food-simulating liquids/toothbrushing. Citric acid and ethanol increased the surface roughness of Quixfil and Filtek Supreme, respectively. SEM images corroborate the surface roughness findings, demonstrating the negative effect from chemical solutions and mechanical abrasion. CONCLUSIONS: The surface roughness of composite resin materials are differently affected by the food-simulating solutions, depending on the immersion media.

  17. Effect of chemical degradation followed by toothbrushing on the surface roughness of restorative composites

    Science.gov (United States)

    VOLTARELLI, Fernanda Regina; dos SANTOS-DAROZ, Claudia Batitucci; ALVES, Marcelo Corrêa; CAVALCANTI, Andrea Nóbrega; MARCHI, Giselle Maria

    2010-01-01

    Objectives The aim of the present study was to assess the effect of the exposure to food-simulating liquids prior to brushing simulation on the surface roughness of five composite materials (Quixfil, Filtek Supreme, Esthet-X, Filtek Z250, Tetric Ceram). Material and methods Twenty cylinders (5 mm diameter and 4 mm height) of each composite were randomly allocated to 4 groups (n=5), according to the food-simulating liquid in which they were immersed for 7 days at 37ºC: artificial saliva, heptane, citric acid, and ethanol. After this period, the top surface of composite cylinders was submitted to 7,500 brushing cycles (200 g load). Measurements of the surface roughness (Ra, µm) were carried out before and after the exposure to the chemicals/brushing simulation. Changes on the morphology of composite surfaces were observed through scanning electron microscopy (SEM). Results The statistical analysis (ANOVA with cofactor / Tukey's test, α=5%) detected a significant interaction between solutions and composite resins. Esthet-X, Filtek Z250 and Tetric Ceram were not affected by the food-simulating liquids/toothbrushing. Citric acid and ethanol increased the surface roughness of Quixfil and Filtek Supreme, respectively. SEM images corroborate the surface roughness findings, demonstrating the negative effect from chemical solutions and mechanical abrasion. Conclusions The surface roughness of composite resin materials are differently affected by the food-simulating solutions, depending on the immersion media. PMID:21308289

  18. Efficacy of liquid and foam decontamination technologies for chemical warfare agents on indoor surfaces.

    Science.gov (United States)

    Love, Adam H; Bailey, Christopher G; Hanna, M Leslie; Hok, Saphon; Vu, Alex K; Reutter, Dennis J; Raber, Ellen

    2011-11-30

    Bench-scale testing was used to evaluate the efficacy of four decontamination formulations on typical indoor surfaces following exposure to the liquid chemical warfare agents sarin (GB), soman (GD), sulfur mustard (HD), and VX. Residual surface contamination on coupons was periodically measured for up to 24h after applying one of four selected decontamination technologies [0.5% bleach solution with trisodium phosphate, Allen Vanguard Surface Decontamination Foam (SDF™), U.S. military Decon Green™, and Modec Inc. and EnviroFoam Technologies Sandia Decontamination Foam (DF-200)]. All decontamination technologies tested, except for the bleach solution, performed well on nonporous and nonpermeable glass and stainless-steel surfaces. However, chemical agent residual contamination typically remained on porous and permeable surfaces, especially for the more persistent agents, HD and VX. Solvent-based Decon Green™ performed better than aqueous-based bleach or foams on polymeric surfaces, possibly because the solvent is able to penetrate the polymer matrix. Bleach and foams out-performed Decon Green for penetrating the highly polar concrete surface. Results suggest that the different characteristics needed for an ideal and universal decontamination technology may be incompatible in a single formulation and a strategy for decontaminating a complex facility will require a range of technologies. Copyright © 2011 Elsevier B.V. All rights reserved.

