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Sample records for sampling complex surfaces

  1. Uncertainty analysis of point-by-point sampling complex surfaces using touch probe CMMs DOE for complex surfaces verification with CMM

    DEFF Research Database (Denmark)

    Barini, Emanuele Modesto; Tosello, Guido; De Chiffre, Leonardo

    2010-01-01

    The paper describes a study concerning point-by-point sampling of complex surfaces using tactile CMMs. A four factor, two level completely randomized factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, co...

  2. Direct protein quantification in complex sample solutions by surface-engineered nanorod probes

    KAUST Repository

    Schrittwieser, Stefan

    2017-06-30

    Detecting biomarkers from complex sample solutions is the key objective of molecular diagnostics. Being able to do so in a simple approach that does not require laborious sample preparation, sophisticated equipment and trained staff is vital for point-of-care applications. Here, we report on the specific detection of the breast cancer biomarker sHER2 directly from serum and saliva samples by a nanorod-based homogeneous biosensing approach, which is easy to operate as it only requires mixing of the samples with the nanorod probes. By careful nanorod surface engineering and homogeneous assay design, we demonstrate that the formation of a protein corona around the nanoparticles does not limit the applicability of our detection method, but on the contrary enables us to conduct in-situ reference measurements, thus further strengthening the point-of-care applicability of our method. Making use of sandwich assays on top of the nanorods, we obtain a limit of detection of 110 pM and 470 pM in 10-fold diluted spiked saliva and serum samples, respectively. In conclusion, our results open up numerous applications in direct protein biomarker quantification, specifically in point-of-care settings where resources are limited and ease-of-use is of essence.

  3. Uncertainty analysis of point by point sampling complex surfaces using touch probe CMMs

    DEFF Research Database (Denmark)

    Barini, Emanuele; Tosello, Guido; De Chiffre, Leonardo

    2007-01-01

    The paper describes a study concerning point by point scanning of complex surfaces using tactile CMMs. A four factors-two level full factorial experiment was carried out, involving measurements on a complex surface configuration item comprising a sphere, a cylinder and a cone, combined in a singl...

  4. Detection of complex molecular samples by low-cost surface enhanced raman spectroscopy (SERS) substrate

    Science.gov (United States)

    Hou, Hsuan-Chao; Banadaki, Yaser Mohammadi; Sharifi, Safura

    2017-04-01

    Raman scattering is a well-known technique for detecting and identifying complex molecular samples. The weak Raman signals are enormously enhanced in the presence of a nano-patterned metallic surface next to the specimen. This paper reports new techniques to obtain the nanostructures required for Surface Enhanced Raman Scattering (SERS) without costly and sophisticated fabrication steps, which are nanoimprint lithography (NIL), electrochemical deposition, electron beam induced deposition, and focus ion beam (FIB). 20 nm Au thicknesses of sputtered Au were deposited on etched household aluminum foil (base substrate) for vitro application. The Raman signal were caused by the Aluminum pre-etched times. In preliminary results, enhancement factors of 106 times were observed from SERS substrate for in vitro measurements. Moreover, the ability to perform in vivo measurements was demonstrated after removing the base aluminum foil substrate. This application allows Raman signals to be obtained from the surface or interior of opaque specimens. The nano-patterned gold may also be coupled in a probe to a remote spectrometer via an articulated arm. This opens up Raman spectroscopy for use in a clinical environment.

  5. Low-fouling surface plasmon resonance biosensor for multi-step detection of foodborne bacterial pathogens in complex food samples.

    Science.gov (United States)

    Vaisocherová-Lísalová, Hana; Víšová, Ivana; Ermini, Maria Laura; Špringer, Tomáš; Song, Xue Chadtová; Mrázek, Jan; Lamačová, Josefína; Scott Lynn, N; Šedivák, Petr; Homola, Jiří

    2016-06-15

    Recent outbreaks of foodborne illnesses have shown that foodborne bacterial pathogens present a significant threat to public health, resulting in an increased need for technologies capable of fast and reliable screening of food commodities. The optimal method of pathogen detection in foods should: (i) be rapid, specific, and sensitive; (ii) require minimum sample preparation; and (iii) be robust and cost-effective, thus enabling use in the field. Here we report the use of a SPR biosensor based on ultra-low fouling and functionalizable poly(carboxybetaine acrylamide) (pCBAA) brushes for the rapid and sensitive detection of bacterial pathogens in crude food samples utilizing a three-step detection assay. We studied both the surface resistance to fouling and the functional capabilities of these brushes with respect to each step of the assay, namely: (I) incubation of the sensor with crude food samples, resulting in the capture of bacteria by antibodies immobilized to the pCBAA coating, (II) binding of secondary biotinylated antibody (Ab2) to previously captured bacteria, and (III) binding of streptavidin-coated gold nanoparticles to the biotinylated Ab2 in order to enhance the sensor response. We also investigated the effects of the brush thickness on the biorecognition capabilities of the gold-grafted functionalized pCBAA coatings. We demonstrate that pCBAA-compared to standard low-fouling OEG-based alkanethiolate self-assemabled monolayers-exhibits superior surface resistance regarding both fouling from complex food samples as well as the non-specific binding of S-AuNPs. We further demonstrate that a SPR biosensor based on a pCBAA brush with a thickness as low as 20 nm was capable of detecting E. coli O157:H7 and Salmonella sp. in complex hamburger and cucumber samples with extraordinary sensitivity and specificity. The limits of detection for the two bacteria in cucumber and hamburger extracts were determined to be 57 CFU/mL and 17 CFU/mL for E. coli and 7.4 × 10

  6. Sample entropy and regularity dimension in complexity analysis of cortical surface structure in early Alzheimer's disease and aging.

    Science.gov (United States)

    Chen, Ying; Pham, Tuan D

    2013-05-15

    We apply for the first time the sample entropy (SampEn) and regularity dimension model for measuring signal complexity to quantify the structural complexity of the brain on MRI. The concept of the regularity dimension is based on the theory of chaos for studying nonlinear dynamical systems, where power laws and entropy measure are adopted to develop the regularity dimension for modeling a mathematical relationship between the frequencies with which information about signal regularity changes in various scales. The sample entropy and regularity dimension of MRI-based brain structural complexity are computed for early Alzheimer's disease (AD) elder adults and age and gender-matched non-demented controls, as well as for a wide range of ages from young people to elder adults. A significantly higher global cortical structure complexity is detected in AD individuals (page-related exacerbation of cortical structural irregularity. The provided model can be potentially used as an imaging bio-marker for early prediction of AD and age-related cognitive decline. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. Surface complexation modeling

    Science.gov (United States)

    Adsorption-desorption reactions are important processes that affect the transport of contaminants in the environment. Surface complexation models are chemical models that can account for the effects of variable chemical conditions, such as pH, on adsorption reactions. These models define specific ...

  8. Zn(II)-concentration dependent Raman spectra in the dithizone complex on gold nanoparticle surfaces in environmental water samples

    Science.gov (United States)

    Ly, Nguyen Hoang; Joo, Sang-Woo

    2015-11-01

    After the formation of dithizone with metal ion complexes, a selective Raman detection method for the Zn2+ ions in aqueous solutions was developed by observing the intensity change of the ring mode peaks at ∼1585 cm-1 on gold nanoparticles (AuNPs). At high concentrations of Zn2+ ions, the conformation of the dithizone complex may have different orientations on AuNPs to yield the spectral changes at ca. ∼510 and ∼1585 cm-1. The concentration dependent spectra changes indicated that a detection limit would be in the submicromolar region of Zn2+ ions. The other ions of Mg2+, K+, Fe3+, Hg2+, Co2+, Fe2+, Pb2+, Cu2+, Ni2+, Cr3+, NH4+, Cd2+, Na+, Ca2+, and Mn2+ at micromolar concentrations of 1 μM did not produce such spectral changes. The detection limit based on the Raman band intensities was estimated to be as low as 500 nM of Zn2+ ion in aqueous solutions. The three real samples of tap, river, and seawater were tested under the interference of the commonly existing interfering ions. Despite the presence of highly concentrated Na, Ca, Mg, and K, our interfacial spectroscopic methodology of Zn2+ determination could be applied in the environmental water samples.

  9. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  10. Surface Sampling Techniques

    Science.gov (United States)

    1982-09-01

    their suitability for use for qualitative analysis of explosiveu/ explosivo residues oil the surface types of interest. Tables 11-5 and 11-6 list spot teot...below: Analytes Tested NG Nitroglycerin PETN Pentaerythritetetranitrate RDX Cyclotrimethylenetrinitramine TNT 2,4,6-trinitrotoluene TNB 1,3,5...acetonitrile had evaporated, the paper was examined under 254 nm UV illumination. All of the analytes except NG and PETN were detecr.ed at the 10OX

  11. Machining of Complex Sculptured Surfaces

    CERN Document Server

    2012-01-01

    The machining of complex sculptured surfaces is a global technological topic in modern manufacturing with relevance in both industrialized and emerging in countries particularly within the moulds and dies sector whose applications include highly technological industries such as the automotive and aircraft industry. Machining of Complex Sculptured Surfaces considers new approaches to the manufacture of moulds and dies within these industries. The traditional technology employed in the manufacture of moulds and dies combined conventional milling and electro-discharge machining (EDM) but this has been replaced with  high-speed milling (HSM) which has been applied in roughing, semi-finishing and finishing of moulds and dies with great success. Machining of Complex Sculptured Surfaces provides recent information on machining of complex sculptured surfaces including modern CAM systems and process planning for three and five axis machining as well as explanations of the advantages of HSM over traditional methods ra...

  12. Apparatus for Sampling Surface Contamination

    Science.gov (United States)

    Wells, Mark

    2008-01-01

    An apparatus denoted a swab device has been developed as a convenient means of acquiring samples of contaminants from surfaces and suspending the samples in liquids. (Thereafter, the liquids can be dispensed, in controlled volumes, into scientific instruments for analysis of the contaminants.) The swab device is designed so as not to introduce additional contamination and to facilitate, simplify, and systematize the dispensing of controlled volumes of liquid into analytical instruments. The swab device is a single apparatus into which are combined all the equipment and materials needed for sampling surface contamination. The swab device contains disposable components stacked together on a nondisposable dispensing head. One of the disposable components is a supply cartridge holding a sufficient volume of liquid for one complete set of samples. (The liquid could be clean water or another suitable solvent, depending on the application.) This supply of liquid is sealed by Luer valves. At the beginning of a sampling process, the user tears open a sealed bag containing the supply cartridge. A tip on the nondisposable dispensing head is engaged with a Luer valve on one end of the supply cartridge and rotated, locking the supply cartridge on the dispensing head and opening the valve. The swab tip includes a fabric swab that is wiped across the surface of interest to acquire a sample. A sealed bag containing a disposable dispensing tip is then opened, and the swab tip is pushed into the dispensing tip until seated. The dispensing head contains a piston that passes through a spring-loaded lip seal. The air volume displaced by this piston forces the liquid out of the supply cartridge, over the swab, and into the dispensing tip. The piston is manually cycled to enforce oscillation of the air volume and thereby to cause water to flow to wash contaminants from the swab and cause the resulting liquid suspension of contaminants to flow into the dispensing tip. After several cycles

  13. Ball assisted device for analytical surface sampling

    Science.gov (United States)

    ElNaggar, Mariam S; Van Berkel, Gary J; Covey, Thomas R

    2015-11-03

    A system for sampling a surface includes a sampling probe having a housing and a socket, and a rolling sampling sphere within the socket. The housing has a sampling fluid supply conduit and a sampling fluid exhaust conduit. The sampling fluid supply conduit supplies sampling fluid to the sampling sphere. The sampling fluid exhaust conduit has an inlet opening for receiving sampling fluid carried from the surface by the sampling sphere. A surface sampling probe and a method for sampling a surface are also disclosed.

  14. Mixture model analysis of complex samples

    NARCIS (Netherlands)

    Wedel, M; ter Hofstede, F; Steenkamp, JBEM

    1998-01-01

    We investigate the effects of a complex sampling design on the estimation of mixture models. An approximate or pseudo likelihood approach is proposed to obtain consistent estimates of class-specific parameters when the sample arises from such a complex design. The effects of ignoring the sample

  15. Accuracy assessment with complex sampling designs

    Science.gov (United States)

    Raymond L. Czaplewski

    2010-01-01

    A reliable accuracy assessment of remotely sensed geospatial data requires a sufficiently large probability sample of expensive reference data. Complex sampling designs reduce cost or increase precision, especially with regional, continental and global projects. The General Restriction (GR) Estimator and the Recursive Restriction (RR) Estimator separate a complex...

  16. Sampling the Uppermost Surface of Airless Bodies

    Science.gov (United States)

    Noble, S. K.; Keller, L. P.; Christoffersen, R.

    2011-01-01

    The uppermost surface of an airless body is a critical source of ground-truth information for the various remote sensing techniques that only penetrate nanometers to micrometers into the surface. Such samples will also be vital for understanding conditions at the surface and acquiring information about how the body interacts with its environment, including solar wind interaction, grain charging and levitation [1]. Sampling the uppermost surface while preserving its structure (e.g. porosity, grain-to-grain contacts) however, is a daunting task that has not been achieved on any sample return mission to date.

  17. SEARCH, blackbox optimization, and sample complexity

    Energy Technology Data Exchange (ETDEWEB)

    Kargupta, H. [Los Alamos National Lab., NM (United States). Computational Science Methods Div.; Goldberg, D.E. [Univ. of Illinois, Urbana, IL (United States). Dept. of General Engineering

    1996-05-01

    The SEARCH (Search Envisioned As Relation and Class Hierarchizing) framework developed elsewhere (Kargupta, 1995; Kargupta and Goldberg, 1995) offered an alternate perspective toward blackbox optimization -- optimization in presence of little domain knowledge. The SEARCH framework investigates the conditions essential for transcending the limits of random enumerative search using a framework developed in terms of relations, classes and partial ordering. This paper presents a summary of some of the main results of that work. A closed form bound on the sample complexity in terms of the cardinality of the relation space, class space, desired quality of the solution and the reliability is presented. This also leads to the identification of the class of order-k delineable problems that can be solved in polynomial sample complexity. These results are applicable to any blackbox search algorithms, including evolutionary optimization techniques.

  18. Sampling of Complex Networks: A Datamining Approach

    Science.gov (United States)

    Loecher, Markus; Dohrmann, Jakob; Bauer, Gernot

    2007-03-01

    Efficient and accurate sampling of big complex networks is still an unsolved problem. As the degree distribution is one of the most commonly used attributes to characterize a network, there have been many attempts in recent papers to derive the original degree distribution from the data obtained during a traceroute- like sampling process. This talk describes a strategy for predicting the original degree of a node using the data obtained from a network by traceroute-like sampling making use of datamining techniques. Only local quantities (the sampled degree k, the redundancy of node detection r, the time of the first discovery of a node t and the distance to the sampling source d) are used as input for the datamining models. Global properties like the betweenness centrality are ignored. These local quantities are examined theoretically and in simulations to increase their value for the predictions. The accuracy of the models is discussed as a function of the number of sources used in the sampling process and the underlying topology of the network. The purpose of this work is to introduce the techniques of the relatively young field of datamining to the discussion on network sampling.

  19. Complex multiplication of abelian surfaces

    NARCIS (Netherlands)

    Streng, Theodorus Cornelis

    2010-01-01

    The theory of complex multiplication makes it possible to construct certain class fields and abelian varieties. The main theme of this thesis is making these constructions explicit for the case where the abelian varieties have dimension 2. Chapter I is an introduction to complex

  20. Comet Odyssey: Comet Surface Sample Return

    Science.gov (United States)

    Weissman, Paul R.; Bradley, J.; Smythe, W. D.; Brophy, J. R.; Lisano, M. E.; Syvertson, M. L.; Cangahuala, L. A.; Liu, J.; Carlisle, G. L.

    2010-10-01

    Comet Odyssey is a proposed New Frontiers mission that would return the first samples from the surface of a cometary nucleus. Stardust demonstrated the tremendous power of analysis of returned samples in terrestrial laboratories versus what can be accomplished in situ with robotic missions. But Stardust collected only 1 milligram of coma dust, and the 6.1 km/s flyby speed heated samples up to 2000 K. Comet Odyssey would collect two independent 800 cc samples directly from the surface in a far more benign manner, preserving the primitive composition. Given a minimum surface density of 0.2 g/cm3, this would return two 160 g surface samples to Earth. Comet Odyssey employs solar-electric propulsion to rendezvous with the target comet. After 180 days of reconnaissance and site selection, the spacecraft performs a "touch-and-go” maneuver with surface contact lasting 3 seconds. A brush-wheel sampler on a remote arm collects up to 800 cc of sample. A duplicate second arm and sampler collects the second sample. The samples are placed in a return capsule and maintained at colder than -70 C during the return flight and at colder than -30 C during re-entry and for up to six hours after landing. The entire capsule is then refrigerated and transported to the Astromaterials Curatorial Facility at NASA/JSC for initial inspection and sample analysis by the Comet Odyssey team. Comet Odyssey's planned target was comet 9P/Tempel 1, with launch in December 2017 and comet arrival in June 2022. After a stay of 300 days at the comet, the spacecraft departs and arrives at Earth in May 2027. Comet Odyssey is a forerunner to a flagship Cryogenic Comet Sample Return mission that would return samples from deep below the nucleus surface, including volatile ices. This work was supported by internal funds from the Jet Propulsion Laboratory.

  1. Rapid surface sampling and archival record system

    Energy Technology Data Exchange (ETDEWEB)

    Barren, E.; Penney, C.M.; Sheldon, R.B. [GE Corporate Research and Development Center, Schenectady, NY (United States)] [and others

    1995-10-01

    A number of contamination sites exist in this country where the area and volume of material to be remediated is very large, approaching or exceeding 10{sup 6} m{sup 2} and 10{sup 6} m{sup 3}. Typically, only a small fraction of this material is actually contaminated. In such cases there is a strong economic motivation to test the material with a sufficient density of measurements to identify which portions are uncontaminated, so extensively they be left in place or be disposed of as uncontaminated waste. Unfortunately, since contamination often varies rapidly from position to position, this procedure can involve upwards of one million measurements per site. The situation is complicated further in many cases by the difficulties of sampling porous surfaces, such as concrete. This report describes a method for sampling concretes in which an immediate distinction can be made between contaminated and uncontaminated surfaces. Sample acquisition and analysis will be automated.

  2. Surface sampling concentration and reaction probe

    Science.gov (United States)

    Van Berkel, Gary J; Elnaggar, Mariam S

    2013-07-16

    A method of analyzing a chemical composition of a specimen is described. The method can include providing a probe comprising an outer capillary tube and an inner capillary tube disposed co-axially within the outer capillary tube, where the inner and outer capillary tubes define a solvent capillary and a sampling capillary in fluid communication with one another at a distal end of the probe; contacting a target site on a surface of a specimen with a solvent in fluid communication with the probe; maintaining a plug volume proximate a solvent-specimen interface, wherein the plug volume is in fluid communication with the probe; draining plug sampling fluid from the plug volume through the sampling capillary; and analyzing a chemical composition of the plug sampling fluid with an analytical instrument. A system for performing the method is also described.

  3. Floodplain complexity and surface metrics: influences of scale and geomorphology

    Science.gov (United States)

    Scown, Murray W.; Thoms, Martin C.; DeJager, Nathan R.

    2015-01-01

    Many studies of fluvial geomorphology and landscape ecology examine a single river or landscape, thus lack generality, making it difficult to develop a general understanding of the linkages between landscape patterns and larger-scale driving variables. We examined the spatial complexity of eight floodplain surfaces in widely different geographic settings and determined how patterns measured at different scales relate to different environmental drivers. Floodplain surface complexity is defined as having highly variable surface conditions that are also highly organised in space. These two components of floodplain surface complexity were measured across multiple sampling scales from LiDAR-derived DEMs. The surface character and variability of each floodplain were measured using four surface metrics; namely, standard deviation, skewness, coefficient of variation, and standard deviation of curvature from a series of moving window analyses ranging from 50 to 1000 m in radius. The spatial organisation of each floodplain surface was measured using spatial correlograms of the four surface metrics. Surface character, variability, and spatial organisation differed among the eight floodplains; and random, fragmented, highly patchy, and simple gradient spatial patterns were exhibited, depending upon the metric and window size. Differences in surface character and variability among the floodplains became statistically stronger with increasing sampling scale (window size), as did their associations with environmental variables. Sediment yield was consistently associated with differences in surface character and variability, as were flow discharge and variability at smaller sampling scales. Floodplain width was associated with differences in the spatial organization of surface conditions at smaller sampling scales, while valley slope was weakly associated with differences in spatial organisation at larger scales. A comparison of floodplain landscape patterns measured at different

  4. System and method for extracting a sample from a surface

    Science.gov (United States)

    Van Berkel, Gary; Covey, Thomas

    2015-06-23

    A system and method is disclosed for extracting a sample from a sample surface. A sample is provided and a sample surface receives the sample which is deposited on the sample surface. A hydrophobic material is applied to the sample surface, and one or more devices are configured to dispense a liquid on the sample, the liquid dissolving the sample to form a dissolved sample material, and the one or more devices are configured to extract the dissolved sample material from the sample surface.

  5. Surface complexation of antimony on kaolinite.

    Science.gov (United States)

    Rakshit, Sudipta; Sarkar, Dibyendu; Datta, Rupali

    2015-01-01

    Geochemical fate of antimony (Sb) - a similar oxyanion as arsenic (As) - in a variety of environment is largely unexplored. Kaolinite is an important, naturally occurring clay mineral in soils and aquifers and is known to control the fate of several contaminants via a multitude of geochemical processes, primarily adsorption. Here we report adsorption of antimony on kaolinite as a function of solution chemistry: initial antimony concentration, pH, ionic strength, and a competing anion. A surface complexation modeling (SCM) approach was undertaken to understand the potential mechanistic implications of sorption envelope data. In the SCM, a multicomponent additive approach, in which kaolinite is assumed to be a (1:1) mixture of quartz (≡SiOH) and gibbsite (≡AlOH), was tested. Results indicated that ionic strength has a minimal effect on antimony adsorption. For the lower initial antimony concentration (4.11 μM), the additive model with binuclear surface complexes on quartz and gibbsite showed a better fit at pHantimony concentration (41.1 μM), the sorption envelope was of different shape than the lower load. The additive model, which considered binuclear surface complexes for quartz and gibbsite, resulted in over prediction of the adsorption data at pH>3.5. However, the additive model with binuclear surface complex on quartz and mononuclear surface complex on gibbsite showed an excellent fit of the data. Phosphate greatly influenced antimony adsorption on kaolinite at both low and high antimony loadings, indicating competition for available surface sites. Copyright © 2014 Elsevier Ltd. All rights reserved.

  6. Complex Sample Data Recommendations and Troubleshooting

    Science.gov (United States)

    Hahs-Vaughn, Debbie L.; McWayne, Christine M.; Bulotsky-Shearer, Rebecca J.; Wen, Xiaoli; Faria, Ann-Marie

    2011-01-01

    Complex survey data, as highlighted in this issue of "Evaluation Review", provide a wealth of opportunities for answering methodological and/or applied research questions. However, the analytic issues of nonindependence and unequal selection probability must be addressed when analyzing this type of data. Thus, to ensure that research questions are…

  7. Modelling nanofluidic field amplified sample stacking with inhomogeneous surface charge

    Science.gov (United States)

    McCallum, Christopher; Pennathur, Sumita

    2015-11-01

    Nanofluidic technology has exceptional applications as a platform for biological sample preconcentration, which will allow for an effective electronic detection method of low concentration analytes. One such preconcentration method is field amplified sample stacking, a capillary electrophoresis technique that utilizes large concentration differences to generate high electric field gradients, causing the sample of interest to form a narrow, concentrated band. Field amplified sample stacking has been shown to work well at the microscale, with models and experiments confirming expected behavior. However, nanofluidics allows for further concentration enhancement due to focusing of the sample ions toward the channel center by the electric double layer. We have developed a two-dimensional model that can be used for both micro- and nanofluidics, fully accounting for the electric double layer. This model has been used to investigate even more complex physics such as the role of inhomogeneous surface charge.

  8. Properties of Complex Molecules at Metal Surfaces

    Science.gov (United States)

    Rosei, Federico

    2004-03-01

    The adsorption of complex molecules on surfaces has recently been the subject of intensive investigation, both because of the molecules intrinsic properties, and for prospective applications (e.g. in molecular electronics) [1,2]. In general, molecular ordering on a surface is controlled by a delicate balance between intermolecular forces and molecule-substrate interactions. Under suitable conditions, these interactions can be tuned by the appropriate choice of substrate material and symmetry. Several studies have indicated that, upon molecular adsorption, surfaces do not always behave as static templates, but may rearrange dramatically to accommodate different molecular species [3,4]. By means of high-resolution, fast-scanning scanning tunneling microscopy (STM) unprecedented new insight was recently achieved into a number of fundamental processes related to the interaction of largish molecules with surfaces such as molecular diffusion [5], bonding of adsorbates on surfaces and molecular self-assembly [5,6]. In addition to the normal imaging mode, the STM tip can also be employed to manipulate single atoms and molecules in a bottom-up fashion, collectively or one at a time. In this way, molecule-induced surface restructuring processes can be revealed directly and nanostructures can be engineered with atomic precision to study surface quantum phenomena of fundamental interest. Here I will present a short review of recent work, in which several features of the complex interaction between large organic molecules and metal surfaces were revealed. The focus is on experiments performed using STM and other complementary surface-sensitive techniques. 1. F. Rosei et al., Properties of large organic molecules on metal surfaces, Prog. Surf. Science 71, 95 (2003). 2. F. Rosei, R. Rosei, Atomic description of elementary surface processes: diffusion and dynamics, Surf. Science 500, 395 (2002) 3. F. Rosei et al., Organic Molecules Acting as Templates on Metal Surfaces, Science

  9. COMPLEX SURFACE HARDENING OF STEEL ARTICLES

    Directory of Open Access Journals (Sweden)

    A. V. Kovalchuk

    2014-01-01

    Full Text Available The method of complex surface hardening of steel detailswas designed. The method is a compound of two processes of hardening: chemical heat treatment and physical vapor deposition (PVD of the coating. The result, achieved in this study is much higher, than in other work on this topic and is cumulative. The method designed can be used in mechanical engineering, medicine, energetics and is perspective for military and space technologies.

  10. EML Surface Air Sampling Program, 1990--1993 data

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, R.J.; Sanderson, C.G.; Kada, J.

    1995-11-01

    Measurements of the concentrations of specific atmospheric radionuclides in air filter samples collected for the Environmental Measurements Laboratory`s Surface Air Sampling Program (SASP) during 1990--1993, with the exception of April 1993, indicate that anthropogenic radionuclides, in both hemispheres, were at or below the lower limits of detection for the sampling and analytical techniques that were used to collect and measure them. The occasional detection of {sup 137}Cs in some air filter samples may have resulted from resuspension of previously deposited debris. Following the April 6, 1993 accident and release of radionuclides into the atmosphere at a reprocessing plant in the Tomsk-7 military nuclear complex located 16 km north of the Siberian city of Tomsk, Russia, weekly air filter samples from Barrow, Alaska; Thule, Greenland and Moosonee, Canada were selected for special analyses. The naturally occurring radioisotopes that the authors measure, {sup 7}Be and {sup 210}Pb, continue to be detected in most air filter samples. Variations in the annual mean concentrations of {sup 7}Be at many of the sites appear to result primarily from changes in the atmospheric production rate of this cosmogenic radionuclide. Short-term variations in the concentrations of {sup 7}Be and {sup 210}Pb continued to be observed at many sites at which weekly air filter samples were analyzed. The monthly gross gamma-ray activity and the monthly mean surface air concentrations of {sup 7}Be, {sup 95}Zr, {sup 137}Cs, {sup 144}Ce, and {sup 210}Pb measured at sampling sites in SASP during 1990--1993 are presented. The weekly mean surface air concentrations of {sup 7}Be, {sup 95}Zr, {sup 137}Cs, {sup 144}Ce, and {sup 210}Pb for samples collected during 1990--1993 are given for 17 sites.

  11. Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

    Science.gov (United States)

    Awasthi, Shalini; Kapil, Venkat; Nair, Nisanth N

    2016-06-15

    Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free energy wells, the computational time to sample them becomes very large. To alleviate this problem, we combine the standard Umbrella Sampling (US) technique with MTD to sample orthogonal collective variables (CVs) in a simultaneous way. Within this scheme, we construct the equilibrium distribution of CVs from biased distributions obtained from independent MTD simulations with umbrella potentials. Reweighting is carried out by a procedure that combines US reweighting and Tiwary-Parrinello MTD reweighting within the Weighted Histogram Analysis Method (WHAM). The approach is ideal for a controlled sampling of a CV in a MTD simulation, making it computationally efficient in sampling flat, broad, and unbound free energy surfaces. This technique also allows for a distributed sampling of a high-dimensional free energy surface, further increasing the computational efficiency in sampling. We demonstrate the application of this technique in sampling high-dimensional surface for various chemical reactions using ab initio and QM/MM hybrid molecular dynamics simulations. Further, to carry out MTD bias reweighting for computing forward reaction barriers in ab initio or QM/MM simulations, we propose a computationally affordable approach that does not require recrossing trajectories. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  12. Complex sample survey estimation in static state-space

    Science.gov (United States)

    Raymond L. Czaplewski

    2010-01-01

    Increased use of remotely sensed data is a key strategy adopted by the Forest Inventory and Analysis Program. However, multiple sensor technologies require complex sampling units and sampling designs. The Recursive Restriction Estimator (RRE) accommodates this complexity. It is a design-consistent Empirical Best Linear Unbiased Prediction for the state-vector, which...

  13. Surface active complexes formed between keratin polypeptides and ionic surfactants.

    Science.gov (United States)

    Pan, Fang; Lu, Zhiming; Tucker, Ian; Hosking, Sarah; Petkov, Jordan; Lu, Jian R

    2016-12-15

    Keratins are a group of important proteins in skin and hair and as biomaterials they can provide desirable properties such as strength, biocompatibility, and moisture regaining and retaining. The aim of this work is to develop water-soluble keratin polypeptides from sheep wool and then explore how their surface adsorption behaves with and without surfactants. Successful preparation of keratin samples was demonstrated by identification of the key components from gel electrophoresis and the reproducible production of gram scale samples with and without SDS (sodium dodecylsulphate) during wool fibre dissolution. SDS micelles could reduce the formation of disulphide bonds between keratins during extraction, reducing inter-molecular crosslinking and improving keratin polypeptide solubility. However, Zeta potential measurements of the two polypeptide batches demonstrated almost identical pH dependent surface charge distributions with isoelectric points around pH 3.5, showing complete removal of SDS during purification by dialysis. In spite of different solubility from the two batches of keratin samples prepared, very similar adsorption and aggregation behavior was revealed from surface tension measurements and dynamic light scattering. Mixing of keratin polypeptides with SDS and C12TAB (dodecyltrimethylammonium bromide) led to the formation of keratin-surfactant complexes that were substantially more effective at reducing surface tension than the polypeptides alone, showing great promise in the delivery of keratin polypeptides via the surface active complexes. Neutron reflection measurements revealed the coexistence of surfactant and keratin polypeptides at the interface, thus providing the structural support to the observed surface tension changes associated with the formation of the surface active complexes. Copyright © 2016. Published by Elsevier Inc.

  14. A Comet Surface Sample Return System Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The proposed Phase II investigation will focus on the development of spacecraft systems required to obtain a sample from the nucleus of a comet, hermetically seal...

  15. A Comet Surface Sample Return System Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The proposed Phase I investigation will focus on the development of spacecraft systems required to obtain a sample from the nucleus of a comet, hermetically seal the...

  16. [Variance estimation considering multistage sampling design in multistage complex sample analysis].

    Science.gov (United States)

    Li, Yichong; Zhao, Yinjun; Wang, Limin; Zhang, Mei; Zhou, Maigeng

    2016-03-01

    Multistage sampling is a frequently-used method in random sampling survey in public health. Clustering or independence between observations often exists in the sampling, often called complex sample, generated by multistage sampling. Sampling error may be underestimated and the probability of type I error may be increased if the multistage sample design was not taken into consideration in analysis. As variance (error) estimator in complex sample is often complicated, statistical software usually adopt ultimate cluster variance estimate (UCVE) to approximate the estimation, which simply assume that the sample comes from one-stage sampling. However, with increased sampling fraction of primary sampling unit, contribution from subsequent sampling stages is no more trivial, and the ultimate cluster variance estimate may, therefore, lead to invalid variance estimation. This paper summarize a method of variance estimation considering multistage sampling design. The performances are compared with UCVE and the method considering multistage sampling design by simulating random sampling under different sampling schemes using real world data. Simulation showed that as primary sampling unit (PSU) sampling fraction increased, UCVE tended to generate increasingly biased estimation, whereas accurate estimates were obtained by using the method considering multistage sampling design.

  17. Surface reconstruction through poisson disk sampling.

    Directory of Open Access Journals (Sweden)

    Wenguang Hou

    Full Text Available This paper intends to generate the approximate Voronoi diagram in the geodesic metric for some unbiased samples selected from original points. The mesh model of seeds is then constructed on basis of the Voronoi diagram. Rather than constructing the Voronoi diagram for all original points, the proposed strategy is to run around the obstacle that the geodesic distances among neighboring points are sensitive to nearest neighbor definition. It is obvious that the reconstructed model is the level of detail of original points. Hence, our main motivation is to deal with the redundant scattered points. In implementation, Poisson disk sampling is taken to select seeds and helps to produce the Voronoi diagram. Adaptive reconstructions can be achieved by slightly changing the uniform strategy in selecting seeds. Behaviors of this method are investigated and accuracy evaluations are done. Experimental results show the proposed method is reliable and effective.

  18. Performance of Random Effects Model Estimators under Complex Sampling Designs

    Science.gov (United States)

    Jia, Yue; Stokes, Lynne; Harris, Ian; Wang, Yan

    2011-01-01

    In this article, we consider estimation of parameters of random effects models from samples collected via complex multistage designs. Incorporation of sampling weights is one way to reduce estimation bias due to unequal probabilities of selection. Several weighting methods have been proposed in the literature for estimating the parameters of…

  19. Organic analysis of lunar samples and the Martian surface.

    Science.gov (United States)

    Oro, J; Flory, D

    1973-01-01

    In addition to the organogenic elements (H, C, N, O, S, P) which are necessary for the synthesis of organic molecules, the lunar samples from Apollo 11, 12, 14 and 15 contain substantial amounts (approximately equal to 10 to 100 microgram/g) of CO, N2 and CO2, which are released at relatively high temperatures and smaller amounts (approximately equal to 0.1 to 10 microgram/g) of more complex organic compounds (e.g. benzene). Most of these analyses have been performed by mass spectrometry or by combined gas chromatography-mass spectrometry after appropriate volatilization. The release of very small amounts of water has also been observed and is consistent with the findings of goethite (FeO.OH) and with measurements by the suprathermal ion detector. The lunar surface provides one of the less favorable solar system models for the synthesis of organic compounds yet small amounts of these compounds have been detected in the returned samples. It is reasonable to assume that the different physical and developmental features of the planet Mars (increased gravitational field, presence of an atmosphere with CO2, CO and H2O, recent volcanic and tectonic activity, etc.) would favor an increased organic content of the surface of this planet relative to the moon. Therefore the organic molecules present in the Martian soil should be measurable by miniaturized mass spectrometers after fractional distillation or gas chromatographic separation of the volatiles released by moderate heating.

  20. Molecular Analyzer for Complex Refractory Organic-Rich Surfaces (MACROS)

    Science.gov (United States)

    Getty, Stephanie A.; Cook, Jamie E.; Balvin, Manuel; Brinckerhoff, William B.; Li, Xiang; Grubisic, Andrej; Cornish, Timothy; Ferrance, Jerome; Southard, Adrian

    2017-01-01

    The Molecular Analyzer for Complex Refractory Organic-rich Surfaces, MACROS, is a novel instrument package being developed at NASA Goddard Space Flight Center. MACROS enables the in situ characterization of a sample's composition by coupling two powerful techniques into one compact instrument package: (1) laser desorption/ionization time-of-flight mass spectrometry (LDMS) for broad detection of inorganic mineral composition and non-volatile organics, and (2) liquid-phase extraction methods to gently isolate the soluble organic and inorganic fraction of a planetary powder for enrichment and detailed analysis by liquid chromatographic separation coupled to LDMS. The LDMS is capable of positive and negative ion detection, precision mass selection, and fragment analysis. Two modes are included for LDMS: single laser LDMS as the broad survey mode and two step laser mass spectrometry (L2MS). The liquid-phase extraction will be done in a newly designed extraction module (EM) prototype, providing selectivity in the analysis of a complex sample. For the sample collection, a diamond drill front end will be used to collect rock/icy powder. With all these components and capabilities together, MACROS offers a versatile analytical instrument for a mission targeting an icy moon, carbonaceous asteroid, or comet, to fully characterize the surface composition and advance our understanding of the chemical inventory present on that body.

  1. Sampling procedure for lake or stream surface water chemistry

    Science.gov (United States)

    Robert Musselman

    2012-01-01

    Surface waters collected in the field for chemical analyses are easily contaminated. This research note presents a step-by-step detailed description of how to avoid sample contamination when field collecting, processing, and transporting surface water samples for laboratory analysis.

  2. Surface counterterms and regularized holographic complexity

    Science.gov (United States)

    Yang, Run-Qiu; Niu, Chao; Kim, Keun-Young

    2017-09-01

    The holographic complexity is UV divergent. As a finite complexity, we propose a "regularized complexity" by employing a similar method to the holographic renor-malization. We add codimension-two boundary counterterms which do not contain any boundary stress tensor information. It means that we subtract only non-dynamic back-ground and all the dynamic information of holographic complexity is contained in the regularized part. After showing the general counterterms for both CA and CV conjectures in holographic spacetime dimension 5 and less, we give concrete examples: the BTZ black holes and the four and five dimensional Schwarzschild AdS black holes. We propose how to obtain the counterterms in higher spacetime dimensions and show explicit formulas only for some special cases with enough symmetries. We also compute the complexity of formation by using the regularized complexity.

  3. Marked fatgraph complexes and surface automorphisms

    DEFF Research Database (Denmark)

    Kuno, Yusuke; Penner, Robert; Turaev, Vladimir

    2013-01-01

    Combinatorial aspects of the Torelli-Johnson-Morita theory of surface automorphisms are extended to certain subgroups of the mapping class groups. These subgroups are defined relative to a specified homomorphism from the fundamental group of the surface onto an arbitrary group $K$. For $K$ abelia...

  4. Analysis of complex samples using a portable multi-wavelength light emitting diode (LED) fluorescence spectrometer

    Science.gov (United States)

    Spectroscopic analysis of chemically complex samples often requires an increase n the dimensionality of the measured response surface. This often involves the measurement of emitted light intensities as functions of both wavelengths of excitation and emission resulting in the generation of an excita...

  5. DESIGNING OF DEVELOPED SURFACES OF COMPLEX PARTS

    Directory of Open Access Journals (Sweden)

    S. S. Tyshchenko

    2017-04-01

    Full Text Available Purpose. The paper focuses on ensuring the rational choice of parameters of the mating surfaces of parts when designing process equipment based on the methods of artificial intelligence. Methodology. The paper considers the geometric model of a ruled developed surface, the conditions of existence of such a surface and provides a generalized algorithm for surface plotting regardless of the type of the working element or the machine-building product. One of the most common technical surfaces are the ruled ones, among which a special position is occupied by developed surfaces (thanks to their differential-parametric properties: surface tangent plane is n contact along the rectilinear generator and does not change its position in space when changing the point of contact; surfaces can be produced by bending sheet metal. These provisions enable a product manufacturer to save significant material and energy means, therefore, the development of geometric models of such surfaces is an important task. Findings. We analyzed the geometrical model of the developed surface which is incident to two guides. Experimental studies have shown the applicationprospectivity of semi-digger moldboards on moldboard plows, particularly on the double-deck ones. Taking into account the operating speed of the plow 2.8 m/s, the plant residues plowing percentage for plow with semi-digger moldboards is 98.9%, and with the digger ones – 96.1%. Originality. According to results: 1 the approaches to solving the problem of recognition of wear conditions of the tested interface, depicted by its conceptual model, were elaborated; 2 the corresponding algorithms of the computational procedures were built; 3 the mathematical model that determines the effect of the parameters of the contacting surfaces on their performance properties – linear wear rate during the normal wear and tear was developed; 4 for this model the theoretical prerequisite of use for the random mating study were

  6. Efficient maximal Poisson-disk sampling and remeshing on surfaces

    KAUST Repository

    Guo, Jianwei

    2015-02-01

    Poisson-disk sampling is one of the fundamental research problems in computer graphics that has many applications. In this paper, we study the problem of maximal Poisson-disk sampling on mesh surfaces. We present a simple approach that generalizes the 2D maximal sampling framework to surfaces. The key observation is to use a subdivided mesh as the sampling domain for conflict checking and void detection. Our approach improves the state-of-the-art approach in efficiency, quality and the memory consumption.

  7. Complex sampling designs for the Customer Satisfaction Index estimation

    Directory of Open Access Journals (Sweden)

    Tonio Di Battista

    2013-05-01

    Full Text Available In this paper we focus on sampling designs best suited to meeting the needs of Customer Satisfaction (CS assessment with particular attention being paid to adaptive sampling which may be useful. Complex sampling designs are illustrated in order to build CS indices that may be used for inference purposes. When the phenomenon of satisfaction is rare, adaptive designs can produce gains in efficiency, relative to conventional designs, for estimating the population parameters. For such sampling design, nonlinear estimators may be used to estimate customer satisfaction indices which are generally biased and the variance estimator may not be obtained in a closed-form solution. Delta, jackknfe and bootstrap procedures are introduced in order to reduce bias and estimating variance. The paper ends up with a simulation study in order to estimate the variance of the proposed estimator.

  8. Sampling informative/complex a priori probability distributions using Gibbs sampling assisted by sequential simulation

    DEFF Research Database (Denmark)

    Hansen, Thomas Mejer; Mosegaard, Klaus; Cordua, Knud Skou

    2010-01-01

    Markov chain Monte Carlo methods such as the Gibbs sampler and the Metropolis algorithm can be used to sample the solutions to non-linear inverse problems. In principle these methods allow incorporation of arbitrarily complex a priori information, but current methods allow only relatively simple...... this algorithm with the Metropolis algorithm to obtain an efficient method for sampling posterior probability densities for nonlinear inverse problems....

  9. Surface nucleation in complex rheological systems

    Science.gov (United States)

    Herfurth, J.; Ulrich, J.

    2017-07-01

    Forced nucleation induced by suitable foreign seeds is an important tool to control the production of defined crystalline products. The quality of a surface provided by seed materials represents an important variable in the production of crystallizing layers that means for the nucleation process. Parameters like shape and surface structure, size and size distribution of the seed particles as well as the ability to hold up the moisture (the solvent), can have an influence on the nucleation process of different viscous supersaturated solutions. Here the properties of different starch powders as seeds obtained from corn, potato, rice, tapioca and wheat were tested. It could be found, that the best nucleation behavior of a sugar solution could be reached with the use of corn starch as seed material. Here the surface of the crystallized sugar layer is smooth, crystallization time is short (seed materials are therefore an edged, uneven surface, small particle sizes as well as low moisture content at ambient conditions within the seed materials.

  10. Surface sampling techniques for 3D object inspection

    Science.gov (United States)

    Shih, Chihhsiong S.; Gerhardt, Lester A.

    1995-03-01

    While the uniform sampling method is quite popular for pointwise measurement of manufactured parts, this paper proposes three novel sampling strategies which emphasize 3D non-uniform inspection capability. They are: (a) the adaptive sampling, (b) the local adjustment sampling, and (c) the finite element centroid sampling techniques. The adaptive sampling strategy is based on a recursive surface subdivision process. Two different approaches are described for this adaptive sampling strategy. One uses triangle patches while the other uses rectangle patches. Several real world objects were tested using these two algorithms. Preliminary results show that sample points are distributed more closely around edges, corners, and vertices as desired for many classes of objects. Adaptive sampling using triangle patches is shown to generally perform better than both uniform and adaptive sampling using rectangle patches. The local adjustment sampling strategy uses a set of predefined starting points and then finds the local optimum position of each nodal point. This method approximates the object by moving the points toward object edges and corners. In a hybrid approach, uniform points sets and non-uniform points sets, first preprocessed by the adaptive sampling algorithm on a real world object were then tested using the local adjustment sampling method. The results show that the initial point sets when preprocessed by adaptive sampling using triangle patches, are moved the least amount of distance by the subsequently applied local adjustment method, again showing the superiority of this method. The finite element sampling technique samples the centroids of the surface triangle meshes produced from the finite element method. The performance of this algorithm was compared to that of the adaptive sampling using triangular patches. The adaptive sampling with triangular patches was once again shown to be better on different classes of objects.

  11. Adaptive maximal poisson-disk sampling on surfaces

    KAUST Repository

    Yan, Dongming

    2012-01-01

    In this paper, we study the generation of maximal Poisson-disk sets with varying radii on surfaces. Based on the concepts of power diagram and regular triangulation, we present a geometric analysis of gaps in such disk sets on surfaces, which is the key ingredient of the adaptive maximal Poisson-disk sampling framework. Moreover, we adapt the presented sampling framework for remeshing applications. Several novel and efficient operators are developed for improving the sampling/meshing quality over the state-of-theart. © 2012 ACM.

  12. Analysis of the Touch-And-Go Surface Sampling Concept for Comet Sample Return Missions

    Science.gov (United States)

    Mandic, Milan; Acikmese, Behcet; Bayard, David S.; Blackmore, Lars

    2012-01-01

    This paper studies the Touch-and-Go (TAG) concept for enabling a spacecraft to take a sample from the surface of a small primitive body, such as an asteroid or comet. The idea behind the TAG concept is to let the spacecraft descend to the surface, make contact with the surface for several seconds, and then ascend to a safe location. Sampling would be accomplished by an end-effector that is active during the few seconds of surface contact. The TAG event is one of the most critical events in a primitive body sample-return mission. The purpose of this study is to evaluate the dynamic behavior of a representative spacecraft during the TAG event, i.e., immediately prior, during, and after surface contact of the sampler. The study evaluates the sample-collection performance of the proposed sampling end-effector, in this case a brushwheel sampler, while acquiring material from the surface during the contact. A main result of the study is a guidance and control (G&C) validation of the overall TAG concept, in addition to specific contributions to demonstrating the effectiveness of using nonlinear clutch mechanisms in the sampling arm joints, and increasing the length of the sampling arms to improve robustness.