  19. Effect of chemical composition and density of the pelvic structure in intracavitary brachytherapy dosimetry

    Energy Technology Data Exchange (ETDEWEB)

    Chavez-Aguilera, N. [Coordinacion de Investigacion y Estudios de Posgrado, Facultad de Medicina, Universidad Autonoma del Estado de Mexico, Paseo Tollocan s/n Esquina con Jesus Carranza, 50180 Toluca (Mexico); Departamento de Fisica Medica, Instituto Estatal de Cancerologia ' Dr. Arturo Beltran Ortega' , Acapulco, Guerrero (Mexico); Torres-Garcia, E., E-mail: etorresg@uaemex.m [Coordinacion de Investigacion y Estudios de Posgrado, Facultad de Medicina, Universidad Autonoma del Estado de Mexico, Paseo Tollocan s/n Esquina con Jesus Carranza, 50180 Toluca (Mexico); Mitsoura, E. [Coordinacion de Investigacion y Estudios de Posgrado, Facultad de Medicina, Universidad Autonoma del Estado de Mexico, Paseo Tollocan s/n Esquina con Jesus Carranza, 50180 Toluca (Mexico)

    2011-03-15

    High dose rate (HDR) and low dose rate (LDR) intracavitary brachytherapies dosimetry in clinical practice are typically performed by commercial treatment planning systems. However, these systems do not fully consider the heterogeneities present in the real structure of the patient. The aim of this work is to obtain isodose curves and surfaces around the usual array of sources used in LDR ({sup 137}Cs) and HDR ({sup 192}Ir) intracavitary brachytherapy by Monte Carlo simulation, considering the real anatomic structure, density and chemical composition of media and tissues from the female pelvic region. The structural information was obtained from computed tomography images in the DICOM format. A voxel phantom (VP) was developed to perform ionizing radiation transport, considering the gamma spectrum of {sup 137}Cs and {sup 192}Ir. The absorbed dose was computed within each voxel of 2x2x3 mm{sup 3}. Four materials were considered in the VP-air, fat, muscle tissue and bone; however, one material per voxel was defined. Results show and quantify the effect of density and chemical composition of the medium on the absorbed dose distribution. According to them, the treatment planning systems underestimate the absorbed dose by 8% approximately for both radionuclides. In a heterogeneous medium, the absorbed dose distribution of {sup 192}Ir is more irregular than that of {sup 137}Cs but spatially better defined.

  20. Structural Effect of Thioureas on the Detection of Chemical Warfare Agent Simulants.

    Science.gov (United States)

    Ha, Seonggyun; Lee, Minhe; Seo, Hyun Ook; Song, Sun Gu; Kim, Kyung-Su; Park, Chan Heum; Kim, Il Hee; Kim, Young Dok; Song, Changsik

    2017-08-25

    The ability to rapidly detect, identify, and monitor chemical warfare agents (CWAs) is imperative for both military and civilian defense. Since most CWAs and their simulants have an organophosphonate group, which is a hydrogen (H)-bond acceptor, many H-bond donors have been developed to effectively bind to the organophosphonate group. Although thioureas have been actively studied as an organocatalyst, they are relatively less investigated in CWA detection. In addition, there is a lack of studies on the structure-property relationship for gas phase detection. In this study, we synthesized various thioureas of different chemical structures, and tested them for sensing dimethylmethylphosphonate (DMMP), a CWA simulant. Molecular interaction between DMMP and thiourea was measured by 1 H NMR titration and supported by density functional theory (DFT) calculations. Strong H-bond donor ability of thiourea may cause self-aggregation, and CH-π interaction can play an important role in the DMMP detection. Gas-phase adsorption of DMMP was also measured using a quartz crystal microbalance (QCM) and analyzed using the simple Langmuir isotherm, showing the importance of structure-induced morphology of thioureas on the surface.

  1. Building Structural Complexity in Semiconductor Nanocrystals through Chemical Transformations

    Energy Technology Data Exchange (ETDEWEB)

    Sadtler, Bryce F [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2009-05-01