  13. New Route to Synthesize Surface Organometallic Complexes (SOMC): An Approach by Alkylating Halogenated Surface Organometallic Fragments

    KAUST Repository

    Hamieh, Ali Imad

    2017-02-01

    The aim of this thesis is to explore new simpler and efficient routes for the preparation of surface organometallic complexes (SOMC) for the transformation of small organic molecules to valuable products. The key element in this new route relies on surface alkylation of various halogenated surface coordination complexes or organometallic fragments (SOMF).

  14. Surface complexation of Pb(II) by hexagonal birnessite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, K.; Refson, K.; Sposito, G.

    2010-10-15

    Natural hexagonal birnessite is a poorly-crystalline layer type Mn(IV) oxide precipitated by bacteria and fungi which has a particularly high adsorption affinity for Pb(II). X-ray spectroscopic studies have shown that Pb(II) forms strong inner-sphere surface complexes mainly at two sites on hexagonal birnessite nanoparticles: triple corner-sharing (TCS) complexes on Mn(IV) vacancies in the interlayers and double edge-sharing (DES) complexes on lateral edge surfaces. Although the TCS surface complex has been well characterized by spectroscopy, some important questions remain about the structure and stability of the complexes occurring on the edge surfaces. First-principles simulation techniques such as density functional theory (DFT) offer a useful way to address these questions by providing complementary information that is difficult to obtain by spectroscopy. Following this computational approach, we used spin-polarized DFT to perform total-energy-minimization geometry optimizations of several possible Pb(II) surface complexes on model birnessite nanoparticles similar to those that have been studied experimentally. We first validated our DFT calculations by geometry optimizations of (1) the Pb-Mn oxyhydroxide mineral, quenselite (PbMnO{sub 2}OH), and (2) the TCS surface complex, finding good agreement with experimental structural data while uncovering new information about bonding and stability. Our geometry optimizations of several protonated variants of the DES surface complex led us to conclude that the observed edge-surface species is very likely to be this complex if the singly-coordinated terminal O that binds to Pb(II) is protonated. Our geometry optimizations also revealed that an unhydrated double corner-sharing (DCS) species that has been proposed as an alternative to the DES complex is intrinsically unstable on nanoparticle edge surfaces, but could become stabilized if the local coordination environment is well-hydrated. A significant similarity exists

  15. The Sample Complexity of Online One-Class Collaborative Filtering

    OpenAIRE

    Heckel, Reinhard; Ramchandran, Kannan

    2017-01-01

    We consider the online one-class collaborative filtering (CF) problem that consists of recommending items to users over time in an online fashion based on positive ratings only. This problem arises when users respond only occasionally to a recommendation with a positive rating, and never with a negative one. We study the impact of the probability of a user responding to a recommendation, p_f, on the sample complexity, i.e., the number of ratings required to make `good' recommendations, and as...

  16. Capacity constrained blue-noise sampling on surfaces

    KAUST Repository

    Zhang, Sen

    2015-11-27

    We present a novel method for high-quality blue-noise sampling on mesh surfaces with prescribed cell-sizes for the underlying tessellation (capacity constraint). Unlike the previous surface sampling approach that only uses capacity constraints as a regularizer of the Centroidal Voronoi Tessellation (CVT) energy, our approach enforces an exact capacity constraint using the restricted power tessellation on surfaces. Our approach is a generalization of the previous 2D blue noise sampling technique using an interleaving optimization framework. We further extend this framework to handle multi-capacity constraints. We compare our approach with several state-of-the-art methods and demonstrate that our results are superior to previous work in terms of preserving the capacity constraints.

  17. Composite sampling of a Bacillus anthracis surrogate with cellulose sponge surface samplers from a nonporous surface.

    Directory of Open Access Journals (Sweden)

    Jenia A M Tufts

    Full Text Available A series of experiments was conducted to explore the utility of composite-based collection of surface samples for the detection of a Bacillus anthracis surrogate using cellulose sponge samplers on a nonporous stainless steel surface. Two composite-based collection approaches were evaluated over a surface area of 3716 cm2 (four separate 929 cm2 areas, larger than the 645 cm2 prescribed by the standard Centers for Disease Control (CDC and Prevention cellulose sponge sampling protocol for use on nonporous surfaces. The CDC method was also compared to a modified protocol where only one surface of the sponge sampler was used for each of the four areas composited. Differences in collection efficiency compared to positive controls and the potential for contaminant transfer for each protocol were assessed. The impact of the loss of wetting buffer from the sponge sampler onto additional surface areas sampled was evaluated. Statistical tests of the results using ANOVA indicate that the collection of composite samples using the modified sampling protocol is comparable to the collection of composite samples using the standard CDC protocol (p  =  0.261. Most of the surface-bound spores are collected on the first sampling pass, suggesting that multiple passes with the sponge sampler over the same surface may be unnecessary. The effect of moisture loss from the sponge sampler on collection efficiency was not significant (p  =  0.720 for both methods. Contaminant transfer occurs with both sampling protocols, but the magnitude of transfer is significantly greater when using the standard protocol than when the modified protocol is used (p<0.001. The results of this study suggest that composite surface sampling, by either method presented here, could successfully be used to increase the surface area sampled per sponge sampler, resulting in reduced sampling times in the field and decreased laboratory processing cost and turn-around times.

  18. Computer simulation of RBS spectra from samples with surface roughness

    Energy Technology Data Exchange (ETDEWEB)

    Malinský, P., E-mail: malinsky@ujf.cas.cz [Nuclear Physics Institute of the Academy of Sciences of the Czech Republic, v. v. i., 250 68 Rez (Czech Republic); Department of Physics, Faculty of Science, J. E. Purkinje University, Ceske mladeze 8, 400 96 Usti nad Labem (Czech Republic); Hnatowicz, V., E-mail: hnatowicz@ujf.cas.cz [Nuclear Physics Institute of the Academy of Sciences of the Czech Republic, v. v. i., 250 68 Rez (Czech Republic); Macková, A., E-mail: mackova@ujf.cas.cz [Nuclear Physics Institute of the Academy of Sciences of the Czech Republic, v. v. i., 250 68 Rez (Czech Republic); Department of Physics, Faculty of Science, J. E. Purkinje University, Ceske mladeze 8, 400 96 Usti nad Labem (Czech Republic)

    2016-03-15

    A fast code for the simulation of common RBS spectra including surface roughness effects has been written and tested on virtual samples comprising either a rough layer deposited on a smooth substrate or smooth layer deposited on a rough substrate and simulated at different geometries. The sample surface or interface relief has been described by a polyline and the simulated RBS spectrum has been obtained as the sum of many particular spectra from randomly chosen particle trajectories. The code includes several procedures generating virtual samples with random and regular (periodical) roughness. The shape of the RBS spectra has been found to change strongly with increasing sample roughness and an increasing angle of the incoming ion beam.

  19. Evaluation of surface sampling method performance for Bacillus Spores on clean and dirty outdoor surfaces.

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, Mollye C.; Einfeld, Wayne; Boucher, Raymond M.; Brown, Gary Stephen; Tezak, Matthew Stephen

    2011-06-01

    Recovery of Bacillus atrophaeous spores from grime-treated and clean surfaces was measured in a controlled chamber study to assess sampling method performance. Outdoor surfaces investigated by wipe and vacuum sampling methods included stainless steel, glass, marble and concrete. Bacillus atrophaeous spores were used as a surrogate for Bacillus anthracis spores in this study designed to assess whether grime-coated surfaces significantly affected surface sampling method performance when compared to clean surfaces. A series of chamber tests were carried out in which known amounts of spores were allowed to gravitationally settle onto both clean and dirty surfaces. Reference coupons were co-located with test coupons in all chamber experiments to provide a quantitative measure of initial surface concentrations of spores on all surfaces, thereby allowing sampling recovery calculations. Results from these tests, carried out under both low and high humidity conditions, show that spore recovery from grime-coated surfaces is the same as or better than spore recovery from clean surfaces. Statistically significant differences between method performance for grime-coated and clean surfaces were observed in only about half of the chamber tests conducted.

  20. Chapter 5: Surface water quality sampling in streams and canals

    Science.gov (United States)

    Surface water sampling and water quality assessments have greatly evolved in the United States since the 1970s establishment of the Clean Water Act. Traditionally, water quality referred to only the chemical characteristics of the water and its toxicological properties related to drinking water or ...

  1. Effective sampling of random surfaces by baby universe surgery

    NARCIS (Netherlands)

    Ambjørn, J.; Białas, P.; Jurkiewicz, J.; Burda, Z.; Petersson, B.

    1994-01-01

    We propose a new, very efficient algorithm for sampling of random surfaces in the Monte Carlo simulations, based on so-called baby universe surgery, i.e. cutting and pasting of baby universe. It drastically reduces slowing down as compared to the standard local flip algorithm, thereby allowing

  2. Identifying potential surface water sampling sites for emerging ...

    African Journals Online (AJOL)

    The occurrence and concentrations of ECPs in South African water bodies are largely unknown, so monitoring is required in order to determine the potential threat that these ECPs may pose. Relevant surface water sampling sites in the Gauteng Province of South Africa were identified utilising a geographic information ...

  3. A remote controlled freeze corer for sampling unconsolidated surface sediments

    NARCIS (Netherlands)

    Lotter, A.F.; Renberg, I.; Hansson, H.; Stöckli, R.; Sturm, M.

    1997-01-01

    A new coring device is presented which allows the recovery of loose watery surface sediments and the water/sediment interface by in situ freezing, resulting in well preserved samples. The instrument consists of a tripod with adjustable legs, a hydraulic system, an insulated thermos (with

  4. Rapid extraction and assay of uranium from environmental surface samples

    Energy Technology Data Exchange (ETDEWEB)

    Barrett, Christopher A.; Chouyyok, Wilaiwan; Speakman, Robert J.; Olsen, Khris B.; Addleman, Raymond Shane

    2017-10-01

    Extraction methods enabling faster removal and concentration of uranium compounds for improved trace and low-level assay are demonstrated for standard surface sampling material in support of nuclear safeguards efforts, health monitoring, and other nuclear analysis applications. A key problem with the existing surface sampling swipes is the requirement for complete digestion of sample and sampling matrix. This is a time-consuming and labour-intensive process that limits laboratory throughput, elevates costs, and increases background levels. Various extraction methods are explored for their potential to quickly and efficiently remove different chemical forms of uranium from standard surface sampling material. A combination of carbonate and peroxide solutions is shown to give the most rapid and complete form of uranyl compound extraction and dissolution. This rapid extraction process is demonstrated to be compatible with standard inductive coupled plasma mass spectrometry methods for uranium isotopic assay as well as screening techniques such as x-ray fluorescence. The general approach described has application beyond uranium to other analytes of nuclear forensic interest (e.g., rare earth elements and plutonium) as well as heavy metals for environmental and industrial hygiene monitoring.

  5. Spiraling Edge: Fast Surface Reconstruction from Partially Organized Sample Points

    Energy Technology Data Exchange (ETDEWEB)

    Angel, Edward; Crossno, Patricia

    1999-07-12

    Many applications produce three-dimensional points that must be further processed to generate a surface. Surface reconstruction algorithms that start with a set of unorganized points are extremely time-consuming. Sometimes, however, points are generated such that there is additional information available to the reconstruction algorithm. We present Spiraling Edge, a specialized algorithm for surface reconstruction that is three orders of magnitude faster than algorithms for the general case. In addition to sample point locations, our algorithm starts with normal information and knowledge of each point's neighbors. Our algorithm produces a localized approximation to the surface by creating a star-shaped triangulation between a point and a subset of its nearest neighbors. This surface patch is extended by locally triangulating each of the points along the edge of the patch. As each edge point is triangulated, it is removed from the edge and new edge points along the patch's edge are inserted in its place. The updated edge spirals out over the surface until the edge encounters a surface boundary and stops growing in that direction, or until the edge reduces to a small hole that is filled by the final triangle.

  6. Spiraling Edge: Fast Surface Reconstruction from Partially Organized Sample Points

    Energy Technology Data Exchange (ETDEWEB)

    Angel, E.; Crossno, P.

    1999-01-06

    Many applications produce three-dimensional points that must be further processed to generate a surface. Surface reconstruction algorithms that start with a set of unorganized points are extremely time-consuming. Often, however, points are generated such that there is additional information available to the reconstruction algorithm. We present a specialized algorithm for surface reconstruction that is three orders of magnitude faster than algorithms for the general case. In addition to sample point locations, our algorithm starts with normal information and knowledge of each point's neighbors. Our algorithm produces a localized approximation to the surface by creating a star-shaped triangulation between a point and a subset of its nearest neighbors. This surface patch is extended by locally triangulating each of the points along the edge of the patch. As each edge point is triangulated, it is removed from the edge and new edge points along the patch's edge are inserted in its place. The updated edge spirals out over the surface until the edge encounters a surface boundary and stops growing in that direction, or until the edge reduces to a small hole that fills itself in.

  7. Examples of Optical Assessment of Surface Cleanliness of Genesis Samples

    Science.gov (United States)

    Rodriquez, Melissa C.; Allton, J. H.; Burkett, P. J.; Gonzalez, C. P.

    2013-01-01

    Optical microscope assessment of Genesis solar wind collector surfaces is a coordinated part of the effort to obtain an assessed clean subset of flown wafer material for the scientific community. Microscopic survey is typically done at 50X magnification at selected approximately 1 square millimeter areas on the fragment surface. This survey is performed each time a principle investigator (PI) returns a sample to JSC for documentation as part of the established cleaning plan. The cleaning plan encompasses sample handling and analysis by Genesis science team members, and optical survey is done at each step in the process. Sample surface cleaning is performed at JSC (ultrapure water [1] and UV ozone cleaning [2]) and experimentally by other science team members (acid etch [3], acetate replica peels [4], CO2 snow [5], etc.). The documentation of each cleaning method can potentially be assessed with optical observation utilizing Image Pro Plus software [6]. Differences in particle counts can be studied and discussed within analysis groups. Approximately 25 samples have been identified as part of the cleaning matrix effort to date.

  8. Classifier-Guided Sampling for Complex Energy System Optimization

    Energy Technology Data Exchange (ETDEWEB)

    Backlund, Peter B. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Eddy, John P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

    2015-09-01

    This report documents the results of a Laboratory Directed Research and Development (LDRD) effort enti tled "Classifier - Guided Sampling for Complex Energy System Optimization" that was conducted during FY 2014 and FY 2015. The goal of this proj ect was to develop, implement, and test major improvements to the classifier - guided sampling (CGS) algorithm. CGS is type of evolutionary algorithm for perform ing search and optimization over a set of discrete design variables in the face of one or more objective functions. E xisting evolutionary algorithms, such as genetic algorithms , may require a large number of o bjecti ve function evaluations to identify optimal or near - optimal solutions . Reducing the number of evaluations can result in significant time savings, especially if the objective function is computationally expensive. CGS reduce s the evaluation count by us ing a Bayesian network classifier to filter out non - promising candidate designs , prior to evaluation, based on their posterior probabilit ies . In this project, b oth the single - objective and multi - objective version s of the CGS are developed and tested on a set of benchm ark problems. As a domain - specific case study, CGS is used to design a microgrid for use in islanded mode during an extended bulk power grid outage.

  9. Removal of arsenate by ferrihydrite via surface complexation and surface precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Xiuli [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Peng, Changjun; Fu, Dun; Chen, Zheng [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Shen, Liang [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Li, Qingbiao [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China); Ouyang, Tong, E-mail: yz3t@xmu.edu.cn [Department of Environment Engineering, College of the Environment and Ecology, and The Key Laboratory of the Ministry of Education for Coastal and Wetland Ecosystem, Xiamen University, Xiamen (China); Wang, Yuanpeng, E-mail: wypp@xmu.edu.cn [Department of Chemical and Biochemical Engineering, College of Chemistry and Chemical Engineering, and The Key Laboratory for Synthetic Biotechnology of Xiamen City, Xiamen University, Xiamen (China)

    2015-10-30

    Graphical abstract: - Highlights: • Surface complexation and surface precipitation of As on ferrihydrite happen at pH 3–6. • The formation of surface precipitation enhanced As(V) adsorption. • The dissolved Fe{sup 3+} had a good linear relationship with the amount of arsenate re-adsorption. - Abstract: In this study, macroscopic and spectroscopic experimental methods accurately modeled the sorption process of arsenate on ferrihydrite. EXAFS, X-ray diffraction and infrared (IR) spectroscopy indicated that the behavior of As(V) adsorption onto ferrihydrite took place mainly via surface complexation and surface precipitation at acidic pH (3.0–6.0), while the surface precipitation was dominated at longer time intervals and higher Fe{sup 3+} concentration. The macroscopic competitive adsorption experiment between arsenate with phosphate indicated two types of adsorption sites existing on the surface of ferrihydrite, i.e., non-exchangeable sites, which are responsible for a rapid surface complex formation; and exchangeable sites for a slow build-up of surface precipitates. In the slow build-up precipitates, the As(V) surface coverage (mmol/g) exhibited a good linear relationship (R{sup 2} = 0.952) with the amount of dissolved Fe{sup 3+}. Three steps are involved during the process of surface precipitation, i.e., (1) an initial uptake of As(V) via surface complexation; (2) re-adsorption of Fe{sup 3+} leaching from ferrihydrite on the surface complex; and (3) As(V) adsorption via surface complexation again and finally forming the surface precipitate.

  10. MALDI Imaging of Liquid Extraction Surface Analysis Sampled Tissue.

    Science.gov (United States)

    Randall, Elizabeth C; Race, Alan M; Cooper, Helen J; Bunch, Josephine

    2016-09-06

    Combined mass spectrometry imaging methods in which two different techniques are executed on the same sample have recently been reported for a number of sample types. Such an approach can be used to examine the sampling effects of the first technique with a second, higher resolution method and also combines the advantages of each technique for a more complete analysis. In this work matrix-assisted laser desorption ionization mass spectrometry imaging (MALDI MSI) was used to study the effects of liquid extraction surface analysis (LESA) sampling on mouse brain tissue. Complementary multivariate analysis techniques including principal component analysis, non-negative matrix factorization, and t-distributed stochastic neighbor embedding were applied to MALDI MS images acquired from tissue which had been sampled by LESA to gain a better understanding of localized tissue washing in LESA sampling. It was found that MALDI MS images could be used to visualize regions sampled by LESA. The variability in sampling area, spatial precision, and delocalization of analytes in tissue induced by LESA were assessed using both single-ion images and images provided by multivariate analysis.

  11. Sampling for Beryllium Surface Contamination using Wet, Dry and Alcohol Wipe Sampling

    Energy Technology Data Exchange (ETDEWEB)

    Kerr, Kent [Central Missouri State Univ., Warrensburg, MO (United States)

    2004-12-01

    This research project was conducted at the National Nuclear Security Administration's Kansas City Plant, operated by Honeywell Federal Manufacturing and Technologies, in conjunction with the Safety Sciences Department of Central Missouri State University, to compare relative removal efficiencies of three wipe sampling techniques currently used at Department of Energy facilities. Efficiencies of removal of beryllium contamination from typical painted surfaces were tested by wipe sampling with dry Whatman 42 filter paper, with water-moistened (Ghost Wipe) materials, and by methanol-moistened wipes. Test plates were prepared using 100 mm X 15 mm Pyrex Petri dishes with interior surfaces spray painted with a bond coat primer. To achieve uniform deposition over the test plate surface, 10 ml aliquots of solution containing 1 beryllium and 0.1 ml of metal working fluid were transferred to the test plates and subsequently evaporated. Metal working fluid was added to simulate the slight oiliness common on surfaces in metal working shops where fugitive oil mist accumulates over time. Sixteen test plates for each wipe method (dry, water, and methanol) were processed and sampled using a modification of wiping patterns recommended by OSHA Method 125G. Laboratory and statistical analysis showed that methanol-moistened wipe sampling removed significantly more (about twice as much) beryllium/oil-film surface contamination as water-moistened wipes (p< 0.001), which removed significantly more (about twice as much) residue as dry wipes (p <0.001). Evidence for beryllium sensitization via skin exposure argues in favor of wipe sampling with wetting agents that provide enhanced residue removal efficiency.

  12. Surface complexation modeling of americium sorption onto volcanic tuff.

    Science.gov (United States)

    Ding, M; Kelkar, S; Meijer, A

    2014-10-01

    Results of a surface complexation model (SCM) for americium sorption on volcanic rocks (devitrified and zeolitic tuff) are presented. The model was developed using PHREEQC and based on laboratory data for americium sorption on quartz. Available data for sorption of americium on quartz as a function of pH in dilute groundwater can be modeled with two surface reactions involving an americium sulfate and an americium carbonate complex. It was assumed in applying the model to volcanic rocks from Yucca Mountain, that the surface properties of volcanic rocks can be represented by a quartz surface. Using groundwaters compositionally representative of Yucca Mountain, americium sorption distribution coefficient (Kd, L/Kg) values were calculated as function of pH. These Kd values are close to the experimentally determined Kd values for americium sorption on volcanic rocks, decreasing with increasing pH in the pH range from 7 to 9. The surface complexation constants, derived in this study, allow prediction of sorption of americium in a natural complex system, taking into account the inherent uncertainty associated with geochemical conditions that occur along transport pathways. Published by Elsevier Ltd.

  13. Surfaces of complex intermetallic compounds: insights from density functional calculations.

    Science.gov (United States)

    Hafner, Jürgen; Krajčí, Marian

    2014-11-18

    CONSPECTUS: Complex intermetallic compounds are a class of ordered alloys consisting of quasicrystals and other ordered compounds with large unit cells; many of them are approximant phases to quasicrystals. Quasicrystals are the limiting case where the unit cell becomes infinitely large; approximants are series of periodic structures converging to the quasicrystal. While the unique properties of quasicrystals have inspired many investigations of their surfaces, relatively little attention has been devoted to the surface properties of the approximants. In general, complex intermetallic compounds display rather irregular, often strongly corrugated surfaces, making the determination of their atomic structure a very complex and challenging task. During recent years, scanning tunneling microscopy (STM) has been used to study the surfaces of several complex intermetallic compounds. If atomic resolution can be achieved, STM permits visualization of the local atomistic surface structure. However, the interpretation of the STM images is often ambiguous and sometimes even impossible without a realistic model of the structure of the surface and the distribution of the electronic density above the surface. Here we demonstrate that ab initio density functional theory (DFT) can be used to determine the energetics and the geometric and electronic structures of the stable surfaces of complex intermetallic compounds. Calculations for surfaces with different chemical compositions can be performed in the grand canonical ensemble. Simulated cleavage experiments permit us to determine the formation of the cleavage planes requiring the lowest energy. The investigation of the adsorption of molecular species permits a comparison with temperature-programmed thermal desorption experiments. Calculated surface electronic densities of state can be compared with the results of photoelectron spectroscopy. Simulations of detailed STM images can be directly confronted with the experimental results

  14. Retrieving complex surface impedances from statistical absorption coefficients

    DEFF Research Database (Denmark)

    Mondet, Boris Jean-Francois; Brunskog, Jonas; Jeong, Cheol-Ho

    2017-01-01

    In room acoustic simulations the surface materials are commonly represented with energy parameters, such as the absorption and scattering coefficients, which do not carry phase information. This paper presents a method to transform statistical absorption coefficients into complex surface impedances...... coefficients, prior information about the absorber of interest can be used as constraints, which is shown to help determine the correct impedance from absorption coefficient. Further stability and sensitivity investigations indicate that the method presented constitutes an efficient solution to convert sound...

  15. Protocol for Microplastics Sampling on the Sea Surface and Sample Analysis

    Science.gov (United States)

    Kovač Viršek, Manca; Palatinus, Andreja; Koren, Špela; Peterlin, Monika; Horvat, Petra; Kržan, Andrej

    2016-01-01

    Microplastic pollution in the marine environment is a scientific topic that has received increasing attention over the last decade. The majority of scientific publications address microplastic pollution of the sea surface. The protocol below describes the methodology for sampling, sample preparation, separation and chemical identification of microplastic particles. A manta net fixed on an »A frame« attached to the side of the vessel was used for sampling. Microplastic particles caught in the cod end of the net were separated from samples by visual identification and use of stereomicroscopes. Particles were analyzed for their size using an image analysis program and for their chemical structure using ATR-FTIR and micro FTIR spectroscopy. The described protocol is in line with recommendations for microplastics monitoring published by the Marine Strategy Framework Directive (MSFD) Technical Subgroup on Marine Litter. This written protocol with video guide will support the work of researchers that deal with microplastics monitoring all over the world. PMID:28060297

  16. Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1991-02-01

    Adsorbing organometallic molecules onto the surfaces of inorganic supports such as Al{sub 2}O{sub 3}, MgCl{sub 2}, SiO{sub 2}, etc. can result in dramatic enhancements in catalytic activity. The reasons for this and the structures of the resulting surface organometallic centers are not well understood. We have addressed this problem using thorium, uranium, and early transition metal complexes as model adsorbates. Characterization tools include catalytic and stoichiometric reaction chemistry, reaction kinetics and isotopic labeling, quantitative poisoning studies, model solution chemistry, and a wide array of surface-sensitive physicochemical techniques such as CPMAS, NMR, EPR, and optical spectroscopy as well as titration calorimetry.

  17. Surface complexation modeling or organic acid sorption to goethite

    Energy Technology Data Exchange (ETDEWEB)

    Evanko, C.R.; Dzombak, D.A. [Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Civil and Environmental Engineering

    1999-06-15

    Surface complexation modeling was performed using the Generalized Two-Layer Model for a series of low molecular weight organic acids. Sorption of these organic acids to goethite was investigated in a previous study to assess the influence of particular structural features on sorption. Here, the ability to describe the observed sorption behavior for compounds with similar structural features using surface complexation modeling was investigated. A set of surface reactions and equilibrium constants yielding optimal data fits was obtained for each organic acid over a range of total sorbate concentrations. Surface complexation modeling successfully described sorption of a number of the simple organic acids, but an additional hydrophobic component was needed to describe sorption behavior of some compounds with significant hydrophobic character. These compounds exhibited sorption behavior of some compounds with significant hydrophobic character. These compounds exhibited sorption behavior that was inconsistent with ligand exchange mechanisms since sorption behavior of some compounds with significant hydrophobic character. These compounds exhibited sorption behavior that was inconsistent with ligand exchange mechanisms since sorption did not decrease with increasing total sorbate concentration and/or exceeded surface site saturation. Hydrophobic interactions appeared to be most significant for the compound containing a 5-carbon aliphatic chain. Comparison of optimized equilibrium constants for similar surface species showed that model results were consistent with observed sorption behavior: equilibrium constants were highest for compounds having adjacent carboxylic groups, lower for compounds with adjacent phenolic groups, and lowest for compounds with phenolic groups in the ortho position relative to a carboxylic group. Surface complexation modeling was also performed to fit sorption data for Suwannee River fulvic acid. The data could be described well using reactions and

  18. Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Miao-Rong [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); University of Chinese Academy of Sciences, 100049 Beijing (China); Hou, Fei; Wang, Zu-Gang; Zhang, Shao-Hui [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China); Changchun University of Science and Technology, 130022 Changchun (China); Pan, Ge-Bo, E-mail: gbpan2008@sinano.ac.cn [Suzhou Institute of Nano-Tech and Nano-Bionics, Chinese Academy of Sciences, 215123 Suzhou (China)

    2017-07-15

    Graphical abstract: GaN surface was etched by 0.3 M EDTA-2Na. The proposed complexation dissolution mechanism can be applicable to almost all neutral etchants under the prerequisite of strong light and electric field. - Highlights: • GaN surface was etched by EDTA-2Na. • GaN may be dissolved into EDTA-2Na by forming Ga–EDTA complex. • We propose the complexation dissolution mechanism for the first time. - Abstract: Gallium nitride (GaN) surface was etched by 0.3 M ethylenediamine tetraacetic acid disodium (EDTA-2Na) via photoelectrochemical etching technique. SEM images reveal the etched GaN surface becomes rough and irregular. The pore density is up to 1.9 × 10{sup 9} per square centimeter after simple acid post-treatment. The difference of XPS spectra of Ga 3d, N 1s and O 1s between the non-etched and freshly etched GaN surfaces can be attributed to the formation of Ga–EDTA complex at the etching interface between GaN and EDTA-2Na. The proposed complexation dissolution mechanism can be broadly applicable to almost all neutral etchants under the prerequisite of strong light and electric field. From the point of view of environment, safety and energy, EDTA-2Na has obvious advantages over conventionally corrosive etchants. Moreover, as the further and deeper study of such nearly neutral etchants, GaN etching technology has better application prospect in photoelectric micro-device fabrication.

  19. Sampling from complex networks with high community structures.

    Science.gov (United States)

    Salehi, Mostafa; Rabiee, Hamid R; Rajabi, Arezo

    2012-06-01

    In this paper, we propose a novel link-tracing sampling algorithm, based on the concepts from PageRank vectors, to sample from networks with high community structures. Our method has two phases; (1) Sampling the closest nodes to the initial nodes by approximating personalized PageRank vectors and (2) Jumping to a new community by using PageRank vectors and unknown neighbors. Empirical studies on several synthetic and real-world networks show that the proposed method improves the performance of network sampling compared to the popular link-based sampling methods in terms of accuracy and visited communities.

  20. Nanoparticles in natural systems I: The effective reactive surface area of the natural oxide fraction in field samples.

    NARCIS (Netherlands)

    Hiemstra, T.; Antelo, J.; Rahnemaie, R.; Riemsdijk, van W.H.

    2010-01-01

    Information on the particle size and reactive surface area of natural samples is essential for the application of surface complexation models (SCM) to predict bioavailability, toxicity, and transport of elements in the natural environment. In addition, this information will be of great help to

  1. The Development and Study of Surface Bound Ruthenium Organometallic Complexes

    Science.gov (United States)

    Abbott, Geoffrey Reuben

    The focus of this project has been on the use of mono-diimine ruthenium organometallic complexes, of the general structure [H(Ru)(CO)(L)2(L') 2][PF6] (L=PPh3, DPPENE and L'=Bpy, DcBpy, MBpyC, Phen, AminoPhen) bound to surfaces as luminescent probes. Both biological and inorganic/organic hybrid surfaces have been studied. The complexes were characterized both bound and unbound using standard analytical techniques such as NMR, IR and X-ray crystallography, as well as through several photophysical methods as well. Initially the study focused on how the photophyscial properties of the complexes were affected by incorporation into biological membranes. It was found that by conjugating the probes to a more rigid cholesterol moiety that luminescence was conserved, compared to conjugation with a far more flexible lipid moiety, where luminescence was either lost or reduced. Both the cholesterol and lipid conjugates were able to insert into a lipid membrane, and in the more rigid environment some of the lipid conjugates regained some of their luminescence, but often blue shifted and reduced, depending on the conjugation site. Silica Polyamine Composites (SPCs) were a hybrid material developed in the Rosenberg Lab as useful metal separation materials, that could be easily modified, and had several benefits over current commercially available polymers, or inorganic materials. These SPCs also provided an opportunity for the development of a heterogeneous platform for luminescent complexes as either catalysts or sensors. Upon binding of the luminescent Ru complexes to the surface no loss, or major change in luminescence was seen, however, when bound to the rigid surface a significant increase in excited state lifetime was measured. It is likely that through binding and interacting with the surface that the complexes lost non-radiative decay pathways, resulting in the increase in lifetime, however, these interactions do not seem to affect the energy level of the MLCT band in a

  2. Micro Unmanned Surface Vehicle for Shallow Littoral Data Sampling

    Science.gov (United States)

    Murphy, R. R.; Wilde, G.

    2016-02-01

    This paper describes the creation of an autonomous air boat that can be carried by one person, called a micro unmanned surface vehicle (USV), for sensor sampling in shallow littoral areas such as inlets and creeks. A USV offers advantages over other types of unmanned marine vehicles. Unlike an autonomous underwater vehicle, the Challenge 1.0 air boat can operate in shallow water of less than 15 cm depth and maintain network connectivity for control and data sampling. A USV does not require a tether, like a remotely operated marine vehicle (ROV), which would limit the distance and mobility. However, a USV operating in shallow littoral areas poses several challenges. Navigation is a challenge since rivers and bays may have semi-submerged obstacles and there may be no depth maps; the approach taken in the Challenge 1.0 project is to let the operator specify a safe area of the water by visual inspection and then the USV autonomously creates a path to optimally sample the collision free area. Navigation is also a challenge because of platform dynamics-the USV we describe is a non-holonomic vehicle; this paper explores spiral paths rather than boustrophedon paths. Another challenge is the quality of sensing. Water-based sensing is noisy and thus a reading at a single point may not reflect the overall value. In practice, areas are sampled rather than a single point, but the noise in the point values within the sampled area produce a survey with widely varying numbers and are difficult for humans to interpret. This paper implements an inverse distance weighting interpolation algorithm to produce a visual "heatmap" that reliably portrays the smoothed data.

  3. CFD Modeling of Local Scour under Complex Free Surface Flow

    Science.gov (United States)

    Bihs, Hans; Ahmad, Nadeem; Kamath, Arun; Arntsen, Øivind A.

    2017-04-01

    In the present study the open-source three-dimensional numerical model REEF3D is used to calculate the complex free surface flow over a spillway, the corresponding hydraulic jump downstream of the spillway and the resulting local scour. The numerical results are compared with experimental data. The transcritical flow changes from supercritical to subcritical after the hydraulic structure, which results in the hydraulic jump. The flow of the hydraulic jump is characterised by the its violent nature and the large amount of turbulence production. While the downstream area of a spillway is typically protected by a concrete apron, scour can still occur downstream of this protection. REEF3D has advanced interface capturing capabilities, with which it is possible to simulate the complex free surface dynamics. With the level set method free surface is modeled as the zero level set of a scalar signed distance function. The flow velocities are calculated together with the pressure on a staggered grid, ensuring a tight velocity-pressure coupling. Complex geometries are modeled with a ghost cell immersed boundary method. The convective terms of the momentum equations, the level set function and the equations of the k-ω turbulence model are discretized with the fifth-order finite difference WENO scheme. Parallelization of the numerical scheme is achieved by using the domain decomposition framework together with the MPI library. The topography of the sediment bed is implicitly described by a level set function. Based on bedload and suspended load transport formulations, the sediment continuity defect in the bed cells is converted into the rate of change of the vertical bed elevation. This strategy has two major advantages: the topology is a well defined surface when calculating the incipient motion on the sloping bed and the sand avalanche. In addition, the numerically error prone re-meshing can be avoided, because the complex boundary surface is accounted for by the immersed

  4. Formation of oxygen complexes in controlled atmosphere at surface ...

    Indian Academy of Sciences (India)

    cleaned under vacuum up to 1273 K. Specific functional groups, subsequently formed under dry CO2 or O2 atmosphere on the surface of boron-doped and phosphorus-doped glassy carbon samples, were examined using the temperature-programmed desorption method combined with mass spectrometric analysis.

  5. Mesoscale fabrication of a complex surface for integral impeller blades

    Science.gov (United States)

    Wang, Xibin; Zhou, Tianfeng; Xie, Lijing; Jiao, Li; Liu, Zhibing; Liang, Zhiqiang; Yan, Pei

    2017-03-01

    Integral impeller is the most important component of a mini-engine. However, the machining of a mesoscale impeller with a complex integral surface is difficult because of its compact size and high accuracy requirement. A mesoscale component is usually manufactured by milling. However, a conventional milling tool cannot meet the machining requirements because of its size and stiffness. For the fabrication of a complex integral impeller, a micro-ball-end mill is designed in accordance with the non-instantaneous-pole envelope principle and manufactured by grinding based on the profile model of the helical groove and the mathematical model of the cutting edge curve. Subsequently, fractal theory is applied to characterize the surface quality of the integral impeller. The fractal theory-based characterization shows that the completed mesoscale integral impeller exhibits a favorable performance in terms of mechanical properties and morphological accuracy.

  6. Formation of oxygen complexes in controlled atmosphere at surface ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 29; Issue 5. Formation of oxygen complexes in controlled atmosphere at surface of doped glassy carbon. Aleksandra A Perić-Grujić Tatjana M Vasiljević Olivera M Nešković Miomir V Veljković Zoran V Laušević Mila D Laušević. Ceramics and Glasses Volume 29 Issue ...

  7. LOCALIZATION OF PATHOLOGY ON COMPLEX ARCHITECTURE BUILDING SURFACES

    OpenAIRE

    A. A. Sidiropoulos; K. N. Lakakis; V. K. Mouza

    2017-01-01

    The technology of 3D laser scanning is considered as one of the most common methods for heritage documentation. The point clouds that are being produced provide information of high detail, both geometric and thematic. There are various studies that examine techniques of the best exploitation of this information. In this study, an algorithm of pathology localization, such as cracks and fissures, on complex building surfaces is being tested. The algorithm makes use of the points’ position in th...

  8. Surface Complexation Model for Strontium Sorption to Amorphous Silica and Goethite

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, S; Robers, S; Criscenti, L; O' Day, P

    2007-11-30

    Strontium sorption to amorphous silica and goethite was measured as a function of pH and dissolved strontium and carbonate concentrations at 25 C. Strontium sorption gradually increases from 0 to 100% from pH 6 to 10 for both phases and requires multiple outer-sphere surface complexes to fit the data. All data are modeled using the triple layer model and the site-occupancy standard state; unless stated otherwise all strontium complexes are mononuclear. Strontium sorption to amorphous silica in the presence and absence of dissolved carbonate can be fit with tetradentate Sr{sup 2+} and SrOH{sup +} complexes on the {beta}-plane and a monodentate Sr{sup 2+} complex on the diffuse plane to account for strontium sorption at low ionic strength. Strontium sorption to goethite in the absence of dissolved carbonate can be fit with monodentate and tetradentate SrOH{sup +} complexes and a tetradentate binuclear Sr{sup 2+} species on the {beta}-plane. The binuclear complex is needed to account for enhanced sorption at high strontium surface loadings. In the presence of dissolved carbonate additional monodentate Sr{sup 2+} and SrOH{sup +} carbonate surface complexes on the {beta}-plane are needed to fit strontium sorption to goethite. Modeling strontium sorption as outer-sphere complexes is consistent with quantitative analysis of extended X-ray absorption fine structure (EXAFS) on selected sorption samples that show a single first shell of oxygen atoms around strontium indicating hydrated surface complexes at the amorphous silica and goethite surfaces. Strontium surface complexation equilibrium constants determined in this study combined with other alkaline earth surface complexation constants are used to recalibrate a predictive model based on Born solvation and crystal-chemistry theory. The model is accurate to about 0.7 log K units. More studies are needed to determine the dependence of alkaline earth sorption on ionic strength and dissolved carbonate and sulfate

  9. Surface complexation model for strontium sorption to amorphous silica and goethite

    Directory of Open Access Journals (Sweden)

    Criscenti Louise J

    2008-01-01

    Full Text Available Abstract Strontium sorption to amorphous silica and goethite was measured as a function of pH and dissolved strontium and carbonate concentrations at 25°C. Strontium sorption gradually increases from 0 to 100% from pH 6 to 10 for both phases and requires multiple outer-sphere surface complexes to fit the data. All data are modeled using the triple layer model and the site-occupancy standard state; unless stated otherwise all strontium complexes are mononuclear. Strontium sorption to amorphous silica in the presence and absence of dissolved carbonate can be fit with tetradentate Sr2+ and SrOH+ complexes on the β-plane and a monodentate Sr2+complex on the diffuse plane to account for strontium sorption at low ionic strength. Strontium sorption to goethite in the absence of dissolved carbonate can be fit with monodentate and tetradentate SrOH+ complexes and a tetradentate binuclear Sr2+ species on the β-plane. The binuclear complex is needed to account for enhanced sorption at hgh strontium surface loadings. In the presence of dissolved carbonate additional monodentate Sr2+ and SrOH+ carbonate surface complexes on the β-plane are needed to fit strontium sorption to goethite. Modeling strontium sorption as outer-sphere complexes is consistent with quantitative analysis of extended X-ray absorption fine structure (EXAFS on selected sorption samples that show a single first shell of oxygen atoms around strontium indicating hydrated surface complexes at the amorphous silica and goethite surfaces. Strontium surface complexation equilibrium constants determined in this study combined with other alkaline earth surface complexation constants are used to recalibrate a predictive model based on Born solvation and crystal-chemistry theory. The model is accurate to about 0.7 log K units. More studies are needed to determine the dependence of alkaline earth sorption on ionic strength and dissolved carbonate and sulfate concentrations for the development of

  10. Sampling scheme for pyrethroids on multiple surfaces on commercial aircrafts

    Science.gov (United States)

    MOHAN, KRISHNAN R.; WEISEL, CLIFFORD P.

    2015-01-01

    A wipe sampler for the collection of permethrin from soft and hard surfaces has been developed for use in aircraft. “Disinsection” or application of pesticides, predominantly pyrethrods, inside commercial aircraft is routinely required by some countries and is done on an as-needed basis by airlines resulting in potential pesticide dermal and inhalation exposures to the crew and passengers. A wipe method using filter paper and water was evaluated for both soft and hard aircraft surfaces. Permethrin was analyzed by GC/MS after its ultrasonication extraction from the sampling medium into hexane and volume reduction. Recoveries, based on spraying known levels of permethrin, were 80–100% from table trays, seat handles and rugs; and 40–50% from seat cushions. The wipe sampler is easy to use, requires minimum training, is compatible with the regulations on what can be brought through security for use on commercial aircraft, and readily adaptable for use in residential and other settings. PMID:19756041

  11. Self-Organization during Friction in Complex Surface Engineered Tribosystems

    Directory of Open Access Journals (Sweden)

    Ben D. Beake

    2010-02-01

    Full Text Available Self-organization during friction in complex surface engineered tribosystems is investigated. The probability of self-organization in these complex tribosystems is studied on the basis of the theoretical concepts of irreversible thermodynamics. It is shown that a higher number of interrelated processes within the system result in an increased probability of self-organization. The results of this thermodynamic model are confirmed by the investigation of the wear performance of a novel Ti0.2Al0.55Cr0.2Si0.03Y0.02N/Ti0.25Al0.65Cr0.1N (PVD coating with complex nano-multilayered structure under extreme tribological conditions of dry high-speed end milling of hardened H13 tool steel.

  12. Exploring complex networks via topological embedding on surfaces.

    Science.gov (United States)

    Aste, Tomaso; Gramatica, Ruggero; Di Matteo, T

    2012-09-01

    We demonstrate that graphs embedded on surfaces are a powerful and practical tool to generate, to characterize, and to simulate networks with a broad range of properties. Any network can be embedded on a surface with sufficiently high genus and therefore the study of topologically embedded graphs is non-restrictive. We show that the local properties of the network are affected by the surface genus which determines the average degree, which influences the degree distribution, and which controls the clustering coefficient. The global properties of the graph are also strongly affected by the surface genus which is constraining the degree of interwovenness, changing the scaling properties of the network from large-world kind (small genus) to small- and ultrasmall-world kind (large genus). Two elementary moves allow the exploration of all networks embeddable on a given surface and naturally introduce a tool to develop a statistical mechanics description for these networks. Within such a framework, we study the properties of topologically embedded graphs which dynamically tend to lower their energy towards a ground state with a given reference degree distribution. We show that the cooling dynamics between high and low "temperatures" is strongly affected by the surface genus with the manifestation of a glass-like transition occurring when the distance from the reference distribution is low. We prove, with examples, that topologically embedded graphs can be built in a way to contain arbitrary complex networks as subgraphs. This method opens a new avenue to build geometrically embedded networks on hyperbolic manifolds.

  13. Quantitative imaging of complex samples by spiral phase contrast microscopy

    National Research Council Canada - National Science Library

    Stefan Bernet; Alexander Jesacher; Severin Fürhapter; Christian Maurer; Monika Ritsch-Marte

    2006-01-01

    Recently a spatial spiral phase filter in a Fourier plane of a microscopic imaging setup has been demonstrated to produce edge enhancement and relief-like shadow formation of amplitude and phase samples...

  14. A 2-D model for friction of complex anisotropic surfaces

    Science.gov (United States)

    Costagliola, Gianluca; Bosia, Federico; Pugno, Nicola M.

    2018-03-01

    The friction force observed at macroscale is the result of interactions at various lower length scales that are difficult to model in a combined manner. For this reason, simplified approaches are required, depending on the specific aspect to be investigated. In particular, the dimensionality of the system is often reduced, especially in models designed to provide a qualitative description of frictional properties of elastic materials, e.g. the spring-block model. In this paper, we implement for the first time a two dimensional extension of the spring-block model, applying it to structured surfaces and investigating by means of numerical simulations the frictional behaviour of a surface in the presence of features like cavities, pillars or complex anisotropic structures. We show how friction can be effectively tuned by appropriate design of such surface features.

  15. Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1991-01-01

    Adsorbing organometallic molecules onto the surfaces of inorganic supports such as Al{sub 2}O{sub 3}, MgCl{sub 2}, SiO{sub 2}, etc. can result in dramatic enhancements in catalytic activity. The reasons for this and the structures of the resulting surface organometallic centers are not well understood. We have addressed this problem using actinide and early transition metal complexes as model adsorbates. Characterization tools include catalytic and stoichiometric reaction chemistry, reaction kinetics and isotopic labeling, quantitative poisoning studies, model solution chemistry, and a wide array of surface-sensitive spectroscopies such as CPMAS NMR, EPR, and UV-VIS as well as titration calorimetry. These chemical and physical experiments are closely coupled to model solution chemistry to provide maximum information yield. 4 refs., 2 figs.

  16. Efficient sampling of complex network with modified random walk strategies

    Science.gov (United States)

    Xie, Yunya; Chang, Shuhua; Zhang, Zhipeng; Zhang, Mi; Yang, Lei

    2018-02-01

    We present two novel random walk strategies, choosing seed node (CSN) random walk and no-retracing (NR) random walk. Different from the classical random walk sampling, the CSN and NR strategies focus on the influences of the seed node choice and path overlap, respectively. Three random walk samplings are applied in the Erdös-Rényi (ER), Barabási-Albert (BA), Watts-Strogatz (WS), and the weighted USAir networks, respectively. Then, the major properties of sampled subnets, such as sampling efficiency, degree distributions, average degree and average clustering coefficient, are studied. The similar conclusions can be reached with these three random walk strategies. Firstly, the networks with small scales and simple structures are conducive to the sampling. Secondly, the average degree and the average clustering coefficient of the sampled subnet tend to the corresponding values of original networks with limited steps. And thirdly, all the degree distributions of the subnets are slightly biased to the high degree side. However, the NR strategy performs better for the average clustering coefficient of the subnet. In the real weighted USAir networks, some obvious characters like the larger clustering coefficient and the fluctuation of degree distribution are reproduced well by these random walk strategies.