    Methods are presented for synthesizing nanocrystal heterostructures comprised of two semiconductor materials epitaxially attached within individual nanostructures. The chemical transformation of cation exchange, where the cations within the lattice of an ionic nanocrystal are replaced with a different metal ion species, is used to alter the chemical composition at specific regions ofa nanocrystal. Partial cation exchange was performed in cadmium sulfide (CdS) nanorods of well-defined size and shape to examine the spatial organization of materials within the resulting nanocrystal heterostructures. The selectivity for cation exchange to take place at different facets of the nanocrystal plays an important role in determining the resulting morphology of the binary heterostructure. The exchange of copper (I) (Cu+) cations in CdS nanorods occurs preferentially at the ends of the nanorods. Theoretical modeling of epitaxial attachments between different facets of CdS and Cu2S indicate that the selectivity for cation exchange at the ends of the nanorods is a result of the low formation energy of the interfaces produced. During silver (I) (Ag+) cation exchange in CdS nanorods, non-selective nucleation of silver sulfide (Ag2S), followed by partial phase segregation leads to significant changes in the spatial arrangement of CdS and Ag2S regions at the exchange reaction proceeds through the nanocrystal. A well-ordered striped pattern of alternating CdS and Ag2S segments is found at intermediate fractions of exchange. The forces mediating this spontaneous process are a combination of Ostwald ripening to reduce the interfacial area along with a strain-induced repulsive interaction between Ag2S segments. To elucidate why Cu+ and Ag+ cation exchange with CdS nanorods produce different morphologies, models for epitaxial attachments between various facets of CdS with Cu2S or

  2. Fracture Resistance, Surface Defects and Structural Strength of Glass

    NARCIS (Netherlands)

    Rodichev, Y.M.; Veer, F.A.

    2010-01-01

    This paper poses the theory that the fracture resistance of basic float glass is dependent on it physicochemical properties and the surface defects fonned under the float glass production, glass processing and handling at the service conditions compose the aggregate basis for structural glass

  3. Visual evaluation of beef tenderness by using surface structural ...

    African Journals Online (AJOL)

    The steaks were evaluated by visual analysis for colour, marbling, fibre separation, surface texture and structure integrity by a 10-member trained panel. Colour was also measured by the CIE L*, a*, b* system using a Minolta meter, and tenderness was measured by means of Warner-Bratzler shear force. High negative ...

  4. Hirschfeld surface analysis of two new phosporothioic triamides structures

    Czech Academy of Sciences Publication Activity Database

    Alamdar, A.H.; Pourayoubi, M.; Saneei, A.; Dušek, Michal; Kučeráková, Monika; Henriques, Margarida Isabel Sousa

    2015-01-01

    Roč. 71, č. 9 (2015), s. 824-833 ISSN 2053-2296 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : phosphorothioic triamide * Hirshfeld surface analysis * two-dimensional fingerprint plot * crystal structure * hydrogen-bonding pattern. Subject RIV: CC - Organic Chemistry Impact factor: 0.479, year: 2015

  5. The determination of turbulent structures in the atmospheric surface layer

    NARCIS (Netherlands)

    Schols, J.L.J.

    1984-01-01

    The turbulent flow in the atmospheric surface layer (ASL) contains turbulent structures, which are defined as spatially coherent, organized flow motions. 'Organized' means that characteristic patterns, observed at a point in space, occur almost simultaneously in more than one turbulence signal and

  6. Surface Structures of Binary Mixture of Ionic Liquids.

    Czech Academy of Sciences Publication Activity Database

    Nakajima, K.; Nakanishi, S.; Lísal, Martin; Kimura, K.

    2017-01-01

    Roč. 230, MARCH (2017), s. 542-549 ISSN 0167-7322 R&D Projects: GA ČR(CZ) GA16-12291S Institutional support: RVO:67985858 Keywords : ionic liquids * mixture * surface structure Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.648, year: 2016

  7. Surface plasmon resonance for detecting clenbuterol: Influence of monolayer structure

    Science.gov (United States)