  17. [Comparison of the designing effects (DE) among different designs related to complex sampling methods].

    Science.gov (United States)

    Wang, Jian-Sheng; Feng, Guo-Shuang; Yu, Shi-Cheng; Ma, Lin-Mao; Zhou, Mai-Geng; Liu, Shi-Yao

    2012-10-01

    To compare the designing effects (DE) among different complex sampling designing programs. Data from the '2002 Chinese Nutrition and Health Survey' was used as an example to generate the sampling population, and statistical simulation method was used to estimate the values of DEs from six complex sampling designing programs. It was found that the values of DEs varied among the six complex sampling designing programs. The values of the DEs were associated with the sample sizes in a positive way, with more sample stages and less stratified categories. Reduction of the numbers of sample stages and detailing stratified categories could decrease the DE values so as to improve the DE.

  18. ICDF Complex Waste Profile and Verification Sample Guidance

    Energy Technology Data Exchange (ETDEWEB)

    W. M. Heileson

    2006-10-01

    This guidance document will assist waste generators who characterize waste streams destined for disposal at the Idaho Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) Disposal Facility (ICDF) Complex. The purpose of this document is to develop a conservative but appropriate way to (1) characterize waste for entry into the ICDF; (2) ensure compliance with the waste acceptance criteria; and (3) facilitate disposal at the ICDF landfill or evaporation pond. In addition, this document will establish the waste verification process used by ICDF personnel to ensure that untreated waste meets applicable ICDF acceptance limits

  19. Photoelectrochemical etching of gallium nitride surface by complexation dissolution mechanism

    Science.gov (United States)

    Zhang, Miao-Rong; Hou, Fei; Wang, Zu-Gang; Zhang, Shao-Hui; Pan, Ge-Bo

    2017-07-01

    Gallium nitride (GaN) surface was etched by 0.3 M ethylenediamine tetraacetic acid disodium (EDTA-2Na) via photoelectrochemical etching technique. SEM images reveal the etched GaN surface becomes rough and irregular. The pore density is up to 1.9 × 109 per square centimeter after simple acid post-treatment. The difference of XPS spectra of Ga 3d, N 1s and O 1s between the non-etched and freshly etched GaN surfaces can be attributed to the formation of Ga-EDTA complex at the etching interface between GaN and EDTA-2Na. The proposed complexation dissolution mechanism can be broadly applicable to almost all neutral etchants under the prerequisite of strong light and electric field. From the point of view of environment, safety and energy, EDTA-2Na has obvious advantages over conventionally corrosive etchants. Moreover, as the further and deeper study of such nearly neutral etchants, GaN etching technology has better application prospect in photoelectric micro-device fabrication.

  20. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.

    Science.gov (United States)

    Heaps, Charles W; Mazziotti, David A

    2016-04-28

    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  1. Kaczmarz Iterative Projection and Nonuniform Sampling with Complexity Estimates

    Directory of Open Access Journals (Sweden)

    Tim Wallace

    2014-01-01

    Full Text Available Kaczmarz’s alternating projection method has been widely used for solving mostly over-determined linear system of equations Ax=b in various fields of engineering, medical imaging, and computational science. Because of its simple iterative nature with light computation, this method was successfully applied in computerized tomography. Since tomography generates a matrix A with highly coherent rows, randomized Kaczmarz algorithm is expected to provide faster convergence as it picks a row for each iteration at random, based on a certain probability distribution. Since Kaczmarz’s method is a subspace projection method, the convergence rate for simple Kaczmarz algorithm was developed in terms of subspace angles. This paper provides analyses of simple and randomized Kaczmarz algorithms and explains the link between them. New versions of randomization are proposed that may speed up convergence in the presence of nonuniform sampling, which is common in tomography applications. It is anticipated that proper understanding of sampling and coherence with respect to convergence and noise can improve future systems to reduce the cumulative radiation exposures to the patient. Quantitative simulations of convergence rates and relative algorithm benchmarks have been produced to illustrate the effects of measurement coherency and algorithm performance, respectively, under various conditions in a real-time kernel.

  2. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  3. Monitoring interconversion between stereochemical states in single chirality-transfer complexes on a platinum surface

    Science.gov (United States)

    Goubert, Guillaume; Dong, Yi; Groves, Michael N.; Lemay, J.-C.; Hammer, Bjørk; McBreen, Peter H.

    2017-06-01

    Elementary steps in enantioselective heterogeneous catalysis take place on the catalyst surface and the targeted synthesis of a desired enantiomer requires the implantation of chiral information at the surface, which can be achieved—for example—by adsorbing chiral molecules. Studies of the structures of complexes formed between adsorbed prochiral reagents and chiral molecules yield information on the forces exerting stereocontrol, but further insight could be gained by studying the dynamics of their interactions. Here, using time-lapsed scanning tunnelling microscopy and density functional theory, we observe coupling between multiple stereochemical states within individual non-covalently bonded chirality-transfer complexes on a metal surface. We identify two modes of transformation between stereochemical states and find that the prochiral reagent can sample several complexation geometries during the lifetime of a complex, switching between states of opposing prochirality in the process. These results provide insight on the contribution of individual stereochemical states to the overall enantioselectivity of reactions occurring on catalyst surfaces.

  4. Concept Study For A Near-term Mars Surface Sample Return Mission

    Science.gov (United States)

    Smith, M. F.; Thatcher, J.; Sallaberger, C.; Reedman, T.; Pillinger, C. T.; Sims, M. R.

    The return of samples from the surface of Mars is a challenging problem. Present mission planning is for complex missions to return large, focused samples sometime in the next decade. There is, however, much scientific merit in returning a small sample of Martian regolith before the end of this decade at a fraction of the cost of the more ambitious missions. This paper sets out the key elements of this concept that builds on the work of the Beagle 2 project and space robotics work in Canada. The paper will expand the science case for returning a regolith sample that is only in the range of 50-250g but would nevertheless include plenty of interesting mate- rial as the regolith comprises soil grains from a wide variety of locations i.e. nearby rocks, sedimentary formations and materials moved by fluids, winds and impacts. It is possible that a fine core sample could also be extracted and returned. The mission concept is to send a lander sized at around 130kg on the 2007 or 2009 opportunity, immediately collect the sample from the surface, launch it to Mars orbit, collect it by the lander parent craft and make an immediate Earth return. Return to Earth orbit is envisaged rather than direct Earth re-entry. The lander concept is essen- tially a twice-size Beagle 2 carrying the sample collection and return capsule loading equipment plus the ascent vehicle. The return capsule is envisaged as no more than 1kg. An overall description of the mission along with methods for sample acquisition, or- bital rendezvous and capsule return will be outlined and the overall systems budgets presented. To demonstrate the near term feasibility of the mission, the use of existing Canadian and European technologies will be highlighted.

  5. Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

  6. Estimation of surface heat flux and surface temperature during inverse heat conduction under varying spray parameters and sample initial temperature.

    Science.gov (United States)

    Aamir, Muhammad; Liao, Qiang; Zhu, Xun; Aqeel-ur-Rehman; Wang, Hong; Zubair, Muhammad

    2014-01-01

    An experimental study was carried out to investigate the effects of inlet pressure, sample thickness, initial sample temperature, and temperature sensor location on the surface heat flux, surface temperature, and surface ultrafast cooling rate using stainless steel samples of diameter 27 mm and thickness (mm) 8.5, 13, 17.5, and 22, respectively. Inlet pressure was varied from 0.2 MPa to 1.8 MPa, while sample initial temperature varied from 600°C to 900°C. Beck's sequential function specification method was utilized to estimate surface heat flux and surface temperature. Inlet pressure has a positive effect on surface heat flux (SHF) within a critical value of pressure. Thickness of the sample affects the maximum achieved SHF negatively. Surface heat flux as high as 0.4024 MW/m(2) was estimated for a thickness of 8.5 mm. Insulation effects of vapor film become apparent in the sample initial temperature range of 900°C causing reduction in surface heat flux and cooling rate of the sample. A sensor location near to quenched surface is found to be a better choice to visualize the effects of spray parameters on surface heat flux and surface temperature. Cooling rate showed a profound increase for an inlet pressure of 0.8 MPa.

  7. Estimation of Surface Heat Flux and Surface Temperature during Inverse Heat Conduction under Varying Spray Parameters and Sample Initial Temperature

    Directory of Open Access Journals (Sweden)

    Muhammad Aamir

    2014-01-01

    Full Text Available An experimental study was carried out to investigate the effects of inlet pressure, sample thickness, initial sample temperature, and temperature sensor location on the surface heat flux, surface temperature, and surface ultrafast cooling rate using stainless steel samples of diameter 27 mm and thickness (mm 8.5, 13, 17.5, and 22, respectively. Inlet pressure was varied from 0.2 MPa to 1.8 MPa, while sample initial temperature varied from 600°C to 900°C. Beck’s sequential function specification method was utilized to estimate surface heat flux and surface temperature. Inlet pressure has a positive effect on surface heat flux (SHF within a critical value of pressure. Thickness of the sample affects the maximum achieved SHF negatively. Surface heat flux as high as 0.4024 MW/m2 was estimated for a thickness of 8.5 mm. Insulation effects of vapor film become apparent in the sample initial temperature range of 900°C causing reduction in surface heat flux and cooling rate of the sample. A sensor location near to quenched surface is found to be a better choice to visualize the effects of spray parameters on surface heat flux and surface temperature. Cooling rate showed a profound increase for an inlet pressure of 0.8 MPa.

  8. Estimation of Surface Heat Flux and Surface Temperature during Inverse Heat Conduction under Varying Spray Parameters and Sample Initial Temperature

    Science.gov (United States)

    Aamir, Muhammad; Liao, Qiang; Zhu, Xun; Aqeel-ur-Rehman; Wang, Hong

    2014-01-01

    An experimental study was carried out to investigate the effects of inlet pressure, sample thickness, initial sample temperature, and temperature sensor location on the surface heat flux, surface temperature, and surface ultrafast cooling rate using stainless steel samples of diameter 27 mm and thickness (mm) 8.5, 13, 17.5, and 22, respectively. Inlet pressure was varied from 0.2 MPa to 1.8 MPa, while sample initial temperature varied from 600°C to 900°C. Beck's sequential function specification method was utilized to estimate surface heat flux and surface temperature. Inlet pressure has a positive effect on surface heat flux (SHF) within a critical value of pressure. Thickness of the sample affects the maximum achieved SHF negatively. Surface heat flux as high as 0.4024 MW/m2 was estimated for a thickness of 8.5 mm. Insulation effects of vapor film become apparent in the sample initial temperature range of 900°C causing reduction in surface heat flux and cooling rate of the sample. A sensor location near to quenched surface is found to be a better choice to visualize the effects of spray parameters on surface heat flux and surface temperature. Cooling rate showed a profound increase for an inlet pressure of 0.8 MPa. PMID:24977219

  9. Sample-to-answer acoustic detection of DNA in complex samples.

    Science.gov (United States)

    Papadakis, George; Palladino, Pasquale; Chronaki, Dimitra; Tsortos, Achilleas; Gizeli, Electra

    2017-07-13

    The present study demonstrates the sensitive and label-free acoustic detection of dsDNA amplicons produced from whole Salmonella Thyphimurium cells without employing any DNA extraction and/or purification step, in the presence of the lysed bacterial cells and in a hybridization-free assay. A sample-to-answer assay is also shown during DNA detection directly in milk.

  10. [Sample pretreatment for the measurement of phthalate esters in complex matrices].

    Science.gov (United States)

    Liang, Jing; Zhuang, Wan'e; Lin, Fang; Yao, Wensong

    2014-11-01

    Sample pretreatment methods for the measurement of phthalate esters (PAEs) by gas chromatography-mass spectrometry (GC-MS) in various complex matrices, including sediment, soil, suspended particle matter, urban surface dust, Sinonovacula Constricta, cosmet- ic, leather, plastic and coastal/estuarine seawater, were proposed. The pretreatment which was appropriate for GC-MS detection was focused on the investigation and optimization of oper- ating parameters for the extraction and purification, such as the extraction solvent, the eluant and the adsorbent of solid phase extraction. The results of the study of pretreatment for various complex matrices showed that methylene chloride was the best solvent for the ultrasonic extraction when solid-liquid extraction was used; silica gel was the economical and practical adsorbent for solid-phase extraction for purification; C18 was the most commonly adsorbent for preconcentration of PAE in coastal/estuarine seawater sample; the mixed solution of n-hexane and ethyl acetate with a certain proportion was the suitable SPE eluent. Under the optimized conditions, the spiked recoveries were above 58% and the relative standard deviations (RSDs) were less than 10.5% (n = 6). The detection limits (DL, 3σ) were in the range of 0.3 μg/kg (dibutyl phthalate)--5.2 μg/kg ( diisononyl phthalate) for sediment, and 6 ng/L (dipropyl phthalate)--67 ng/L (diisodecyl phthalate) for costal/estuarine seawater. The pretreatment meth- od for various complex matrices is prominent for the measurement of the 16 PAEs with GC-MS.

  11. Reliability of surface EMG measurements from the suprahyoid muscle complex

    DEFF Research Database (Denmark)

    Kothari, Mohit; Stubbs, Peter William; Pedersen, Asger Roer

    2017-01-01

    of using the suprahyoid muscle complex (SMC) using surface electromyography (sEMG) to assess changes to neural pathways by determining the reliability of measurements in healthy participants over days. Methods: Seventeen healthy participants were recruited. Measurements were performed twice with one week...... between sessions. Single pulse (at 120% and 140% of the resting motor threshold (rMT)) and paired pulse (2 ms and 15 ms paired pulse) transcranial magnetic stimulation (TMS) were used to elicit MEPs in the SMC which were recorded using sEMG. Results: ≈50% of participants (range: 42%-58%; depending...... on stimulus type/intensity) had significantly different MEP values between day 1 and day 2 for single pulse and paired pulse TMS. A large stimulus artefact resulted in MEP responses that could not be assessed in four participants. Conclusions: The assessment of the SMC using sEMG following TMS was poorly...

  12. ATR-FTIR spectroscopic characterization of coexisting carbonate surface complexes on hematite

    Science.gov (United States)

    Bargar, J.R.; Kubicki, J.D.; Reitmeyer, R.; Davis, J.A.

    2005-01-01

    The speciation of carbonate adsorbed to hematite in air-equilibrated aqueous solutions has been studied using ATR-FTIR spectroscopy. Samples were measured over a range of pH conditions, at 0.1 M NaCl and at low ionic strength, and in H2O and D2O solutions to permit a multispecies analysis of the data. Second-derivative analyses and fits to the spectra indicate the presence of two major and two minor surface-bound carbonate species. The two major complexes coexist at near-neutral pH and low ionic strength. One of these two complexes is relatively sensitive to ionic strength, being displaced at 0.1 M NaCl, whereas the other is not. Comparison of experimental to DFT/MO-calculated frequencies suggest these two major species to be (a) a monodentate binuclear inner-sphere carbonate surface complex, and (b) a fully or partially solvated carbonate (CO32-) species that is symmetry broken and appears to reside in the structured vicinal water layers at the hematite-water interface, retained by hydrogen bonding and/or other forces. Minor carbonate complexes include diffuse layer CO32- and an unidentified inner-sphere species. Both of the dominant species observed here are likely to be significant controls of the surface charge and sorptive properties of Fe-oxides. Copyright ?? 2005 Elsevier Ltd.

  13. Characterization of stainless steel surface processed using electrolytic oxidation and titanium complex ion solution

    Science.gov (United States)

    Kang, Yubin; Choi, Jaeyoung; Park, Jinju; Kim, Woo-Byoung; Lee, Kun-Jae

    2017-09-01

    This study attempts to improve the physical and chemical adhesion between metals and ceramics by using electrolytic oxidation and a titanium organic/inorganic complex ion solution on the SS-304 plate. Surface analysis confirmed the existence of the Tisbnd Osbnd Mx bonds formed by the bonding between the metal ions and the Ti oxide at the surface of the pre-processed SS plate, and improved chemical adhesion during ceramic coating was expected by confirming the presence of the carboxylic group. The adhesion was evaluated by using the ceramic coating solution in order to assess the improved adhesion of the SS plate under conditions. The results showed that both the adhesion and durability were largely improved in the sample processed with all the pre-processing steps, thus confirming that the physical and chemical adhesion between metals and ceramics can be improved by enhancing the physical roughness via electrolytic oxidation and pre-processing using a Ti complex ion solution.

  14. Surface Sampling and Detection Investigations at the CDC

    Science.gov (United States)

    Rose, L. J.; Coulliette, A. D.

    2015-03-01

    The Environmental and Applied Microbiology Team is tasked with investigating disease outbreaks in healthcare settings. We will summarize and discuss applied research endeavors to understand and optimize sampling and detection of microorganisms.

  15. 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 southeastern Nigeria in terms of physico-chemical and bacterialogical constituents. Field measurements of ... suggest possible solutions to the problems of water supply. THE STUDY ...

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

    African Journals Online (AJOL)

    The objectives of the study are to assess, ascertain and evaluate the level, degree and type of pollution that characterize the surface water resources of Enugu area of southeastern Nigeria in terms of physico-chemical and bacterialogical constituents. Field measurements of physical parameters were preceded by chemical ...

  17. Lanthanide complexes as luminogenic probes to measure sulfide levels in industrial samples.

    Science.gov (United States)

    Thorson, Megan K; Ung, Phuc; Leaver, Franklin M; Corbin, Teresa S; Tuck, Kellie L; Graham, Bim; Barrios, Amy M

    2015-10-08

    A series of lanthanide-based, azide-appended complexes were investigated as hydrogen sulfide-sensitive probes. Europium complex 1 and Tb complex 3 both displayed a sulfide-dependent increase in luminescence, while Tb complex 2 displayed a decrease in luminescence upon exposure to NaHS. The utility of the complexes for monitoring sulfide levels in industrial oil and water samples was investigated. Complex 3 provided a sensitive measure of sulfide levels in petrochemical water samples (detection limit ∼ 250 nM), while complex 1 was capable of monitoring μM levels of sulfide in partially refined crude oil. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Asteroid surface impact sampling: dependence of the cavity morphology and collected mass on projectile shape.

    Science.gov (United States)

    Cheng, Bin; Yu, Yang; Baoyin, Hexi

    2017-08-30

    In-situ exploration and remote thermal infrared observation revealed that a large fraction of Solar System small bodies should be covered with granular regolith. The complex and varied geology of the regolith layer may preserve the historical records of the surface modification and topographic evolution experienced by asteroids, especially cratering processes, in which the projectile shape plays a crucial role. Regarding the impact sampling scheme, the projectile-shape dependence of both the cavity morphology and the collected mass remains to be explored. This paper studies the process of the low-speed impact sampling on granular regolith using projectiles of different shapes. The results demonstrate that the projectile shape significantly influences the excavation stage, forming cavities with different morphologies, i.e., cone-shaped, bowl-shaped and U-shaped. We further indicate that the different velocity distributions of the ejecta curtains due to the various projectile shapes result in various amounts of collected mass in sampler canister, regarding which the 60° conical projectile exhibits preferable performance for impact sampling scheme. The results presented in this article are expected to reveal the dependence of the excavation process on projectile shape under micro gravity and provide further information on the optimal designs of impact sampling devices for future sample-return space missions.

  19. Surface complexation modeling of Cu(II adsorption on mixtures of hydrous ferric oxide and kaolinite

    Directory of Open Access Journals (Sweden)

    Schaller Melinda S

    2008-09-01

    Full Text Available Abstract Background The application of surface complexation models (SCMs to natural sediments and soils is hindered by a lack of consistent models and data for large suites of metals and minerals of interest. Furthermore, the surface complexation approach has mostly been developed and tested for single solid systems. Few studies have extended the SCM approach to systems containing multiple solids. Results Cu adsorption was measured on pure hydrous ferric oxide (HFO, pure kaolinite (from two sources and in systems containing mixtures of HFO and kaolinite over a wide range of pH, ionic strength, sorbate/sorbent ratios and, for the mixed solid systems, using a range of kaolinite/HFO ratios. Cu adsorption data measured for the HFO and kaolinite systems was used to derive diffuse layer surface complexation models (DLMs describing Cu adsorption. Cu adsorption on HFO is reasonably well described using a 1-site or 2-site DLM. Adsorption of Cu on kaolinite could be described using a simple 1-site DLM with formation of a monodentate Cu complex on a variable charge surface site. However, for consistency with models derived for weaker sorbing cations, a 2-site DLM with a variable charge and a permanent charge site was also developed. Conclusion Component additivity predictions of speciation in mixed mineral systems based on DLM parameters derived for the pure mineral systems were in good agreement with measured data. Discrepancies between the model predictions and measured data were similar to those observed for the calibrated pure mineral systems. The results suggest that quantifying specific interactions between HFO and kaolinite in speciation models may not be necessary. However, before the component additivity approach can be applied to natural sediments and soils, the effects of aging must be further studied and methods must be developed to estimate reactive surface areas of solid constituents in natural samples.

  20. A Geostatistical Approach to Indoor Surface Sampling Strategies

    DEFF Research Database (Denmark)

    Schneider, Thomas; Petersen, Ole Holm; Nielsen, Allan Aasbjerg

    1990-01-01

    contamination, sampled from small areas on a table, have been used to illustrate the method. First, the spatial correlation is modelled and the parameters estimated from the data. Next, it is shown how the contamination at positions not measured can be estimated with kriging, a minimum mean square error method...

  1. Complexing agents in waste waters of Finnish electrolytic and chemical surface treatment plants.

    Science.gov (United States)

    Pirkanniemi, Kari; Vuorio, Anna-Maria; Vilhunen, Sari; Metsärinne, Sirpa; Sillanpää, Mika

    2008-05-01

    Complexing agents are one of the major environmental concerns in electrolytic and chemical surface treatment (ECST) industry; e.g. the EU reference document on the best available technology (BREF) pays special attention to the usage of EDTA. However, no comprehensive studies are available on usage of EDTA or other complexing agents or their load to the receiving waters from ECST industry. In this study, the concentrations of complexing agents were analyzed to get an overview of their usage and load and also to recognize their relevance in the environmental permitting and compliance monitoring of such facilities. Complexing agent concentrations of treated waste water samples of 23 ECST plants with vat volume exceeding 30 m3 was studied. HPLC and GC-MS were used to analyze and identify complexing agent concentrations, ICP-AES to analyze metals, and TOC to analyse the organic load. The number of the plants in this study equals around 50% of such installations in Finland subject to environmental permit as the IPPC directive provides. EDTA, DTPA, and NTA were found in 11 samples out of 23 mainly in rather small concentrations. Their annual load to the receiving waters may be estimated to be 0.3 tons and the total load from Finnish ECST industry can be extrapolated to be up to 1 ton. Compared to the estimated use of 5-10 tons in the industry this finding is rather low, even though in Finland cast-off treatment baths are typically delivered to the hazardous waste treatment plants. Since the load of complexing agents is rather low, the chemical waste water treatment seems to be either capable of reducing complexing agent concentrations to some extent or their usage is lower than expected. On the other hand, it is possible that not all complexing agents were identified from the samples. The metal concentrations and TOC were well hand in hand with concentrations found in the Finnish environmental database, which proves that the samples were of average quality of the waste

  2. Complexity in Surfaces of Densest Packings for Families of Polyhedra

    Directory of Open Access Journals (Sweden)

    Elizabeth R. Chen

    2014-02-01

    Full Text Available Packings of hard polyhedra have been studied for centuries due to their mathematical aesthetic and more recently for their applications in fields such as nanoscience, granular and colloidal matter, and biology. In all these fields, particle shape is important for structure and properties, especially upon crowding. Here, we explore packing as a function of shape. By combining simulations and analytic calculations, we study three two-parameter families of hard polyhedra and report an extensive and systematic analysis of the densest known packings of more than 55 000 convex shapes. The three families have the symmetries of triangle groups (icosahedral, octahedral, tetrahedral and interpolate between various symmetric solids (Platonic, Archimedean, Catalan. We find optimal (maximum packing-density surfaces that reveal unexpected richness and complexity, containing as many as 132 different structures within a single family. Our results demonstrate the importance of thinking about shape not as a static property of an object, in the context of packings, but rather as but one point in a higher-dimensional shape space whose neighbors in that space may have identical or markedly different packings. Finally, we present and interpret our packing results in a consistent and generally applicable way by proposing a method to distinguish regions of packings and classify types of transitions between them.

  3. Impact of complex surfaces on biomicrorheological measurements using optical tweezers.

    Science.gov (United States)

    Zhang, Shu; Gibson, Lachlan J; Stilgoe, Alexander B; Nieminen, Timo A; Rubinsztein-Dunlop, Halina

    2018-01-16

    The characterisation of physical properties in biologically relevant processes and the development of novel microfluidic devices for this purpose are experiencing a great resurgence at present. In many of measurements of this type where a probe in a fluid is used, the strong influence of the boundaries of the volume used is a serious problem. In these geometries the proximity of a probe to a wall can severely influence the measurement. However, although much knowledge has been gained about flat walls, to date, the effect of non-planar surfaces at microscopic scale on rotational motion of micro-objects has not been studied. Here we present for the first time both experimental measurements and numerical computations which aim to study the drag torque on optically trapped rotating particles moving near 3D-printed conical and cylindrical walls on-chip. These results are essential for quantifying how curved walls can effect the torque on particles, and thus enable accurate hydrodynamic simulations at the micron-scale. This opens the potential for new sensing approaches under more complex conditions, allowing both dynamic and microrheological studies of biological systems and lab-on-chip devices.

  4. LOCALIZATION OF PATHOLOGY ON COMPLEX ARCHITECTURE BUILDING SURFACES

    Directory of Open Access Journals (Sweden)

    A. A. Sidiropoulos

    2017-02-01

    Full Text Available The technology of 3D laser scanning is considered as one of the most common methods for heritage documentation. The point clouds that are being produced provide information of high detail, both geometric and thematic. There are various studies that examine techniques of the best exploitation of this information. In this study, an algorithm of pathology localization, such as cracks and fissures, on complex building surfaces is being tested. The algorithm makes use of the points’ position in the point cloud and tries to distinguish them in two groups-patterns; pathology and non-pathology. The extraction of the geometric information that is being used for recognizing the pattern of the points is being accomplished via Principal Component Analysis (PCA in user-specified neighborhoods in the whole point cloud. The implementation of PCA leads to the definition of the normal vector at each point of the cloud. Two tests that operate separately examine both local and global geometric criteria among the points and conclude which of them should be categorized as pathology. The proposed algorithm was tested on parts of the Gazi Evrenos Baths masonry, which are located at the city of Giannitsa at Northern Greece.

  5. Bounds on the sample complexity for private learning and private data release

    Energy Technology Data Exchange (ETDEWEB)

    Kasiviswanathan, Shiva [Los Alamos National Laboratory; Beime, Amos [BEN-GURION UNIV.; Nissim, Kobbi [BEN-GURION UNIV.

    2009-01-01

    Learning is a task that generalizes many of the analyses that are applied to collections of data, and in particular, collections of sensitive individual information. Hence, it is natural to ask what can be learned while preserving individual privacy. [Kasiviswanathan, Lee, Nissim, Raskhodnikova, and Smith; FOCS 2008] initiated such a discussion. They formalized the notion of private learning, as a combination of PAC learning and differential privacy, and investigated what concept classes can be learned privately. Somewhat surprisingly, they showed that, ignoring time complexity, every PAC learning task could be performed privately with polynomially many samples, and in many natural cases this could even be done in polynomial time. While these results seem to equate non-private and private learning, there is still a significant gap: the sample complexity of (non-private) PAC learning is crisply characterized in terms of the VC-dimension of the concept class, whereas this relationship is lost in the constructions of private learners, which exhibit, generally, a higher sample complexity. Looking into this gap, we examine several private learning tasks and give tight bounds on their sample complexity. In particular, we show strong separations between sample complexities of proper and improper private learners (such separation does not exist for non-private learners), and between sample complexities of efficient and inefficient proper private learners. Our results show that VC-dimension is not the right measure for characterizing the sample complexity of proper private learning. We also examine the task of private data release (as initiated by [Blum, Ligett, and Roth; STOC 2008]), and give new lower bounds on the sample complexity. Our results show that the logarithmic dependence on size of the instance space is essential for private data release.

  6. ReGenesees: an Advanced R System for Calibration, Estimation and Sampling Error Assessment in Complex Sample Surveys

    Directory of Open Access Journals (Sweden)

    Zardetto Diego

    2015-06-01

    Full Text Available ReGenesees is a new software system for design-based and model-assisted analysis of complex sample surveys, based on R. As compared to traditional estimation platforms, it ensures easier and safer usage and achieves a dramatic reduction in user workload for both the calibration and the variance estimation tasks. Indeed, ReGenesees allows the specification of calibration models in a symbolic way, using R model formulae. Driven by this symbolic metadata, the system automatically and transparently generates the right values and formats for the auxiliary variables at the sample level, and assists the user in defining and calculating the corresponding population totals. Moreover, ReGenesees can handle arbitrary complex estimators, provided they can be expressed as differentiable functions of Horvitz-Thompson or calibration estimators of totals. Complex estimators can be defined in a completely free fashion: the user only needs to provide the system with the symbolic expression of the estimator as a mathematical function. ReGenesees is in fact able to automatically linearize such complex estimators, so that the estimation of their variance comes at no cost at all to the user. Remarkably, all the innovative features sketched above leverage a particular strong point of the R programming language, namely its ability to process symbolic information.

  7. Data Set for the manuscript entitled, "Sample Processing Approach for Detection of Ricin in Surface Samples."

    Data.gov (United States)

    U.S. Environmental Protection Agency — Figure. This dataset is associated with the following publication: Shah, S., S. Kane, A.M. Erler, and T. Alfaro. Sample Processing Approach for Detection of Ricin in...

  8. The Pseudomonas aeruginosa chemotaxis methyltransferase CheR1 impacts on bacterial surface sampling.

    Directory of Open Access Journals (Sweden)

    Juliane Schmidt

    Full Text Available The characterization of factors contributing to the formation and development of surface-associated bacterial communities known as biofilms has become an area of intense interest since biofilms have a major impact on human health, the environment and industry. Various studies have demonstrated that motility, including swimming, swarming and twitching, seems to play an important role in the surface colonization and establishment of structured biofilms. Thereby, the impact of chemotaxis on biofilm formation has been less intensively studied. Pseudomonas aeruginosa has a very complex chemosensory system with two Che systems implicated in flagella-mediated motility. In this study, we demonstrate that the chemotaxis protein CheR1 is a methyltransferase that binds S-adenosylmethionine and transfers a methyl group from this methyl donor to the chemoreceptor PctA, an activity which can be stimulated by the attractant serine but not by glutamine. We furthermore demonstrate that CheR1 does not only play a role in flagella-mediated chemotaxis but that its activity is essential for the formation and maintenance of bacterial biofilm structures. We propose a model in which motility and chemotaxis impact on initial attachment processes, dispersion and reattachment and increase the efficiency and frequency of surface sampling in P. aeruginosa.

  9. Report on sampling and analysis of ambient air at the central waste complex

    Energy Technology Data Exchange (ETDEWEB)

    Stauffer, M., Fluor Daniel Hanford

    1997-02-13

    Over 160 ambient indoor air samples were collected from warehouses at the Central Waste Complex used for the storage of low- level radioactive and mixed wastes. These grab (SUMMA) samples were analyzed by gas chromatography-mass spectrometry using a modified EPA TO-14 procedure. The data from this survey suggest that several buildings had elevated concentrations of volatile organic compounds.

  10. Development of a One-Handed, Environmental Surface-Sampling Device

    Science.gov (United States)

    2016-05-01

    2015 4. TITLE AND SUBTITLE Development of a One-Handed, Environmental Surface-Sampling Device 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c...the Mano sampling device is capable of collecting a Bacillus anthracis simulant in a laboratory setting with greater efficiency than the BiSKit device...incorporated into regular field use. 15. SUBJECT TERMS Environmental surface sampling Biological sampling kit (BiSKit) Bacillus anthracis 16

  11. Lanthanide complexes as luminogenic probes to measure sulfide levels in industrial samples

    Energy Technology Data Exchange (ETDEWEB)

    Thorson, Megan K. [Department of Medicinal Chemistry, University of Utah College of Pharmacy, Salt Lake City, UT 84108 (United States); Ung, Phuc [Monash Institute of Pharmaceutical Sciences, Monash University, Victoria 3052 (Australia); Leaver, Franklin M. [Water & Energy Systems Technology, Inc., Kaysville, UT 84037 (United States); Corbin, Teresa S. [Quality Services Laboratory, Tesoro Refining and Marketing, Salt Lake City, UT 84103 (United States); Tuck, Kellie L., E-mail: kellie.tuck@monash.edu [School of Chemistry, Monash University, Victoria 3800 (Australia); Graham, Bim, E-mail: bim.graham@monash.edu [Monash Institute of Pharmaceutical Sciences, Monash University, Victoria 3052 (Australia); Barrios, Amy M., E-mail: amy.barrios@utah.edu [Department of Medicinal Chemistry, University of Utah College of Pharmacy, Salt Lake City, UT 84108 (United States)

    2015-10-08

    A series of lanthanide-based, azide-appended complexes were investigated as hydrogen sulfide-sensitive probes. Europium complex 1 and Tb complex 3 both displayed a sulfide-dependent increase in luminescence, while Tb complex 2 displayed a decrease in luminescence upon exposure to NaHS. The utility of the complexes for monitoring sulfide levels in industrial oil and water samples was investigated. Complex 3 provided a sensitive measure of sulfide levels in petrochemical water samples (detection limit ∼ 250 nM), while complex 1 was capable of monitoring μM levels of sulfide in partially refined crude oil. - Highlights: • Lanthanide–azide based sulfide sensors were synthesized and characterized. • The probes have excitation and emission profiles compatible with sulfide-contaminated samples from the petrochemical industry. • A terbium-based probe was used to measure the sulfide concentration in oil refinery wastewater. • A europium-based probe had compatibility with partially refined crude oil samples.

  12. Interpreting Ground Temperature Measurements for Thermophysical Properties on Complex Surfaces of the Moon and Mars

    Science.gov (United States)

    Vasavada, A. R.; Hamilton, V. E.; Team, M.

    2013-12-01

    With the successful deployments of the Diviner radiometer on the Lunar Reconnaissance Orbiter and the REMS ground temperature sensor on the Curiosity Mars rover, records of ground temperature with high accuracy and finely sampled diurnal and seasonal cycles have become available. The detailed shapes of these temperature profiles allow inferences beyond just bulk thermophysical properties. Subtle (or sometime significant) effects of surface roughness, slope, and lateral and vertical heterogeneity may be identified in the surface brightness temperature data. For example, changes in thermal or physical properties with depth in the shallow subsurface affect the conduction and storage of thermal energy. These affect the surface energy balance and therefore surface temperatures, especially the rate of cooling at night. Making unique determinations of subsurface soil properties requires minimizing the uncertainties introduced by other effects. On Mars, atmospheric aerosol opacity and wind-driven sensible heat fluxes also affect the diurnal and annual temperature profiles. On both bodies, variations in thermal inertia, slopes, roughness, albedo, and emissivity within the radiometer footprint will cause the composite brightness temperature to differ from a kinetic temperature. Nevertheless, we have detected potential effects of complex surfaces in the temperature data from both Diviner and Curiosity. On the Moon, the results reveal a nearly ubiquitous surface structure, created mechanically by impact gardening, that controls the thermal response of the surface. On Mars, the thermal response is controlled primarily by grain size, cementation, lithification, and composition. However, the secondary effects of near-surface layering aid in the interpretation of stratigraphy and in the identification of geologic processes that have altered the surface.

  13. Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1990-02-01

    The goal of our program is to define those modes of interaction that take place between organometallic molecules and inorganic surfaces and, ultimately, to correlate various molecule-surface structures with catalytic properties.

  14. Monitoring prion protein expression in complex biological samples by SERS for diagnostic applications

    Energy Technology Data Exchange (ETDEWEB)

    Manno, D; Filippo, E; Fiore, R; Serra, A [Dipartimento di Scienza dei Materiali, Universita del Salento, Lecce (Italy); Urso, E; Rizzello, A; Maffia, M [Dipartimento di Scienze e Tecnologie Biologiche ed Ambientali, Universita del Salento, Lecce (Italy)

    2010-04-23

    Surface-enhanced Raman spectroscopy (SERS) allows a new insight into the analysis of cell physiology. In this work, the difficulty of producing suitable substrates that, besides permitting the amplification of the Raman signal, do not interact with the biological material causing alteration, has been overcome by a combined method of hydrothermal green synthesis and thermal annealing. The SERS analysis of the cell membrane has been performed with special attention to the cellular prion protein PrP{sup C}. In addition, SERS has also been used to reveal the prion protein-Cu(II) interaction in four different cell models (B104, SH-SY5Y, GN11, HeLa), expressing PrP{sup C} at different levels. A significant implication of the current work consists of the intriguing possibility of revealing and quantifying prion protein expression in complex biological samples by a cheap SERS-based method, replacing the expensive and time-consuming immuno-assay systems commonly employed.

  15. Surface-enhanced Raman scattering detection of silver nanoparticles in environmental and biological samples

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Huiyuan [Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003 (United States); Xing, Baoshan, E-mail: bx@umass.edu [Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003 (United States); Hamlet, Leigh C.; Chica, Andrea [Stockbridge School of Agriculture, University of Massachusetts, Amherst, MA 01003 (United States); He, Lili, E-mail: lilihe@foodsci.umass.edu [Department of Food Science, University of Massachusetts, Amherst, MA 01003 (United States)

    2016-06-01

    Growing concerns over the potential release and threat of silver nanoparticles (AgNPs) to environmental and biological systems urge researchers to investigate their fate and behavior. However, current analytical techniques cannot meet the requirements for rapidly, sensitively and reliably probing AgNPs in complex matrices. Surface-enhanced Raman spectroscopy (SERS) has shown great capability for rapid detection of AgNPs based on an indicator molecule that can bind on the AgNP surface. The objective of this study was to exploit SERS to detect AgNPs in environmental and biological samples through optimizing the Raman indicator for SERS. Seven indicator molecules were selected and determined to obtain their SERS signals at optimal concentrations. Among them, 1,2-di(4-pyridyl)ethylene (BPE), crystal violet and ferric dimethyl-dithiocarbamate (ferbam) produced the highest SERS intensities. Further experiments on binding competition between each two of the three candidates showed that ferbam had the highest AgNPs-binding ability. The underlying mechanism lies in the strong binding affinity of ferbam with AgNPs via multiple sulfur atoms. We further validated ferbam to be an effective indicator for SERS detection of as low as 0.1 mg/L AgNPs in genuine surface water and 0.57 mg/L in spinach juice. Moreover, limited interference on SERS detection of AgNPs was found from environmentally relevant inorganic ions, organic matter, inorganic particles, as well as biologically relevant components, demonstrating the ferbam-assisted SERS is an effective and sensitive method to detect AgNPs in complex environmental and biological samples. - Graphical abstract: SERS signal intensity of ferbam indicates the concentration of AgNPs. - Highlights: • Ferbam was found to be the best indicator for SERS detection of AgNPs. • SERS was able to detect AgNPs in both environmental and biological samples. • Major components in the two matrices had limited effect on AgNP detection.

  16. Constant-Distance Mode Nanospray Desorption Electrospray Ionization Mass Spectrometry Imaging of Biological Samples with Complex Topography

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Son N.; Liyu, Andrey V.; Chu, Rosalie K.; Anderton, Christopher R.; Laskin, Julia

    2017-01-17

    A new approach for constant distance mode mass spectrometry imaging of biological samples using nanospray desorption electrospray ionization (nano-DESI MSI) was developed by integrating a shear-force probe with nano-DESI probe. The technical concept and basic instrumental setup as well as general operation of the system are described. Mechanical dampening of resonant oscillations due to the presence of shear forces between the probe and the sample surface enables constant-distance imaging mode via a computer controlled closed feedback loop. The capability of simultaneous chemical and topographic imaging of complex biological samples is demonstrated using living Bacillus Subtilis ATCC 49760 colonies on agar plates. The constant-distance mode nano-DESI MSI enabled imaging of many metabolites including non-ribosomal peptides (surfactin, plipastatin and iturin) and iron-bound heme on the surface of living bacterial colonies ranging in diameter from 10 mm to 13 mm with height variations of up to 0.8 mm above the agar plate. Co-registration of ion images to topographic images provided higher-contrast images. Constant-mode nano-DESI MSI is ideally suited for imaging biological samples of complex topography in their native state.

  17. A simple method for determination of natural and depleted uranium in surface soil samples.

    Science.gov (United States)

    Vukanac, I; Novković, D; Kandić, A; Djurasević, M; Milosević, Z

    2010-01-01

    A simple and efficient method for determination of uranium content in surface soil samples contaminated with depleted uranium, by gamma ray spectrometry is presented. The content of natural uranium and depleted uranium, as well as the activity ratio (235)U/(238)U of depleted uranium, were determined in contaminated surface soil samples by application of this method. Copyright 2009 Elsevier Ltd. All rights reserved.

  18. Chemometric and Statistical Analyses of ToF-SIMS Spectra of Increasingly Complex Biological Samples

    Energy Technology Data Exchange (ETDEWEB)

    Berman, E S; Wu, L; Fortson, S L; Nelson, D O; Kulp, K S; Wu, K J

    2007-10-24

    Characterizing and classifying molecular variation within biological samples is critical for determining fundamental mechanisms of biological processes that will lead to new insights including improved disease understanding. Towards these ends, time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to examine increasingly complex samples of biological relevance, including monosaccharide isomers, pure proteins, complex protein mixtures, and mouse embryo tissues. The complex mass spectral data sets produced were analyzed using five common statistical and chemometric multivariate analysis techniques: principal component analysis (PCA), linear discriminant analysis (LDA), partial least squares discriminant analysis (PLSDA), soft independent modeling of class analogy (SIMCA), and decision tree analysis by recursive partitioning. PCA was found to be a valuable first step in multivariate analysis, providing insight both into the relative groupings of samples and into the molecular basis for those groupings. For the monosaccharides, pure proteins and protein mixture samples, all of LDA, PLSDA, and SIMCA were found to produce excellent classification given a sufficient number of compound variables calculated. For the mouse embryo tissues, however, SIMCA did not produce as accurate a classification. The decision tree analysis was found to be the least successful for all the data sets, providing neither as accurate a classification nor chemical insight for any of the tested samples. Based on these results we conclude that as the complexity of the sample increases, so must the sophistication of the multivariate technique used to classify the samples. PCA is a preferred first step for understanding ToF-SIMS data that can be followed by either LDA or PLSDA for effective classification analysis. This study demonstrates the strength of ToF-SIMS combined with multivariate statistical and chemometric techniques to classify increasingly complex biological samples

  19. Node sampling for protein complex estimation in bait-prey graphs.

    Science.gov (United States)

    Scholtens, Denise M; Spencer, Bruce D

    2015-08-01

    In cellular biology, node-and-edge graph or "network" data collection often uses bait-prey technologies such as co-immunoprecipitation (CoIP). Bait-prey technologies assay relationships or "interactions" between protein pairs, with CoIP specifically measuring protein complex co-membership. Analyses of CoIP data frequently focus on estimating protein complex membership. Due to budgetary and other constraints, exhaustive assay of the entire network using CoIP is not always possible. We describe a stratified sampling scheme to select baits for CoIP experiments when protein complex estimation is the main goal. Expanding upon the classic framework in which nodes represent proteins and edges represent pairwise interactions, we define generalized nodes as sets of adjacent nodes with identical adjacency outside the set and use these as strata from which to select the next set of baits. Strata are redefined at each round of sampling to incorporate accumulating data. This scheme maintains user-specified quality thresholds for protein complex estimates and, relative to simple random sampling, leads to a marked increase in the number of correctly estimated complexes at each round of sampling. The R package seqSample contains all source code and is available at http://vault.northwestern.edu/~dms877/Rpacks/.

  20. Reducing the Computational Complexity of Reconstruction in Compressed Sensing Nonuniform Sampling

    DEFF Research Database (Denmark)

    Grigoryan, Ruben; Jensen, Tobias Lindstrøm; Arildsen, Thomas

    2013-01-01

    sparse signals, but requires computationally expensive reconstruction algorithms. This can be an obstacle for real-time applications. The reduction of complexity is achieved by applying a multi-coset sampling procedure. This proposed method reduces the size of the dictionary matrix, the size......This paper proposes a method that reduces the computational complexity of signal reconstruction in single-channel nonuniform sampling while acquiring frequency sparse multi-band signals. Generally, this compressed sensing based signal acquisition allows a decrease in the sampling rate of frequency...... of the measurement matrix and the number of iterations of the reconstruction algorithm in comparison to the direct single-channel approach. We consider an orthogonal matching pursuit reconstruction algorithm for single-channel sampling and its modification for multi-coset sampling. Theoretical as well as numerical...

  1. A Hardy-Weinberg equilibrium test for analyzing population genetic surveys with complex sample designs.

    Science.gov (United States)

    Moonesinghe, Ramal; Yesupriya, Ajay; Chang, Man-Huei; Dowling, Nicole F; Khoury, Muin J; Scott, Alastair J

    2010-04-15

    Testing for deviations from Hardy-Weinberg equilibrium is a widely recommended practice for population-based genetic association studies. However, current methods for this test assume a simple random sample and may not be appropriate for sample surveys with complex survey designs. In this paper, the authors present a test for Hardy-Weinberg equilibrium that adjusts for the sample weights and correlation of data collected in complex surveys. The authors perform this test by using a simple adjustment to procedures developed to analyze data from complex survey designs available within the SAS statistical software package (SAS Institute, Inc., Cary, North Carolina). Using 90 genetic markers from the Third National Health and Nutrition Examination Survey, the authors found that survey-adjusted and -unadjusted estimates of the disequilibrium coefficient were generally similar within self-reported races/ethnicities. However, estimates of the variance of the disequilibrium coefficient were significantly different between the 2 methods. Because the results of the survey-adjusted tests account for correlation among participants sampled within the same cluster, and the possibility of having related individuals sampled from the same household, the authors recommend use of this test when analyzing genetic data originating from sample surveys with complex survey designs to assess deviations from Hardy-Weinberg equilibrium.

  2. Biharmonic and Quasi-Biharmonic Slant Surfaces in Lorentzian Complex Space Forms

    Directory of Open Access Journals (Sweden)

    Yu Fu

    2013-01-01

    Full Text Available In 1991, Chen and Ishikawa initially studied biharmonic marginally trapped surfaces in neutral pseudo-Euclidean 4-space. Recently, biharmonic and quasi-biharmonic marginally trapped Lagrangian surfaces in Lorentzian complex space forms were studied by Sasahara in 2007 and 2011, respectively. In this paper we extend Sasahara's results to the case of slant surfaces in Lorentzian complex space forms. By results, we completely classify biharmonic marginally trapped slant surfaces and quasi-biharmonic marginally trapped slant surfaces in Lorentzian complex space forms.

  3. Method and system for formation and withdrawal of a sample from a surface to be analyzed

    Science.gov (United States)

    Van Berkel, Gary J.; Kertesz, Vilmos

    2017-10-03

    A method and system for formation and withdrawal of a sample from a surface to be analyzed utilizes a collection instrument having a port through which a liquid solution is conducted onto the surface to be analyzed. The port is positioned adjacent the surface to be analyzed, and the liquid solution is conducted onto the surface through the port so that the liquid solution conducted onto the surface interacts with material comprising the surface. An amount of material is thereafter withdrawn from the surface. Pressure control can be utilized to manipulate the solution balance at the surface to thereby control the withdrawal of the amount of material from the surface. Furthermore, such pressure control can be coordinated with the movement of the surface relative to the port of the collection instrument within the X-Y plane.

  4. Robotic Arm Manipulator Using Active Control for Sample Acquisition and Transfer, and Passive Mode for Surface Compliance

    Science.gov (United States)

    Liu, Jun; Underhill, Michael L.; Trease, Brian P.; Lindemann, Randel A.

    2010-01-01

    A robotic arm that consists of three joints with four degrees of freedom (DOF) has been developed. It can carry an end-effector to acquire and transfer samples by using active control and comply with surface topology in a passive mode during a brief surface contact. The three joints are arranged in such a way that one joint of two DOFs is located at the shoulder, one joint of one DOF is located at the elbow, and one joint of one DOF is located at the wrist. Operationally, three DOFs are moved in the same plane, and the remaining one on the shoulder is moved perpendicular to the other three for better compliance with ground surface and more flexibility of sample handling. Three out of four joints are backdriveable, making the mechanism less complex and more cost effective

  5. Important considerations when analyzing health survey data collected using a complex sample design.

    Science.gov (United States)

    Sakshaug, Joseph W; West, Brady T

    2014-01-01

    Researchers often use survey data to answer important public health policy questions. Examples of common data sources used in public health research include the National Health and Nutrition Examination Survey, the National Health Interview Survey, the Medical Expenditure Panel Survey, and the National Ambulatory Medical Care Survey. All these surveys employ a complex sample design to recruit participants into the survey. When performing secondary analyses of complex sample survey data, it is necessary to remind ourselves of the key features of these designs that must be taken into account to produce valid statistical estimates.

  6. Biomimetic replicas: Transfer of complex architectures with different optical properties from plant surfaces onto technical materials.

    Science.gov (United States)

    Schulte, Anna Julia; Koch, Kerstin; Spaeth, Manuel; Barthlott, Wilhelm

    2009-07-01

    Plant surfaces are characterized by a high diversity of structures which determine their optical properties, such as shiny, gleaming, silky, matt or iridescent. Replicas with different optical properties have been generated by using plant surfaces as templates and an improved replica technique. The technique allows the replication of complex surface structures with overhangs, cavities, and fragile or soft structures in a fast and cost-efficient way. Structures from some millimetres to some nanometres can be replicated. The transfer of complex architectures with different optical properties from plant surfaces onto technical surfaces implies a great potential for the development of new biomimetic surfaces with new optical properties.

  7. Identification and assembly of genomes and genetic elements in complex metagenomic samples without using reference genomes

    DEFF Research Database (Denmark)

    Nielsen, Henrik Bjørn; Almeida, Mathieu; Juncker, Agnieszka

    2014-01-01

    , such as particular bacterial strains or viruses, remains a largely unsolved problem. Here we present a method, based on binning co-abundant genes across a series of metagenomic samples, that enables comprehensive discovery of new microbial organisms, viruses and co-inherited genetic entities and aids assembly...... affiliations between MGS and hundreds of viruses or genetic entities. Our method provides the means for comprehensive profiling of the diversity within complex metagenomic samples....

  8. AFM fluid delivery/liquid extraction surface sampling/electrostatic spray cantilever probe

    Science.gov (United States)

    Van Berkel, Gary J.

    2015-06-23

    An electrospray system comprises a liquid extraction surface sampling probe. The probe comprises a probe body having a liquid inlet and a liquid outlet, and having a liquid extraction tip. A solvent delivery conduit is provided for receiving solvent liquid from the liquid inlet and delivering the solvent liquid to the liquid extraction tip. An open liquid extraction channel extends across an exterior surface of the probe body from the liquid extraction tip to the liquid outlet. An electrospray emitter tip is in liquid communication with the liquid outlet of the liquid extraction surface sampling probe. A system for analyzing samples, a liquid junction surface sampling system, and a method of analyzing samples are also disclosed.

  9. A universal surface complexation framework for modeling proton binding onto bacterial surfaces in geologic settings

    Science.gov (United States)

    Borrok, D.; Turner, B.F.; Fein, J.B.

    2005-01-01

    Adsorption onto bacterial cell walls can significantly affect the speciation and mobility of aqueous metal cations in many geologic settings. However, a unified thermodynamic framework for describing bacterial adsorption reactions does not exist. This problem originates from the numerous approaches that have been chosen for modeling bacterial surface protonation reactions. In this study, we compile all currently available potentiometric titration datasets for individual bacterial species, bacterial consortia, and bacterial cell wall components. Using a consistent, four discrete site, non-electrostatic surface complexation model, we determine total functional group site densities for all suitable datasets, and present an averaged set of 'universal' thermodynamic proton binding and site density parameters for modeling bacterial adsorption reactions in geologic systems. Modeling results demonstrate that the total concentrations of proton-active functional group sites for the 36 bacterial species and consortia tested are remarkably similar, averaging 3.2 ?? 1.0 (1??) ?? 10-4 moles/wet gram. Examination of the uncertainties involved in the development of proton-binding modeling parameters suggests that ignoring factors such as bacterial species, ionic strength, temperature, and growth conditions introduces relatively small error compared to the unavoidable uncertainty associated with the determination of cell abundances in realistic geologic systems. Hence, we propose that reasonable estimates of the extent of bacterial cell wall deprotonation can be made using averaged thermodynamic modeling parameters from all of the experiments that are considered in this study, regardless of bacterial species used, ionic strength, temperature, or growth condition of the experiment. The average site densities for the four discrete sites are 1.1 ?? 0.7 ?? 10-4, 9.1 ?? 3.8 ?? 10-5, 5.3 ?? 2.1 ?? 10-5, and 6.6 ?? 3.0 ?? 10-5 moles/wet gram bacteria for the sites with pKa values of 3

  10. Viking GC/MS mechanisms design and performance. [for analyzing samples of Martian surface

    Science.gov (United States)

    Chase, C. P.; Weilbach, A. O.

    1976-01-01

    The Viking Lander gas chromatograph/mass spectrometer will analyze pyrolyzed samples of the Martian surface for organic content. The surface-sample loader and pyrolyzer assembly (SSPLA) is described, along with the major problems encountered during design and testing. Three mechanisms were developed to implement the required SSLPA functions: (1) a soil loader that forces soil from a filled rotating funnel into each of three ovens located on a carriage, (2) a Geneva drive for rotating and precisely indexing the ovens to receive sample, and (3) a toggle-clamp mechanism for sealing the ovens by forcing circular double knife edges into gold sealing surfaces.

  11. Multidimensional chromatography coupled to mass spectrometry in analysing complex proteomics samples

    NARCIS (Netherlands)

    Horvatovich, Peter; Hoekman, Berend; Govorukhina, Natalia; Bischoff, Rainer

    Multidimensional chromatography coupled to mass spectrometry (LC(n)-MS) provides more separation power and an extended measured dynamic concentration range to analyse complex proteomics samples than one dimensional liquid chromatography coupled to mass spectrometry (1D-LC-MS). This review gives an

  12. Application of the Mantel-Haenszel Procedure to Complex Samples of Items.

    Science.gov (United States)

    Allen, Nancy L.; Donoghue, John R.

    This Monte Carlo study examined the effect of complex sampling of items on the measurement of differential item functioning (DIF) using the Mantel-Haenszel procedure. Data were generated using a three-parameter logistic item response theory model according to the balanced incomplete block (BIB) design used in the National Assessment of Educational…

  13. [Isolation of Sporothrix pallida complex in clinical and environmental samples from Chile].

    Science.gov (United States)

    Cruz Choappa, Rodrigo M; Vieille Oyarzo, Peggy I; Carvajal Silva, Laura C

    2014-01-01

    The isolation of S. pallida complex from medical samples and home garden soil of a patient in Chile is here in reported. Fungi of the Sporothrix schenckii complex can cause various infections. In Chile, the medical and environmental isolates of these this complex are rare. The aim of this study was to identify an unusual agent in a case of onychomycosis and to detect its presence in the patient's home garden. For this purpose, clinical samples were obtained by scraping the patient's subungueal first right toe nail as well as by taking soil samples from different areas of her home garden. Species identification was performed by morphophysiology and one of the strains isolated from the patient's toe nail was sent to CBS for molecular confirmation (14.062). S. pallida complex was identified both from the patient's toe nail and samples taken from her home garden. Copyright © 2014 Asociación Argentina de Microbiología. Publicado por Elsevier España. All rights reserved.

  14. Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

    Science.gov (United States)

    Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

    2018-01-01

    The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

  15. Supported organometallic complexes, surface chemistry, spectroscopy, and catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1993-04-01

    Goal is to elucidate and understand the surface chemistry and catalytic properties of well-defined, highly-reactive organometallic molecules (principally based upon abundant actinide, lanthanide, and early transition elements) adsorbed on metal oxides and halides. Nature of adsorbed species is probed by a battery of chemical and physicochemical techniques, to understand the nature of the molecule-surface coordination chemistry and how this can give rise to extremely high catalytic activity. A complementary objective is to delineate the scope and mechanisms of the heterogeneous catalytic reactions, as well as to relate them both conceptually and functionally to model systems generated in solution.

  16. Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1992-02-01

    The long-range goal of this project is to elucidate and understand the surface chemistry and catalytic properties of well-defined, highly-reactive organometallic molecules (principally based upon abundant actinide, lanthanide, and early transition elements) adsorbed on metal oxides and halides. The nature of the adsorbed species is probed by a battery of chemical and physicochemical techniques, to understand the nature of the molecular-surface coordination chemistry and how this can give rise to extremely high catalytic activity. A complementary objective is to delineate the scope and mechanisms of the heterogeneous catalytic reactions, as well as to relate them both conceptually and functionally to model systems generated in solution.

  17. Complex Surface Concentration Gradients by Stenciled "Electro Click Chemistry"

    DEFF Research Database (Denmark)

    Hansen, Thomas Steen; Lind, Johan Ulrik; Daugaard, Anders Egede

    2010-01-01

    Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click...

  18. Pulmonary lobe segmentation based on ridge surface sampling and shape model fitting.

    Science.gov (United States)

    Ross, James C; Kindlmann, Gordon L; Okajima, Yuka; Hatabu, Hiroto; Díaz, Alejandro A; Silverman, Edwin K; Washko, George R; Dy, Jennifer; San José Estépar, Raúl

    2013-12-01

    Performing lobe-based quantitative analysis of the lung in computed tomography (CT) scans can assist in efforts to better characterize complex diseases such as chronic obstructive pulmonary disease (COPD). While airways and vessels can help to indicate the location of lobe boundaries, segmentations of these structures are not always available, so methods to define the lobes in the absence of these structures are desirable. The authors present a fully automatic lung lobe segmentation algorithm that is effective in volumetric inspiratory and expiratory computed tomography (CT) datasets. The authors rely on ridge surface image features indicating fissure locations and a novel approach to modeling shape variation in the surfaces defining the lobe boundaries. The authors employ a particle system that efficiently samples ridge surfaces in the image domain and provides a set of candidate fissure locations based on the Hessian matrix. Following this, lobe boundary shape models generated from principal component analysis (PCA) are fit to the particles data to discriminate between fissure and nonfissure candidates. The resulting set of particle points are used to fit thin plate spline (TPS) interpolating surfaces to form the final boundaries between the lung lobes. The authors tested algorithm performance on 50 inspiratory and 50 expiratory CT scans taken from the COPDGene study. Results indicate that the authors' algorithm performs comparably to pulmonologist-generated lung lobe segmentations and can produce good results in cases with accessory fissures, incomplete fissures, advanced emphysema, and low dose acquisition protocols. Dice scores indicate that only 29 out of 500 (5.85%) lobes showed Dice scores lower than 0.9. Two different approaches for evaluating lobe boundary surface discrepancies were applied and indicate that algorithm boundary identification is most accurate in the vicinity of fissures detectable on CT. The proposed algorithm is effective for lung lobe

  19. Pulmonary lobe segmentation based on ridge surface sampling and shape model fitting

    Energy Technology Data Exchange (ETDEWEB)

    Ross, James C., E-mail: jross@bwh.harvard.edu [Channing Laboratory, Brigham and Women' s Hospital, Boston, Massachusetts 02215 (United States); Surgical Planning Lab, Brigham and Women' s Hospital, Boston, Massachusetts 02215 (United States); Laboratory of Mathematics in Imaging, Brigham and Women' s Hospital, Boston, Massachusetts 02126 (United States); Kindlmann, Gordon L. [Computer Science Department and Computation Institute, University of Chicago, Chicago, Illinois 60637 (United States); Okajima, Yuka; Hatabu, Hiroto [Department of Radiology, Brigham and Women' s Hospital, Boston, Massachusetts 02215 (United States); Díaz, Alejandro A. [Pulmonary and Critical Care Division, Brigham and Women' s Hospital and Harvard Medical School, Boston, Massachusetts 02215 and Department of Pulmonary Diseases, Pontificia Universidad Católica de Chile, Santiago (Chile); Silverman, Edwin K. [Channing Laboratory, Brigham and Women' s Hospital, Boston, Massachusetts 02215 and Pulmonary and Critical Care Division, Brigham and Women' s Hospital and Harvard Medical School, Boston, Massachusetts 02215 (United States); Washko, George R. [Pulmonary and Critical Care Division, Brigham and Women' s Hospital and Harvard Medical School, Boston, Massachusetts 02215 (United States); Dy, Jennifer [ECE Department, Northeastern University, Boston, Massachusetts 02115 (United States); Estépar, Raúl San José [Department of Radiology, Brigham and Women' s Hospital, Boston, Massachusetts 02215 (United States); Surgical Planning Lab, Brigham and Women' s Hospital, Boston, Massachusetts 02215 (United States); Laboratory of Mathematics in Imaging, Brigham and Women' s Hospital, Boston, Massachusetts 02126 (United States)

    2013-12-15

    Purpose: Performing lobe-based quantitative analysis of the lung in computed tomography (CT) scans can assist in efforts to better characterize complex diseases such as chronic obstructive pulmonary disease (COPD). While airways and vessels can help to indicate the location of lobe boundaries, segmentations of these structures are not always available, so methods to define the lobes in the absence of these structures are desirable. Methods: The authors present a fully automatic lung lobe segmentation algorithm that is effective in volumetric inspiratory and expiratory computed tomography (CT) datasets. The authors rely on ridge surface image features indicating fissure locations and a novel approach to modeling shape variation in the surfaces defining the lobe boundaries. The authors employ a particle system that efficiently samples ridge surfaces in the image domain and provides a set of candidate fissure locations based on the Hessian matrix. Following this, lobe boundary shape models generated from principal component analysis (PCA) are fit to the particles data to discriminate between fissure and nonfissure candidates. The resulting set of particle points are used to fit thin plate spline (TPS) interpolating surfaces to form the final boundaries between the lung lobes. Results: The authors tested algorithm performance on 50 inspiratory and 50 expiratory CT scans taken from the COPDGene study. Results indicate that the authors' algorithm performs comparably to pulmonologist-generated lung lobe segmentations and can produce good results in cases with accessory fissures, incomplete fissures, advanced emphysema, and low dose acquisition protocols. Dice scores indicate that only 29 out of 500 (5.85%) lobes showed Dice scores lower than 0.9. Two different approaches for evaluating lobe boundary surface discrepancies were applied and indicate that algorithm boundary identification is most accurate in the vicinity of fissures detectable on CT. Conclusions: The

  20. Separation and characterization of nanoparticles in complex food and environmental samples by field-flow fractionation

    DEFF Research Database (Denmark)

    Kammer, Frank von der; Legros, Samuel; Hofmann, Thilo

    2011-01-01

    has been applied for separation of various types of NP (e.g., organic macromolecules, and carbonaceous or inorganic NPs) in different types of media (e.g., natural waters, soil extracts or food samples).FFF can be coupled to different types of detectors that offer additional information...... sample preparation, field-flow fractionation (FFF) is one of the most promising techniques to achieve relevant characterization.The objective of this review is to present the current status of FFF as an analytical separation technique for the study of NPs in complex food and environmental samples. FFF...... constituents in the samples require contradictory separation conditions. The potential of FFF analysis should always be evaluated bearing in mind the impact of the necessary sample preparation, the information that can be retrieved from the chosen detection systems and the influence of the chosen separation...

  1. Cavitation Erosion Tests Performed by Indirect Vibratory Method on Stainless Steel Welded Samples with Hardened Surface

    Directory of Open Access Journals (Sweden)

    Marian-Dumitru Nedeloni

    2012-09-01

    Full Text Available The paper presents the results of cavitation erosion tests performed on two types of samples. The materials of the samples are frequently used for manufacturing and repairs of the hydro turbines components submitted to cavitation. The first sample was made by welding of an austenitic stainless steel on austenito-feritic base material. The second sample was made similarly with the first but with a martensitic base material. After the welding processes, on both samples was applied a hardening treatment by surface peening. The cavitation erosion tests were performed on vibratory equipment using the indirect method with stationary specimen. The results show a good cavitation erosion resistance on both samples.

  2. Rapid Surface Sampling and Archival Record (RSSAR) System. Topical report, October 1, 1993--December 31, 1994

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-06-01

    This report describes the results of Phase 1 efforts to develop a Rapid Surface Sampling and Archival Record (RSSAR) System for the detection of semivolatile organic contaminants on concrete, transite, and metal surfaces. The characterization of equipment and building surfaces for the presence of contaminants as part of building decontamination and decommissioning activities is an immensely large tacks of concern to both government and industry. Contaminated and clean materials must be clearly identified and segregated so that the clean materials can be recycled or reused, if possible, or disposed of more cheaply as nonhazardous waste. Characterization of building and equipment surfaces will be needed during initial investigations, during cleanup operations, and during the final confirmatory process, increasing the total number of samples well beyond that needed for initial characterization. This multiplicity of information places a premium on the ability to handle and track data as efficiently as possible. Aware of the shortcomings of traditional surface characterization technology, GE, with DOE support has undertaken a 12-month effort to complete Phase 1 of a proposed four-phase program to develop the RSSAR system. The objectives of this work are to provide instrumentation to cost-effectively sample concrete and steel surfaces, provide a quick-look indication for the presence or absence of contaminants, and collect samples for later, more detailed analysis in a readily accessible and addressable form. The Rapid Surface Sampling and Archival Record (RSSAR) System will be a modular instrument made up of several components: (1) sampling heads for concrete surfaces, steel surfaces, and bulk samples; (2) quick-look detectors for photoionization and ultraviolet; (3) multisample trapping module to trap and store vaporized contaminants in a manner suitable for subsequent detailed lab-based analyses.

  3. Preparation of well-defined samples of AlPdMn quasicrystals for surface studies

    Science.gov (United States)

    Jenks, C. J.; Delaney, D. W.; Bloomer, T. E.; Chang, S.-L.; Lograsso, T. A.; Shen, Z.; Zhang, C.-M.; Thiel, P. A.

    1996-12-01

    We have developed a method for preparing single-grain, quasicrystalline AlPdMn samples for surface studies in ultrahigh vacuum. The main issues of concern are phase purity, the quality of the surface structure, and the surface, and the surface composition. Phase purity is enhanced by annealing the sample in ultra-pure Ar in a sealed quartz ampoule for several days before polishing. Polishing with colloidal silica allows secondary phases to be detected readily with an optical microscope. As a final precaution, phase purity can be checked sensitively with scanning Auger microscopy. After this stage, the sample can be cleaned in ultrahigh vacuum with ion bombardment. Annealing is required after bombardment to restore surface structure and to obtain a low-energy electron diffraction (LEED) pattern of an oriented sample. However, both ion bombardment and heating to temperatures above 870 K in vacuum, produce Pd-rich surfaces. As a final step, for the five-fold surface, we recommend heating briefly to 1050-1100 K and then annealing at 870 K for several hours. This produces both an excellent LEED pattern, and a surface composition close to that of the bulk.

  4. SURFACE COMPLEXITY COMPONENT OF LIDAR POINT CLOUD ERROR CHARACTERIZATION

    OpenAIRE

    C. Toth; Grejner-Brzezinska, D.

    2012-01-01

    There are several data product characterization methods to describe LiDAR data quality. Typically based on guidelines developed by government or professional societies, these techniques require the statistical analysis of vertical differences at known checkpoints (surface patches) to obtain a measure of the vertical accuracy. More advanced methods attempt to also characterize the horizontal accuracy of the LiDAR point cloud, using measurements at LiDAR-specific targets or other man-m...

  5. Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics.

    Science.gov (United States)

    Coutsias, Evangelos A; Lexa, Katrina W; Wester, Michael J; Pollock, Sara N; Jacobson, Matthew P

    2016-09-13

    Natural product and synthetic macrocycles are chemically and topologically diverse. An efficient, accurate, and general method for generating macrocycle conformations would enable structure-based design of macrocycle drugs or host-guest complexes. Computational sampling also provides insight into transiently populated states, complementing crystallographic and NMR data. Here, we report a new algorithm, BRIKARD, that addresses this challenge through computational algebraic geometry and inverse kinematics together with local energy minimization. BRIKARD is demonstrated on 67 diverse macrocycles with structural data, encompassing various ring topologies. We find this approach enumerates diverse structures with macrocyclic RMSD < 1.0 Å to the experimental conformation for 85% of our data set in contrast to success rates of 67-75% with other approaches, while for the subset of 21 more challenging compounds in the data set, these rates are 57% and 10-29%, respectively. Because the algorithm can be efficiently run in parallel on many processors, exhaustive conformational sampling of complex cycles can be obtained in minutes rather than hours: with a 40 processor implementation protocol, BRIKARD samples the conformational diversity of a potential energy landscape in a median of 1.3 minutes of wallclock time, much faster than 3.1-10.3 hours necessary with current programs. By rigorously testing BRIKARD on a broad range of scaffolds with highly complex ring systems, we push the frontiers of macrocycle sampling to encompass multiring compounds, including those with more than 50 ring atoms and up to seven interlaced flexible rings.

  6. Logistic Bayesian LASSO for genetic association analysis of data from complex sampling designs.

    Science.gov (United States)

    Zhang, Yuan; Hofmann, Jonathan N; Purdue, Mark P; Lin, Shili; Biswas, Swati

    2017-09-01

    Detecting gene-environment interactions with rare variants is critical in dissecting the etiology of common diseases. Interactions with rare haplotype variants (rHTVs) are of particular interest. At the same time, complex sampling designs, such as stratified random sampling, are becoming increasingly popular for designing case-control studies, especially for recruiting controls. The US Kidney Cancer Study (KCS) is an example, wherein all available cases were included while the controls at each site were randomly selected from the population by frequency matching with cases based on age, sex and race. There is currently no rHTV association method that can account for such a complex sampling design. To fill this gap, we consider logistic Bayesian LASSO (LBL), an existing rHTV approach for case-control data, and show that its model can easily accommodate the complex sampling design. We study two extensions that include stratifying variables either as main effects only or with additional modeling of their interactions with haplotypes. We conduct extensive simulation studies to compare the complex sampling methods with the original LBL methods. We find that, when there is no interaction between haplotype and stratifying variables, both extensions perform well while the original LBL methods lead to inflated type I error rates. However, when such an interaction exists, it is necessary to include the interaction effect in the model to control the type I error rate. Finally, we analyze the KCS data and find a significant interaction between (current) smoking and a specific rHTV in the N-acetyltransferase 2 gene.

  7. Complex surface concentration gradients by stenciled "electro click chemistry".

    Science.gov (United States)

    Hansen, Thomas S; Lind, Johan U; Daugaard, Anders E; Hvilsted, Søren; Andresen, Thomas L; Larsen, Niels B

    2010-10-19

    Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click reaction" between alkynes and azides at room temperature. A stencil on the counter electrode defines the shape and multiplicity of the gradient(s) on the conducting polymer substrate, while the specific reaction conditions control gradient steepness and the maximum concentration deposited. Biologically active ligands including cell binding peptides are patterned in gradients by this method without losing their biological function or the conductivity of the polymer.

  8. Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.

    Science.gov (United States)

    Lu, Jianfeng; Zhou, Zhennan

    2017-04-21

    In this work, a novel ring polymer representation for a multi-level quantum system is proposed for thermal average calculations. The proposed representation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of the ring polymer configurational space. The PIMD-SH sampling method is validated theoretically and by numerical examples.

  9. The photoload sampling technique: estimating surface fuel loadings from downward-looking photographs of synthetic fuelbeds

    Science.gov (United States)

    Robert E. Keane; Laura J. Dickinson

    2007-01-01

    Fire managers need better estimates of fuel loading so they can more accurately predict the potential fire behavior and effects of alternative fuel and ecosystem restoration treatments. This report presents a new fuel sampling method, called the photoload sampling technique, to quickly and accurately estimate loadings for six common surface fuel components (1 hr, 10 hr...

  10. Evaluation of physiologic complexity in time series using generalized sample entropy and surrogate data analysis

    Science.gov (United States)

    Eduardo Virgilio Silva, Luiz; Otavio Murta, Luiz

    2012-12-01

    Complexity in time series is an intriguing feature of living dynamical systems, with potential use for identification of system state. Although various methods have been proposed for measuring physiologic complexity, uncorrelated time series are often assigned high values of complexity, errouneously classifying them as a complex physiological signals. Here, we propose and discuss a method for complex system analysis based on generalized statistical formalism and surrogate time series. Sample entropy (SampEn) was rewritten inspired in Tsallis generalized entropy, as function of q parameter (qSampEn). qSDiff curves were calculated, which consist of differences between original and surrogate series qSampEn. We evaluated qSDiff for 125 real heart rate variability (HRV) dynamics, divided into groups of 70 healthy, 44 congestive heart failure (CHF), and 11 atrial fibrillation (AF) subjects, and for simulated series of stochastic and chaotic process. The evaluations showed that, for nonperiodic signals, qSDiff curves have a maximum point (qSDiffmax) for q ≠1. Values of q where the maximum point occurs and where qSDiff is zero were also evaluated. Only qSDiffmax values were capable of distinguish HRV groups (p-values 5.10×10-3, 1.11×10-7, and 5.50×10-7 for healthy vs. CHF, healthy vs. AF, and CHF vs. AF, respectively), consistently with the concept of physiologic complexity, and suggests a potential use for chaotic system analysis.

  11. On the relationship between enamel band complexity and occlusal surface area in Equids (Mammalia, Perissodactyla

    Directory of Open Access Journals (Sweden)

    Nicholas A. Famoso

    2016-07-01

    Full Text Available Enamel patterns on the occlusal surfaces of equid teeth are asserted to have tribal-level differences. The most notable example compares the Equini and Hipparionini, where Equini have higher crowned teeth with less enamel-band complexity and less total occlusal enamel than Hipparionini. Whereas previous work has successfully quantified differences in enamel band shape by dividing the length of enamel band by the square root of the occlusal surface area (Occlusal Enamel Index, OEI, it was clear that OEI only partially removes the effect of body size. Because enamel band length scales allometrically, body size still has an influence on OEI, with larger individuals having relatively longer enamel bands than smaller individuals. Fractal dimensionality (D can be scaled to any level, so we have used it to quantify occlusal enamel complexity in a way that allows us to get at an accurate representation of the relationship between complexity and body size. To test the hypothesis of tribal-level complexity differences between Equini and Hipparionini, we digitally traced a sample of 98 teeth, one tooth per individual; 31 Hipparionini and 67 Equini. We restricted our sampling to the P3-M2 to reduce the effect of tooth position. After calculating the D of these teeth with the fractal box method which uses the number of boxes of various sizes to calculate the D of a line, we performed a t-test on the individual values of D for each specimen, comparing the means between the two tribes, and a phylogenetically informed generalized least squares regression (PGLS for each tribe with occlusal surface area as the independent variable and D as the dependent variable. The slopes of both PGLS analyses were compared using a t-test to determine if the same linear relationship existed between the two tribes. The t-test between tribes was significant (p < 0.0001, suggesting different D populations for each lineage. The PGLS for Hipparionini was a positive but not

  12. Comparative geochemistry of Apollo 16 surface soils and samples from cores 64002 and 60002 through 60007

    Science.gov (United States)

    Korotev, R. L.

    1982-01-01

    New data are presented for the concentrations of 23 to 27 elements in nine Apollo 16 surface soil samples, two subsplits each of 12 splits of core 60002-7, and one subsplit each of 10 splits of drive tube 64002. The surface soils are generally similar to other surface soils collected at their respective stations. All ten 64002 samples are similar to each other and to the station 4 surface soils and distinctly different from soils at other stations. High iron concentrations previously reported for these same subsplits of 60002-7 result primarily from meteoritic metal. One sample from each core is contaminated by stainless steel. The recently proposed ferroan anorthositic norites are required to explain the soil compositions. A yet uncharacterized component with high concentrations of Na, Sr, and Eu is also needed.

  13. Operable Unit 3-13, Group 3, Other Surface Soils (Phase II) Field Sampling Plan

    Energy Technology Data Exchange (ETDEWEB)

    G. L. Schwendiman

    2006-07-27

    This Field Sampling Plan describes the Operable Unit 3-13, Group 3, Other Surface Soils, Phase II remediation field sampling activities to be performed at the Idaho Nuclear Technology and Engineering Center located within the Idaho National Laboratory Site. Sampling activities described in this plan support characterization sampling of new sites, real-time soil spectroscopy during excavation, and confirmation sampling that verifies that the remedial action objectives and remediation goals presented in the Final Record of Decision for Idaho Nuclear Technology and Engineering Center, Operable Unit 3-13 have been met.

  14. May 2013 Groundwater and Surface Water Sampling at the Rio Blanco, Colorado, Site (Data Validation Package)

    Energy Technology Data Exchange (ETDEWEB)

    Hutton, Rick [S.M. Stoller Corporation, Broomfield, CO (United States)

    2013-10-01

    Annual sampling was conducted at the Rio Blanco, Colorado, site for the Long-Term Hydrologic Monitoring Program May 14-16, 2013, to monitor groundwater and surface water for potential radionuclide contamination. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for the U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated). A duplicate sample was collected from location CER #1 Black Sulphur. Samples were analyzed for gamma-emitting radionuclides by high-resolution gamma spectrometry and for tritium using the conventional and enrichment methods.

  15. Optical Formation of Waveguide Elements in Photorefractive Surface Layer of a Lithium Niobate Sample

    Science.gov (United States)

    Bezpaly, A. D.; Shandarov, V. M.

    Formation of channel optical waveguides due to the sequential point-to-point exposure of local stripe-like regions of Y-cut lithium niobate sample surface is experimentally investigated. The surface layer of the sample is thermally doped with Cu ions to increase its photorefractive sensitivity. The laser radiation with wavelength of 532 nm and optical power of 10 mW is used for the crystal exposure in experiments. The optical inhomogeneities formed during the sample exposure are studied with their probing by laser beams with wavelength of 633 nm.

  16. Graph Complexes and the Moduli Space of Riemann Surfaces

    DEFF Research Database (Denmark)

    Egas Santander, Daniela

    potentially allow to transfer constructions in fat graphs to the black and white model. Moreover, we compare Bödigheimer's radial slit configurations and the space of metric admissible fat graphs, producing an explicit homotopy equivalence using a "critical graph" map. This critical graph map descends...... to a homeomorphism between the Unimodular Harmonic compactification and the space of Sullivan diagrams, which are natural compactifications of the space of radial slit configurations and the space of metric admissible fat graphs, respectively. Finally, we use experimental methods to compute the homology of the chain......In this thesis we compare several combinatorial models for the moduli space of open-closed cobordisms and their compactifications. More precisely, we study Godin's category of admissible fat graphs, Costello's chain complex of black and white graphs, and Bödigheimer's space of radial slit...

  17. Applications of Raman and Surface-Enhanced Raman Scattering to the Analysis of Eukaryotic Samples

    Science.gov (United States)

    Schulte, Franziska; Joseph, Virginia; Panne, Ulrich; Kneipp, Janina

    In this chapter, we discuss Raman scattering and surface-enhanced Raman scattering (SERS) for the analysis of cellular samples of plant and animal origin which are several tens to hundreds of microns in size. As was shown in the past several years, the favorable properties of noble metal nanostructures can be used to generate SERS signals in very complex biological samples such as cells, and result in an improved sensitivity and spatial resolution. Pollen grains, the physiological containers that produce the male gametes of seed plants, consist of a few vegetative cells and one generative cell, surrounded by a biopolymer shell. Their chemical composition has been a subject of research of plant physiologists, biochemists [1, 2], and lately even materials scientists [3, 4] for various reasons. In spite of a multitude of applied analytical approaches it could not be elucidated in its entirety yet. Animal cells from cell cultures have been a subject of intense studies due to their application in virtually all fields of biomedical research, ranging from studies of basic biological mechanisms to models for pharmaceutical and diagnostic research. Many aspects of all kinds of cellular processes including signalling, transport, and gene regulation have been elucidated, but many more facts about cell biology will need to be understood in order to efficiently address issues such as cancer, viral infection or genetic disorder. Using the information from spectroscopic methods, in particular combining normal Raman spectroscopy and SERS may open up new perspectives on cellular biochemistry. New sensitive Raman-based tools are being developed for the biochemical analysis of cellular processes [5-8].

  18. Attachment Patterns and Complex Trauma in a Sample of Adults Diagnosed with Gender Dysphoria

    OpenAIRE

    Guido Giovanardi; Roberto Vitelli; Carola Maggiora Vergano; Alexandro Fortunato; Luca Chianura; Vittorio Lingiardi; Anna Maria Speranza

    2018-01-01

    The current study investigated attachment representations and complex trauma in a sample of gender dysphoric adults. Although it has been proven that the psychological wellbeing of gender diverse persons is largely mediated by family acceptance and support, research on their relationships with parental figures is scarce. A total of 95 adults took part in the study. The attachment distribution was as follows: 27% secure, 27% insecure and 46% disorganized. Regarding early traumas, 56% experienc...

  19. Control Capacity and A Random Sampling Method in Exploring Controllability of Complex Networks

    OpenAIRE

    Jia, Tao; Barab?si, Albert-L?szl?

    2013-01-01

    Controlling complex systems is a fundamental challenge of network science. Recent advances indicate that control over the system can be achieved through a minimum driver node set (MDS). The existence of multiple MDS's suggests that nodes do not participate in control equally, prompting us to quantify their participations. Here we introduce control capacity quantifying the likelihood that a node is a driver node. To efficiently measure this quantity, we develop a random sampling algorithm. Thi...

  20. Application of a Dual-Arm Robot in Complex Sample Preparation and Measurement Processes.

    Science.gov (United States)

    Fleischer, Heidi; Drews, Robert Ralf; Janson, Jessica; Chinna Patlolla, Bharath Reddy; Chu, Xianghua; Klos, Michael; Thurow, Kerstin

    2016-10-01

    Automation systems with applied robotics have already been established in industrial applications for many years. In the field of life sciences, a comparable high level of automation can be found in the areas of bioscreening and high-throughput screening. Strong deficits still exist in the development of flexible and universal fully automated systems in the field of analytical measurement. Reasons are the heterogeneous processes with complex structures, which include sample preparation and transport, analytical measurements using complex sensor systems, and suitable data analysis and evaluation. Furthermore, the use of nonstandard sample vessels with various shapes and volumes results in an increased complexity. The direct use of existing automation solutions from bioscreening applications is not possible. A flexible automation system for sample preparation, analysis, and data evaluation is presented in this article. It is applied for the determination of cholesterol in biliary endoprosthesis using gas chromatography-mass spectrometry (GC-MS). A dual-arm robot performs both transport and active manipulation tasks to ensure human-like operation. This general robotic concept also enables the use of manual laboratory devices and equipment and is thus suitable in areas with a high standardization grade. © 2016 Society for Laboratory Automation and Screening.

  1. Assessing usual dietary intake in complex sample design surveys: the National Dietary Survey

    Directory of Open Access Journals (Sweden)

    Flávia dos Santos Barbosa

    2013-02-01

    Full Text Available The National Cancer Institute (NCI method allows the distributions of usual intake of nutrients and foods to be estimated. This method can be used in complex surveys. However, the user must perform additional calculations, such as balanced repeated replication (BRR, in order to obtain standard errors and confidence intervals for the percentiles and mean from the distribution of usual intake. The objective is to highlight adaptations of the NCI method using data from the National Dietary Survey. The application of the NCI method was exemplified analyzing the total energy (kcal and fruit (g intake, comparing estimations of mean and standard deviation that were based on the complex design of the Brazilian survey with those assuming simple random sample. Although means point estimates were similar, estimates of standard error using the complex design increased by up to 60% compared to simple random sample. Thus, for valid estimates of food and energy intake for the population, all of the sampling characteristics of the surveys should be taken into account because when these characteristics are neglected, statistical analysis may produce underestimated standard errors that would compromise the results and the conclusions of the survey.

  2. [Estimate methods used with complex sampling designs: their application in the Cuban 2001 health survey].

    Science.gov (United States)

    Cañizares Pérez, Mayilée; Barroso Utra, Isabel; Alfonso León, Alina; García Roche, René; Alfonso Sagué, Karen; Chang de la Rosa, Martha; Bonet Gorbea, Mariano; León, Esther M

    2004-03-01

    To look at the individual features of three different methods used to estimate simple parameters--means, totals, and percentages, as well as their standard errors--and of logistic regression models, and to describe how such methods can be used for analyzing data obtained from complex samples. Data from Cuba's Second National Survey of Risk Factors and Non-Communicable Chronic Ailments [Segunda Encuesta Nacional de Factores de Riesgo y Afecciones Crónicas No Transmisibles], which was conducted in 2001, were studied. A complex, stratified multi-stage cluster sampling design was used. Cuba's 14 provinces and the municipality of Isla de la Juventud served as the strata, while the clusters consisted of sampled geographic areas (SGA), blocks, and sectors. Samples were weighted in inverse proportion to their probability of being selected, and estimates were performed by sex and age group (15-34, 35-54, 55-74, and 75 or more years). Taylor approximations were used to estimate variances. Three statistical methods were compared: conventional analysis, which assumes all data were obtained through simple random sampling; weighted analysis, which only takes into account the weight of the samples when performing estimates; and adjusted analysis, which looks at all aspects of the sampling design (namely, the disparity in the probability of being included in the sample and the effect of clustering on the data). The point estimates obtained with the three different types of analytic methods were similar. Standard error (SE) estimates for the prevalence of overweight and of arterial hypertension that were obtained by conventional analysis were underestimated by 19.3% and by more than 11.5%, respectively, when such estimates were compared to those obtained with the other two analytic methods. On the other hand, weighted analysis generated SE values that were much smaller than those obtained with the other two types of analyses. The same pattern was noted when odds ratios were

  3. Recycle Experience of Dismantled Cask Handling Crane by Surface Removal Sampling at Kori Unit No.1

    Energy Technology Data Exchange (ETDEWEB)

    Kim, K. D.; Baeg, C. Y.; Son, J. K.; Kim, H. S.; Ha, J. A.; Song, M. J.

    2002-02-25

    The Kori No.1, which began operation in 1978, replaced its cask handling crane in 2000. To prove the safety of recycling and reuse of crane scrap, a particular calculation method for surface contamination was used. Because surface radioactive contamination of steel is limited to a few-microns-thick layer, we can calculate the total(removable and fixed contamination) activity of the sample conservatively by this surface removal sampling means. If we multiply the ratio of total surface and the area of the selected surface by its activity, total activity of the scrap can be estimated. Conservatively, the sampled portion can be used as a representative sample of the scrap. Both the inner and outer part of the scrap was sampled separately, and gamma spectra were analyzed to check whether activation had occurred. Before sampling, the entire surface of the steel is scan surveyed by several kinds of GM and GP detectors. Contaminated parts were segregated, or decontaminated to the background. Almost one sample per one ton of steel was collected. Gamma spectra of 62 samples were analyzed by 100% efficiency HP Ge detector. Only 60Co was detected, and its highest activity was 0.01 Bq/g,. This level of activity is much lower than the ''clearance levels'' outlined in IAEA TecDoc-855.(4). The total alpha and total beta for 6 samples were measured in the laboratory by low background alpha, using a beta gas proportional counter. Activities were much lower than 0.005 Bq/g. A representative sample was taken from the complete mixture of 62 samples. Gamma activities of nuclides were measured to estimate the dose to the public. This study revealed that activities of nuclides were lower than 'clearance levels' if decontaminated until the lower limit of detection level of the portable field instrument. New surface removal sampling method was tested. This method allows us to easily calculate the specific activity for the solid material.

  4. Differential efficiencies of dip-net sampling versus sampling surface-floating pupal exuviae in a biodiversity survey of Chironomidae

    Directory of Open Access Journals (Sweden)

    Leonard Charles Ferrington Jr

    2014-12-01

    Full Text Available Relative efficiencies of standard dip-net sampling (SDN versus collections of surface-floating pupal exuviae (SFPE were determined for detecting Chironomidae at catchment and site scales and at subfamily/tribe-, genus- and species-levels based on simultaneous, equal-effort sampling on a monthly basis for one year during a biodiversity assessment of Bear Run Nature Reserve. Results showed SFPE was more efficient than SDN at catchment scales for detecting both genera and species. At site scales, SDN sampling was more efficient for assessment of a first-order site. No consistent pattern, except for better efficiency of SFPE to detect Orthocladiinae genera, was observed at genus-level for two second-order sites. However, SFPE was consistently more efficient at detecting species of Orthocladiinae, Chironomini and Tanytarsini at the second order sites. SFPE was more efficient at detecting both genera and species at two third-order sites. The differential efficiencies of the two methods are concluded to be related to stream order and size, substrate size, flow and water velocity, depth and habitat heterogeneity, and differential ability to discriminate species among pupal exuviae specimens versus larval specimens. Although both approaches are considered necessary for comprehensive biodiversity assessments of Chironomidae, our results suggest that there is an optimal, but different, allocation of sampling effort for detecting Chironomidae across stream orders and at differing spatial and taxonomic scales.Article submitted 13. August 2014, accepted 31. October 2014, published 22. December 2014.

  5. EXAFS Study of Uranyl Complexation at Pseudomonas fluorescens Cell Surfaces

    Science.gov (United States)

    Bencheikh, R.; Bargar, J. R.; Tebo, B. M.

    2002-12-01

    Little is known about the roles of microbial biomass as a sink and source for uranium in contaminated aquifers, nor of the impact of bacterial biochemistry on uranium speciation in the subsurface. A significant role is implied by the high affinities of both Gram positive and Gram negative cells for binding uranyl (UO2{ 2+}). In the present study, Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy was used to identify membrane functional groups involved in uranyl binding to the Gram negative bacterium Pseudomonas fluorescens from pH 3 to pH 8. Throughout this pH-range, EXAFS spectra can be described primarily in terms of coordination of carboxylic groups to uranyl. U-C distances characteristic of 4-, 5- and 8- membered rings were observed, as well as the possibility of phosphato groups. Both shell-by-shell fits and principle component analyses indicate that the functional groups involved in binding of uranyl to the cell surface do not vary systematically across the pH range investigated. This result contrasts with EXAFS results of uranyl sorbed to Gram positive bacteria, and suggests an important role for long-chain carboxylate-terminated membrane functional groups in binding uranyl.

  6. Cracks and nanodroplets produced on tungsten surface samples by dense plasma jets

    Science.gov (United States)

    Ticoş, C. M.; Galaţanu, M.; Galaţanu, A.; Luculescu, C.; Scurtu, A.; Udrea, N.; Ticoş, D.; Dumitru, M.

    2018-03-01

    Small samples of 12.5 mm in diameter made from pure tungsten were exposed to a dense plasma jet produced by a coaxial plasma gun operated at 2 kJ. The surface of the samples was analyzed using a scanning electron microscope (SEM) before and after applying consecutive plasma shots. Cracks and craters were produced in the surface due to surface tensions during plasma heating. Nanodroplets and micron size droplets could be observed on the samples surface. An energy-dispersive spectroscopy (EDS) analysis revealed that the composition of these droplets coincided with that of the gun electrode material. Four types of samples were prepared by spark plasma sintering from powders with the average particle size ranging from 70 nanometers up to 80 μm. The plasma power load to the sample surface was estimated to be ≈4.7 MJ m-2 s-1/2 per shot. The electron temperature and density in the plasma jet had peak values 17 eV and 1.6 × 1022 m-3, respectively.

  7. Chromate Adsorption on Selected Soil Minerals: Surface Complexation Modeling Coupled with Spectroscopic Investigation.

    Czech Academy of Sciences Publication Activity Database

    Veselská, V.; Fajgar, Radek; Číhalová, S.; Bolanz, R.M.; Göttlicher, J.; Steininger, R.; Siddique, J.A.; Komárek, M.

    2016-01-01

    Roč. 318, NOV 15 (2016), s. 433-442 ISSN 0304-3894 Institutional support: RVO:67985858 Keywords : surface complexation modeling * chromate * soil minerals Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.065, year: 2016

  8. Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective

    National Research Council Canada - National Science Library

    Aric G Newton; Jin-Yong Lee; Kideok D Kwon

    2017-01-01

    The edges of montmorillonite (MMT) react strongly with metals and organic matter, but the atomic structure of the edge and its surface complexes are not unambiguous since the experimental isolation of the edge is challenging...