    Suherman; Morita, Kinichi; Kawaguchi, Toshikazu

    2015-03-01

    Surface plasmon resonance sensor equipped with a fabricated immunosensor chip is used for detecting clenbuterol in this study. Since clenbuterol is a small analyte, indirect competitive inhibition immunoassay is employed. For fabricating the immunosurface, the Au-chip was functionalized by succinimidyl-terminated alkanethiol, and the terminal N-hydroxysuccinimide group of the self-assembled monolayer was either replaced with clenbuterol or blocked with ethanolamine. Scanning tunneling microscope experiments and electrochemical measurements depicted the domain structures of the succinimide group of succinimidyl-terminated propanethiol monolayer. The surface concentration and the orientation of succinimide group was significantly dependent on the concentration of dithiobis(succinimidyl) propionate (DSP) used in fabricating the monolayer. Furthermore, the structure of monolayer significantly influenced both the surface concentration and the orientation of clenbuterol on the sensor surface. Consequently, high coverage and standing-up configuration of clenbuterol showed high affinity for clenbuterol antibody. However, high affinity constant exhibited by the sensor surface was coupled with a low sensitivity. By contrast, lowest concentration of DSP solution (0.1 mM) used in fabricating the immunosurface showed a detection sensitivity of 3 ppt - the highest reported sensitivity for clenbuterol. For regeneration the immunosurface, 0.1 M NaOH was used and the same sensor surface could be reused for performing >100 rapid immunoreaction.

  8. Analysis of Surface Chemistry and Detector Performance of Chemically Process CdZnTe crystals

    Energy Technology Data Exchange (ETDEWEB)

    HOSSAIN, A.; Yang, G.; Sutton, J.; Zergaw, T.; Babalola, O. S.; Bolotnikov, A. E.; Camarda. ZG. S.; Gul, R.; Roy, U. N., and James, R. B.

    2015-10-05

    The goal is to produce non-conductive smooth surfaces for fabricating low-noise and high-efficiency CdZnTe devices for gamma spectroscopy. Sample preparation and results are discussed. The researachers demonstrated various bulk defects (e.g., dislocations and sub-grain boundaries) and surface defects, and examined their effects on the performance of detectors. A comparison study was made between two chemical etchants to produce non-conductive smooth surfaces. A mixture of bromine and hydrogen peroxide proved more effective than conventional bromine etchant. Both energy resolution and detection efficiency of CZT planar detectors were noticeably increased after processing the detector crystals using improved chemical etchant and processing methods.

  9. Dimers on surface graphs and spin structures. II

    DEFF Research Database (Denmark)

    Cimasoni, David; Reshetikhin, Nicolai

    2009-01-01

    In a previous paper [3], we showed how certain orientations of the edges of a graph Γ embedded in a closed oriented surface Σ can be understood as discrete spin structures on Σ. We then used this correspondence to give a geometric proof of the Pfaffian formula for the partition function of the di......In a previous paper [3], we showed how certain orientations of the edges of a graph Γ embedded in a closed oriented surface Σ can be understood as discrete spin structures on Σ. We then used this correspondence to give a geometric proof of the Pfaffian formula for the partition function...... model as a quantum field theory on surface graphs....

  10. Structure of the Si(1 1 3) surface studied by surface X-ray diffraction

    International Nuclear Information System (INIS)

    Mizuno, Yoshihito; Akimoto, Koichi; Aoyama, Tomohiro; Suzuki, Hidetoshi; Nakahara, Hitoshi; Ichimiya, Ayahiko; Sumitani, Kazushi; Takahashi, Toshio; Zhang Xiaowei; Sugiyama, Hiroshi; Kawata, Hiroshi

    2004-01-01

    We carried out a grazing incidence X-ray diffraction analysis of the Si(1 1 3) 3 x 1 surface using synchrotron radiation. We compared the experimental structure factors obtained from the integrated intensities of the fractional-order reflections with the calculated structure factors of the dimerized structure model of Ranke. By minimizing the R-factor, we determined the position and the size of the pentagon in the 3 x 1 dimerized structure model of Ranke. In addition, we found that a model with randomly distributed interstitial atoms at the center of the pentagon gives a smaller R-factor value

  11. Shape-dependent guidance of active Janus particles by chemically patterned surfaces

    Science.gov (United States)

    Uspal, W. E.; Popescu, M. N.; Tasinkevych, M.; Dietrich, S.

    2018-01-01

    Self-phoretic chemically active Janus particles move by inducing—via non-equilibrium chemical reactions occurring on their surfaces—changes in the chemical composition of the solution in which they are immersed. This process leads to gradients in chemical composition along the surface of the particle, as well as along any nearby boundaries, including solid walls. Chemical gradients along a wall can give rise to chemi-osmosis, i.e., the gradients drive surface flows which, in turn, drive flow in the volume of the solution. This bulk flow couples back to the particle, and thus contributes to its self-motility. Since chemi-osmosis strongly depends on the molecular interactions between the diffusing molecular species and the wall, the response flow induced and experienced by a particle encodes information about any chemical patterning of the wall. Here, we extend previous studies on self-phoresis of a sphere near a chemically patterned wall to the case of particles with rod-like, elongated shape. We focus our analysis on the new phenomenology potentially emerging from the coupling—which is inoperative for a spherical shape—of the elongated particle to the strain rate tensor of the chemi-osmotic flow. Via detailed numerical calculations, we show that the dynamics of a rod-like particle exhibits a novel ‘edge-following’ steady state: the particle translates along the edge of a chemical step at a steady distance from the step and with a steady orientation. Moreover, within a certain range of system parameters, the edge-following state co-exists with a ‘docking’ state (the particle stops at the step, oriented perpendicular to the step edge), i.e., a bistable dynamics occurs. These findings are rationalized as a consequence of the competition between the fluid vorticity and the rate of strain by using analytical theory based on the point-particle approximation which captures quasi-quantitatively the dynamics of the system.

  12. Chemical bonding of water to metal surfaces studied with core-level spectroscopies

    DEFF Research Database (Denmark)

    Schiros, T.; Andersson, Klas Jerker; Pettersson, L.G.M.

    2010-01-01

    The nature of the contact layer of water on surfaces is of relevance for many practical fields, including corrosion, electrochemistry, environmental science and heterogeneous catalysis. Here we focus on the geometric and electronic structure of the water contact layer on transition metal surfaces......-specific information on the partial local density of states, local atomic structure, geometrical parameters and molecular orientation, allowing general principles for water-metal interaction to be derived....

  13. Surface characterization of ZnO nanorods grown by chemical bath deposition

    Energy Technology Data Exchange (ETDEWEB)

    Mbulanga, C.M., E-mail: crispin.mbulanga@nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Urgessa, Z.N.; Tankio Djiokap, S.R.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Duvenhage, M.M.; Swart, H.C. [Department of Physics, University of the Free State, P.O Box 77000, Bloemfontein ZA9300 (South Africa)

    2016-01-01

    The surface composition of as-grown and annealed ZnO nanorods (ZNs) grown by a two-step chemical bath deposition method is investigated by the following surface-sensitive techniques: Time-of-Flight Secondary Ion Mass Spectroscopy (TOF-SIMS), X-ray Photoelectron Spectroscopy (XPS) and Auger Electron Spectroscopy (AES). The presence of H on the surface and throughout the entire thickness of ZNs is confirmed by TOF-SIMS. Based on TOF-SIMS results, the O2 XPS peak mostly observable at ~531.5 is assigned to O bound to H. Furthermore, it is found that the near surface region of as-grown ZNs is Zn-rich, and annealing at high temperature (~850 °C) removes H-related defects from the surface of ZNs and affect the balance of zinc and oxygen concentrations.

  14. Flow Structure and Surface Topology on a UCAV Planform

    Science.gov (United States)

    Elkhoury, Michel; Yavuz, Metin; Rockwell, Donald

    2003-11-01

    Flow past a X-45 UCAV planform involves the complex generation and interaction of vortices, their breakdown and occurrence of surface separation and stall. A cinema technique of high-image-density particle image velocimetry, in conjunction with dye visualization, allows characterization of the time-averaged and instantaneous states of the flow, in terms of critical points of the near-surface streamlines. These features are related to patterns of surface normal vorticity and velocity fluctuation. Spectral analysis of the naturally occurring unsteadiness of the flow allows definition of the most effective frequencies for small-amplitude perturbation of the wing, which leads to substantial alterations of the aforementioned patterns of flow structure and topology adjacent to the surface.