  9. May 2012 Groundwater and Surface Water Sampling at the Rio Blanco, Colorado, Site (Data Validation Package)

    Energy Technology Data Exchange (ETDEWEB)

    Hutton, Rick [S.M. Stoller Corporation, Broomfield, CO (United States)

    2012-12-01

    Annual sampling was conducted at the Rio Blanco, Colorado, site for the Long-Term Hydrologic Monitoring Program May 9-10, 2012, to monitor groundwater and surface water for potential radionuclide contamination. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for the U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated). A duplicate sample was collected from location Johnson Artesian WL. Samples were analyzed for gamma-emitting radionuclides by high-resolution gamma spectrometry and for tritium using the conventional and enrichment methods. Results of this monitoring at the Rio Blanco site demonstrate that groundwater and surface water outside the site boundaries have not been affected by project-related contaminants.

  10. Determination of B-complex vitamins in pharmaceutical formulations by surface-enhanced Raman spectroscopy.

    Science.gov (United States)

    Junior, Benedito Roberto Alvarenga; Soares, Frederico Luis Felipe; Ardila, Jorge Armando; Durango, Luis Guillermo Cuadrado; Forim, Moacir Rossi; Carneiro, Renato Lajarim

    2018-01-05

    The aim of this work was to quantify B-complex vitamins in pharmaceutical samples by surface enhanced Raman spectroscopy technique using gold colloid substrate. Synthesis of gold nanoparticles was performed according to an adapted Turkevich method. Initial essays were able to suggest the orientation of molecules on gold nanoparticles surface. Central Composite design was performed to obtain the highest SERS signal for nicotinamide and riboflavin. The evaluated parameters in the experimental design were volume of AuNPs, concentration of vitamins and sodium chloride concentration. The best condition for nicotinamide was NaCl 2.3×10-3molL-1 and 700μL of AuNPs colloid and this same condition showed to be adequate to quantify thiamine. The experimental design for riboflavin shows the best condition at NaCl 1.15×10-2molL-1 and 2.8mL of AuNPs colloid. It was possible to quantify thiamine and nicotinamide in presence of others vitamins and excipients in two solid multivitamin formulations using the standard addition procedure. The standard addition curve presented a R2 higher than 0.96 for both nicotinamide and thiamine, at orders of magnitude 10-7 and 10-8molL-1, respectively. The nicotinamide content in a cosmetic gel sample was also quantified by direct analysis presenting R2 0.98. The t-student test presented no significant difference regarding HPLC method. Despite the experimental design performed for riboflavin, it was not possible its quantification in the commercial samples. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Determination of B-complex vitamins in pharmaceutical formulations by surface-enhanced Raman spectroscopy

    Science.gov (United States)

    Junior, Benedito Roberto Alvarenga; Soares, Frederico Luis Felipe; Ardila, Jorge Armando; Durango, Luis Guillermo Cuadrado; Forim, Moacir Rossi; Carneiro, Renato Lajarim

    2018-01-01

    The aim of this work was to quantify B-complex vitamins in pharmaceutical samples by surface enhanced Raman spectroscopy technique using gold colloid substrate. Synthesis of gold nanoparticles was performed according to an adapted Turkevich method. Initial essays were able to suggest the orientation of molecules on gold nanoparticles surface. Central Composite design was performed to obtain the highest SERS signal for nicotinamide and riboflavin. The evaluated parameters in the experimental design were volume of AuNPs, concentration of vitamins and sodium chloride concentration. The best condition for nicotinamide was NaCl 2.3 × 10- 3 mol L- 1 and 700 μL of AuNPs colloid and this same condition showed to be adequate to quantify thiamine. The experimental design for riboflavin shows the best condition at NaCl 1.15 × 10- 2 mol L- 1 and 2.8 mL of AuNPs colloid. It was possible to quantify thiamine and nicotinamide in presence of others vitamins and excipients in two solid multivitamin formulations using the standard addition procedure. The standard addition curve presented a R2 higher than 0.96 for both nicotinamide and thiamine, at orders of magnitude 10- 7 and 10- 8 mol L- 1, respectively. The nicotinamide content in a cosmetic gel sample was also quantified by direct analysis presenting R2 0.98. The t-student test presented no significant difference regarding HPLC method. Despite the experimental design performed for riboflavin, it was not possible its quantification in the commercial samples.

  12. Incorporating Complex Sample Design Effects When Only Final Survey Weights are Available.

    Science.gov (United States)

    West, Brady T; McCabe, Sean Esteban

    2012-10-01

    This article considers the situation that arises when a survey data producer has collected data from a sample with a complex design (possibly featuring stratification of the population, cluster sampling, and / or unequal probabilities of selection), and for various reasons only provides secondary analysts of those survey data with a final survey weight for each respondent and "average" design effects for survey estimates computed from the data. In general, these "average" design effects, presumably computed by the data producer in a way that fully accounts for all of the complex sampling features, already incorporate possible increases in sampling variance due to the use of the survey weights in estimation. The secondary analyst of the survey data who then 1) uses the provided information to compute weighted estimates, 2) computes design-based standard errors reflecting variance in the weights (using Taylor Series Linearization, for example), and 3) inflates the estimated variances using the "average" design effects provided is applying a "double" adjustment to the standard errors for the effect of weighting on the variance estimates, leading to overly conservative inferences. We propose a simple method for preventing this problem, and provide a Stata program for applying appropriate adjustments to variance estimates in this situation. We illustrate two applications of the method to survey data from the Monitoring the Future (MTF) study, and conclude with suggested directions for future research in this area.

  13. Evaluation of a New Environmental Sampling Protocol for Detection of Human Norovirus on Inanimate Surfaces

    Science.gov (United States)

    Lee, David; Treffiletti, Aimee; Hrsak, Mario; Shugart, Jill; Vinjé, Jan

    2015-01-01

    Inanimate surfaces are regarded as key vehicles for the spread of human norovirus during outbreaks. ISO method 15216 involves the use of cotton swabs for environmental sampling from food surfaces and fomites for the detection of norovirus genogroup I (GI) and GII. We evaluated the effects of the virus drying time (1, 8, 24, or 48 h), swab material (cotton, polyester, rayon, macrofoam, or an antistatic wipe), surface (stainless steel or a toilet seat), and area of the swabbed surface (25.8 cm2 to 645.0 cm2) on the recovery of human norovirus. Macrofoam swabs produced the highest rate of recovery of norovirus from surfaces as large as 645 cm2. The rates of recovery ranged from 2.2 to 36.0% for virus seeded on stainless-steel coupons (645.0 cm2) to 1.2 to 33.6% for toilet seat surfaces (700 cm2), with detection limits of 3.5 log10 and 4.0 log10 RNA copies. We used macrofoam swabs to collect environmental samples from several case cabins and common areas of a cruise ship where passengers had reported viral gastroenteritis symptoms. Seventeen (18.5%) of 92 samples tested positive for norovirus GII, and 4 samples could be sequenced and had identical GII.1 sequences. The viral loads of the swab samples from the cabins of the sick passengers ranged from 80 to 31,217 RNA copies, compared with 16 to 113 RNA copies for swab samples from public spaces. In conclusion, our swab protocol for norovirus may be a useful tool for outbreak investigations when no clinical samples are available to confirm the etiology. PMID:26116675

  14. Visual Assessment of Surface Fuel Loads Does Not Align with Destructively Sampled Surface Fuels

    Directory of Open Access Journals (Sweden)

    Sarah C. McColl-Gausden

    2017-10-01

    Full Text Available Fuel load and structure are fundamental drivers of fire behaviour. Accurate data is required for managers and researchers to better understand our ability to alter fire risk. While there are many ways to quantify fuel, visual assessment methods are generally considered the most efficient. Visual hazard assessments are commonly used by managers, government agencies and consultants to provide a fuel hazard score or rating but not a quantity of fuel. Many systems attempt to convert the hazard score or rating to a fuel load for use in fire behaviour models. Here we investigate whether the conversion table in the widely used Overall Fuel Hazard Guide (OFHG matches destructively sampled fuel loads from 116 sites across five forest types. We specifically examine whether there are quantifiable differences that can be attributed to forest type. We found there is overlap between the two methods for low, moderate and high hazard categories, however for the very high and extreme hazard categories, visual assessment overestimated fuel load in four of the five forest types. Using a commonly applied fire behaviour model, we found that the overestimation of fuel load in very high and extreme hazard categories leads to an overestimation of fire behavior in these hazard categories.

  15. Surface AFM microscopy of unworn and worn samples of silicone hydrogel contact lenses.

    Science.gov (United States)

    González-Méijome, J M; López-Alemany, A; Almeida, J B; Parafita, M A

    2009-01-01

    To evaluate the qualitative and quantitative topographic changes in the surface of worn contact lenses (CLs) of different materials using atomic force microscopy (AFM). The topography of five different CL materials was evaluated with AFM over a surface of 25 microm(2) according to previously published experimental setup. Average roughness (R(a)) and root mean square (Rms) values were obtained for unworn and worn samples. The R(a) value increased for balafilcon A (11.62-13.68 nm for unworn and worn samples, respectively), lotrafilcon A (3.67-15.01 nm for unworn and worn samples, respectively), lotrafilcon B (4.08-8.42 nm for unworn and worn samples, respectively), galyfilcon A (2.81-14.6 nm for unworn and worn samples, respectively), and comfilcon A (2.87-4.63 nm for unworn and worn samples, respectively). Differences were statistically significant for all lenses except Rms and R(a) for comfilcon A, and R(a) parameter for balafilcon A (p > 0.05). The least relative increase was observed for some balafilcon A samples and for some of these samples the roughness decreased after the lenses had been worn. The changes in surface roughness between unworn and worn lenses are different for different silicone-hydrogel materials. Overall all CLs increased the degree of surface roughness after being worn, even for very short periods of time. However, for samples of balafilcon A, roughness increases at a lower extent or even can decrease as compared to unworn samples of the same material due to filling of the macropores. (c) 2008 Wiley Periodicals, Inc.

  16. Surface-Enhanced Raman Scattering of the Complexes of Silver with Adenine and dAMP

    OpenAIRE

    Otto, Cornelis; Hoeben, F.P.; Hoeben, F.P.; Greve, Jan

    1991-01-01

    The behaviour of adenine and 2'-deoxyadenosine-5'-monophosphate (dAMP) at positive surface potentials of a silver working electrode was investigated using surface-enhanced Raman scattering (SERS). The use of positive potentials in the presence of adenine or dAMP leads to a rapid accumulation of an intense spectrum. It is proposed that complexes of adenine (dAMP) with silver generate the observed spectra. Adenine and dAMP can be distinguished spectroscopically due to various different complexe...

  17. Laboratory Studies on Surface Sampling of Bacillus anthracis Contamination: Summary, Gaps, and Recommendations

    Energy Technology Data Exchange (ETDEWEB)

    Piepel, Gregory F.; Amidan, Brett G.; Hu, Rebecca

    2011-11-28

    This report summarizes previous laboratory studies to characterize the performance of methods for collecting, storing/transporting, processing, and analyzing samples from surfaces contaminated by Bacillus anthracis or related surrogates. The focus is on plate culture and count estimates of surface contamination for swab, wipe, and vacuum samples of porous and nonporous surfaces. Summaries of the previous studies and their results were assessed to identify gaps in information needed as inputs to calculate key parameters critical to risk management in biothreat incidents. One key parameter is the number of samples needed to make characterization or clearance decisions with specified statistical confidence. Other key parameters include the ability to calculate, following contamination incidents, the (1) estimates of Bacillus anthracis contamination, as well as the bias and uncertainties in the estimates, and (2) confidence in characterization and clearance decisions for contaminated or decontaminated buildings. Gaps in knowledge and understanding identified during the summary of the studies are discussed and recommendations are given for future studies.

  18. Novel field sampling procedure for the determination of methiocarb residues in surface waters from rice fields.

    Science.gov (United States)

    Primus, T M; Kohler, D J; Avery, M; Bolich, P; Way, M O; Johnston, J J

    2001-12-01

    Methiocarb was extracted from surface water samples collected at experimental rice field sites in Louisiana and Texas. The sampling system consisted of a single-stage 90-mm Empore extraction disk unit equipped with a battery-powered vacuum pump. After extraction, the C-18 extraction disks were stored in an inert atmosphere at -10 degrees C and shipped overnight to the laboratory. The disks were extracted with methanol and the extracts analyzed by reversed-phase high-performance liquid chromatography with a methanol/water mobile phase. Methiocarb was detected by ultraviolet absorption at 223 nm and quantified with the use of calibration standards. Recoveries from control surface water samples fortified at 5.0, 10, 50, and 100 ng/mL methiocarb averaged 92 +/- 7%. A method limit of detection for methiocarb in rice field surface water was estimated to be 0.23 ng/mL at 223 nm.

  19. Identification of Uranyl Surface Complexes an Ferrihydrite: Advanced EXAFS Data Analysis and CD-MUSIC Modeling

    NARCIS (Netherlands)

    Rossberg, A.; Ulrich, K.U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A.C.

    2009-01-01

    Previous spectroscopic research suggested that uranium(VI) adsorption to iron oxides is dominated by ternary uranyl-carbonato surface complexes across an unexpectedly wide pH range. Formation of such complexes would have a significant impact on the sorption behavior and mobility of uranium in

  20. New technique to take samples from environmental surfaces using flocked nylon swabs.

    Science.gov (United States)

    Hedin, G; Rynbäck, J; Loré, B

    2010-08-01

    Environmental surfaces near infected and/or colonised patients in hospitals are commonly contaminated with potentially pathogenic micro-organisms. At present, however, there is no standardised method for taking samples from surfaces in order to perform quantitative cultures. Usually contact plates or swabs are used, but these methods may give different results. The recovery rate of traditional swabbing, e.g. cotton or rayon, is poor. With a new type of swab utilising flocked nylon, the recovery may be enhanced up to three times compared with a rayon swab. In this study, we inoculated reference strains of Staphylococcus aureus and Enterococcus hirae onto a bedside table and took samples 1h later when inocula were dry. Sequential samples were taken from the same surface. A new sampling technique using two sequential nylon swabs for each sample was validated. The efficiency of the sampling, percentage recovery of the inoculum and the variation of culture results obtained from repeated experiments are described. Enhanced efficiency and higher recovery of inoculum were demonstrated using two sequential flocked nylon swabs for sampling. Copyright 2010 The Hospital Infection Society. Published by Elsevier Ltd. All rights reserved.

  1. Effects of Spatial Sampling Interval on Roughness Parameters and Microwave Backscatter over Agricultural Soil Surfaces

    Directory of Open Access Journals (Sweden)

    Matías Ernesto Barber

    2016-06-01

    Full Text Available The spatial sampling interval, as related to the ability to digitize a soil profile with a certain number of features per unit length, depends on the profiling technique itself. From a variety of profiling techniques, roughness parameters are estimated at different sampling intervals. Since soil profiles have continuous spectral components, it is clear that roughness parameters are influenced by the sampling interval of the measurement device employed. In this work, we contributed to answer which sampling interval the profiles needed to be measured at to accurately account for the microwave response of agricultural surfaces. For this purpose, a 2-D laser profiler was built and used to measure surface soil roughness at field scale over agricultural sites in Argentina. Sampling intervals ranged from large (50 mm to small ones (1 mm, with several intermediate values. Large- and intermediate-sampling-interval profiles were synthetically derived from nominal, 1 mm ones. With these data, the effect of sampling-interval-dependent roughness parameters on backscatter response was assessed using the theoretical backscatter model IEM2M. Simulations demonstrated that variations of roughness parameters depended on the working wavelength and was less important at L-band than at C- or X-band. In any case, an underestimation of the backscattering coefficient of about 1-4 dB was observed at larger sampling intervals. As a general rule a sampling interval of 15 mm can be recommended for L-band and 5 mm for C-band.

  2. Rapid Surface Sampling and Archival Record (RSSAR) system. Final report, October 1995--May 1997

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-12-31

    This report describes the results of Phase 2 efforts to develop a Rapid Surface Sampling and Archival Record (RSSAR) System for the detection of semivolatile organic contaminants on concrete, transite, and metal surfaces. The characterization of equipment and building surfaces for the presence of contaminants as part of building decontamination and decommissioning activities is an immensely large task of concern to both government and industry. Because of the high cost of hazardous waste disposal, old, contaminated buildings cannot simply be demolished and scrapped. Contaminated and clean materials must be clearly identified and segregated so that the clean material can be recycled or reused, if possible, or disposed of more cheaply as nonhazardous waste. DOE has a number of sites requiring surface characterization. These sites are large, contain very heterogeneous patterns of contamination (requiring high sampling density), and will thus necessitate an enormous number of samples to be taken and analyzed. Characterization of building and equipment surfaces will be needed during initial investigations, during cleanup operations, and during the final confirmation process, increasing the total number of samples well beyond that needed for initial characterization. This multiplicity of information places a premium on the ability to handle and track data as efficiently as possible.

  3. Direct observation of surface reconstruction and termination on a complex metal oxide catalyst by electron microscopy

    KAUST Repository

    Zhu, Yihan

    2012-03-19

    On the surface: The surface reconstruction of an MoVTeO complex metal oxide catalyst was observed directly by various electron microscopic techniques and the results explain the puzzling catalytic behavior. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. VARIABLE BOUND-SITE CHARGING CONTRIBUTIONS TO SURFACE COMPLEXATION MASS ACTION EXPRESSIONS

    Science.gov (United States)

    One and two pK models of surface complexation reactions between reactive surface sites (>SOH) and the proton (H+) use mass action expressions of the form: Ka={[>SOHn-1z-1]g>SOH(0-1)aH+EXP(-xeY/kT)}/{[>SOHnz]g>SOH(n)} where Ka=the acidity constant, [ ]=reactive species concentrati...

  5. Benthic foraminiferal census data from Mobile Bay, Alabama--counts of surface samples and box cores

    Science.gov (United States)

    Richwine, Kathryn A.; Osterman, Lisa E.

    2012-01-01

    A study was undertaken in order to understand recent environmental change in Mobile Bay, Alabama. For this study a series of surface sediment and box core samples was collected. The surface benthic foraminiferal data provide the modern baseline conditions of the bay and can be used as a reference for changing paleoenvironmental parameters recorded in the box cores. The 14 sampling locations were chosen in the bay to cover the wide diversity of fluvial and marine-influenced environments on both sides of the shipping channel.

  6. Surface complexation modeling of neptunium(V) sorption to lepidocrocite (γ-FeOOH)

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Chunli [China Institute of Atomic Energy, Beijing (China). Radiochemistry Div.; Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Chemical Sciences Div.; Powell, Brian A. [Clemson Univ., Anderson, SC (United States). Dept. of Environmental Engineering and Earth Sciences; Zhang, Shengdong [China Institute of Atomic Energy, Beijing (China). Radiochemistry Div.; Rao, Linfeng [Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Chemical Sciences Div.

    2015-07-01

    Lepidocrocite (γ-FeOOH), an important iron-bearing mineral found to exist with a relatively high abundance in the soils of the Chinese nuclear test sites, has rarely been studied for its sorption of transuranic elements from the nuclear wastes. This work develops a quantitative surface complexation model describing the sorption and speciation of Np(V) on synthetic lepidocrocite (γ-FeOOH). Batch sorption experiments on γ-FeOOH were performed under a range of conditions (25 C, 0.1 M NaClO{sub 4}, pH=4-11, 5 μM Np(V), and atmospheric conditions). The Diffuse Layer Model (DLM) was applied to describe the surface-complexation reaction. The data were best-fitted with a single surface-complexation reaction, (≡XOH + NpO{sub 2}{sup +} = XONpO{sub 2}{sup 0} + H{sup +}) that occurred at the lepidocrocite/water interface to form an inner-sphere Np(V) complex with lepidocrocite. The results are complemented by the NpL{sub III}-edge EXAFS data that show that Np(V) was absorbed on γ-FeOOH as monomeric neptunyl ions, with no observations of multinuclear surface complexes or surface precipitates. A prominent peak at ∝3 Aa in the EXAFS Fourier Transform spectra can be attributed to a Np-Fe scattering path, consistent with the formation of an inner sphere Np(V)-lepidocrocite surface complex. Formation of aqueous NpO{sub 2}(CO{sub 3}){sub x}{sup 1-2x} complexes prevents Np(V) sorption at higher pH values but it is unclear if ternary lepidocrocite-Np-carbonate complexes may also form. These data indicate that there are subtle differences in Np(V) interactions with hematite, goethite, and lepidocrocite which is likely a manifestation of the differences in surface reactivity of the three minerals.

  7. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva

    2016-08-15

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  8. Differential topology of complex surfaces elliptic surfaces with p g=1 smooth classification

    CERN Document Server

    Morgan, John W

    1993-01-01

    This book is about the smooth classification of a certain class of algebraicsurfaces, namely regular elliptic surfaces of geometric genus one, i.e. elliptic surfaces with b1 = 0 and b2+ = 3. The authors give a complete classification of these surfaces up to diffeomorphism. They achieve this result by partially computing one of Donalson's polynomial invariants. The computation is carried out using techniques from algebraic geometry. In these computations both thebasic facts about the Donaldson invariants and the relationship of the moduli space of ASD connections with the moduli space of stable bundles are assumed known. Some familiarity with the basic facts of the theory of moduliof sheaves and bundles on a surface is also assumed. This work gives a good and fairly comprehensive indication of how the methods of algebraic geometry can be used to compute Donaldson invariants.

  9. Control capacity and a random sampling method in exploring controllability of complex networks.

    Science.gov (United States)

    Jia, Tao; Barabási, Albert-László

    2013-01-01

    Controlling complex systems is a fundamental challenge of network science. Recent advances indicate that control over the system can be achieved through a minimum driver node set (MDS). The existence of multiple MDS's suggests that nodes do not participate in control equally, prompting us to quantify their participations. Here we introduce control capacity quantifying the likelihood that a node is a driver node. To efficiently measure this quantity, we develop a random sampling algorithm. This algorithm not only provides a statistical estimate of the control capacity, but also bridges the gap between multiple microscopic control configurations and macroscopic properties of the network under control. We demonstrate that the possibility of being a driver node decreases with a node's in-degree and is independent of its out-degree. Given the inherent multiplicity of MDS's, our findings offer tools to explore control in various complex systems.

  10. Cell surface expression and function of the macromolecular C1 complex on the surface of human monocytes

    Directory of Open Access Journals (Sweden)

    Kinga K Hosszu

    2012-03-01

    Full Text Available The synthesis of the subunits of the C1 complex (C1q, C1s, C1r, and its regulator C1 inhibitor (C1-Inh by human monocytes has been previously established. However, surface expression of these molecules by monocytes has not been shown. Using flow cytometry and antigen-capture ELISA, we show here for the first time that, in addition to C1q, PB monocytes and the monocyte-derived U937 cells express C1s and C1r, as well as Factor B and C1-Inh on their surface. C1s and C1r immunoprecipitated with C1q, suggesting that at least some of the C1q on these cells is part of the C1 complex. Furthermore, the C1 complex on U937 cells was able to trigger complement activation via the classical pathway. The presence of C1-Inh may ensure that an unwarranted autoactivation of the C1 complex does not take place. Since C1-Inh closely monitors the activation of the C1 complex in a sterile or infectious inflammatory environment, further elucidation of the role of C1 complex is crucial to dissect its function in monocyte, DC and T cell activities, and its implications in host defense and tolerance.

  11. Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

    Science.gov (United States)

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

    2016-08-01

    Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al., Nano Lett. 15, 8044-8048 (2015)] and is here extended for its application to covalent, complex molecules and large adsorbates on surfaces. The employed automatically constructed delocalized internal coordinates are similar to molecular vibrations, which enhances the generation of chemically meaningful trial structures. By introducing flexible constraints and local translation and rotation of independent geometrical subunits, we enable the use of this method for molecules adsorbed on surfaces and interfaces. For two test systems, trans-β-ionylideneacetic acid adsorbed on a Au(111) surface and methane adsorbed on a Ag(111) surface, we obtain superior performance of the method compared to standard optimization moves based on Cartesian coordinates.

  12. Multifunctionality of organometallic quinonoid metal complexes: surface chemistry, coordination polymers, and catalysts.

    Science.gov (United States)

    Kim, Sang Bok; Pike, Robert D; Sweigart, Dwight A

    2013-11-19

    Quinonoid metal complexes have potential applications in surface chemistry, coordination polymers, and catalysts. Although quinonoid manganese tricarbonyl complexes have been used as secondary building units (SBUs) in the formation of novel metal-organometallic coordination networks and polymers, the potentially wider applications of these versatile linkers have not yet been recognized. In this Account, we focus on these diverse new applications of quinonoid metal complexes, and report on the variety of quinonoid metal complexes that we have synthesized. Through the use of [(η(6)-hydroquinone)Mn(CO)3](+), we are able to modify the surface of Fe3O4 and FePt nanoparticles (NPs). This process occurs either by the replacement of oleylamine with neutral [(η(5)-semiquinone)Mn(CO)3] at the NP surface, or by the binding of anionic [(η(4)-quinone)Mn(CO)3](-) upon further deprotonation of [(η(5)-semiquinone)Mn(CO)3] at the NP surface. We have demonstrated chemistry at the intersection of surface-modified NPs and coordination polymers through the growth of organometallic coordination polymers onto the surface modified Fe3O4 NPs. The resulting magnetic NP/organometallic coordination polymer hybrid material exhibited both the unique superparamagnetic behavior associated with Fe3O4 NPs and the paramagnetism attributable to the metal nodes, depending upon the magnetic range examined. By the use of functionalized [(η(5)-semiquinone)Mn(CO)3] complexes, we attained the formation of an organometallic monolayer on the surface of highly ordered pyrolitic graphite (HOPG). The resulting organometallic monolayer was not simply a random array of manganese atoms on the surface, but rather consisted of an alternating "up and down" spatial arrangement of Mn atoms extending from the HOPG surface due to hydrogen bonding of the quinonoid complexes. We also showed that the topology of metal atoms on the surface could be controlled through the use of quinonoid metal complexes. A quinonoid

  13. Processing a Complex Architectural Sampling with Meshlab: the Case of Piazza della Signoria

    Science.gov (United States)

    Callieri, M.; Cignoni, P.; Dellepiane, M.; Ranzuglia, G.; Scopigno, R.

    2011-09-01

    The paper presents a recent 3D scanning project performed with long range scanning technology showing how a complex sampled dataset can be processed with the features available in MeshLab, an open source tool. MeshLab is an open source mesh processing system. It is a portable and extensible system aimed to help the processing of the typical not-so-small unstructured models that arise in 3D scanning, providing a set of tools for editing, cleaning, processing, inspecting, rendering and converting meshes. The MeshLab system started in late 2005 as a part of a university course, and considerably evolved since then thanks to the effort of the Visual Computing Lab and of the support of several funded EC projects. MeshLab gained so far an excellent visibility and distribution, with several thousands downloads every month, and a continuous evolution. The aim of this scanning campaign was to sample the façades of the buildings located in Piazza della Signoria (Florence, Italy). This digital 3D model was required, in the framework of a Regional Project, as a basic background model to present a complex set of images using a virtual navigation metaphor (following the PhotoSynth approach). Processing of complex dataset, such as the ones produced by long range scanners, often requires specialized, difficult to use and costly software packages. We show in the paper how it is possible to process this kind of data inside an open source tool, thanks to the many new features recently introduced in MeshLab for the management of large sets of sampled point.

  14. Determination of the complex refractive index segments of turbid sample with multispectral spatially modulated structured light and models approximation

    Science.gov (United States)

    Meitav, Omri; Shaul, Oren; Abookasis, David

    2017-09-01

    Spectral data enabling the derivation of a biological tissue sample's complex refractive index (CRI) can provide a range of valuable information in the clinical and research contexts. Specifically, changes in the CRI reflect alterations in tissue morphology and chemical composition, enabling its use as an optical marker during diagnosis and treatment. In the present work, we report a method for estimating the real and imaginary parts of the CRI of a biological sample using Kramers-Kronig (KK) relations in the spatial frequency domain. In this method, phase-shifted sinusoidal patterns at single high spatial frequency are serially projected onto the sample surface at different near-infrared wavelengths while a camera mounted normal to the sample surface acquires the reflected diffuse light. In the offline analysis pipeline, recorded images at each wavelength are converted to spatial phase maps using KK analysis and are then calibrated against phase-models derived from diffusion approximation. The amplitude of the reflected light, together with phase data, is then introduced into Fresnel equations to resolve both real and imaginary segments of the CRI at each wavelength. The technique was validated in tissue-mimicking phantoms with known optical parameters and in mouse models of ischemic injury and heat stress. Experimental data obtained indicate variations in the CRI among brain tissue suffering from injury. CRI fluctuations correlated with alterations in the scattering and absorption coefficients of the injured tissue are demonstrated. This technique for deriving dynamic changes in the CRI of tissue may be further developed as a clinical diagnostic tool and for biomedical research applications. To the best of our knowledge, this is the first report of the estimation of the spectral CRI of a mouse head following injury obtained in the spatial frequency domain.

  15. Blastocystis surface antigen is stable in chemically preserved stool samples for at least 1 year.

    Science.gov (United States)

    Gould, Rick; Boorom, Kenneth

    2013-07-01

    Blastocystis spp. refer to a group of prevalent enteric protists found in humans and animals. Detection of Blastocystis spp. in fecal samples is often performed by clinicians with direct microscopy, which provides low sensitivity, or with culture and polymerase chain reaction testing, a method which is problematic when used with formalin-preserved stool samples. Prior study of Blastocystis and other enteric protists suggests that immunofluorescence antibody (IFA) stain could provide sensitivity and compatibility with formalin, but no information is available on the longevity of Blastocystis sp.'s surface antigens in formalin. We collected fecal samples from animals at a country fair held in the summer of 2009 in Oregon, USA. Samples were tested for the presence of Blastocystis infection using an IFA stain shortly after collection, and again after 1 year, with samples stored refrigerated at 4-8 °C. Most samples collected from steer, pigs, and goats were found to be Blastocystis positive. All fecal samples that were Blastocystis positive initially remained positive after 1 year. Blastocystis-negative samples remained negative. Minimal degradation was observed in stained slides. Blastocystis surface antigens detected by a polyclonal stain remained stable in formalin for a period of at least 1 year.

  16. [Simulation on design-based and model-based methods in descriptive analysis of complex samples].

    Science.gov (United States)

    Li, Yichong; Yu, Shicheng; Zhao, Yinjun; Jiang, Yong; Wang, Limin; Zhang, Mei; Jiang, Wei; Bao, Heling; Zhou, Maigeng; Jiang, Bo

    2015-01-01

    To compare design-based and model-based methods in descriptive analysis of complex sample. A total of 1 000 samples were selected and a multistage random sampling design was used in the analysis of the 2010 China chronic disease and risk factors surveillance. For each simulated sample, cases with probability proportional age were randomly deleted so that sample age structure was deviated systematically from that of the target population. Mean systolic blood pressure (SBP) and prevalence of raised blood pressure, as well as their 95% confidence intervals (95%CI) were determined using design-based and model-based methods (routine method and multi-level model). For estimators generated from those 3 methods, mean squared error(MSE) was computed to evaluate their validity. To compare performance of statistical inference of these methods, the probability of 95%CI covering the true parameter(mean SBP and raised blood pressure prevalence of the population) was used. MSE of mean estimator for routine method, design-based analysis and multilevel model was 6.41, 1.38, and 5.86, respectively; and the probability of 95%CI covering the true parameter was 24.7%, 97.5% and 84.3%, respectively. The routine method and multi-level model probably led to an increased probability of type I error in statistical inference. MSE of prevalence estimator was 4.80 for design-based method, which was far lower than those for routine method (20.9) and multilevel model (17.2). Probability of 95%CI covering the true prevalence for routine method was only 29.4%, and 86.4% for multilevel model, both of which were lower than that for design-based method (97.3%). Compared to routine method and multi-level model, design-based method had the best performance both in point estimation and confidence interval construction. Design-based method should be the first choice when doing statistical description of complex samples with a systematically biased sample structure.

  17. Circular dichroism of surface complexes based on quantum dots and azo dye.

    Science.gov (United States)

    Kundelev, Evgeny V; Orlova, Anna O; Maslov, Vladimir G; Baranov, Alexander V; Fedorov, Anatoly V

    2018-03-01

    Chiral properties of surface complexes based on CdSe/ZnS quantum dots (QDs) and 1-(2-pyridylazo)-2-naphthol (PAN) azo dye were investigated by circular dichroism spectroscopy. The use of L-, D-cysteine (Lcys, Dcys) capping ligands allowed us to obtain water-soluble chiral QD-PAN complexes. The characterization of the complexes was performed by UV-vis, FTIR, and CD spectroscopy. Quantum chemical TDDFT calculated CD spectra reproduced the experimentally observed sign patterns, which originate from binding Lcys or Dcys and PAN molecules to the same Zn atom on the QD surface. The resulting complex is characterized by a large circular dichroism in comparison with an ordinary QD chirality induced by cysteine molecules. The pattern of CD signal is the same for Lcys and Dcys ligands in chiral QD-PAN complex. © 2017 Wiley Periodicals, Inc.

  18. USING OF LASER EMISSION FOR ALLOYING SURFACE ALLOYS’ SAMPLES BY TYPE 38XN3MFA

    Directory of Open Access Journals (Sweden)

    V. D. Shelyagin

    2014-09-01

    Full Text Available The process of laser and laser-plasma methods of surface alloying of steel samples is investigated. It si determined that in the absence of cracks the structural state of the doped layer is characterized by the formation of dispersed phases in their uniform distribution, a low density of dislocations without any sharp gradients and low level of internal stresses.

  19. Surface chemical characterization of PM{sub 10} samples by XPS

    Energy Technology Data Exchange (ETDEWEB)

    Atzei, Davide, E-mail: datzei@unica.it [Dipartimento di Scienze Chimiche e Geologiche, Università di Cagliari, Complesso Universitario di Monserrato, S.S. 554 Bivio per Sestu, I-09042 Monserrato, Cagliari (Italy); Fantauzzi, Marzia; Rossi, Antonella [Dipartimento di Scienze Chimiche e Geologiche, Università di Cagliari, Complesso Universitario di Monserrato, S.S. 554 Bivio per Sestu, I-09042 Monserrato, Cagliari (Italy); Fermo, Paola [Dipartimento di Chimica, Università degli Studi Milano, Via Golgi 19, I-20133 Milano (Italy); Piazzalunga, Andrea [Dipartimento di Chimica, Università degli Studi Milano, Via Golgi 19, I-20133 Milano (Italy); Dipartimento di Scienze dell’Ambiente e del territorio, Università degli Studi di Milano-Bicocca, Piazza della Scienza 1, I-20122 Milano (Italy); Valli, Gianluigi; Vecchi, Roberta [Dipartimento di Fisica, Università degli Studi di Milano, via Celoria 16, I-20133 Milano (Italy)

    2014-07-01

    Samples of particulate matter (PM) collected in the city of Milan during wintertime were analyzed by X-ray photoelectron spectroscopy (XPS), thermal optical transmittance (TOT), ionic chromatography (IC) and X-ray fluorescence (XRF) in order to compare quantitative bulk analysis and surface analysis. In particular, the analysis of surface carbon is here presented following a new approach for the C1s curve fitting aiming this work to prove the capability of XPS to discriminate among elemental carbon (EC) and organic carbon (OC) and to quantify the carbon-based compounds that might be present in the PM. Since surface of urban PM is found to be rich in carbon it is important to be able to distinguish between the different species. XPS results indicate that aromatic and aliphatic species are adsorbed on the PM surface. Higher concentrations of (EC) are present in the bulk. Also nitrogen and sulfur were detected on the surfaces and a qualitative and quantitative analysis is provided. Surface concentration of sulfate ion is equal to that found by bulk analysis; moreover surface analysis shows an additional signal due to organic sulfur not detectable by the other methods. Surface appears to be also enriched in nitrogen.

  20. Local surface sampling step estimation for extracting boundaries of planar point clouds

    Science.gov (United States)

    Brie, David; Bombardier, Vincent; Baeteman, Grégory; Bennis, Abdelhamid

    2016-09-01

    This paper presents a new approach to estimate the surface sampling step of planar point clouds acquired by Terrestrial Laser Scanner (TLS) which is varying with the distance to the surface and the angular positions. The local surface sampling step is obtained by doing a first order Taylor expansion of planar point coordinates. Then, it is shown how to use it in Delaunay-based boundary point extraction. The resulting approach, which is implemented in the ModiBuilding software, is applied to two facade point clouds of a building. The first is acquired with a single station and the second with two stations. In both cases, the proposed approach performs very accurately and appears to be robust to the variations of the point cloud density.

  1. Influence of surface topography on the secondary electron yield of clean copper samples.

    Science.gov (United States)

    Hu, Xiao-Chuan; Cao, Meng; Cui, Wan-Zhao

    2016-11-01

    Secondary electron yield (SEY) due to electron impact depends strongly on surface topography. The SEY of copper samples after Ar-ion bombardment is measured in situ in a multifunctional ultrahigh vacuum system. Increasing the ion energy or duration of ion bombardment can even enlarge the SEY, though it is relatively low under moderate bombardment intensity. The results obtained with scanning electron microscopy and atomic force microscopy images demonstrate that many valley structures of original sample surfaces can be smoothed due to ion bombardment, but more hill structures are generated with stronger bombardment intensity. With increasing the surface roughness in the observed range, the maximum SEY decreases from 1.2 to 1.07 at a surface characterized by valleys, while it again increases to 1.33 at a surface spread with hills. This phenomenon indicates that hill and valley structures are respectively effective in increasing and decreasing the SEY. These obtained results thus provide a comprehensive insight into the surface topography influence on the secondary electron emission characteristics in scanning electron microscopy. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Ranking the Stability of Transition-Metal Complexes by On-Surface Atom Exchange.

    Science.gov (United States)

    Rieger, Alexandra; Schnidrig, Stephan; Probst, Benjamin; Ernst, Karl-Heinz; Wäckerlin, Christian

    2017-12-21

    Surface-adsorbed macrocycles exhibit a number of interesting physical and chemical properties; many of them are determined by their transition-metal centers. The hierarchical exchange of the central metal atom in such surface-adsorbed complexes is demonstrated, specifically in the porphyrin-like macrocycle pyrphyrin adsorbed on Cu(111). Using scanning tunneling microscopy and X-ray photoelectron spectroscopy, we show that Cu as central metal atom is easily exchanged with Ni or Fe atoms supplied in trace amounts to the surface. Atom exchange of Ni centers with Fe atoms also occurs, with moderate yield. These results allow ranking the stability of the surface-adsorbed Cu, Ni, and Fe complexes. The fact that the atom exchange occurs at 423 K shows that surface-adsorbed macrocycles can be surprisingly easily transformed.

  3. Synthesis in situ of gold nanoparticles by a dialkynyl Fischer carbene complex anchored to glass surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bertolino, María Candelaria, E-mail: cbertolino@fcq.unc.edu.ar; Granados, Alejandro Manuel, E-mail: ale@fcq.unc.edu.ar

    2016-10-15

    Highlights: • Fischer carbene 1-W reacts via cycloaddition without Cu(I) with azide terminal surface. • This reaction on the surface is regioselective to internal triple bond of 1-W. • 1-W bound to glass surface produce AuNps in situ fixed to the surface. • This ability is independent of how 1-W is bonded to the surface. • This hybrid surface can be valuable as SERS substrate or in heterogeneous catalysis. - Abstract: In this work we present a detailed study of classic reactions such as “click reaction” and nucleophilic substitution reaction but on glass solid surface (slides). We used different reactive center of a dialkynylalcoxy Fischer carbene complex of tungsten(0) to be anchored to modified glass surface with amine, to obtain aminocarbene, and azide terminal groups. These cycloaddition reaction showed regioselectivity to internal triple bond of dialkynyl Fischer carbene complex without Cu(I) as catalyst. Anyway the carbene anchored was able to act as a reducing agent to produce in situ very stable gold nanoparticles fixed on surface. We showed the characterization of modified glasses by contact angle measurements and XPS. Synthesized nanoparticles were characterized by SEM, XPS, EDS and UV–vis. The modified glasses showed an important enhancement Raman-SERS. This simple, fast and robust method to create a polifunctional and hybrid surfaces can be valuable in a wide range of applications such as Raman-SERS substrates and other optical fields.

  4. Characterizing ion mobility-mass spectrometry conformation space for the analysis of complex biological samples

    Science.gov (United States)

    Fenn, Larissa S.; Kliman, Michal; Mahsut, Ablatt; Zhao, Sophie R.

    2009-01-01

    The conformation space occupied by different classes of biomolecules measured by ion mobility-mass spectrometry (IM-MS) is described for utility in the characterization of complex biological samples. Although the qualitative separation of different classes of biomolecules on the basis of structure or collision cross section is known, there is relatively little quantitative cross-section information available for species apart from peptides. In this report, collision cross sections are measured for a large suite of biologically salient species, including oligonucleotides (n=96), carbohydrates (n=192), and lipids (n=53), which are compared to reported values for peptides (n= 610). In general, signals for each class are highly correlated, and at a given mass, these correlations result in predicted collision cross sections that increase in the order oligonucleotidescarbohydratescarbohydrates. The utility of conformation space analysis in the direct analysis of complex biological samples is described, both in the context of qualitative molecular class identification and in fine structure examination within a class. The latter is demonstrated in IM-MS separations of isobaric oligonucleotides, which are interpreted by molecular dynamics simulations. PMID:19247641

  5. Direct infusion-SIM as fast and robust method for absolute protein quantification in complex samples

    Directory of Open Access Journals (Sweden)

    Christina Looße

    2015-06-01

    Full Text Available Relative and absolute quantification of proteins in biological and clinical samples are common approaches in proteomics. Until now, targeted protein quantification is mainly performed using a combination of HPLC-based peptide separation and selected reaction monitoring on triple quadrupole mass spectrometers. Here, we show for the first time the potential of absolute quantification using a direct infusion strategy combined with single ion monitoring (SIM on a Q Exactive mass spectrometer. By using complex membrane fractions of Escherichia coli, we absolutely quantified the recombinant expressed heterologous human cytochrome P450 monooxygenase 3A4 (CYP3A4 comparing direct infusion-SIM with conventional HPLC-SIM. Direct-infusion SIM revealed only 14.7% (±4.1 (s.e.m. deviation on average, compared to HPLC-SIM and a decreased processing and analysis time of 4.5 min (that could be further decreased to 30 s for a single sample in contrast to 65 min by the LC–MS method. Summarized, our simplified workflow using direct infusion-SIM provides a fast and robust method for quantification of proteins in complex protein mixtures.

  6. Enhanced conformational sampling to visualize a free-energy landscape of protein complex formation.

    Science.gov (United States)

    Iida, Shinji; Nakamura, Haruki; Higo, Junichi

    2016-06-15

    We introduce various, recently developed, generalized ensemble methods, which are useful to sample various molecular configurations emerging in the process of protein-protein or protein-ligand binding. The methods introduced here are those that have been or will be applied to biomolecular binding, where the biomolecules are treated as flexible molecules expressed by an all-atom model in an explicit solvent. Sampling produces an ensemble of conformations (snapshots) that are thermodynamically probable at room temperature. Then, projection of those conformations to an abstract low-dimensional space generates a free-energy landscape. As an example, we show a landscape of homo-dimer formation of an endothelin-1-like molecule computed using a generalized ensemble method. The lowest free-energy cluster at room temperature coincided precisely with the experimentally determined complex structure. Two minor clusters were also found in the landscape, which were largely different from the native complex form. Although those clusters were isolated at room temperature, with rising temperature a pathway emerged linking the lowest and second-lowest free-energy clusters, and a further temperature increment connected all the clusters. This exemplifies that the generalized ensemble method is a powerful tool for computing the free-energy landscape, by which one can discuss the thermodynamic stability of clusters and the temperature dependence of the cluster networks. © 2016 The Author(s).

  7. An Intrinsic Algorithm for Parallel Poisson Disk Sampling on Arbitrary Surfaces.

    Science.gov (United States)

    Ying, Xiang; Xin, Shi-Qing; Sun, Qian; He, Ying

    2013-03-08

    Poisson disk sampling plays an important role in a variety of visual computing, due to its useful statistical property in distribution and the absence of aliasing artifacts. While many effective techniques have been proposed to generate Poisson disk distribution in Euclidean space, relatively few work has been reported to the surface counterpart. This paper presents an intrinsic algorithm for parallel Poisson disk sampling on arbitrary surfaces. We propose a new technique for parallelizing the dart throwing. Rather than the conventional approaches that explicitly partition the spatial domain to generate the samples in parallel, our approach assigns each sample candidate a random and unique priority that is unbiased with regard to the distribution. Hence, multiple threads can process the candidates simultaneously and resolve conflicts by checking the given priority values. It is worth noting that our algorithm is accurate as the generated Poisson disks are uniformly and randomly distributed without bias. Our method is intrinsic in that all the computations are based on the intrinsic metric and are independent of the embedding space. This intrinsic feature allows us to generate Poisson disk distributions on arbitrary surfaces. Furthermore, by manipulating the spatially varying density function, we can obtain adaptive sampling easily.

  8. Shannon sampling and nonlinear dynamics on graphs for representation, regularization and visualization of complex data

    Science.gov (United States)

    Pesenson, M.; Pesenson, I.; McCollum, B.; Byalsky, M.

    2010-07-01

    Data is now produced faster than it can be meaningfully analyzed. Many modern data sets present unprecedented analytical challenges, not merely because of their size but by their inherent complexity and information richness. Large numbers of astronomical objects now have dozens or hundreds of useful parameters describing each one. Traditional color-color plots using a limited number of symbols and some color-coding are clearly inadequate for finding all useful correlations given such large numbers of parameters. To capitalize on the opportunities provided by these data sets one needs to be able to organize, analyze and visualize them in fundamentally new ways. The identification and extraction of useful information in multiparametric, high-dimensional data sets - data mining - is greatly facilitated by finding simpler, that is, lower-dimensional abstract mathematical representations of the data sets that are more amenable to analysis. Dimensionality reduction consists of finding a lower-dimensional representation of high-dimensional data by constructing a set of basis functions that capture patterns intrinsic to a particular state space. Traditional methods of dimension reduction and pattern recognition often fail to work well when performed upon data sets as complex as those that now confront astronomy. We present here our developments of data compression, sampling, nonlinear dimensionality reduction, and clustering, which are important steps in the analysis of large-scale, complex datasets.

  9. Complex PTSD, interpersonal trauma and relational consequences: findings from a treatment-receiving Northern Irish sample.

    Science.gov (United States)

    Dorahy, Martin J; Corry, Mary; Shannon, Maria; Macsherry, Anne; Hamilton, Geraldine; McRobert, Geordie; Elder, Rhonda; Hanna, Donncha

    2009-01-01

    The relationship between PTSD and complex PTSD remains unclear. As well as further addressing this issue, the current study aimed to assess the degree to which DESNOS (complex PTSD) was related to interpersonal trauma and had relational consequences. Eighty one treatment-receiving participants with a history of exposure to the 'Troubles' in Northern Ireland, were assessed on various forms of interpersonal trauma, including exposure to the Troubles, and measures of interpersonal and community connectedness. DESNOS symptom severity was related to childhood sexual abuse and perceived psychological impact of Troubles-related exposure. A lifetime diagnosis of DESNOS was related to childhood Troubles-related experiences, while a current diagnosis of DESNOS was associated with childhood emotional neglect. PTSD avoidance predicted current DESNOS diagnosis and severity. Feeling emotionally disconnected from family and friends (i.e., interpersonal disconnectedness) was related to all three indices of DESNOS (i.e., lifetime diagnosis, current diagnosis and current symptom severity). Sample characteristics (i.e., treatment-receiving) and size may limit the generalizability of findings. Complex PTSD is associated with PTSD but when present should be considered a superordinate diagnosis.

  10. Technical Note: Comparison of storage strategies of sea surface microlayer samples

    Directory of Open Access Journals (Sweden)

    K. Schneider-Zapp

    2013-07-01

    Full Text Available The sea surface microlayer (SML is an important biogeochemical system whose physico-chemical analysis often necessitates some degree of sample storage. However, many SML components degrade with time so the development of optimal storage protocols is paramount. We here briefly review some commonly used treatment and storage protocols. Using freshwater and saline SML samples from a river estuary, we investigated temporal changes in surfactant activity (SA and the absorbance and fluorescence of chromophoric dissolved organic matter (CDOM over four weeks, following selected sample treatment and storage protocols. Some variability in the effectiveness of individual protocols most likely reflects sample provenance. None of the various protocols examined performed any better than dark storage at 4 °C without pre-treatment. We therefore recommend storing samples refrigerated in the dark.

  11. Control of the positional relationship between a sample collection instrument and a surface to be analyzed during a sampling procedure with image analysis

    Science.gov (United States)

    Van Berkel, Gary J.; Kertesz, Vilmos

    2011-08-09

    A system and method utilizes an image analysis approach for controlling the collection instrument-to-surface distance in a sampling system for use, for example, with mass spectrometric detection. Such an approach involves the capturing of an image of the collection instrument or the shadow thereof cast across the surface and the utilization of line average brightness (LAB) techniques to determine the actual distance between the collection instrument and the surface. The actual distance is subsequently compared to a target distance for re-optimization, as necessary, of the collection instrument-to-surface during an automated surface sampling operation.

  12. Surface Sampling Collection and Culture Methods for Escherichia coli in Household Environments with High Fecal Contamination

    Science.gov (United States)

    Kosek, Margaret N.; Schwab, Kellogg J.

    2017-01-01

    Empiric quantification of environmental fecal contamination is an important step toward understanding the impact that water, sanitation, and hygiene interventions have on reducing enteric infections. There is a need to standardize the methods used for surface sampling in field studies that examine fecal contamination in low-income settings. The dry cloth method presented in this manuscript improves upon the more commonly used swabbing technique that has been shown in the literature to have a low sampling efficiency. The recovery efficiency of a dry electrostatic cloth sampling method was evaluated using Escherichia coli and then applied to household surfaces in Iquitos, Peru, where there is high fecal contamination and enteric infection. Side-by-side measurements were taken from various floor locations within a household at the same time over a three-month period to compare for consistency of quantification of E. coli bacteria. The dry cloth sampling method in the laboratory setting showed 105% (95% Confidence Interval: 98%, 113%) E. coli recovery efficiency off of the cloths. The field application demonstrated strong agreement of side-by-side results (Pearson correlation coefficient for dirt surfaces was 0.83 (p < 0.0001) and 0.91 (p < 0.0001) for cement surfaces) and moderate agreement for results between entrance and kitchen samples (Pearson (0.53, p < 0.0001) and weighted Kappa statistic (0.54, p < 0.0001)). Our findings suggest that this method can be utilized in households with high bacterial loads using either continuous (quantitative) or categorical (semi-quantitative) data. The standardization of this low-cost, dry electrostatic cloth sampling method can be used to measure differences between households in intervention and non-intervention arms of randomized trials. PMID:28829392

  13. Biocompatible channels for field-flow fractionation of biological samples: correlation between surface composition and operating performance.

    Science.gov (United States)

    Roda, Barbara; Cioffi, Nicola; Ditaranto, Nicoletta; Zattoni, Andrea; Casolari, Sonia; Melucci, Dora; Reschiglian, Pierluigi; Sabbatini, Luigia; Valentini, Antonio; Zambonin, Pier Giorgio

    2005-02-01

    Biocompatible methods capable of rapid purification and fractionation of analytes from complex natural matrices are increasingly in demand, particularly at the forefront of biotechnological applications. Field-flow fractionation is a separation technique suitable for nano-sized and micro-sized analytes among which bioanalytes are an important family. The objective of this preliminary study is to start a more general approach to field-flow fractionation for bio-samples by investigation of the correlation between channel surface composition and biosample adhesion. For the first time we report on the use of X-ray photoelectron spectroscopy (XPS) to study the surface properties of channels of known performance. By XPS, a polar hydrophobic environment was found on PVC material commonly used as accumulation wall in gravitational field-flow fractionation (GrFFF), which explains the low recovery obtained when GrFFF was used to fractionate a biological sample such as Staphylococcus aureus. An increase in separation performance was obtained first by conditioning the accumulation wall with bovine serum albumin and then by using the ion-beam sputtering technique to cover the GrFFF channel surface with a controlled inert film. XPS analysis was also employed to determine the composition of membranes used in hollow-fiber flow field-flow fractionation (HF FlFFF). The results obtained revealed homogeneous composition along the HF FlFFF channel both before and after its use for fractionation of an intact protein such as ferritin.

  14. Detection of Bacillus anthracis DNA in complex soil and air samples using next-generation sequencing.

    Directory of Open Access Journals (Sweden)

    Nicholas A Be

    Full Text Available Bacillus anthracis is the potentially lethal etiologic agent of anthrax disease, and is a significant concern in the realm of biodefense. One of the cornerstones of an effective biodefense strategy is the ability to detect infectious agents with a high degree of sensitivity and specificity in the context of a complex sample background. The nature of the B. anthracis genome, however, renders specific detection difficult, due to close homology with B. cereus and B. thuringiensis. We therefore elected to determine the efficacy of next-generation sequencing analysis and microarrays for detection of B. anthracis in an environmental background. We applied next-generation sequencing to titrated genome copy numbers of B. anthracis in the presence of background nucleic acid extracted from aerosol and soil samples. We found next-generation sequencing to be capable of detecting as few as 10 genomic equivalents of B. anthracis DNA per nanogram of background nucleic acid. Detection was accomplished by mapping reads to either a defined subset of reference genomes or to the full GenBank database. Moreover, sequence data obtained from B. anthracis could be reliably distinguished from sequence data mapping to either B. cereus or B. thuringiensis. We also demonstrated the efficacy of a microbial census microarray in detecting B. anthracis in the same samples, representing a cost-effective and high-throughput approach, complementary to next-generation sequencing. Our results, in combination with the capacity of sequencing for providing insights into the genomic characteristics of complex and novel organisms, suggest that these platforms should be considered important components of a biosurveillance strategy.

  15. Picogram per liter detections of pyrethroids and organophosphates in surface waters using passive sampling.

    Science.gov (United States)

    Moschet, Christoph; Vermeirssen, Etiënne L M; Seiz, Remo; Pfefferli, Hildegard; Hollender, Juliane

    2014-12-01

    Pyrethroids and organophosphates are among the most toxic insecticides for aquatic organisms, leading to annual-average environmental quality standards (AA-EQS) in the picogram per liter range in surface waters. For monitoring purposes, it is therefore crucial to develop very sensitive analytical methods. Until now, it is very difficult to reach detection limits at or below given AA-EQSs. Here, we present a passive sampling method using silicone rubber (SR) sheets for the sampling of ten pyrethroids and two organophosphates in surface waters. An analytical method was developed, optimized and validated for the extraction of the insecticides from the SR sheets by accelerated solvent extraction followed by clean-up on C18 and silica gel and detection with GC-MS/MS in positive ionization mode. Good precision (50%) was observed for all substances, accuracy was between 66% and 139%. Limits of detection between 6 and 200 pg/L were achieved for all substances in surface waters using average sampling rates for PCBs and PAHs. The lack of substance-specific sampling rates and missing performance reference compounds led to an uncertainty in the concentration estimation of factor three in both directions. In a large field study, comprising 40 environmental samples from nine Swiss rivers, eight out of 12 substances were detected (most frequently: chlorpyrifos, cypermethrin). Most of the estimated organophosphate concentrations were between 0.1 and 1 ng/L, most pyrethroid detections below 0.1 ng/L. Four substances (chlorpyrifos-methyl, cypermethrin, deltamethrin and lambda-cyhalothrin) showed exceedances of their respective AA-EQS in multiple samples, also when the uncertainties in the concentration estimation were considered. As pyrethroid and organophosphate detection by SR passive sampling is very practicable and allows sensitive analysis, it has the potential to become a new tool in the monitoring of non-polar pesticides. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Optimizing the triple-axis spectrometer PANDA at the MLZ for small samples and complex sample environment conditions

    Science.gov (United States)

    Utschick, C.; Skoulatos, M.; Schneidewind, A.; Böni, P.

    2016-11-01

    The cold-neutron triple-axis spectrometer PANDA at the neutron source FRM II has been serving an international user community studying condensed matter physics problems. We report on a new setup, improving the signal-to-noise ratio for small samples and pressure cell setups. Analytical and numerical Monte Carlo methods are used for the optimization of elliptic and parabolic focusing guides. They are placed between the monochromator and sample positions, and the flux at the sample is compared to the one achieved by standard monochromator focusing techniques. A 25 times smaller spot size is achieved, associated with a factor of 2 increased intensity, within the same divergence limits, ± 2 ° . This optional neutron focusing guide shall establish a top-class spectrometer for studying novel exotic properties of matter in combination with more stringent sample environment conditions such as extreme pressures associated with small sample sizes.

  17. Mycobacterium tuberculosis complex detected by modified fluorescent in situ hybridization in lymph nodes of clinical samples.

    Science.gov (United States)

    Rodriguez-Nuñez, Juan; Avelar, Francisco J; Marquez, Francisco; Rivas-Santiago, Bruno; Quiñones, Cesar; Guerrero-Barrera, Alma L

    2012-01-12

    Lymph node tuberculosis (TB) is the leading cause of extrapulmonary tuberculosis and is the most frequently identified type in Aguascalientes, Mexico. Conventional diagnosis has serious limitations for rapid detection of extrapulmonary tuberculosis in clinical samples. Here PCR and modified FISH have been tested as complementary diagnosis methods for extrapulmonary tuberculosis. The specific insertion sequence IS6110 for Mycobacterium tuberculosis complex was used to perform PCR and build DNA and PNA FISH probes (20bp). PCR and modified DNA and PNA FISH assays were performed to evaluate 41 lymph node paraffin-embedded tissue samples, in comparison with the histopathology diagnosis, which was considered the gold standard (22 positive and 19 negative). In comparison with histopathology diagnosis PCR showed 62.5 % sensitivity and 77.8 % specificity (χ(2) = 4.583 p 0.05). Ziehl Neelsen stain was positive in only four cases of 22 lymph node samples positive to histopathology.  In contrast, PCR and modified DNA FISH were positive in 20 cases of the same group. The negative cases were coincident in all tests. PCR and DNA FISH showed a significant increase in the number of cases detected and also showed higher sensitivity and specificity compared with data reported by traditional methodology. In developing countries, these techniques could help to complement the early diagnosis and timely treatment of extrapulmonary tuberculosis.

  18. Sample complexity reduction for two-dimensional electrophoresis using solution isoelectric focusing prefractionation.

    Science.gov (United States)

    Richardson, Matthew R; Liu, Sean; Ringham, Heather N; Chan, Victor; Witzmann, Frank A

    2008-06-01

    Despite its excellent resolving power, 2-DE is of limited use when analyzing cellular proteomes, especially in differential expression studies. Frequently, fewer than 2000 protein spots are detected on a single 2-D gel (a fraction of the total proteome) regardless of the gel platform, sample, or detection method used. This is due to the vast number of proteins expressed and their equally vast dynamic range. To exploit 2-DE unique ability as both an analytical and a preparative tool, the significant sample prefractionation is necessary. We have used solution isoelectric focusing (sIEF) via the ZOOM IEF Fractionator (Invitrogen) to generate sample fractions from complex bacterial lysates, followed by parallel 2-DE, using narrow-range IPG strips that bracket the sIEF fractions. The net result of this process is a significant enrichment of the bacterial proteome resolved on multiple 2-D gels. After prefractionation, we detected 5525 spots, an approximate 3.5-fold increase over the 1577 spots detected in an unfractionated gel. We concluded that sIEF is an effective means of prefractionation to increase depth of field and improve the analysis of low-abundance proteins.

  19. Indirect competitive immunoassay for the detection of fungicide Thiabendazole in whole orange samples by Surface Plasmon Resonance.

    Science.gov (United States)

    Estevez, M-Carmen; Belenguer, Jose; Gomez-Montes, Silvia; Miralles, Javier; Escuela, Alfonso M; Montoya, Angel; Lechuga, Laura M

    2012-12-07

    A highly sensitive and specific SPR-based competitive immunoassay for the detection of Thiabendazole (TBZ) has been developed. An indirect format where a TBZ-protein conjugate is immobilized onto gold surfaces has been selected. Under the optimal conditions, a LOD of 0.67 nM (0.13 μg L(-1)) and an IC(50) of 3.2 nM (0.64 μg L(-1)) have been achieved which are comparable to the values obtained by conventional ELISA. Analysis of real samples has been attempted by first evaluating the influence of complex matrix samples coming from whole oranges and secondly measuring samples containing TBZ previously evaluated by chromatographic methods. A methanolic extraction procedure followed by a simple dilution in assay buffer has proven to be sufficient to measure orange samples using the developed immunoassay with an excellent recovery percentage. The sensitivity and the feasibility of measuring whole orange samples demonstrate the effectiveness and robustness of the SPR biosensor, which can be useful for the determination of TBZ in food at concentrations below the Maximum Residue Levels (MRLs) established by the European legislation.

  20. The variation in surface morphology and hardness of human deciduous teeth samples after laser irradiation

    Science.gov (United States)

    Khalid, Arooj; Bashir, Shazia; Akram, Mahreen; Salman Ahmed, Qazi

    2017-11-01

    The variation in surface morphology and hardness of human deciduous teeth samples has been investigated after laser irradiation at different wavelengths and energies. Nd:YAG was employed as a source of irradiation for IR (1064 nm) and visible (532 nm) radiation, whereas an excimer laser was used as the source of UV (248 nm) radiation. Scanning electron microscope (SEM) analysis was carried out to reveal the surface morphological evolution of teeth samples. Vickers microhardness tester was employed to investigate the modifications in the hardness of the laser-treated samples. It is observed from SEM analysis that IR wavelength is responsible for ablation of collagen matrix and intertubular dentine. For visible radiation, the ablation of collagen along with hydroxypatite is observed. With UV radiation, the ablation of peritubular dentine is dominant and is responsible for the sealing of tubules. The decrease in hardness at lower energy for both wavelengths is due to the evaporation of carbon content. With increasing energy, evaporation of water along with carbon content, and resolidification and re-organization of inorganic content causes the increase in hardness of the treated dentine. SEM as well as microhardness analyses reveal that laser wavelengths and energy of laser radiation significantly influence the surface morphology and hardness of samples.

  1. Sample displacement chromatography as a method for purification of proteins and peptides from complex mixtures

    Science.gov (United States)

    Gajdosik, Martina Srajer; Clifton, James; Josic, Djuro

    2012-01-01

    Sample displacement chromatography (SDC) in reversed-phase and ion-exchange modes was introduced approximately twenty years ago. This method takes advantage of relative binding affinities of components in a sample mixture. During loading, there is a competition among different sample components for the sorption on the surface of the stationary phase. SDC was first used for the preparative purification of proteins. Later, it was demonstrated that this kind of chromatography can also be performed in ion-exchange, affinity and hydrophobic-interaction mode. It has also been shown that SDC can be performed on monoliths and membrane-based supports in both analytical and preparative scale. Recently, SDC in ion-exchange and hydrophobic interaction mode was also employed successfully for the removal of trace proteins from monoclonal antibody preparations and for the enrichment of low abundance proteins from human plasma. In this review, the principals of SDC are introduced, and the potential for separation of proteins and peptides in micro-analytical, analytical and preparative scale is discussed. PMID:22520159

  2. Actinides sorption onto hematite. Experimental data, surface complexation modeling and linear free energy relationship

    Energy Technology Data Exchange (ETDEWEB)

    Romanchuk, Anna Y.; Kalmykov, Stephan N. [Lomonosov Moscow State Univ., Moscow (Russian Federation). Dept. of Chemistry

    2014-07-01

    The sorption of actinides in different valence states - Am(III), Th(IV), Np(V) and U(VI) onto hematite have been revisited with the special emphasis on the equilibrium constants of formation of surface species. The experimental sorption data have been treated using surface complexation modeling from which the set of new values of equilibrium constants were obtained. Formation of inner sphere monodentate surface species adequately describes the pH-sorption edges for actinide ions indicative the ionic electrostatic nature of bonding with small or no covalency contribution. The linear free energy relationship representing the correlation between the hydrolysis constants and surface complexation constants has been developed for various cations including K(I), Li(I), Na(I), Ag(I), Tl(I), Sr(II), Cu(II), Co(II), La(III), Eu(III), Ga(III), Am(III), Th(IV), Np(V), U(VI). (orig.)

  3. Surface Complexation Modeling in Variable Charge Soils: Charge Characterization by Potentiometric Titration

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants of 17 representative Brazilian Oxisols were estimated from potentiometric titration measuring the adsorption of H+ and OH− on amphoteric surfaces in suspensions of varying ionic strength. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. The former was fitted by calculating total site concentration from curve fitting estimates and pH-extrapolation of the intrinsic equilibrium constants to the PZNPC (hand calculation, considering one and two reactive sites, and by the FITEQL software. The latter was fitted only by FITEQL, with one reactive site. Soil chemical and physical properties were correlated to the intrinsic equilibrium constants. Both surface complexation models satisfactorily fit our experimental data, but for results at low ionic strength, optimization did not converge in FITEQL. Data were incorporated in Visual MINTEQ and they provide a modeling system that can predict protonation-dissociation reactions in the soil surface under changing environmental conditions.

  4. Oriented coupling of major histocompatibility complex (MHC) to sensor surfaces using light assisted immobilisation technology

    DEFF Research Database (Denmark)

    Snabe, Torben; Røder, Gustav Andreas; Neves-Petersen, Maria Teresa

    2005-01-01

    histocompatibility complex (MHC class I) to a sensor surface is presented. The coupling was performed using light assisted immobilisation--a novel immobilisation technology which allows specific opening of particular disulphide bridges in proteins which then is used for covalent bonding to thiol-derivatised surfaces...... procedure can be used for covalent immobilisation of MHC class II complexes. The results open for the development of efficient T cell sensors, sensors for recognition of peptides of pathogenic origin, as well as other applications that may benefit from oriented immobilisation of MHC proteins....

  5. Microplastics in Arctic polar waters: the first reported values of particles in surface and sub-surface samples

    Science.gov (United States)

    Lusher, Amy L.; Tirelli, Valentina; O’Connor, Ian; Officer, Rick

    2015-01-01

    Plastic, as a form of marine litter, is found in varying quantities and sizes around the globe from surface waters to deep-sea sediments. Identifying patterns of microplastic distribution will benefit an understanding of the scale of their potential effect on the environment and organisms. As sea ice extent is reducing in the Arctic, heightened shipping and fishing activity may increase marine pollution in the area. Microplastics may enter the region following ocean transport and local input, although baseline contamination measurements are still required. Here we present the first study of microplastics in Arctic waters, south and southwest of Svalbard, Norway. Microplastics were found in surface (top 16 cm) and sub-surface (6 m depth) samples using two independent techniques. Origins and pathways bringing microplastic to the Arctic remain unclear. Particle composition (95% fibres) suggests they may either result from the breakdown of larger items (transported over large distances by prevailing currents, or derived from local vessel activity), or input in sewage and wastewater from coastal areas. Concurrent observations of high zooplankton abundance suggest a high probability for marine biota to encounter microplastics and a potential for trophic interactions. Further research is required to understand the effects of microplastic-biota interaction within this productive environment. PMID:26446348

  6. Microplastics in Arctic polar waters: the first reported values of particles in surface and sub-surface samples

    Science.gov (United States)

    Lusher, Amy L.; Tirelli, Valentina; O'Connor, Ian; Officer, Rick

    2015-10-01

    Plastic, as a form of marine litter, is found in varying quantities and sizes around the globe from surface waters to deep-sea sediments. Identifying patterns of microplastic distribution will benefit an understanding of the scale of their potential effect on the environment and organisms. As sea ice extent is reducing in the Arctic, heightened shipping and fishing activity may increase marine pollution in the area. Microplastics may enter the region following ocean transport and local input, although baseline contamination measurements are still required. Here we present the first study of microplastics in Arctic waters, south and southwest of Svalbard, Norway. Microplastics were found in surface (top 16 cm) and sub-surface (6 m depth) samples using two independent techniques. Origins and pathways bringing microplastic to the Arctic remain unclear. Particle composition (95% fibres) suggests they may either result from the breakdown of larger items (transported over large distances by prevailing currents, or derived from local vessel activity), or input in sewage and wastewater from coastal areas. Concurrent observations of high zooplankton abundance suggest a high probability for marine biota to encounter microplastics and a potential for trophic interactions. Further research is required to understand the effects of microplastic-biota interaction within this productive environment.

  7. Microplastics in Arctic polar waters: the first reported values of particles in surface and sub-surface samples.

    Science.gov (United States)

    Lusher, Amy L; Tirelli, Valentina; O'Connor, Ian; Officer, Rick

    2015-10-08

    Plastic, as a form of marine litter, is found in varying quantities and sizes around the globe from surface waters to deep-sea sediments. Identifying patterns of microplastic distribution will benefit an understanding of the scale of their potential effect on the environment and organisms. As sea ice extent is reducing in the Arctic, heightened shipping and fishing activity may increase marine pollution in the area. Microplastics may enter the region following ocean transport and local input, although baseline contamination measurements are still required. Here we present the first study of microplastics in Arctic waters, south and southwest of Svalbard, Norway. Microplastics were found in surface (top 16 cm) and sub-surface (6 m depth) samples using two independent techniques. Origins and pathways bringing microplastic to the Arctic remain unclear. Particle composition (95% fibres) suggests they may either result from the breakdown of larger items (transported over large distances by prevailing currents, or derived from local vessel activity), or input in sewage and wastewater from coastal areas. Concurrent observations of high zooplankton abundance suggest a high probability for marine biota to encounter microplastics and a potential for trophic interactions. Further research is required to understand the effects of microplastic-biota interaction within this productive environment.

  8. Molecular viability testing of bacterial pathogens from a complex human sample matrix.

    Directory of Open Access Journals (Sweden)

    Kris M Weigel

    Full Text Available Assays for bacterial ribosomal RNA precursors (pre-rRNA have been shown to distinguish viable from inactivated bacterial cells in drinking water samples. Because the synthesis of pre-rRNA is rapidly induced by nutritional stimulation, viable bacteria can be distinguished from inactivated cells and free nucleic acids by measuring the production of species-specific pre-rRNA in samples that have been briefly stimulated with nutrients. Here, pre-rRNA analysis was applied to bacteria from serum, a human sample matrix. In contrast to drinking water, serum is rich in nutrients that might be expected to mask the effects of nutritional stimulation. Reverse transcriptase quantitative polymerase chain reaction (RT-qPCR assays were used to detect pre-rRNA of four bacterial species: Acinetobacter baumannii, Pseudomonas aeruginosa, Staphylococcus aureus, and the Mycobacterium tuberculosis complex. These species were chosen for their clinical significance and phylogenetic diversity (Proteobacteria, Firmicutes, and Actinobacteria. To maximize resolving power, pre-rRNA was normalized to genomic DNA of each pathogen. When viable cells were shifted from serum to bacteriological culture medium, rapid replenishment of pre-rRNA was always observed. Cells of P. aeruginosa that were inactivated in the presence of serum exhibited no pre-rRNA response to nutritional stimulation, despite strong genomic DNA signals in these samples. When semi-automated methods were used, pre-rRNA analysis detected viable A. baumannii cells in serum at densities of ≤100 CFU/mL in <5.5 hours. Originally developed for rapid microbiological analysis of drinking water, ratiometric pre-rRNA analysis can also assess the viability of bacterial cells derived from human specimens, without requiring bacteriological culture.

  9. Semi-automatic surface sediment sampling system - A prototype to be implemented in bivalve fishing surveys

    Science.gov (United States)

    Rufino, Marta M.; Baptista, Paulo; Pereira, Fábio; Gaspar, Miguel B.

    2018-01-01

    In the current work we propose a new method to sample surface sediment during bivalve fishing surveys. Fishing institutes all around the word carry out regular surveys with the aim of monitoring the stocks of commercial species. These surveys comprise often more than one hundred of sampling stations and cover large geographical areas. Although superficial sediment grain sizes are among the main drivers of benthic communities and provide crucial information for studies on coastal dynamics, overall there is a strong lack of this type of data, possibly, because traditional surface sediment sampling methods use grabs, that require considerable time and effort to be carried out on regular basis or on large areas. In face of these aspects, we developed an easy and un-expensive method to sample superficial sediments, during bivalve fisheries monitoring surveys, without increasing survey time or human resources. The method was successfully evaluated and validated during a typical bivalve survey carried out on the Northwest coast of Portugal, confirming that it had any interference with the survey objectives. Furthermore, the method was validated by collecting samples using a traditional Van Veen grabs (traditional method), which showed a similar grain size composition to the ones collected by the new method, on the same localities. We recommend that the procedure is implemented on regular bivalve fishing surveys, together with an image analysis system to analyse the collected samples. The new method will provide substantial quantity of data on surface sediment in coastal areas, using a non-expensive and efficient manner, with a high potential application in different fields of research.

  10. Sample processing and cDNA preparation for microbial metatranscriptomics in complex soil communities.

    Science.gov (United States)

    Carvalhais, Lilia C; Schenk, Peer M

    2013-01-01

    Soil presents one of the most complex environments for microbial communities as it provides many microhabitats that allow coexistence of thousands of species with important ecosystem functions. These include biomass and nutrient cycling, mineralization, and detoxification. Culture-independent DNA-based methods, such as metagenomics, have revealed operational taxonomic units that suggest a high diversity of microbial species and associated functions in soil. An emerging but technically challenging area to profile the functions of microorganisms and their activities is mRNA-based metatranscriptomics. Here, we describe issues and important considerations of soil sample processing and cDNA preparation for metatranscriptomics from bacteria and archaea and provide a set of methods that can be used in the required experimental steps. © 2013 Elsevier Inc. All rights reserved.

  11. MHC class II complexes sample intermediate states along the peptide exchange pathway.

    Science.gov (United States)

    Wieczorek, Marek; Sticht, Jana; Stolzenberg, Sebastian; Günther, Sebastian; Wehmeyer, Christoph; El Habre, Zeina; Álvaro-Benito, Miguel; Noé, Frank; Freund, Christian

    2016-11-09

    The presentation of peptide-MHCII complexes (pMHCIIs) for surveillance by T cells is a well-known immunological concept in vertebrates, yet the conformational dynamics of antigen exchange remain elusive. By combining NMR-detected H/D exchange with Markov modelling analysis of an aggregate of 275 microseconds molecular dynamics simulations, we reveal that a stable pMHCII spontaneously samples intermediate conformations relevant for peptide exchange. More specifically, we observe two major peptide exchange pathways: the kinetic stability of a pMHCII's ground state defines its propensity for intrinsic peptide exchange, while the population of a rare, intermediate conformation correlates with the propensity of the HLA-DM-catalysed pathway. Helix-destabilizing mutants designed based on our model shift the exchange behaviour towards the HLA-DM-catalysed pathway and further allow us to conceptualize how allelic variation can shape an individual's MHC restricted immune response.

  12. MHC class II complexes sample intermediate states along the peptide exchange pathway

    Science.gov (United States)

    Wieczorek, Marek; Sticht, Jana; Stolzenberg, Sebastian; Günther, Sebastian; Wehmeyer, Christoph; El Habre, Zeina; Álvaro-Benito, Miguel; Noé, Frank; Freund, Christian

    2016-01-01

    The presentation of peptide-MHCII complexes (pMHCIIs) for surveillance by T cells is a well-known immunological concept in vertebrates, yet the conformational dynamics of antigen exchange remain elusive. By combining NMR-detected H/D exchange with Markov modelling analysis of an aggregate of 275 microseconds molecular dynamics simulations, we reveal that a stable pMHCII spontaneously samples intermediate conformations relevant for peptide exchange. More specifically, we observe two major peptide exchange pathways: the kinetic stability of a pMHCII's ground state defines its propensity for intrinsic peptide exchange, while the population of a rare, intermediate conformation correlates with the propensity of the HLA-DM-catalysed pathway. Helix-destabilizing mutants designed based on our model shift the exchange behaviour towards the HLA-DM-catalysed pathway and further allow us to conceptualize how allelic variation can shape an individual's MHC restricted immune response. PMID:27827392

  13. TRITIUM UNCERTAINTY ANALYSIS FOR SURFACE WATER SAMPLES AT THE SAVANNAH RIVER SITE

    Energy Technology Data Exchange (ETDEWEB)

    Atkinson, R.

    2012-07-31

    Radiochemical analyses of surface water samples, in the framework of Environmental Monitoring, have associated uncertainties for the radioisotopic results reported. These uncertainty analyses pertain to the tritium results from surface water samples collected at five locations on the Savannah River near the U.S. Department of Energy's Savannah River Site (SRS). Uncertainties can result from the field-sampling routine, can be incurred during transport due to the physical properties of the sample, from equipment limitations, and from the measurement instrumentation used. The uncertainty reported by the SRS in their Annual Site Environmental Report currently considers only the counting uncertainty in the measurements, which is the standard reporting protocol for radioanalytical chemistry results. The focus of this work is to provide an overview of all uncertainty components associated with SRS tritium measurements, estimate the total uncertainty according to ISO 17025, and to propose additional experiments to verify some of the estimated uncertainties. The main uncertainty components discovered and investigated in this paper are tritium absorption or desorption in the sample container, HTO/H{sub 2}O isotopic effect during distillation, pipette volume, and tritium standard uncertainty. The goal is to quantify these uncertainties and to establish a combined uncertainty in order to increase the scientific depth of the SRS Annual Site Environmental Report.

  14. Determination of Metal Impurities in Carbon Nanotubes Sampled Using Surface Wipes

    Directory of Open Access Journals (Sweden)

    Mary-Luyza Avramescu

    2016-01-01

    Full Text Available Residual metal impurities in carbon nanotubes (CNTs provide a means to distinguish CNT from non-CNT sources of elemental carbon in environmental samples. A practical and cost-effective analytical approach is needed to support routine surface monitoring of CNT metal tracers using wipe sampling. Wipe sampling for CNT metal tracers is considered a qualitative indicator of the presence of CNTs, not a quantitative exposure metric. In this study, two digestion approaches (microwave-assisted nitric acid/H2O2 digestion and ultrasonic nitric/HF acid digestion in conjunction with Inductively Coupled Plasma Mass Spectrometry (ICP-MS determination were evaluated for their ability to extract metal impurities from CNT particles captured on wipe substrates. Aliquots of different carbon nanotubes (including NIST 2483 single-wall CNT with and without GhostWipes™ (ASTM E-1792 compliant were used to compare the performance of the digestion methods. The microwave digestion method accommodated the bulky wipe sample and also eliminated potential ICP-MS signal interferences related to incomplete digestion. Although quantitative recoveries requiring lengthy multistep digestion protocols may be necessary in other applications, the near-total recoveries achieved in the present study for CNT catalyst elements were adequate for identifying surface contamination of CNTs in the workplace using wipe sampling.

  15. Selective determination of total vanadium in water samples by cloud point extraction of its ternary complex.

    Science.gov (United States)

    Filik, Hayati; Yanaz, Zeynep; Apak, Reşat

    2008-07-14

    A highly sensitive micelle-mediated extraction methodology for the preconcentration of trace levels of vanadium as a prior step to its determination by flame atomic absorption spectrometry (FAAS) has been developed. Vanadium was complexed with 1-(2-pyridylazo)-2-naphthol (PAN) and hydrogen peroxide in acidic medium (0.2 mol L(-1) phosphoric acid) using Triton X-100 as surfactant and quantitatively extracted into a small volume of the surfactant-rich phase after centrifugation. The color reaction of vanadium ions with hydrogen peroxide and PAN in phosphoric acid medium is highly selective. The chemical variables affecting cloud point extraction (CPE) were evaluated and optimized. The R.S.D. for 5 replicate determinations at the 20 microg L(-1)V level was 3.6%. The calibration graph using the preconcentration system for vanadium was linear with a correlation coefficient of 0.99 at levels near the detection limits up to at least 0.6 microg L(-1). The method has good sensitivity and selectivity and was applied to the determination of trace amounts of vanadium in water samples with satisfactory result. The proposed method is a rare application of CPE-atomic spectrometry to vanadium assay, and is superior to most other similar methods, because its useful pH range is in the moderately acidic range achieved with phosphoric acid. At this pH, many potential interferents are not chelated with PAN, and iron(III) as the major interferent is bound in a stable phosphate complex.

  16. Thread based electrofluidic platform for direct metabolite analysis in complex samples.

    Science.gov (United States)

    Cabot, Joan M; Breadmore, Michael C; Paull, Brett

    2018-02-13

    The application of electrophoresis upon commercial threads is investigated for development of low-cost diagnostics assays, designed for the matrix separation and quantification of low abundance metabolites in complex samples - in this work riboflavin in human urine. Zone electrophoresis was evaluated upon 8 commercially available threads, with several synthetic threads exhibiting higher electroosmotic flow (EOF) and increased electrophoretic mobility of the rhodamine 6G, rhodamine B, and fluorescein. Of those tested, a nylon bundle was selected as the best platform, offering less band dispersion and higher resolution, a high relative EOF, whilst minimising the contribution of joule heating. A novel 3D printed platform was designed, based on a modular system, facilitating the electrophoresis process and rapid assembly, whilst offering the potential for multiplexed analysis or investigation of more complex systems. Using the thread-based electrophoresis system, riboflavin was determined in less than 2 min. The device exhibited a linear working range from 0.1 to 15 μg/mL of riboflavin in urine, and was in good agreement with capillary electrophoresis measurements. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. A new Gibbs sampling based algorithm for Bayesian model updating with incomplete complex modal data

    Science.gov (United States)

    Cheung, Sai Hung; Bansal, Sahil

    2017-08-01

    Model updating using measured system dynamic response has a wide range of applications in system response evaluation and control, health monitoring, or reliability and risk assessment. In this paper, we are interested in model updating of a linear dynamic system with non-classical damping based on incomplete modal data including modal frequencies, damping ratios and partial complex mode shapes of some of the dominant modes. In the proposed algorithm, the identification model is based on a linear structural model where the mass and stiffness matrix are represented as a linear sum of contribution of the corresponding mass and stiffness matrices from the individual prescribed substructures, and the damping matrix is represented as a sum of individual substructures in the case of viscous damping, in terms of mass and stiffness matrices in the case of Rayleigh damping or a combination of the former. To quantify the uncertainties and plausibility of the model parameters, a Bayesian approach is developed. A new Gibbs-sampling based algorithm is proposed that allows for an efficient update of the probability distribution of the model parameters. In addition to the model parameters, the probability distribution of complete mode shapes is also updated. Convergence issues and numerical issues arising in the case of high-dimensionality of the problem are addressed and solutions to tackle these problems are proposed. The effectiveness and efficiency of the proposed method are illustrated by numerical examples with complex modes.

  18. Experimental Evaluation of the Surface Alteration of Gasket Samples under Operative Conditions

    Directory of Open Access Journals (Sweden)

    M.C. Bignozzi

    2015-12-01

    Full Text Available This paper investigates the surface alteration of gasket samples commercialized by two alternative producers. These gaskets, in polymeric materials, are installed in process plants used for cleaning tires molds by a pioneering ultrasonic process. They are exposed to a combination of ultrasonic waves, temperature, humidity and acid attack causing several erosion phenomena. Their surface degradation under ordinary operative conditions was investigated using mechanical and tribological tests. The experimental characterization was performed by optical microscopy, scanning electron microscopy, thermograms, differential scanning calorimetry curves and infrared spectra aiming at defining the specific mechanics of wearing. As a conclusion, it was possible to state that even if samples exhibit similar chemical structures, their thermal and mechanical properties as well as their geometric dimensions are different. Such differences in the materials might cause various unexpected wear behaviors when gaskets are employed in the same working conditions.


  19. Established and emerging atmospheric pressure surface sampling/ionization techniques for mass spectrometry.

    Science.gov (United States)

    Van Berkel, Gary J; Pasilis, Sofie P; Ovchinnikova, Olga

    2008-09-01

    The number and type of atmospheric pressure techniques suitable for sampling analytes from surfaces, forming ions from these analytes, and subsequently transporting these ions into vacuum for interrogation by MS have rapidly expanded over the last several years. Moreover, the literature in this area is complicated by an explosion in acronyms for these techniques, many of which provide no information relating to the chemical or physical processes involved. In this tutorial article, we sort this vast array of techniques into relatively few categories on the basis of the approaches used for surface sampling and ionization. For each technique, we explain, as best known, many of the underlying principles of operation, describe representative applications, and in some cases, discuss needed research or advancements and attempt to forecast their future analytical utility.

  20. Sampling

    CERN Document Server

    Thompson, Steven K

    2012-01-01

    Praise for the Second Edition "This book has never had a competitor. It is the only book that takes a broad approach to sampling . . . any good personal statistics library should include a copy of this book." —Technometrics "Well-written . . . an excellent book on an important subject. Highly recommended." —Choice "An ideal reference for scientific researchers and other professionals who use sampling." —Zentralblatt Math Features new developments in the field combined with all aspects of obtaining, interpreting, and using sample data Sampling provides an up-to-date treat

  1. Variation of surface water spectral response as a function of in situ sampling technique

    Science.gov (United States)

    Davis, Bruce A.; Hodgson, Michael E.

    1988-01-01

    Tests were carried out to determine the spectral variation contributed by a particular sampling technique. A portable radiometer was used to measure the surface water spectral response. Variation due to the reflectance of objects near the radiometer (i.e., the boat side) during data acquisition was studied. Consideration was also given to the variation due to the temporal nature of the phenomena (i.e., wave activity).

  2. Stereochemistry of amino acids in surface samples of a marine sediment

    Science.gov (United States)

    Pollock, G. E.; Kvenvolden, K. A.

    1978-01-01

    In two surface samples of marine sediment, the percentages of D-alanine and D-aspartic acid are significantly higher than the other D-amino acids and are similar to the range found in soils. The percentage of D-glutamic acid is also higher than the other amino acids but less than D-alanine and D-aspartic acid. These D-amino acids may come mainly from bacteria.

  3. Elemental Analyses of Hanford Surface Neutron Moisture Measurement Calibration Standard Samples

    Energy Technology Data Exchange (ETDEWEB)

    Watson, W.T., Westinghouse Hanford

    1996-07-31

    Elemental analyses have been performed on twenty samples taken from the moisture standards prepared to use in performing experimental calibrations of the surface neutron moisture measurement system. These standards consisted of mixtures of sand, hydrated alumina, and boron carbide. Elemental analyses were performed primarily to discover the quantities of any strong thermal neutron absorbers that may have been present in the mixture in unknown trace quantities.

  4. Sampling and Low-Rank Tensor Approximation of the Response Surface

    KAUST Repository

    Litvinenko, Alexander

    2013-01-01

    Most (quasi)-Monte Carlo procedures can be seen as computing some integral over an often high-dimensional domain. If the integrand is expensive to evaluate-we are thinking of a stochastic PDE (SPDE) where the coefficients are random fields and the integrand is some functional of the PDE-solution-there is the desire to keep all the samples for possible later computations of similar integrals. This obviously means a lot of data. To keep the storage demands low, and to allow evaluation of the integrand at points which were not sampled, we construct a low-rank tensor approximation of the integrand over the whole integration domain. This can also be viewed as a representation in some problem-dependent basis which allows a sparse representation. What one obtains is sometimes called a "surrogate" or "proxy" model, or a "response surface". This representation is built step by step or sample by sample, and can already be used for each new sample. In case we are sampling a solution of an SPDE, this allows us to reduce the number of necessary samples, namely in case the solution is already well-represented by the low-rank tensor approximation. This can be easily checked by evaluating the residuum of the PDE with the approximate solution. The procedure will be demonstrated in the computation of a compressible transonic Reynolds-averaged Navier-Strokes flow around an airfoil with random/uncertain data. © Springer-Verlag Berlin Heidelberg 2013.

  5. Mass spectrometer-pyrolysis experiment for atmospheric and soil sample analysis on the surface of Mars

    Science.gov (United States)

    Mauersberger, Konrad; Mahaffy, Paul; Niemann, Hasso

    1992-01-01

    Results from the Viking mission will form the foundation for future in-depth investigations of atmosphere-surface interactions on Mars. The two Viking landers carried impressive instrumentation to obtain and analyze soil samples: the sites were observed by cameras, and the collector head was located on a long boom and allowed the collection of large samples at various depths. A selection of grain sizes was possible and a distribution system supplied a number of experiments with soil material. Despite stationary vehicles, a wide sampling field was reachable. The GCMS system, responsible for atmospheric as well as surface soil analysis, worked well on both landers. Atmospheric measurements resulted in the determination of the abundance of noble gases as well as of other molecular species. Isotopic composition measurements included the important ratios of C-13/C-12, N-15/N-14, and Ar-36/Ar-40. To verify these past results and to advance detailed studies of noble gas isotope ratios and minor constituents, better instrument sensitivities, higher precision, and lower background contributions are required in future Mars missions. Soil analysis during the Viking mission concentrated on organic material. Heating cycles were performed to 500 C and only water and carbon dioxide were identified. Higher pyrolysis temperatures are of primary importance to advance our understanding of the mineralogy and gas loading of surface material and atmospheric exchange.

  6. Slanted support window-based stereo matching for surface reconstruction of microscopic samples.

    Science.gov (United States)

    Baghaie, Ahmadreza; Zhang, Chi; Bakhshinejad, Ali; Owen, Heather A; Chao, Hongyang; D'Souza, Roshan M; Yu, Zeyun

    2017-12-01

    This work is to address the limitations of 2D Scanning Electron Microscopy (SEM) micrographs in providing 3D topographical information necessary for various types of analysis in biological and biomedical sciences as well as mechanical and material engineering by investigating modern stereo vision methodologies for 3D surface reconstruction of microscopic samples. To achieve this, micrograph pairs of the microscopic samples are acquired by utilizing an SEM equipped with motor controlled specimen stage capable of precise translational, rotational movements and tilting of the specimen stage. After pre-processing of the micrographs by SIFT feature detection/description followed by RANSAC for matching outlier removal and stereo rectification, a dense stereo matching methodology is utilized which takes advantage of slanted support window formulation for sub-pixel accuracy stereo matching of the input images. This results in a dense disparity map which is used to determine the true depth/elevation of individual surface points. This is a major improvement in comparison to previous matching methodologies which require additional post-processing refinement steps to reduce the negative effects of discrete disparity assignment or the blurring artifacts in near the edge regions. The provided results are great representatives of the superior performance of the slanted support window assumption employed here for surface reconstruction of microscopic samples. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Letter Report: Stable Hydrogen and Oxygen Isotope Analysis of B-Complex Perched Water Samples

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Brady D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Moran, James J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Nims, Megan K. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Saunders, Danielle L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-04-13

    Fine-grained sediments associated with the Cold Creek Unit at Hanford have caused the formation of a perched water aquifer in the deep vadose zone at the B Complex area, which includes waste sites in the 200-DV-1 Operable Unit and the single-shell tank farms in Waste Management Area B-BX-BY. High levels of contaminants, such as uranium, technetium-99, and nitrate, make this aquifer a continuing source of contamination for the groundwater located a few meters below the perched zone. Analysis of deuterium (2H) and 18-oxygen (18O) of nine perched water samples from three different wells was performed. Samples represent time points from hydraulic tests performed on the perched aquifer using the three wells. The isotope analyses showed that the perched water had δ2H and δ18O ratios consistent with the regional meteoric water line, indicating that local precipitation events at the Hanford site likely account for recharge of the perched water aquifer. Data from the isotope analysis can be used along with pumping and recovery data to help understand the perched water dynamics related to aquifer size and hydraulic control of the aquifer in the future.

  8. Three-gradient regular solution model for simple liquids wetting complex surface topologies

    OpenAIRE

    Akerboom, Sabine; Kamperman, Marleen; Leermakers, Frans A M

    2016-01-01

    We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in a hexagonal pattern. In line with experimental data, we find that the surface may switch from hydrophilic (contact angle on a smooth surface θY < 90°) to hydrophobic (effective advancing contact angl...

  9. Supported organometallic complexes: Surface chemistry, spectroscopy, and catalysis. Progress report, July 15, 1989--July 14, 1990

    Energy Technology Data Exchange (ETDEWEB)

    Marks, T.J.

    1991-02-01

    Adsorbing organometallic molecules onto the surfaces of inorganic supports such as Al{sub 2}O{sub 3}, MgCl{sub 2}, SiO{sub 2}, etc. can result in dramatic enhancements in catalytic activity. The reasons for this and the structures of the resulting surface organometallic centers are not well understood. We have addressed this problem using thorium, uranium, and early transition metal complexes as model adsorbates. Characterization tools include catalytic and stoichiometric reaction chemistry, reaction kinetics and isotopic labeling, quantitative poisoning studies, model solution chemistry, and a wide array of surface-sensitive physicochemical techniques such as CPMAS, NMR, EPR, and optical spectroscopy as well as titration calorimetry.