  15. Ice friction: The effects of surface roughness, structure, and hydrophobicity

    Science.gov (United States)

    Kietzig, Anne-Marie; Hatzikiriakos, Savvas G.; Englezos, Peter

    2009-07-01

    The effect of surface roughness, structure, and hydrophobicity on ice friction is studied systematically over a wide range of temperature and sliding speeds using several metallic interfaces. Hydrophobicity in combination with controlled roughness at the nanoscale is achieved by femtosecond laser irradiation to mimic the lotus effect on the slider's surface. The controlled roughness significantly increases the coefficient of friction at low sliding speeds and temperatures well below the ice melting point. However, at temperatures close to the melting point and relatively higher speeds, roughness and hydrophobicity significantly decrease ice friction. This decrease in friction is mainly due to the suppression of capillary bridges in spite of the presence of surface asperities that facilitate their formation. Finally, grooves oriented in the sliding direction also significantly decrease friction in the low velocity range compared to scratches and grooves randomly distributed over a surface.

  16. Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

    Science.gov (United States)

    Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

    2014-07-22

    Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

  17. Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

    Science.gov (United States)

    Bratholm, Lars A; Jensen, Jan H

    2017-03-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

  18. Electronic structure of graphene on Ni surfaces with different orientation

    International Nuclear Information System (INIS)

    Pudikov, D.A.; Zhizhin, E.V.; Rybkin, A.G.; Rybkina, A.A.; Zhukov, Y.M.; Vilkov, O. Yu.; Shikin, A.M.

    2016-01-01

    An experimental study of the graphene, synthesized by propylene cracking on Ni surfaces with different orientation: (100) and (111), using angle-resolved photoemission, has been performed. It has been shown that graphene on Ni(111) had a perfect lateral structure due to consistency of their lattices, whereas graphene/Ni(100) consisted of a lot of domains. For both systems electronic structure was quite similar and demonstrated a strong bonding of graphene to the underlying Ni surface. After Au intercalation the electronic structure of graphene in both systems was shifted to the Fermi level and became linear in the vicinity of the K point of the Brillouin zone. - Highlights: • Graphene on Ni(111) is well-ordered, whereas on Ni(100) – multi-domain. • Graphene on Ni(111) and Ni(100) is strongly bonded with substrate. • Intercalation of Au atoms restores the linearity in dispersion and makes graphene quasi-free on both Ni(100) and Ni(111).

  19. Structural, optical and electrical properties of chemically deposited ...

    Indian Academy of Sciences (India)

    Thin Films Volume 29 Issue 5 October 2006 pp 529-534 ... Copper indium diselenide; thin films; chemical bath deposition; non-stoichiometry. Abstract. Thin films of copper indium diselenide (CIS) were prepared by chemical bath deposition technique onto glass substrate at temperature, 60°C. The studies on composition, ...

  20. Plant Surfaces: Structures and Functions for Biomimetic Innovations

    Science.gov (United States)

    Barthlott, Wilhelm; Mail, Matthias; Bhushan, Bharat; Koch, Kerstin

    2017-04-01

    An overview of plant surface structures and their evolution is presented. It combines surface chemistry and architecture with their functions and refers to possible biomimetic applications. Within some 3.5 billion years biological species evolved highly complex multifunctional surfaces for interacting with their environments: some 10 million living prototypes (i.e., estimated number of existing plants and animals) for engineers. The complexity of the hierarchical structures and their functionality in biological organisms surpasses all abiotic natural surfaces: even superhydrophobicity is restricted in nature to living organisms and was probably a key evolutionary step with the invasion of terrestrial habitats some 350-450 million years ago in plants and insects. Special attention should be paid to the fact that global environmental change implies a dramatic loss of species and with it the biological role models. Plants, the dominating group of organisms on our planet, are sessile organisms with large multifunctional surfaces and thus exhibit particular intriguing features. Superhydrophilicity and superhydrophobicity are focal points in this work. We estimate that superhydrophobic plant leaves (e.g., grasses) comprise in total an area of around 250 million km2, which is about 50% of the total surface of our planet. A survey of structures and functions based on own examinations of almost 20,000 species is provided, for further references we refer to Barthlott et al. (Philos. Trans. R. Soc. A 374: 20160191, 1). A basic difference exists between aquatic non-vascular and land-living vascular plants; the latter exhibit a particular intriguing surface chemistry and architecture. The diversity of features is described in detail according to their hierarchical structural order. The first underlying and essential feature is the polymer cuticle superimposed by epicuticular wax and the curvature of single cells up to complex multicellular structures. A descriptive terminology