  10. Matrix diffusion in crystalline rocks: coupling of anion exclusion, surface diffusion and surface complexation

    Energy Technology Data Exchange (ETDEWEB)

    Olin, M.; Valkiainen, M.; Aalto, H. [VTT Chemical Technology, Espoo (Finland)

    1997-12-01

    This report includes both experimental and modelling parts. Also, a novel approach to the diffusion experiments is introduced, where ions of the same electric charge diffuse in opposite directions through the same rock sample. Six rock-types from Olkiluoto radioactive waste disposal investigation site were used in the experiments: granite, weathered granite, mica gneiss, weathered mica gneiss, tonalite and altered mica gneiss/migmatite. The experiments consisted of the determination of the effective diffusion coefficient and the rock capacity factor for tritium, chloride (Cl-36) and sodium (Na-22). The modelling consisted of a chemical model for small pores (< 100 nm), a model for counter ion diffusion and models for the laboratory experiments. 21 refs.

  11. Sampling-based correlation estimation for distributed source coding under rate and complexity constraints.

    Science.gov (United States)

    Cheung, Ngai-Man; Wang, Huisheng; Ortega, Antonio

    2008-11-01

    In many practical distributed source coding (DSC) applications, correlation information has to be estimated at the encoder in order to determine the encoding rate. Coding efficiency depends strongly on the accuracy of this correlation estimation. While error in estimation is inevitable, the impact of estimation error on compression efficiency has not been sufficiently studied for the DSC problem. In this paper,we study correlation estimation subject to rate and complexity constraints, and its impact on coding efficiency in a DSC framework for practical distributed image and video applications. We focus on, in particular, applications where binary correlation models are exploited for Slepian-Wolf coding and sampling techniques are used to estimate the correlation, while extensions to other correlation models would also be briefly discussed. In the first part of this paper, we investigate the compression of binary data. We first propose a model to characterize the relationship between the number of samples used in estimation and the coding rate penalty, in the case of encoding of a single binary source. The model is then extended to scenarios where multiple binary sources are compressed, and based on the model we propose an algorithm to determine the number of samples allocated to different sources so that the overall rate penalty can be minimized, subject to a constraint on the total number of samples. The second part of this paper studies compression of continuous valued data. We propose a model-based estimation for the particular but important situations where binary bit-planes are extracted from a continuous-valued input source, and each bit-plane is compressed using DSC. The proposed model-based method first estimates the source and correlation noise models using continuous valued samples, and then uses the models to derive the bit-plane statistics analytically. We also extend the model-based estimation to the cases when bit-planes are extracted based on the

  12. Y-12 Groundwater Protection Program Groundwater and Surface Water Sampling and Analysis Plan For Calendar Year 2009

    Energy Technology Data Exchange (ETDEWEB)

    Elvado Environmental LLC

    2008-12-01

    This plan provides a description of the groundwater and surface water quality monitoring activities planned for calendar year (CY) 2009 at the U.S. Department of Energy (DOE) Y-12 National Security Complex (Y-12) that will be managed by the Y-12 Groundwater Protection Program (GWPP). Groundwater and surface water monitoring performed by the GWPP during CY 2009 will be in accordance with DOE Order 540.1 requirements and the following goals: (1) to protect the worker, the public, and the environment; (2) to maintain surveillance of existing and potential groundwater contamination sources; (3) to provide for the early detection of groundwater contamination and determine the quality of groundwater and surface water where contaminants are most likely to migrate beyond the Oak Ridge Reservation property line; (4) to identify and characterize long-term trends in groundwater quality at Y-12; and (5) to provide data to support decisions concerning the management and protection of groundwater resources. Groundwater and surface water monitoring during CY 2009 will be performed primarily in three hydrogeologic regimes at Y-12: the Bear Creek Hydrogeologic Regime (Bear Creek Regime), the Upper East Fork Poplar Creek Hydrogeologic Regime (East Fork Regime), and the Chestnut Ridge Hydrogeologic Regime (Chestnut Ridge Regime). The Bear Creek and East Fork regimes are located in Bear Creek Valley, and the Chestnut Ridge Regime is located south of Y-12 (Figure A.1). Additional surface water monitoring will be performed north of Pine Ridge, along the boundary of the Oak Ridge Reservation. Modifications to the CY 2009 monitoring program may be necessary during implementation. Changes in programmatic requirements may alter the analytes specified for selected monitoring wells or may add or remove wells from the planned monitoring network. All modifications to the monitoring program will be approved by the Y-12 GWPP manager and documented as addenda to this sampling and analysis plan

  13. Fast multiplex analysis of antibodies in complex sample matrix using the microfluidic Evalution™ platform.

    Science.gov (United States)

    Leirs, Karen; Leblebici, Pelin; Lammertyn, Jeroen; Spasic, Dragana

    2017-08-22

    Biosensor development requires comprehensive research for establishing the optimal bioassay conditions that determine the final kinetics, sensitivity and specificity. Different systems have been developed to study bioreceptor-target interactions but they often have drawbacks, such as long hands-on time, low throughput, high sample consumption and high cost. In this work, the potential of the novel microfluidic Evalution™ platform has been evaluated for developing sandwich-based assays in a fast and high-throughput fashion. An immunoassay for the detection of influenza A nucleoprotein was used as a model system. Exploiting the platform's unique features, various typical bioassay parameters (e.g. aspecific binding between assay components, different reagent concentrations and incubation times) were tested for three capture antibodies in a simple and fast manner (2 runs of 80 min). The selected conditions, giving the highest signal-to-noise ratio, were directly employed on the same platform to detect nucleoprotein in buffer and nasopharyngeal swabs. Two antibodies with a higher dissociation constant (Ab11 and Ab12) required longer incubation times (60 min) for sensitive detection (limit of detection (LOD) of 0.48 and 0.26 ng mL-1, respectively) compared to an antibody with lower dissociation constant (LOD of 0.04 ng mL-1 for Ab66 within 30 min). Moreover, one antibody (Ab12) showed limited capacity to capture nucleoprotein directly in sample matrix. The obtained results were in accordance with previous studies performed on an ELISA and SPR platform with the same antibodies. This positions the Evalution™ platform as a reliable platform for fast and multiplex analysis of antibodies' performance both in buffer and complex sample matrices. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Three-gradient regular solution model for simple liquids wetting complex surface topologies

    NARCIS (Netherlands)

    Akerboom, Sabine; Kamperman, Marleen; Leermakers, Frans A.M.

    2016-01-01

    We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in

  15. Toward mechanical switching of surface-adsorbed [2]catenane by in situ copper complexation.

    Science.gov (United States)

    Payer, Dietmar; Rauschenbach, Stephan; Malinowski, Nicola; Konuma, Mitsuharu; Virojanadara, Chariya; Starke, Ulrich; Dietrich-Buchecker, Christiane; Collin, Jean-Paul; Sauvage, Jean-Pierre; Lin, Nian; Kern, Klaus

    2007-12-19

    Using scanning tunneling microscopy (STM), electrospray ionization mass spectrometry (ESI-MS), and X-ray photoelectron spectroscopy (XPS), we demonstrate that a free [2]catenane consisting of two interlocking 30-membered rings (cat-30) can be deposited on a Ag(111) surface by vacuum sublimation without decomposition. The deposited cat-30 molecules self-organize as ordered dimer chain structures at the surface, presumably via intermolecular pi-pi stacking. An in situ addition of Cu atoms to the surface-adsorbed catenanes induces a drastic change in the molecular organization, i.e., from the dimer chain structure to isolated species. The nitrogen core level spectra suggest that the cat-30 phenanthroline units coordinate with Cu, indicating that the free catenane has been transformed into a Cu-complexed [2]catenane. Since it is known that the two interlocked macrocyclic rings of the free ligand cat-30 completely rearrange, i.e., circumrotate, upon complexation to copper, our results reveal that when adsorbed on the silver surface, the two macrocyclic rings of the free [2]catenane can glide within one another so as to generate the corresponding copper complex by in situ Cu complexation.

  16. Surface Wind Regionalization over Complex Terrain: Evaluation and Analysis of a High-Resolution WRF Simulation

    NARCIS (Netherlands)

    Jiménez, P.A.; González-Rouco, J.F.; García-Bustamante, E.; Navarro, J.; Montávez, J.P.; Vilà-Guerau de Arellano, J.; Dudhia, J.; Muñoz-Roldan, A.

    2010-01-01

    This study analyzes the daily-mean surface wind variability over an area characterized by complex topography through comparing observations and a 2-km-spatial-resolution simulation performed with the Weather Research and Forecasting (WRF) model for the period 1992–2005. The evaluation focuses on the

  17. Automated Mars surface sample return mission concepts for achievement of essential scientific objectives

    Science.gov (United States)

    Weaver, W. L.; Norton, H. N.; Darnell, W. L.

    1975-01-01

    Mission concepts were investigated for automated return to Earth of a Mars surface sample adequate for detailed analyses in scientific laboratories. The minimum sample mass sufficient to meet scientific requirements was determined. Types of materials and supporting measurements for essential analyses are reported. A baseline trajectory profile was selected for its low energy requirements and relatively simple implementation, and trajectory profile design data were developed for 1979 and 1981 launch opportunities. Efficient spacecraft systems were conceived by utilizing existing technology where possible. Systems concepts emphasized the 1979 launch opportunity, and the applicability of results to other opportunities was assessed. It was shown that the baseline missions (return through Mars parking orbit) and some comparison missions (return after sample transfer in Mars orbit) can be accomplished by using a single Titan III E/Centaur as the launch vehicle. All missions investigated can be accomplished by use of Space Shuttle/Centaur vehicles.

  18. In-Situ XRF Measurements in Lunar Surface Exploration Using Apollo Samples as a Standard

    Science.gov (United States)

    Young, Kelsey E.; Evans, C.; Allen, C.; Mosie, A.; Hodges, K. V.

    2011-01-01

    Samples collected during the Apollo lunar surface missions were sampled and returned to Earth by astronauts with varying degrees of geological experience. The technology used in these EVAs, or extravehicular activities, included nothing more advanced than traditional terrestrial field instruments: rock hammer, scoop, claw tool, and sample bags. 40 years after Apollo, technology is being developed that will allow for a high-resolution geochemical map to be created in the field real-time. Handheld x-ray fluorescence (XRF) technology is one such technology. We use handheld XRF to enable a broad in-situ characterization of a geologic site of interest based on fairly rapid techniques that can be implemented by either an astronaut or a robotic explorer. The handheld XRF instrument we used for this study was the Innov-X Systems Delta XRF spectrometer.

  19. Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

    Directory of Open Access Journals (Sweden)

    Krishnamoorthy Arumugam

    2014-04-01

    Full Text Available Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the

  20. Surface complexation of neptunium (V) onto whole cells and cell componets of Shewanella alga

    Energy Technology Data Exchange (ETDEWEB)

    Reed, Donald Timothy [Los Alamos National Laboratory; Deo, Randhir P [ASU; Rittmann, Bruce E [ASU; Songkasiri, Warinthorn [UNAFFILIATED

    2008-01-01

    We systematically quantified surface complexation of neptunium(V) onto whole cells of Shewanella alga strain BrY and onto cell wall and extracellular polymeric substances (EPS) of S. alga. We first performed acid and base titrations and used the mathematical model FITEQL with constant-capacitance surface-complexation to determine the concentrations and deprotonation constants of specific surface functional groups. Deprotonation constants most likely corresponded to a carboxyl site associated with amino acids (pK{sub a} {approx} 2.4), a carboxyl group not associated with amino acids (pK{sub a} {approx} 5), a phosphoryl site (pK{sub a} {approx} 7.2), and an amine site (pK{sub a} > 10). We then carried out batch sorption experiments with Np(V) and each of the S. alga components at different pHs. Results show that solution pH influenced the speciation of Np(V) and each of the surface functional groups. We used the speciation sub-model of the biogeochemical model CCBATCH to compute the stability constants for Np(V) complexation to each surface functional group. The stability constants were similar for each functional group on S. alga bacterial whole cells, cell walls, and EPS, and they explain the complicated sorption patterns when they are combined with the aqueous-phase speciation of Np(V). For pH < 8, NpO{sub 2}{sup +} was the dominant form of Np(V), and its log K values for the low-pK{sub a} carboxyl, other carboxyl, and phosphoryl groups were 1.75, 1.75, and 2.5 to 3.1, respectively. For pH greater than 8, the key surface ligand was amine >XNH3+, which complexed with NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-}. The log K for NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-} complexed onto the amine groups was 3.1 to 3.6. All of the log K values are similar to those of Np(V) complexes with aqueous carboxyl and N-containing carboxyl ligands. These results point towards the important role of surface complexation in defining key actinide-microbiological interactions in the subsurface.

  1. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

    Science.gov (United States)

    Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

    2018-01-01

    Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

  2. A physically-based hybrid framework to estimate daily-mean surface fluxes over complex terrain

    Science.gov (United States)

    Huang, Hsin-Yuan; Hall, Alex

    2016-06-01

    In this study we developed and examined a hybrid modeling approach integrating physically-based equations and statistical downscaling to estimate fine-scale daily-mean surface turbulent fluxes (i.e., sensible and latent heat fluxes) for a region of southern California that is extensively covered by varied vegetation types over a complex terrain. The selection of model predictors is guided by physical parameterizations of surface flux used in land surface models and analysis showing net shortwave radiation that is a major source of variability in the surface energy budget. Through a structure of multivariable regression processes with an application of near-surface wind estimates from a previous study, we successfully reproduce dynamically-downscaled 3 km resolution surface flux data. The overall error in our estimates is less than 20 % for both sensible and latent heat fluxes, while slightly larger errors are seen in high-altitude regions. The major sources of error in estimates include the limited information provided in coarse reanalysis data, the accuracy of near-surface wind estimates, and an ignorance of the nonlinear diurnal cycle of surface fluxes when using daily-mean data. However, with reasonable and acceptable errors, this hybrid modeling approach provides promising, fine-scale products of surface fluxes that are much more accurate than reanalysis data, without performing intensive dynamical simulations.

  3. Concept study for a low cost near-term Mars surface sample return mission

    Science.gov (United States)

    Draper, C.; Kemble, S.; Parkinson, R.; Smith, M.; Thatcher, J.; Reedman, T.; Sallaberger, C.; Pillinger, C.; Sims, M.

    Man has always had a fascination with the red planet and the quest to reveal its secrets. Although in the past this ques t has been confined to observation from afar and in-situ analysis by dated technology, the chance now exists to extract far more from the Martian surface than ever before - by bringing it home. The idea of a Mars Sample Return mission is not a new phenomenon and plans have been in existence for the last 30 years. The trouble is that these have always been restricted on the grounds of technology, politics and, more predominantly, cost. Many such missions have been estimated at well over 1billion, with huge development times and multiple launches for various mission stages. Plans for direct return missions from the Martian surface had the drawbacks of (a) being too expensive in terms of the launch costs required to lift the propellant needed for return and (b) being too slow if an in-situ resource propellant production technique was used. The alternative solution was to return via a rendezvous in Mars orbit, thus reducing the mass to be transported to and from the Martian surface. The most popular of the orbital rendezvous options involved the launch of a combined Mars Ascent Vehicle/Mars Rover mission to gather samples in readiness for a subsequent return to Earth via a second mission that would deliver an Earth Return Vehicle into Mars orbit with which to transport the samples back. This method had the disadvantages of incurring large costs from the prolonged stay at Mars and high launch costs due to the necessity of two separate launches. The concept of this study is to utilise the orbital rendezvous method but incorporate each of the elements into a single mission (i.e. one launch) using mature and affordable lander technology to return a small regolith core sample. This not only reduces launch and development costs, making the mission more `affordable', but also lowers the risk of mission failure compared to the two-launch method. An

  4. Preparation of Magnetic Sorbent with Surface Modified by C18for Removal of Selected Organic Pollutants from Aqueous Samples

    Science.gov (United States)

    Kuráň, Pavel; Pilnaj, Dominik; Ciencialová, Lucie; Pšenička, Martin

    2017-12-01

    Magnetic sorbents have great potential in environmental applications due to their simple synthesis and separation in magnetic field, usability in heterogeneous systems and low toxicity. Possible syntheses, surface modifications and characteristics were described by Li et al 2013. This type of solid-phase extraction is being successfully used in various fields as health care, microbiology, biotechnologies or sample preconcentration in analytical chemistry. In this preliminary study we report on the preparation and application of magnetically separable sorbent with surface modified by C18 alkyl chain for purification of water contaminated by environmentally hazardous organic compounds. Magnetic cores were co-precipitated from Fe2+ and Fe3+ chlorides in alkalic aqueous solution. Surface of synthetized Fe3O4 was modified with SiO2 by tetraethylorthosilicate to assure physico-chemical stability. Furthermore, Fe3O4/SiO2 complex has been treated by C18 functional group, which provides good affinity towards hydrophobic substances in water. Efficiency of sorption under various conditions has been examined on benzene, toluene, ethylbenzene and xylenes (BTEX), compounds found in petroleum products which contaminate air, soil and groundwater near of store tanks. Sorption kinetics was followed by gas chromatography with mass spectrometry. The preliminary sorption kinetics data and efficiency of BTEX removal point at the possible application of prepared magnetic sorbent for BTEX removal, especially for ethylbenzene and xylenes.

  5. Using public participation to sample trace metals in lake surface sediments: the OPAL Metals Survey.

    Science.gov (United States)

    Turner, S D; Rose, N L; Goldsmith, B; Bearcock, J M; Scheib, C; Yang, H

    2017-05-01

    Members of the public in England were invited in 2010 to take part in a national metals survey, by collecting samples of littoral sediment from a standing water body for geochemical analysis. To our knowledge, this is the first national sediment metals survey using public participation and reveals a snapshot of the extent of metals contamination in ponds and lakes across England. Hg, Ni, Cu, Zn and Pb concentrations exceeding sediment quality guidelines for the health of aquatic biota are ubiquitous in ponds and lakes, not just in areas with a legacy of industrial activity. To validate the public sampling approach, a calibration exercise was conducted at ten water bodies selected to represent a range of lakes found across England. Sediment concentrations of Hg, Ni, Cu, Zn and Pb were measured in samples of soil, stream and littoral and deep water sediment to assess inputs. Significant differences between littoral sediment metal concentrations occur due to local variability, but also organic content, especially in upland, peat soil catchments. Variability of metal concentrations between littoral samples is shown to be low in small (complex inputs and variation in organic content of littoral samples have a greater variability. Collection of littoral sediments in small lakes and ponds, with or without voluntary participation, can provide a reliable sampling technique for the preliminary assessment of metal contamination in standing waters. However, the heterogeneity of geology, soils and history/extent of metal contamination in the English landscape, combined with the random nature of sample collection, shows that systematic sampling for evaluating the full extent of metal contamination in lakes is still required.

  6. Characterization of Complex Fractionated Atrial Electrograms by Sample Entropy: An International Multi-Center Study

    Directory of Open Access Journals (Sweden)

    Eva Cirugeda–Roldán

    2015-10-01

    Full Text Available Atrial fibrillation (AF is the most commonly clinically-encountered arrhythmia. Catheter ablation of AF is mainly based on trigger elimination and modification of the AF substrate. Substrate mapping ablation of complex fractionated atrial electrograms (CFAEs has emerged to be a promising technique. To improve substrate mapping based on CFAE analysis, automatic detection algorithms need to be developed in order to simplify and accelerate the ablation procedures. According to the latest studies, the level of fractionation has been shown to be promisingly well estimated from CFAE measured during radio frequency (RF ablation of AF. The nature of CFAE is generally nonlinear and nonstationary, so the use of complexity measures is considered to be the appropriate technique for the analysis of AF records. This work proposes the use of sample entropy (SampEn, not only as a way to discern between non-fractionated and fractionated atrial electrograms (A-EGM, Entropy 2015, 17 7494 but also as a tool for characterizing the degree of A-EGM regularity, which is linked to changes in the AF substrate and to heart tissue damage. The use of SampEn combined with a blind parameter estimation optimization process enables the classification between CFAE and non-CFAE with statistical significance (p < 0:001, 0.89 area under the ROC, 86% specificity and 77% sensitivity over a mixed database of A-EGM combined from two independent CFAE signal databases, recorded during RF ablation of AF in two EU countries (542 signals in total. On the basis of the results obtained in this study, it can be suggested that the use of SampEn is suitable for real-time support during navigation of RF ablation of AF, as only 1.5 seconds of signal segments need to be analyzed.

  7. Reduction of artifacts in fluorescence correlation spectroscopy due to sample adsorption on optical glass surfaces.

    Science.gov (United States)

    Turner, Daniel K; Wayman, Ashley E; Rolando, Chelsey N; Dande, Prasad; Carter, Phillip W; Remsen, Edward E

    2013-06-01

    The preparation of glass cell surfaces that are chemically functionalized with poly(ethylene glycol) (PEG) chains to reduce sample adsorption and their use in fluorescence correlation spectroscopy (FCS) is described. Optical glass coverslips were acid etched and reacted with either 750 Mr PEG (PEG-750) or 5000 Mr PEG (PEG-5000) to produce adsorption-resistant optical surfaces. FCS data for Nile red-loaded Triton X-100 micelles (NR-TX-100) and Alexa Fluor 555-labeled proteins, bovine serum albumin (BSA-A555), lipidized BSA (lipid-BSA-A555), and three low molecular weight dyes deposited on PEGylated coverslips were evaluated. Measurement artifacts due to sample adsorption on the PEG-5000 functionalized coverslips were reduced significantly for the majority of test materials. Calculations of translational diffusion coefficients and Stokes radii confirmed the effectiveness of this approach. PEG-5000 functionalized coverslips were demonstrated as more effective in inhibiting adsorption than PEG-750 functionalized coverslips. Neither of the functionalized coverslips inhibited the adsorption of one test compound, rhodamine B, a dye that adsorbs strongly on glass surfaces. The use of longer PEG chains in conjunction with chemical cross-linking is proposed for producing a denser, less porous PEG layer for the prevention of strongly glass-adsorbing fluorophores that do not interact with the PEG layer.

  8. Microjetting from grooved surfaces in metallic samples subjected to laser driven shocks

    Science.gov (United States)

    de Rességuier, T.; Lescoute, E.; Sollier, A.; Prudhomme, G.; Mercier, P.

    2014-01-01

    When a shock wave propagating in a solid sample reflects from a free surface, geometrical effects predominantly governed by the roughness and defects of that surface may lead to the ejection of tiny jets that may breakup into high velocity, approximately micrometer-size fragments. This process referred to as microjetting is a major safety issue for engineering applications such as pyrotechnics or armour design. Thus, it has been widely studied both experimentally, under explosive and impact loading, and theoretically. In this paper, microjetting is investigated in the specific loading conditions associated to laser shocks: very short duration of pressure application, very high strain rates, small spatial scales. Material ejection from triangular grooves in the free surface of various metallic samples is studied by combining transverse optical shadowgraphy and time-resolved velocity measurements. The influences of the main parameters (groove angle, shock pressure, nature of the metal) on jet formation and ejection velocity are quantified, and the results are compared to theoretical estimates.

  9. Microjetting from grooved surfaces in metallic samples subjected to laser driven shocks

    Energy Technology Data Exchange (ETDEWEB)

    Rességuier, T. de, E-mail: resseguier@ensma.fr [Institut PPRIME, UPR 3346, CNRS, ENSMA, Université de Poitiers, 1 ave. Clément Ader, 86961 Futuroscope Cedex (France); Lescoute, E.; Sollier, A.; Prudhomme, G.; Mercier, P. [CEA, DAM, DIF, 91297 Arpajon (France)

    2014-01-28

    When a shock wave propagating in a solid sample reflects from a free surface, geometrical effects predominantly governed by the roughness and defects of that surface may lead to the ejection of tiny jets that may breakup into high velocity, approximately micrometer-size fragments. This process referred to as microjetting is a major safety issue for engineering applications such as pyrotechnics or armour design. Thus, it has been widely studied both experimentally, under explosive and impact loading, and theoretically. In this paper, microjetting is investigated in the specific loading conditions associated to laser shocks: very short duration of pressure application, very high strain rates, small spatial scales. Material ejection from triangular grooves in the free surface of various metallic samples is studied by combining transverse optical shadowgraphy and time-resolved velocity measurements. The influences of the main parameters (groove angle, shock pressure, nature of the metal) on jet formation and ejection velocity are quantified, and the results are compared to theoretical estimates.

  10. Applications of magnetic surface imprinted materials for solid phase extraction of levofloxacin in serum samples.

    Science.gov (United States)

    Xiao, Deli; Wang, Cuixia; Dai, Hao; Peng, Jun; He, Jia; Zhang, Kai; Kong, Sumei; Qiu, Panzi; He, Hua

    2015-05-01

    In this work, molecularly imprinted magnetic carbon nanotubes (MCNTs@MIPs) was prepared with surface imprinting technique for extraction of levofloxacin in serum samples. The preparation of molecularly imprinted polymers (MIPs) used levofloxacin as template, methacrylic acid as functional monomer, and ethylene glycol dimethacrylate as cross-linker, and the magnetic carbon nanotubes (MCNTs) was synthesized by solvothermal method. The prepared polymers not only can be separated and collected easily by an external magnetic, but also exhibited high specific surface area and high selectivity to template molecules. Kinetic adsorption and static adsorption capacity investigations indicated that the synthesized MCNTs@MIPs had excellent recognition towards levofloxacin. Furthermore, magnetic solid phase extraction (MSPE) using the prepared MCNTs@MIPs as sorbent was then investigated, and an efficient sample cleanup was obtained with recoveries ranged from 78.7 ± 4.8 % to 83.4 ± 4.1%. In addition, several parameters, including the pH of samples, the amount of MCNTs@MIPs, the adsorption and desorption times, and the eluent, were investigated to obtain optimal extraction efficiency. Under the optimal extraction conditions, the stability of the polymer was also evaluated, and the average recovery reduced less than 7.6% after 5 cycles. MCNTs@MIPs successfully applied in the preconcentration and determination of levofloxacin in serum sample suggested that the MSPE method based on the novel polymers could be a promising alternative for selective and efficient extraction of trace amounts of pharmaceutical substances in bio-matrix samples. Copyright © 2015 John Wiley & Sons, Ltd.

  11. Fabrication of SERS Active Surface on Polyimide Sample by Excimer Laser Irradiation

    Directory of Open Access Journals (Sweden)

    T. Csizmadia

    2014-01-01

    Full Text Available A possible application of excimer laser irradiation for the preparation of surface enhanced Raman spectroscopy (SERS substrate is demonstrated. A polyimide foil of 125 μm thickness was irradiated by 240 pulses of focused ArF excimer laser beam (λ = 193 nm, FWHM = 20 ns. The applied fluence was varied between 40 and 80 mJ/cm2. After laser processing, the sample was coated with 40 nm silver by PLD in order to create a conducting layer required for the SERS application. The SERS activity of the samples was tested by Raman microscopy. The Raman spectra of Rhodamine 6G aqueous solution (c=10−3 mol/dm3 were collected from the patterned and metalized areas. For areas prepared at 40–60 mJ/cm2 laser fluences, the measured Raman intensities have shown a linear dependence on the applied laser fluence, while above 60 mJ/cm2 saturation was observed. The morphology of the SERS active surface areas was investigated by scanning electron microscopy. Finite element modeling was performed in order to simulate the laser-absorption induced heating of the polyimide foil. The simulation resulted in the temporal and spatial distribution of the estimated temperature in the irradiated polyimide sample, which are important for understanding the structure formation process.

  12. Pre-equilibrium solid-phase microextraction of free analyte in complex samples: correction for mass transfer variation from protein binding and matrix tortuosity.

    Science.gov (United States)

    Zhang, Xu; Oakes, Ken D; Hoque, Md Ehsanul; Luong, Di; Metcalfe, Chris D; Pawliszyn, Janusz; Servos, Mark R

    2011-05-01

    The accurate measurement of free analyte concentrations within complex sample matrixes by pre-equilibrium solid-phase microextraction (SPME) has proven challenging due to variations in mass uptake kinetics. For the first time, the effects of the sample binding matrix and tortuosity on the kinetics of analyte extraction (from the sample to the SPME fiber) are demonstrated to be quantitatively symmetrical with those of the desorption of preloaded deuterated standards (from the fiber to the sample matrix). Consequently, kinetic calibration methods can be employed to correct for variation in SPME sampling kinetics, facilitating the application of pre-equilibrium SPME within complex sample systems. This approach was applied ex vivo to measure pharmaceuticals in fish muscle tissues, with results consistent with those obtained from equilibrium SPME and microdialysis. The developed method has the inherent advantages of being more accurate, precise, and reproducible, thus providing the framework for applications where rapid measurement of free analyte concentrations (within complicated sample matrixes such as biological tissues, sediment, and surface water) are required.

  13. Overcoming Matrix Effects in a Complex Sample: Analysis of Multiple Elements in Multivitamins by Atomic Absorption Spectroscopy

    Science.gov (United States)

    Arnold, Randy J.; Arndt, Brett; Blaser, Emilia; Blosser, Chris; Caulton, Dana; Chung, Won Sog; Fiorenza, Garrett; Heath, Wyatt; Jacobs, Alex; Kahng, Eunice; Koh, Eun; Le, Thao; Mandla, Kyle; McCory, Chelsey; Newman, Laura; Pithadia, Amit; Reckelhoff, Anna; Rheinhardt, Joseph; Skljarevski, Sonja; Stuart, Jordyn; Taylor, Cassie; Thomas, Scott; Tse, Kyle; Wall, Rachel; Warkentien, Chad

    2011-01-01

    A multivitamin tablet and liquid are analyzed for the elements calcium, magnesium, iron, zinc, copper, and manganese using atomic absorption spectrometry. Linear calibration and standard addition are used for all elements except calcium, allowing for an estimate of the matrix effects encountered for this complex sample. Sample preparation using…

  14. Evaluation of Methods to Compute Complex Sample Standard Errors in Latent Regression Models. Research Report. ETS RR-09-49

    Science.gov (United States)

    Oranje, Andreas; Li, Deping; Kandathil, Mathew

    2009-01-01

    Several complex sample standard error estimators based on linearization and resampling for the latent regression model of the National Assessment of Educational Progress (NAEP) are studied with respect to design choices such as number of items, number of regressors, and the efficiency of the sample. This paper provides an evaluation of the extent…

  15. Attachment Patterns and Complex Trauma in a Sample of Adults Diagnosed with Gender Dysphoria

    Directory of Open Access Journals (Sweden)

    Guido Giovanardi

    2018-02-01

    Full Text Available The current study investigated attachment representations and complex trauma in a sample of gender dysphoric adults. Although it has been proven that the psychological wellbeing of gender diverse persons is largely mediated by family acceptance and support, research on their relationships with parental figures is scarce. A total of 95 adults took part in the study. The attachment distribution was as follows: 27% secure, 27% insecure and 46% disorganized. Regarding early traumas, 56% experienced four or more traumatic forms. Further, gender dysphoric adults showed significantly higher levels of attachment disorganization and polyvictimisation, relative to controls. Comparisons of subgroups, defined by natal gender, showed that trans women, compared to control males, had more involving and physically and psychologically abusive fathers, and were more often separated from their mothers; trans men, relative to female controls, had more involving mothers and were more frequently separated from and neglected by their fathers. The research has several implications for treatment, clinical health psychology, family support and education.

  16. POP-ART: thermodynamically correct activated event sampling in complex materials

    Science.gov (United States)

    Chubynsky, M. V.; Vocks, Henk; Mousseau, Normand; Barkema, G. T.

    2006-03-01

    Dynamics of complex systems with a rugged energy landscape can be represented as a sequence of rare activated events during which the system jumps between different potential energy minima. The activation-relaxation technique (ART) [1] is an efficient method of sampling such events; however, because of an unknown bias in selecting these events it cannot easily provide thermodynamical information. We present a modification of ART, the properly obeying probability ART (POP-ART) [2]. POP-ART combines short molecular dynamics runs with ART-like activated moves, with an additional accept/reject step designed to satisfy detailed balance and thus reproduce correct thermodynamics. Both correctness and efficiency of the method have been tested using a variety of systems. We mention briefly some ways of extending the approach to obtain correct dynamics as well.[1] G.T. Barkema and N. Mousseau, Phys. Rev. Lett. 77, 4358 (1996)[2] H. Vocks, M.V. Chubynsky, G.T. Barkema and N. Mousseau, J. Chem. Phys., accepted

  17. Design of a WSN for the Sampling of Environmental Variability in Complex Terrain

    Directory of Open Access Journals (Sweden)

    Miguel A. Martín-Tardío

    2014-11-01

    Full Text Available In-situ environmental parameter measurements using sensor systems connected to a wireless network have become widespread, but the problem of monitoring large and mountainous areas by means of a wireless sensor network (WSN is not well resolved. The main reasons for this are: (1 the environmental variability distribution is unknown in the field; (2 without this knowledge, a huge number of sensors would be necessary to ensure the complete coverage of the environmental variability and (3 WSN design requirements, for example, effective connectivity (intervisibility, limiting distances and controlled redundancy, are usually solved by trial and error. Using temperature as the target environmental variable, we propose: (1 a method to determine the homogeneous environmental classes to be sampled using the digital elevation model (DEM and geometric simulations and (2 a procedure to determine an effective WSN design in complex terrain in terms of the number of sensors, redundancy, cost and spatial distribution. The proposed methodology, based on geographic information systems and binary integer programming can be easily adapted to a wide range of applications that need exhaustive and continuous environmental monitoring with high spatial resolution. The results show that the WSN design is perfectly suited to the topography and the technical specifications of the sensors, and provides a complete coverage of the environmental variability in terms of Sun exposure. However these results still need be validated in the field and the proposed procedure must be refined.

  18. Evaluation of wastewater contaminant transport in surface waters using verified Lagrangian sampling

    Science.gov (United States)

    Antweiler, Ronald C.; Writer, Jeffrey H.; Murphy, Sheila F.

    2014-01-01

    Contaminants released from wastewater treatment plants can persist in surface waters for substantial distances. Much research has gone into evaluating the fate and transport of these contaminants, but this work has often assumed constant flow from wastewater treatment plants. However, effluent discharge commonly varies widely over a 24-hour period, and this variation controls contaminant loading and can profoundly influence interpretations of environmental data. We show that methodologies relying on the normalization of downstream data to conservative elements can give spurious results, and should not be used unless it can be verified that the same parcel of water was sampled. Lagrangian sampling, which in theory samples the same water parcel as it moves downstream (the Lagrangian parcel), links hydrologic and chemical transformation processes so that the in-stream fate of wastewater contaminants can be quantitatively evaluated. However, precise Lagrangian sampling is difficult, and small deviations – such as missing the Lagrangian parcel by less than 1 h – can cause large differences in measured concentrations of all dissolved compounds at downstream sites, leading to erroneous conclusions regarding in-stream processes controlling the fate and transport of wastewater contaminants. Therefore, we have developed a method termed “verified Lagrangian” sampling, which can be used to determine if the Lagrangian parcel was actually sampled, and if it was not, a means for correcting the data to reflect the concentrations which would have been obtained had the Lagrangian parcel been sampled. To apply the method, it is necessary to have concentration data for a number of conservative constituents from the upstream, effluent, and downstream sites, along with upstream and effluent concentrations that are constant over the short-term (typically 2–4 h). These corrections can subsequently be applied to all data, including non-conservative constituents. Finally, we

  19. Surface glycosylation of polysulfone membrane towards a novel complexing membrane for boron removal.

    Science.gov (United States)

    Meng, Jianqiang; Yuan, Jing; Kang, Yinlin; Zhang, Yufeng; Du, Qiyun

    2012-02-15

    In this study, a novel complexing membrane was synthesized for boron removal from aqueous solution. A glycopolymer, poly(2-gluconamidoethyl methacrylate) (PGAMA), was grafted onto the chloromethylated polysulfone (CMPSF) microporous membrane via surface-initiated ATRP (SIATRP). The glycosylated PSF (GlyPSF) membrane was characterized by attenuated total refection-Flourier transform infrared spectroscopy (ATR-FTIR), X-ray photoelectron spectroscopy (XPS), and field emission scanning electron microscopy (FESEM). It was demonstrated that PGAMA was successfully anchored onto the membrane surface and the grafting yield can be tuned in a wide range up to 5.9 mg/cm(2) by varying the polymerization time. The complexing membrane can adsorb boron rapidly with the equilibrium reached within 2h and has a remarkable high boron adsorption capacity higher than 2.0 mmol/g at optimized conditions. Freundlich, Langmuir, and Dubinin-Radushkevich adsorption isotherms were applied, and the data were best described by Langmuir model. Kinetic data were analyzed, and the data fitted very well to the pseudo-second-order rate expression. The optimal pH for boron uptake is in a wide range of 6-9, and the optimal initial boron concentration is over 300 mg/L. Studies of ionic strength effects indicated the formation of inner-sphere surface complexes. The complexed boron can be leached quantitatively under acid condition. Copyright © 2011 Elsevier Inc. All rights reserved.

  20. Surface complexation of carboxylate adheres Cryptosporidium parvum öocysts to the hematite-water interface

    Science.gov (United States)

    Gao, X.; Metge, D.W.; Ray, C.; Harvey, R.W.; Chorover, J.

    2009-01-01

    The interaction of viable Cryptosporidium parvum öocysts at the hematite (α-Fe2O3)−water interface was examined over a wide range in solution chemistry using in situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy. Spectra for hematite-sorbed öocysts showed distinct changes in carboxylate group vibrations relative to spectra obtained in the absence of hematite, indicative of direct chemical bonding between carboxylate groups and Fe metal centers of the hematite surface. The data also indicate that complexation modes vary with solution chemistry. In NaCl solution, öocysts are bound to hematite via monodentate and binuclear bidentate complexes. The former predominates at low pH, whereas the latter becomes increasingly prevalent with increasing pH. In a CaCl2 solution, only binuclear bidentate complexes are observed. When solution pH is above the point of zero net proton charge (PZNPC) of hematite, öocyst surface carboxylate groups are bound to the mineral surface via outer-sphere complexes in both electrolyte solutions.

  1. Design Process Control for Improved Surface Finish of Metal Additive Manufactured Parts of Complex Build Geometry

    Directory of Open Access Journals (Sweden)

    Mikdam Jamal

    2017-12-01

    Full Text Available Metal additive manufacturing (AM is increasingly used to create complex 3D components at near net shape. However, the surface finish (SF of the metal AM part is uneven, with surface roughness being variable over the facets of the design. Standard post-processing methods such as grinding and linishing often meet with major challenges in finishing parts of complex shape. This paper reports on research that demonstrated that mass finishing (MF processes are able to deliver high-quality surface finishes (Ra and Sa on AM-generated parts of a relatively complex geometry (both internal features and external facets under select conditions. Four processes were studied in this work: stream finishing, high-energy (HE centrifuge, drag finishing and disc finishing. Optimisation of the drag finishing process was then studied using a structured design of experiments (DOE. The effects of a range of finishing parameters were evaluated and optimal parameters and conditions were determined. The study established that the proposed method can be successfully applied in drag finishing to optimise the surface roughness in an industrial application and that it is an economical way of obtaining the maximum amount of information in a short period of time with a small number of tests. The study has also provided an important step in helping understand the requirements of MF to deliver AM-generated parts to a target quality finish and cycle time.

  2. Complex dispersion relation of surface acoustic waves at a lossy metasurface

    Science.gov (United States)

    Schwan, Logan; Geslain, Alan; Romero-García, Vicente; Groby, Jean-Philippe

    2017-01-01

    The complex dispersion relation of surface acoustic waves (SAWs) at a lossy resonant metasurface is theoretically and experimentally reported. The metasurface consists of the periodic arrangement of borehole resonators in a rigid substrate. The theoretical model relies on a boundary layer approach that provides the effective metasurface admittance governing the complex dispersion relation in the presence of viscous and thermal losses. The model is experimentally validated by measurements in the semi-anechoic chamber. The complex SAW dispersion relation is experimentally retrieved from the analysis of the spatial Laplace transform of the pressure scanned along a line at the metasurface. The geometrical spreading of the energy from the speaker is accounted for, and both the real and imaginary parts of the SAW wavenumber are obtained. The results show that the strong reduction of the SAW group velocity occurs jointly with a drastic attenuation of the wave, leading to the confinement of the field close to the source and preventing the efficient propagation of such slow-sound surface modes. The method opens perspectives to theoretically predict and experimentally characterize both the dispersion and the attenuation of surface waves at structured surfaces.

  3. Quantitative Caffeine Analysis Using a Surface Sampling Probe Electrospray Ionization Tandem Mass Spectrometry System

    Energy Technology Data Exchange (ETDEWEB)

    Ford, Michael J [ORNL; Deibel, Michael A. [Earlham College; Tomkins, Bruce A [ORNL; Van Berkel, Gary J [ORNL

    2005-01-01

    Quantitative determination of caffeine on reversed-phase C8 thin-layer chromatography plates using a surface sampling electrospray ionization system with tandem mass spectrometry detection is reported. The thin-layer chromatography/electrospray tandem mass spectrometry method employed a deuterium-labeled caffeine internal standard and selected reaction monitoring detection. Up to nine parallel caffeine bands on a single plate were sampled in a single surface scanning experiment requiring 35 min at a surface scan rate of 44 {mu}m/s. A reversed-phase HPLC/UV caffeine assay was developed in parallel to assess the mass spectrometry method performance. Limits of detection for the HPLC/UV and thin-layer chromatography/electrospray tandem mass spectrometry methods determined from the calibration curve statistics were 0.20 ng injected (0.50 {mu}L) and 1.0 ng spotted on the plate, respectively. Spike recoveries with standards and real samples ranged between 97 and 106% for both methods. The caffeine content of three diet soft drinks (Diet Coke, Diet Cherry Coke, Diet Pepsi) and three diet sport drinks (Diet Turbo Tea, Speed Stack Grape, Speed Stack Fruit Punch) was measured. The HPLC/UV and mass spectrometry determinations were in general agreement, and these values were consistent with the quoted values for two of the three diet colas. In the case of Diet Cherry Coke and the diet sports drinks, the determined caffeine amounts using both methods were consistently higher (by 8% or more) than the literature values.

  4. Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation

    Energy Technology Data Exchange (ETDEWEB)

    Veselská, Veronika, E-mail: veselskav@fzp.czu.cz [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Fajgar, Radek [Department of Analytical and Material Chemistry, Institute of Chemical Process Fundamentals of the CAS, v.v.i., Rozvojová 135/1, CZ-16502, Prague (Czech Republic); Číhalová, Sylva [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic); Bolanz, Ralph M. [Institute of Geosciences, Friedrich-Schiller-University Jena, Carl-Zeiss-Promenade 10, DE-07745, Jena (Germany); Göttlicher, Jörg; Steininger, Ralph [ANKA Synchrotron Radiation Facility, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, DE-76344, Eggenstein-Leopoldshafen (Germany); Siddique, Jamal A.; Komárek, Michael [Department of Environmental Geosciences, Faculty of Environmental Sciences, Czech University of Life Sciences Prague, Kamýcka 129, CZ-16521, Prague (Czech Republic)

    2016-11-15

    Highlights: • Study of Cr(VI) adsorption on soil minerals over a large range of conditions. • Combined surface complexation modeling and spectroscopic techniques. • Diffuse-layer and triple-layer models used to obtain fits to experimental data. • Speciation of Cr(VI) and Cr(III) was assessed. - Abstract: This study investigates the mechanisms of Cr(VI) adsorption on natural clay (illite and kaolinite) and synthetic (birnessite and ferrihydrite) minerals, including its speciation changes, and combining quantitative thermodynamically based mechanistic surface complexation models (SCMs) with spectroscopic measurements. Series of adsorption experiments have been performed at different pH values (3–10), ionic strengths (0.001–0.1 M KNO{sub 3}), sorbate concentrations (10{sup −4}, 10{sup −5}, and 10{sup −6} M Cr(VI)), and sorbate/sorbent ratios (50–500). Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy were used to determine the surface complexes, including surface reactions. Adsorption of Cr(VI) is strongly ionic strength dependent. For ferrihydrite at pH <7, a simple diffuse-layer model provides a reasonable prediction of adsorption. For birnessite, bidentate inner-sphere complexes of chromate and dichromate resulted in a better diffuse-layer model fit. For kaolinite, outer-sphere complexation prevails mainly at lower Cr(VI) loadings. Dissolution of solid phases needs to be considered for better SCMs fits. The coupled SCM and spectroscopic approach is thus useful for investigating individual minerals responsible for Cr(VI) retention in soils, and improving the handling and remediation processes.

  5. Control of the positional relationship between a sample collection instrument and a surface to be analyzed during a sampling procedure using a laser sensor

    Science.gov (United States)

    Van Berkel, Gary J [Clinton, TN; Kertesz, Vilmos [Knoxville, TN

    2012-02-21

    A system and method utilizes distance-measuring equipment including a laser sensor for controlling the collection instrument-to-surface distance during a sample collection process for use, for example, with mass spectrometric detection. The laser sensor is arranged in a fixed positional relationship with the collection instrument, and a signal is generated by way of the laser sensor which corresponds to the actual distance between the laser sensor and the surface. The actual distance between the laser sensor and the surface is compared to a target distance between the laser sensor and the surface when the collection instrument is arranged at a desired distance from the surface for sample collecting purposes, and adjustments are made, if necessary, so that the actual distance approaches the target distance.

  6. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  7. The first potential energy surface and microwave spectra of the Hg-CO2 complex

    Science.gov (United States)

    Wang, Zhongquan; Feng, Eryin; Zhang, Chunzao; Sun, Chunyan

    2017-12-01

    The first ab initio potential energy surface of the Hg-CO2 complex was calculated using the single- and double-excitation coupled-cluster theory with a noniterative perturbation treatment of triple ex-citations [CCSD(T)]. The potential had a global minimum with energy -284.48 cm-1 for a T-shaped geometry with R = 6.90a0 . Using the potential, the bound states for five isotopomers of Hg-CO2 complexes were calculated. The theoretical rotational spectra and molecular constants are all in good agreement with the experimental counterparts.

  8. Riemann surfaces of complex classical trajectories and tunnelling splitting in one-dimensional systems

    Science.gov (United States)

    Harada, Hiromitsu; Mouchet, Amaury; Shudo, Akira

    2017-10-01

    The topology of complex classical paths is investigated to discuss quantum tunnelling splittings in one-dimensional systems. Here the Hamiltonian is assumed to be given as polynomial functions, so the fundamental group for the Riemann surface provides complete information on the topology of complex paths, which allows us to enumerate all the possible candidates contributing to the semiclassical sum formula for tunnelling splittings. This naturally leads to action relations among classically disjoined regions, revealing entirely non-local nature in the quantization condition. The importance of the proper treatment of Stokes phenomena is also discussed in Hamiltonians in the normal form.

  9. Clostridium difficile from food and surface samples in a Belgian nursing home: an unlikely source of contamination.

    Science.gov (United States)

    Rodriguez, C; Korsak, N; Taminiau, B; Avesani, V; Van Broeck, J; Brach, P; Delmée, M; Daube, G

    2015-04-01

    This study investigates the contamination of foods and surfaces with Clostridium difficile in a single nursing home. C. difficile PCR-ribotype 078 was found in one food sample and in none of the tested surfaces. These results indicate that food and surfaces are an unlikely source of C. difficile infection in this setting. Copyright © 2015 Elsevier Ltd. All rights reserved.

  10. Sub-monolayer film growth of a volatile lanthanide complex on metallic surfaces

    Directory of Open Access Journals (Sweden)

    Hironari Isshiki

    2015-12-01

    Full Text Available We deposited a volatile lanthanide complex, tris(2,2,6,6-tetramethyl-3,5-heptanedionatoterbium(III, onto metal surfaces of Cu(111, Ag(111 and Au(111 in vacuum and observed well-ordered sub-monolayer films with low temperature (5 K scanning tunneling microscopy. The films show a distorted three-fold symmetry with a commensurate structure. Scanning tunneling spectroscopy reveals molecular orbitals delocalized on the ligands of the molecule. Our results imply that this complex can be transferred onto the metal substrates without molecular decomposition or contamination of the surface. This new rare-earth-based class of molecules broadens the choice of molecular magnets to study with scanning tunneling microscopy.

  11. Evaluation of Two Surface Sampling Methods for Microbiological and Chemical Analyses To Assess the Presence of Biofilms in Food Companies.

    Science.gov (United States)

    Maes, Sharon; Huu, Son Nguyen; Heyndrickx, Marc; Weyenberg, Stephanie van; Steenackers, Hans; Verplaetse, Alex; Vackier, Thijs; Sampers, Imca; Raes, Katleen; Reu, Koen De

    2017-12-01

    Biofilms are an important source of contamination in food companies, yet the composition of biofilms in practice is still mostly unknown. The chemical and microbiological characterization of surface samples taken after cleaning and disinfection is very important to distinguish free-living bacteria from the attached bacteria in biofilms. In this study, sampling methods that are potentially useful for both chemical and microbiological analyses of surface samples were evaluated. In the manufacturing facilities of eight Belgian food companies, surfaces were sampled after cleaning and disinfection using two sampling methods: the scraper-flocked swab method and the sponge stick method. Microbiological and chemical analyses were performed on these samples to evaluate the suitability of the sampling methods for the quantification of extracellular polymeric substance components and microorganisms originating from biofilms in these facilities. The scraper-flocked swab method was most suitable for chemical analyses of the samples because the material in these swabs did not interfere with determination of the chemical components. For microbiological enumerations, the sponge stick method was slightly but not significantly more effective than the scraper-flocked swab method. In all but one of the facilities, at least 20% of the sampled surfaces had more than 102 CFU/100 cm2. Proteins were found in 20% of the chemically analyzed surface samples, and carbohydrates and uronic acids were found in 15 and 8% of the samples, respectively. When chemical and microbiological results were combined, 17% of the sampled surfaces were contaminated with both microorganisms and at least one of the analyzed chemical components; thus, these surfaces were characterized as carrying biofilm. Overall, microbiological contamination in the food industry is highly variable by food sector and even within a facility at various sampling points and sampling times.

  12. Use of XPS to identify the oxidation state of Mn in solid surfaces of filtration media oxide samples from drinking water treatment plants.

    Science.gov (United States)

    Cerrato, José M; Hochella, Michael F; Knocke, William R; Dietrich, Andrea M; Cromer, Thomas F

    2010-08-01

    X-ray photoelectron spectroscopy (XPS) was used to identify Mn(II), Mn(III), and Mn(IV) in the surfaces of pure oxide standards and filtration media samples from drinking water treatment plants through the determination of the magnitude of the Mn 3s multiplet splitting and the position and shape of the Mn 3p photo-line. The Mn 3p region has been widely studied by applied physicists and surface scientists, but its application to identify the oxidation state of Mn in heterogeneous oxide samples has been limited. This study shows that the use of both the Mn 3s multiplet splitting and the position and shape of the Mn 3p photo-line provides a feasible means of determining the oxidation state of manganese in complex heterogeneous, environmentally important samples. Surface analysis of filtration media samples from several drinking water treatment plants was conducted. While Mn(IV) was predominant in most samples, a mixture of Mn(III) and Mn(IV) was also identified in some of the filtration media samples studied. The predominance of Mn(IV) in the media samples was felt to be related to the maintenance of free chlorine (HOCl) at substantial concentrations (2-5 mg*L(-1) as Cl2) across these filters. XPS could be a useful tool to further understand the specific mechanisms affecting soluble Mn removal using MnOx-coated filtration media.

  13. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    Energy Technology Data Exchange (ETDEWEB)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactive Transport; Stockmann, Madlen [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO{sub 4} by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  14. The Dynamics Surface Adsorption of Fe Oxide-Humic Substance Complexes

    OpenAIRE

    Fahmi, Arifin

    2011-01-01

    Iron (Fe) oxide is the most abundant metallic oxides in the soils, it is highly reactive so that it has a huge influence on the dynamics of chemical balance in the soil both in terms soil fertility and environmental decontamination from toxic metal. Naturally, the surface of Fe oxide is coated with organic substances in the form of complexes compound, this condition may influence on its reactivity and retention capacity to ions in the soil solution. The presence of humic substances may increa...

  15. Surface-sampling and analysis of TATP by swabbing and gas chromatography/mass spectrometry.

    Science.gov (United States)

    Romolo, Francesco Saverio; Cassioli, Luigi; Grossi, Silvana; Cinelli, Giuseppe; Russo, Mario Vincenzo

    2013-01-10

    The method of sample recovery for trace detection and identification of explosives plays a critical role in several criminal investigations. After bombing, there can be difficulties in sending big objects to a laboratory for analysis. Traces can also be searched for on large surfaces, on hands of suspects or on surfaces where the explosive was placed during preparatory phases (e.g. places where an IED was assembled, vehicles used for transportation, etc.). In this work, triacetone triperoxide (TATP) was synthesized from commercial precursors following reported methods. Several portions of about 6mg of TATP were then spread on different surfaces (e.g. floors, tables, etc.) or used in handling tests. Three different swabbing systems were used: a commercial swab, pre-wetted with propan-2-ol (isopropanol) and water (7:3), dry paper swabs, and cotton swabs wetted with propan-2-ol. Paper and commercial swabs were also used to sample a metal plate, where a small charge of about 4g of TATP was detonated. Swabs were sealed in small glass jars with screw caps and Parafilm(®) M and sent to the laboratory for analysis. Swabs were extracted and analysed several weeks later by gas chromatography/mass spectrometry. All the three systems gave positive results, but wetted swabs collected higher amounts of TATP. The developed procedure showed its suitability for use in real cases, allowing TATP detection in several simulations, including a situation in which people wash their hands after handling the explosive. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  16. DNAzyme footprinting: detecting protein-aptamer complexation on surfaces by blocking DNAzyme cleavage activity.

    Science.gov (United States)

    Chen, Yulin; Corn, Robert M

    2013-02-13

    A novel method to quantitatively measure the binding of proteins to single-stranded DNA (ssDNA) aptamers that employs the inhibition of the DNAzyme hydrolysis of aptamer monolayers is described. A 28-base DNAzyme was designed to specifically bind to and cleave a 29-base ssDNA sequence that can fold into a G-quartet aptamer and bind the protein thrombin. The binding strength of the DNAzyme to the aptamer sequence was designed to be less than the binding strength of the thrombin to the aptamer (ΔG° = -43.1 and -51.8 kJ/mol, respectively). Formation of the thrombin-aptamer complex was found to block DNAzyme cleavage activity both in solution and in an ssDNA aptamer monolayer. We denote this method for detecting protein-aptamer complexation as "DNAzyme footprinting" in analogy to the process of DNase footprinting for the detection of protein-DNA interactions. By attaching a 40-base reporter sequence to the ssDNA aptamer monolayer, the detection of any protein-aptamer complexes remaining on the surface after DNAzyme activity can be greatly enhanced (down to one thrombin-aptamer complex per 10,000 ssDNA molecules corresponding to 100 fM thrombin in solution) by a subsequent surface RNA transcription amplification reaction followed by RNA detection with nanoparticle-enhanced SPR imaging. In addition to RNA transcription, DNAzyme footprinting can be coupled to a wide variety of other nucleic acid surface amplification schemes and thus is a powerful new route for the enzymatically amplified detection of proteins via protein-aptamer complex formation.

  17. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    Science.gov (United States)

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

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

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sang-Won; Leckie, J.O. [Stanford Univ., CA (United States); Siegel, M.D. [Sandia National Labs., Albuquerque, NM (United States)

    1995-09-01

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

  19. Complex Formations between Surfactants and Polyelectrolytes of the Same Charge on a Water Surface.

    Science.gov (United States)

    Mafi, Amirhossein; Hu, Dan; Chou, Keng C

    2017-08-15

    The mechanism of complex formation between surfactants and polyelectrolytes with the same charge on the water surface was investigated using molecular dynamics simulations and phase-sensitive sum-frequency generation vibrational spectroscopy. Although complex formation between highly charged surfactants and polyelectrolytes of the same charge is generally expected to be prohibited by the electrostatic repulsive force, our study shows that it is possible to form thermodynamically stable complexes when excess ions are present in the solution. We found that anionic partially hydrolyzed polyacrylamide (HPAM) could interact with anionic sodium dodecyl sulfate (SDS) on a water surface in the presence of salts. With excess Na+ ions in the solution, the charge screening effect allows HPAM to weakly interact with SDS via hydrogen bonds. In the presence of divalent Ca2+ ions, the surfactant and the polymer are strongly coupled by forming Ca2+ ion bridges and hydrogen bonds. Our calculation shows that the presence of Ca2+ ions creates a steep binding energy of ∼30 kJ/mol near the water surface. These results were qualitatively verified using phase-sensitive sum-frequency generation vibrational spectroscopy.

  20. Normal contour error measurement on-machine and compensation method for polishing complex surface by MRF

    Science.gov (United States)

    Chen, Hua; Chen, Jihong; Wang, Baorui; Zheng, Yongcheng

    2016-10-01

    The Magnetorheological finishing (MRF) process, based on the dwell time method with the constant normal spacing for flexible polishing, would bring out the normal contour error in the fine polishing complex surface such as aspheric surface. The normal contour error would change the ribbon's shape and removal characteristics of consistency for MRF. Based on continuously scanning the normal spacing between the workpiece and the finder by the laser range finder, the novel method was put forward to measure the normal contour errors while polishing complex surface on the machining track. The normal contour errors was measured dynamically, by which the workpiece's clamping precision, multi-axis machining NC program and the dynamic performance of the MRF machine were achieved for the verification and security check of the MRF process. The unit for measuring the normal contour errors of complex surface on-machine was designed. Based on the measurement unit's results as feedback to adjust the parameters of the feed forward control and the multi-axis machining, the optimized servo control method was presented to compensate the normal contour errors. The experiment for polishing 180mm × 180mm aspherical workpiece of fused silica by MRF was set up to validate the method. The results show that the normal contour error was controlled in less than 10um. And the PV value of the polished surface accuracy was improved from 0.95λ to 0.09λ under the conditions of the same process parameters. The technology in the paper has been being applied in the PKC600-Q1 MRF machine developed by the China Academe of Engineering Physics for engineering application since 2014. It is being used in the national huge optical engineering for processing the ultra-precision optical parts.

  1. Surface coverage effects on the desorption kinetics of selenite from a hydroxyaluminum-montmorillonite complex.

    Science.gov (United States)

    Saha, U K; Huang, P M

    2010-10-01

    Information on the desorption of metals and metalloids from soils and clays are essential for a better understanding of their mobility, transport, and fate in natural environments. We investigated nitrate-, phosphate-, and citrate-induced desorption kinetics of preadsorbed selenite (presented as Se henceforth) from a hydroxyaluminum-montmorillonite (HyA-Mt) complex at three different surface coverages of 8%, 25%, and 69% of its Langmuir predicted adsorption maximum (262.61 mmole kg(-1)). Generally the mole fraction of preadsorbed Se released after the attainment of desorption equilibrium was significantly higher with increasing surface coverage. Desorption kinetics of Se from the clay was best described by the Elovich model. The Elovich model parameter beta representing the rate of Se desorption increased as the surface coverage increased. Both kinetic data and mole fraction of Se released at desorption equilibrium supported the contention that adsorption bond strength progressively decreases with increasing surface coverage. Both citrate and phosphate remobilized Se at significantly faster rates than nitrate at any surface coverage level. Citrate showed a significantly faster rate of Se release than phosphate only at 8% surface coverage but not at 25% and 69% surface coverages, suggesting that differential ability of these two ligands to influence the kinetics of Se release was also surface coverage dependent. The findings of the present study would help better understand the consequences of different surface coverages on soil colloids by preadsorbed Se as well as the impacts of phosphate fertilization and rhizospheric processes in influencing Se mobility in soil and related environments. Copyright 2010 Elsevier Inc. All rights reserved.

  2. Thermodynamic and kinetic properties of interpolymer complexes assessed by isothermal titration calorimetry and surface plasmon resonance.

    Science.gov (United States)

    Bizley, Samuel C; Williams, Adrian C; Khutoryanskiy, Vitaliy V

    2014-11-07

    Interpolymer complexes (IPCs) formed between complimentary polymers in solution have shown a wide range of applications from drug delivery to biosensors. This work describes the combined use of isothermal titration calorimetry and surface plasmon resonance to investigate the thermodynamic and kinetic processes during hydrogen-bonded interpolymer complexation. Varied polymers that are commonly used in layer-by-layer coatings and pharmaceutical preparations were selected to span a range of chemical functionalities including some known IPCs previously characterized by other techniques, and other polymer combinations with unknown outcomes. This work is the first to comprehensively detail the thermodynamic and kinetic data of hydrogen bonded IPCs, aiding understanding and detailed characterization of the complexes. The applicability of the two techniques in determining thermodynamic, gravimetric and kinetic properties of IPCs is considered.

  3. New strategy for chemically attachment of Schiff base complexes on Multiwalled Carbon Nanotubes surfaces

    Directory of Open Access Journals (Sweden)

    Leila Moradi

    2014-06-01

    Full Text Available Chemically attachment of Schiff base complexes on multiwalled carbon nanotubes (MWCNTs surfaces through a convenient and simple method was studied. In the first step of this method, we present a new method for preparation of aminated MWCNTs in order to attachment of (new chlorinated salen Schiff bases. Amination of multiwalled carbon nanotubes performed under microwave (MW irradiation through a one pot two step reaction. The chemically attachment of salen Schiff bases on functionalized MWCNTs (salen@MWCNTs performed under a facile simple nucleophilic substitution reaction and complexation of attached salen Schiff bases (salen complex@MWCNTs in last step, have been occurred with reaction of transition metal salts and salen@MWCNTs. The obtained products were characterized in detail, using FTIR, XRD, UV-Vis absorption, SEM and EDX methods.

  4. Data Validation Package October 2016 Groundwater and Surface Water Sampling at the Monticello, Utah, Disposal and Processing Sites January 2017

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Jason [USDOE Office of Legacy Management (LM), Washington, DC (United States); Smith, Fred [Navarro Research and Engineering, Inc., Grand Junction, CO (United States)

    2017-02-01

    Sampling Period: October 10–12, 2016. This semiannual event includes sampling groundwater and surface water at the Monticello Disposal and Processing Sites. Sampling and analyses were conducted as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated) and Program Directive MNT-2016-01. Samples were collected from 54 of 64 planned locations (16 of 17 former mill site wells, 15 of 18 downgradient wells, 7 of 9 downgradient permeable reactive barrier wells, 3 of 3 bedrock wells, 4 of 7 seeps and wetlands, and 9 of 10 surface water locations).

  5. Quantum chemical study on surface complex structures of phosphate on gibbsite

    Science.gov (United States)

    Luengo, Carina V.; Castellani, Norberto J.; Ferullo, Ricardo M.

    2015-08-01

    Quantum mechanics calculations based on the density functional theory (DFT) were used to identify phosphate surface complexes on gibbsite at low and high pH. The different phosphate species were represented using the Al6(OH)18(H2O)6 cluster model considering four different geometries: monodentate mononuclear (Pmm), monodentate binuclear (Pmb), bidentate mononuclear (Pbm) and bidentate binuclear (Pbb). The corresponding adsorption reactions were modelled via ligand exchange between phosphate species and surface functional groups (hydroxyls and protonated hydroxyls at high and low pH, respectively). The theoretical results indicate that phosphate surface complexes are thermodynamically more favored at acid pH, in agreement with experimental evidences. The first step in these reactions, i.e., the generation of required aluminum vacant sites, was predicted to be particularly favorable when singly coordinated aquo groups are released. Stretching and bending vibrational frequencies associated with the different surface structures were calculated at both pH conditions. The corresponding values at low pH were found to be shifted to higher frequencies with respect to those ones at high pH. ATR-FTIR studies were also carried out. The resulting spectra are dominated by a strong band within the 800-840 cm-1 interval due to P-OH stretching modes. The corresponding peak appearing around 820 cm-1 at high pH is shifted to lower frequencies with respect to the position at low pH, a tendency well predicted by DFT calculations.

  6. Evaluation of surface sampling techniques for collection of Bacillus spores on common drinking water pipe materials.

    Science.gov (United States)

    Packard, Benjamin H; Kupferle, Margaret J

    2010-01-01

    Drinking water utilities may face biological contamination of the distribution system from a natural incident or deliberate contamination. Determining the extent of contamination or the efficacy of decontamination is a challenge, because it may require sampling of the wetted surfaces of distribution infrastructure. This study evaluated two sampling techniques that utilities might use to sample exhumed pipe sections. Polyvinyl chloride (PVC), cement-lined ductile iron, and ductile iron pipe coupons (3 cm x 14 cm) cut from new water main piping were conditioned for three months in dechlorinated Cincinnati, Ohio tap water. Coupons were spiked with Bacillus atrophaeus subsp. globigii, a surrogate for Bacillus anthracis. Brushing and scraping were used to recover the inoculated spores from the coupons. Mean recoveries for all materials ranged from 37 +/- 30% to 43 +/- 20% for brushing vs. 24 +/- 10% to 51 +/- 29% for scraping. On cement-lined pipe, brushing yielded a significantly different recovery than scraping. No differences were seen between brushing and scraping the PVC and iron pipe coupons. Mean brushing and scraping recoveries from PVC coupons were more variable than mean recoveries from cement-lined and iron coupons. Spore retention differed between pipe materials and the presence of established biofilms also had an impact. Conditioned PVC coupons (with established biofilms) had significantly lower spore retention (31 +/- 11%) than conditioned cement-lined coupons (61 +/- 14%) and conditioned iron coupons (71 +/- 8%).

  7. Analysis of microcystins in cyanobacteria blooms and surface water samples from Meiliang Bay, Taihu Lake, China.

    Science.gov (United States)

    Shen, P P; Shi, Q; Hua, Z C; Kong, F X; Wang, Z G; Zhuang, S X; Chen, D C

    2003-08-01

    Taihu Lake is the third largest freshwater lake in China. In recent years, the water pollution of cyanobacteria blooms has become a severe problem in this area. Microcystins (MCs) are an important group of toxic compounds mainly produced by some cyanobacteria species and have both acute and chronic hepatotoxic effects on animals and humans. This paper presents the first data on the identification and detection of MCs in both natural occurring cyanobacteria blooms and surface water samples (0-0.5 m), collected from Meiliang Bay, Taihu Lake, China. A conventional method for extraction and isolation of MCs from cyanobacteria blooms was applied. High-performance liquid chromatography (HPLC) analysis showed that the main toxic component in the cyanobacteria materials was MC-LR. The monoclonal antibody (mAb) against MC-LR produced by hybridoma technique was employed for direct competitive ELISA to detect the concentrations of MCs in bloom and water samples collected in 2001. The results not only revealed the presence of MCs but also temporal variations of MCs levels of three sampling stations in Meiliang Bay in 1 year. It is obvious that the MC contents were relatively higher during warm months and related with the status of eutrophication. Our study indicates the threat associated with MCs in water body of Taihu Lake. To prevent the MCs potential hazard on public health in this area, some necessary measures of monitoring and control of growth of cyanobacteria are urgently needed.

  8. An innovative approach to sampling complex industrial emissions for use in animal toxicity tests: application to iron casting operations.

    Science.gov (United States)

    Palmer, W G; Scholz, R C; Moorman, W J

    1983-03-01

    Sampling of complex mixtures of airborne contaminants for chronic animal toxicity tests often involves numerous sampling devices, requires extensive sampling time, and yields forms of collected materials unsuitable for administration to animals. A method is described which used a high volume, wet venturi scrubber for collection of respirable fractions of emissions from iron foundry casting operations. The construction and operation of the sampler are presented along with collection efficiency data and its application to the preparation of large quantities of samples to be administered to animals by intratracheal instillation.

  9. Analysis of Samples Collected from the Surface of Interim Storage Canisters at Calvert Cliffs in June 2017: Revision 01.

    Energy Technology Data Exchange (ETDEWEB)

    Bryan, Charles R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Schindelholz, Eric John [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-11-01

    In June 2017, dust and salt samples were collected from the surface of Spent Nuclear Fuel (SNF) dry storage canisters at the Calvert Cliffs Nuclear Power Plant. The samples were delivered to Sandia National laboratories for analysis. Two types of samples were collected: filter-backed Scotch-Brite TM pads were used to collect dry dust samples for characterization of salt and dust morphologies and distributions; and Saltsmart TM test strips were used to collect soluble salts for determining salt surface loadings per unit area. After collection, the samples were sealed into plastic sleeves for shipping. Condensation within the sleeves containing the Scotch-Brite TM samples remobilized the salts, rendering them ineffective for the intended purpose, and also led to mold growth, further compromising the samples; for these reasons, the samples were not analyzed. The SaltSmart TM samples were unaffected and were analyzed by ion chromatography for major anions and cations. The results of those analyses are presented here.

  10. Eigenvalue Tests and Distributions for Small Sample Order Determination for Complex Wishart Matrices

    Science.gov (United States)

    1994-08-13

    zonal polynomials", Journal of Multivariate Analysis 14 336-347 (1984). [160] Serge Lang , Complex Analysis, 2 nd Edition, Springer-Verlag (1985). [161...independent if for any polynomial function _ aifigji = 0 with complex coefficients aij, we must have a0j = 0 for all i, j. This definition was taken from Lang

  11. Mars Science Laboratory Sample Acquisition, Sample Processing and Handling Subsystem: A Description of the Sampling Functionality of the System after being on the Surface for Two Years.

    Science.gov (United States)

    Beegle, L. W.; Anderson, R. C.; Abbey, W. J.

    2014-12-01

    The Sample Acquisition/Sample Processing and Handling (SA/SPaH) subsystem for the Mars Science Library (MSL) is a rover-based sampling system. SA/SPaH consists of a powdering drill and a scooping, sieving, and portioning device mounted on a turret at the end of a robotic arm. Curiosity rover preformed several sample acquisitions and processing of solid samples during its first year of operation. Material were processed and delivered to the two analytical instruments, Chemistry and Mineralogy (CheMin) and Sample Analysis at Mars (SAM), both of which required specific particle size for the material delivered to them to perform their analysis to determine its mineralogy and geochemistry content. In this presentation, the functionality of the system will be explained along with the in-situ targets the system has acquire and the samples that were delivered.

  12. Preparation and surface photoelectric properties of Fe(II/III) complexes

    Science.gov (United States)

    Jin, Jing; Xu, Xiao-Ting; Li, Dan; Han, Xiao; Li, Lei; Chi, Yu-Xian; Niu, Shu-Yun; Zhang, Guang-Ning

    2013-05-01

    Four Fe(II/III) supramolecules, {[Fe(Hpdc)2(H2O)2]·2H2O} (1), [Fe(HImbc)2(H2O)2] (2), [Fe(phen)2(CN)2]·CH3CH2OH·2H2O (3), K[Fe(tp)2]·SO4 (4) (H2pdc = 2,5-Pyridinedicarboxylic acid, H2Imbc = 4,5-Imidazoledicarboxylic acid, phen = 1,10-phenanthroline, tp- = poly(pyrazolyl)borate), were synthesized by hydrothermal and room temperature stirring methods. They were characterized by single crystal X-ray diffraction, surface photovoltage spectroscopy (SPS), field-induced surface photovoltage spectroscopy (FISPS), electron paramagnetic resonance (EPR), UV-Vis absorption spectra (UV-Vis), infrared spectra (IR) and element analysis. The structural analyses indicate that complex (1) is a supramolecule with 2D structure connected by hydrogen bonds. Complex (2) is a supramolecule with hydrogen-bonded 3D structure. Complexes (3) and (4) are both 1D supramolecules connected by hydrogen bonds. The electronic state of central metal Fe(II) ions in complexes (1) and (2) is d6 with FeN2O4 coordination mode, lying in weaker distorted octahedral field. The electronic state of Fe(II) ion in complex (3) is d6 with Fe(CN)2N4 mode in the strong distorted octahedral field. The electronic state of Fe(III) ion in complex (4) is d5 with FeN6 mode, lying in the strong octahedral field. The micro-environment of Fe(II/III) ions in the four complexes is further investigated by EPR. The SPS of four complexes all exhibit photovoltage responses in the range of 300-700 nm. This indicates that they all possess certain photoelectric conversion capability. The effects of component, structure, type of ligands of the complexes, valence state and coordination micro-environment of the central metal ions on the SPS were discussed. Furthermore, the SPS and UV-Vis absorption spectra were interrelated.

  13. Efficacy of surface sampling methods for different types of beryllium compounds.

    Science.gov (United States)

    Dufresne, A; Mocanu, T; Viau, S; Perrault, G; Dion, C

    2011-01-01

    The objective of the research work was to evaluate the efficiency of three different sampling methods (Ghost Wipe™, micro-vacuum, and ChemTest®) in the recovery of Be dust by assessing: (1) four Be compounds (beryllium acetate, beryllium chloride, beryllium oxide and beryllium aluminium), (2) three different surfaces (polystyrene, glass and aluminium) and (3) inter-operator variation. The three sampling methods were also tested on site in a laboratory of a dental school for validation purposes. The Ghost Wipe™ method showed recovery ranging from 43.3% to 85.8% for all four Be compounds and for all three quantities of Be spiked on Petri dishes, while recovery with the micro-vacuum method ranged from 0.1% to 12.4%. On polystyrene dishes with 0.4 µg Be, the recovery ranged from 48.3% to 81.7%, with an average recovery of 59.4% for Operator 1 and 68.4% for Operator 2. The ChemTest® wipe method with beryllium acetate, beryllium chloride, and AlBeMet® showed analogous results that are in line with the manufacturer's manual, but collection of beryllium oxide was negative. In the dental laboratory, Ghost Wipe™ samplings showed better recovery than the micro-vacuum method. The ratios between the recovered quantities of Be in each location where the Ghost Wipe™ was tested differed substantially, ranging from 1.45 to 64. In the dental laboratory, a faint blue color indicating the presence of Be was observed on the ChemTest® wipes used in two locations out of six. In summary, the Ghost Wipe™ method was more efficient than micro-vacuuming in collecting the Be dust from smooth, non-porous surfaces such as Petri dishes by a factor of approximately 18. The results obtained on site in a dental laboratory also showed better recovery with Ghost Wipes™. However, the ratio of Be recovered by Ghost Wipes™ versus micro-vacuuming was much lower for surfaces where a large amount of dust was present. Wet wiping is preferred over micro-vacuuming for beryllium forms, but

  14. Blood-compatible biomaterials by surface coating with a novel antithrombin-heparin covalent complex.

    Science.gov (United States)

    Klement, P; Du, Y J; Berry, L; Andrew, M; Chan, A K C

    2002-01-01

    Covalent antithrombin-heparin complex (ATH) was covalently grafted to a polycarbonate urethane (Corethane) endoluminal graft (a kind gift of Corvita Corporation) after being activated using 0.3% m/m NaOCl in 0.15 M phosphate pH 6.0. ATH graft density (1.98 x 10(-7) mol/m2) was 6 times the maximum amount of unfractionated heparin (UFH) that could be bound to polycarbonate urethane surfaces. Surface-bound ATH could be stored in sterile 0.15 M NaCl at 4 degrees C for at least 2 months with good antithrombotic activity before being implanted into rabbits. Analysis of ATH-coated tubing showed that it contained significant direct thrombin inhibitory activity. In vivo testing in a rabbit model was compared to non-activated non-coated surfaces, activated-non-coated surfaces, hirudin-coated surfaces and antithrombin (AT)-coated surfaces. The weight of the clot generated in the ATH-coated graft tubing was significantly less than the weight of the clot generated within the hirudin-coated graft (p = 0.03 with a 1-tailed Student's t test). The anticoagulant nature of ATH grafts in vivo was shown to be due to bound ATH because boththe AT-coated surfaces and non-coated but activated surfaces showed similar thromboresistant efficacy to that of untreated material (ANOVA; p or = 1.5 x 10(-8) mol/m2). Thus, ATH appears to be a good candidate for coating cardiovascular devices, such as endoluminal grafts, with high levels of substitution and significant long-term blood-compatibility.

  15. Structure and Dynamics of Individual Diastereomeric Complexes on Platinum: Surface Studies Related to Heterogeneous Enantioselective Catalysis.

    Science.gov (United States)

    Dong, Yi; Goubert, Guillaume; Groves, Michael N; Lemay, Jean-Christian; Hammer, Bjørk; McBreen, Peter H

    2017-05-16

    The modification of heterogeneous catalysts through the chemisorption of chiral molecules is a method to create catalytic sites for enantioselective surface reactions. The chiral molecule is called a chiral modifier by analogy to the terms chiral auxiliary or chiral ligand used in homogeneous asymmetric catalysis. While there has been progress in understanding how chirality transfer occurs, the intrinsic difficulties in determining enantioselective reaction mechanisms are compounded by the multisite nature of heterogeneous catalysts and by the challenges facing stereospecific surface analysis. However, molecular descriptions have now emerged that are sufficiently detailed to herald rapid advances in the area. The driving force for the development of heterogeneous enantioselective catalysts stems, at the minimum, from the practical advantages they might offer over their homogeneous counterparts in terms of process scalability and catalyst reusability. The broader rewards from their study lie in the insights gained on factors controlling selectivity in heterogeneous catalysis. Reactions on surfaces to produce a desired enantiomer in high excess are particularly challenging since at room temperature, barrier differences as low as ∼2 kcal/mol between pathways to R and S products are sufficient to yield an enantiomeric ratio (er) of 90:10. Such small energy differences are comparable to weak interadsorbate interaction energies and are much smaller than chemisorption or even most physisorption energies. In this Account, we describe combined experimental and theoretical surface studies of individual diastereomeric complexes formed between chiral modifiers and prochiral reactants on the Pt(111) surface. Our work is inspired by the catalysis literature on the enantioselective hydrogenation of activated ketones on cinchona-modified Pt catalysts. Using scanning tunneling microscopy (STM) measurements and density functional theory (DFT) calculations, we probe the structures

  16. Geochemical signature of land-based activities in Caribbean coral surface samples

    Science.gov (United States)

    Prouty, N. G.; Hughen, K. A.; Carilli, J.

    2008-12-01

    Anthropogenic threats, such as increased sedimentation, agrochemical run-off, coastal development, tourism, and overfishing, are of great concern to the Mesoamerican Caribbean Reef System (MACR). Trace metals in corals can be used to quantify and monitor the impact of these land-based activities. Surface coral samples from the MACR were investigated for trace metal signatures resulting from relative differences in water quality. Samples were analyzed at three spatial scales (colony, reef, and regional) as part of a hierarchical multi-scale survey. A primary goal of the paper is to elucidate the extrapolation of information between fine-scale variation at the colony or reef scale and broad-scale patterns at the regional scale. Of the 18 metals measured, five yielded statistical differences at the colony and/or reef scale, suggesting fine-scale spatial heterogeneity not conducive to regional interpretation. Five metals yielded a statistical difference at the regional scale with an absence of a statistical difference at either the colony or reef scale. These metals are barium (Ba), manganese (Mn), chromium (Cr), copper (Cu), and antimony (Sb). The most robust geochemical indicators of land-based activities are coral Ba and Mn concentrations, which are elevated in samples from the southern region of the Gulf of Honduras relative to those from the Turneffe Islands. These findings are consistent with the occurrence of the most significant watersheds in the MACR from southern Belize to Honduras, which contribute sediment-laden freshwater to the coastal zone primarily as a result of human alteration to the landscape (e.g., deforestation and agricultural practices). Elevated levels of Cu and Sb were found in samples from Honduras and may be linked to industrial shipping activities where copper-antimony additives are commonly used in antifouling paints. Results from this study strongly demonstrate the impact of terrestrial runoff and anthropogenic activities on coastal water

  17. Double modulation pyrometry: A radiometric method to measure surface temperatures of directly irradiated samples

    Science.gov (United States)

    Potamias, Dimitrios; Alxneit, Ivo; Wokaun, Alexander

    2017-09-01

    The design, implementation, calibration, and assessment of double modulation pyrometry to measure surface temperatures of radiatively heated samples in our 1 kW imaging furnace is presented. The method requires that the intensity of the external radiation can be modulated. This was achieved by a rotating blade mounted parallel to the optical axis of the imaging furnace. Double modulation pyrometry independently measures the external radiation reflected by the sample as well as the sum of thermal and reflected radiation and extracts the thermal emission as the difference of these signals. Thus a two-step calibration is required: First, the relative gains of the measured signals are equalized and then a temperature calibration is performed. For the latter, we transfer the calibration from a calibrated solar blind pyrometer that operates at a different wavelength. We demonstrate that the worst case systematic error associated with this procedure is about 300 K but becomes negligible if a reasonable estimate of the sample's emissivity is used. An analysis of the influence of the uncertainties in the calibration coefficients reveals that one (out of the five) coefficient contributes almost 50% to the final temperature error. On a low emission sample like platinum, the lower detection limit is around 1700 K and the accuracy typically about 20 K. Note that these moderate specifications are specific for the use of double modulation pyrometry at the imaging furnace. It is mainly caused by the difficulty to achieve and maintain good overlap of the hot zone with a diameter of about 3 mm Full Width at Half Height and the measurement spot both of which are of similar size.

  18. Geochemical signature of land-based activities in Caribbean coral surface samples

    Science.gov (United States)

    Prouty, N.G.; Hughen, K.A.; Carilli, J.

    2008-01-01

    Anthropogenic threats, such as increased sedimentation, agrochemical run-off, coastal development, tourism, and overfishing, are of great concern to the Mesoamerican Caribbean Reef System (MACR). Trace metals in corals can be used to quantify and monitor the impact of these land-based activities. Surface coral samples from the MACR were investigated for trace metal signatures resulting from relative differences in water quality. Samples were analyzed at three spatial scales (colony, reef, and regional) as part of a hierarchical multi-scale survey. A primary goal of the paper is to elucidate the extrapolation of information between fine-scale variation at the colony or reef scale and broad-scale patterns at the regional scale. Of the 18 metals measured, five yielded statistical differences at the colony and/or reef scale, suggesting fine-scale spatial heterogeneity not conducive to regional interpretation. Five metals yielded a statistical difference at the regional scale with an absence of a statistical difference at either the colony or reef scale. These metals are barium (Ba), manganese (Mn), chromium (Cr), copper (Cu), and antimony (Sb). The most robust geochemical indicators of land-based activities are coral Ba and Mn concentrations, which are elevated in samples from the southern region of the Gulf of Honduras relative to those from the Turneffe Islands. These findings are consistent with the occurrence of the most significant watersheds in the MACR from southern Belize to Honduras, which contribute sediment-laden freshwater to the coastal zone primarily as a result of human alteration to the landscape (e.g., deforestation and agricultural practices). Elevated levels of Cu and Sb were found in samples from Honduras and may be linked to industrial shipping activities where copper-antimony additives are commonly used in antifouling paints. Results from this study strongly demonstrate the impact of terrestrial runoff and anthropogenic activities on coastal water

  19. A dynamic duo: pairing click chemistry and postpolymerization modification to design complex surfaces.

    Science.gov (United States)

    Arnold, Rachelle M; Patton, Derek L; Popik, Vladimir V; Locklin, Jason

    2014-10-21

    Advances in key 21st century technologies such as biosensors, biomedical implants, and organic light-emitting diodes rely heavily on our ability to imagine, design, and understand spatially complex interfaces. Polymer-based thin films provide many advantages in this regard, but the direct synthesis of polymers with incompatible functional groups is extremely difficult. Using postpolymerization modification in conjunction with click chemistry can circumvent this limitation and result in multicomponent surfaces that are otherwise unattainable. The two methods used to form polymer thin films include physisorption and chemisorption. Physisorbed polymers suffer from instability because of the weak intermolecular forces between the film and the substrate, which can lead to dewetting, delamination, desorption, or displacement. Covalent immobilization of polymers to surfaces through either a "grafting to" or "grafting from" approach provides thin films that are more robust and less prone to degradation. The grafting to technique consists of adsorbing a polymer containing at least one reactive group along the backbone to form a covalent bond with a complementary surface functionality. Grafting from involves polymerization directly from the surface, in which the polymer chains deviate from their native conformation in solution and stretch away from the surface because of the high density of chains. Postpolymerization modification (PPM) is a strategy used by our groups over the past several years to immobilize two or more different chemical functionalities onto substrates that contain covalently grafted polymer films. PPM exploits monomers with reactive pendant groups that are stable under the polymerization conditions but are readily modified via covalent attachment of the desired functionality. "Click-like" reactions are the most common type of reactions used for PPM because they are orthogonal, high-yielding, and rapid. Some of these reactions include thiol-based additions

  20. Seismic tomography in areas associated with complex near-surface structures

    Science.gov (United States)

    Al-Rufaii, Khalid

    The energy demand of the world is increasing every day, forcing the oil industry to explore for oil hydrocarbon traps in locations where the problem complexity requires special imaging techniques. Dealing with complex near-surface structures is the most challenging problem for land seismic exploration. The seismic waves are often distorted and dispersed by extremely low and rapidly varying velocities, as well as poor or inconsistent coupling amongst shots and receivers. It is not uncommon when the near-surface problem degrades the surface reflection data to a useless level. To treat the problem, I employ a first-arrival seismic tomography to model the near-surface velocity structures. The removal of the induced near-surface distortions on seismic data is based on two principles: layer stripping and surface consistency. Though this approach has been taken by previous workers, our method has several unique features. First, the subsurface is parameterized by a grid of irregularly shaped blocks that mimic the topography and help to reduce the number of model variables. Second, a multi-scale inversion is employed that has been shown to give superior results than the conventional single-scale tomography. Third, the initial reference model is established based on the actual travel-time data, hence greatly reduces the concern for picking a wrong initial model. The accuracy of the first-arrival tomography is verified using various synthetic models simulating the complexity of real near-surface conditions. The method is applied to three field 2-D data sets in very different regions: a land data set from a mountainous thrust area in South America, a marine data set from the Gulf of Mexico, and a long-offset data set from the Tarim Basin in China. In addition, I attempt to implement reflection tomography as an alternative to conventional velocity analysis. Using reflection seismic tomography, we invert for velocity-depth models, which can be used for imaging or time processing

  1. Development of a portable membrane contactor sampler for noble gas analyses of surface and groundwater samples

    Science.gov (United States)

    Matsumoto, T.; Han, L. H.; Jaklitsh, M.; Aggarwal, P. K.

    2012-04-01

    Noble gas isotopes dissolved in groundwater provide valuable information about climatic conditions during air-water exchange, as well as the residence time of groundwater and its renewal rate. The isotope composition of noble gases can also serve as geochemical fingerprints to decipher the origin of groundwater and its flow system. Conventionally, groundwater is sampled using a copper tube, which is subsequently degassed using a vacuum extraction system for isotope analysis by a mass spectrometer. Although this conventional and well-established way of sampling is widely recognised as being reliable and robust, a major drawback to this method is its size and weight. For example, our sampler consists of a copper tube of 10 mm diameter x 1000 mm length and a metal casing with pinch-off clamps with its total weight to be 2 kg each. A box of 24 samplers well exceeds 40 kg. Considering that sampling fields are not necessarily easily accessible by vehicle, taking hundreds of samples in the field is generally a tough task for everyone. There is a different type of sampler, which is comprised of a much smaller copper tube (6 mm in diameter and 100 mm long for our case) with clamps and a semi-permeable membrane filter. It is sunk into water and left there for dissolved gases to diffuse into the sampler until their concentrations in water become equilibrated with those in the tube. This diffusion sampler is small and easy to handle in the field; it has an advantage over conventional copper tubes, as the diffusion sampler collects gases so that there is no gas extraction process needed before isotope analysis. However, this method requires an equilibration time of 24 hours or more, which could result in lower time-efficiency for sampling work. In order to enable time-efficient and less-painstaking sampling of noble gases dissolved in surface and groundwater, we have developed a portable and self-powered sampling device specified to noble gas analysis by mass spectrometer

  2. Comparison of sampling methods to recover germinated Bacillus anthracis and Bacillus thuringiensis endospores from surface coupons.

    Science.gov (United States)

    Mott, T M; Shoe, J L; Hunter, M; Woodson, A M; Fritts, K A; Klimko, C P; Quirk, A V; Welkos, S L; Cote, C K

    2017-05-01

    In an attempt to devise decontamination methods that are both effective and minimally detrimental to the environment, we evaluated germination induction as an enhancement to strategies for Bacillus anthracis spore decontamination. To determine an optimal method for the recovery of germinating spores from different matrices, it was critical to ensure that the sampling procedures did not negatively impact the viability of the germinating spores possibly confounding the results and downstream analyses of field trial data. Therefore, the two main objectives of this study were the following: (i) development of an effective processing protocol capable of recovering the maximum number of viable germinating or germinated spores from different surface materials; and (ii) using a model system of spore contamination, employ this protocol to evaluate the potential applicability of germination induction to wide-area decontamination of B. anthracis spores. We examined parameters affecting the sampling efficiencies of B. anthracis and the surrogate species Bacillus thuringiensis on nonporous and porous materials. The most efficient extraction from all matrices was observed using PBS with 0·01% Tween 80 extraction buffer. The addition of a sonication and/or extended vortex treatment did not yield significant increases in spore or germinated spore recovery. Our data demonstrate that previous germination-induction experiments performed in suspension can be reproduced when Bacillus spores are deposited onto reference surfaces materials. Our proof of concept experiment illustrated that a germination pretreatment step significantly improves conventional secondary decontamination strategies and remediation plans. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.

  3. Surface complexation modeling of U(VI) adsorption by aquifer sediments from a former mill tailings site at Rifle, Colorado

    Energy Technology Data Exchange (ETDEWEB)

    Hyun, S. P.; Fox, Patricia M.; Davis, James A.; Campbell, Kate M.; Hayes, Kim F.; Long, Philip E.

    2009-12-15

    U(VI) adsorption by two aquifer sediment samples was studied under oxic conditions as a function of pH, U(VI), Ca, and dissolved carbonate concentration. Background-A (BKG-A) sediment was collected upstream of a former uranium mill-tailings site at Rifle, Colorado, and Little Rusty Composite (LRC) was collected on site but with low U contamination. Batch adsorption experiments were performed using artificial groundwater solutions prepared to simulate the field groundwater composition in equilibrium with specific partial pressures of carbon dioxide. To encompass the geochemical conditions of the alluvial aquifer at the site, the experimental conditions ranged from 6.8×10-8 to 10-5 M in [U(VI)]tot, 7.2 to 8.0 in pH, 3.0×10-3 to 6.0×10-3 M in [Ca2+], and 0.05 to 2.6% in partial pressure of carbon dioxide. The sediment was extracted with a dilute bicarbonate/carbonate solution to determine the background labile U(VI) already present in the sediment. A semi-empirical surface complexation model was developed to describe U(VI) adsorption using FITEQL4. The non-electrostatic, generalized composite surface complexation model successfully simulated U(VI) adsorption over the range of groundwater conditions at the Old Rifle site, using a two-site, two-reaction fitting scheme. The sensitivity of model parameters to background U(VI) concentration on the two samples was evaluated. U(VI) adsorption experiments were also performed using a sand fraction of BKG-A separated through repeated sonication and wet-sieving. Surface area normalized Kd for the bulk and sand fraction indicated similar reactivity for both. The surface complexation model developed in this work is expected to contribute to the prediction of fate and transport of U(VI) in the alluvial aquifer at the Old Rifle site, and to assist in the simulation of biostimulation field experiments performed at the site.

  4. Data Validation Package - April and July 2015 Groundwater and Surface Water Sampling at the Gunnison, Colorado, Processing Site

    Energy Technology Data Exchange (ETDEWEB)

    Linard, Joshua [Dept. of Energy (DOE), Washington, DC (United States). Office of Legacy Management; Campbell, Sam [Navarro Research and Engineering, Inc., Oak Ridge, TN (United States)

    2016-02-01

    This event included annual sampling of groundwater and surface water locations at the Gunnison, Colorado, Processing Site. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites. Samples were collected from 28 monitoring wells, three domestic wells, and six surface locations in April at the processing site as specified in the 2010 Ground Water Compliance Action Plan for the Gunnison, Colorado, Processing Site. Domestic wells 0476 and 0477 were sampled in July because the homes were unoccupied in April, and the wells were not in use. Duplicate samples were collected from locations 0113, 0248, and 0477. One equipment blank was collected during this sampling event. Water levels were measured at all monitoring wells that were sampled. No issues were identified during the data validation process that requires additional action or follow-up.

  5. Three-gradient regular solution model for simple liquids wetting complex surface topologies.

    Science.gov (United States)

    Akerboom, Sabine; Kamperman, Marleen; Leermakers, Frans A M

    2016-01-01

    We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in a hexagonal pattern. In line with experimental data, we find that the surface may switch from hydrophilic (contact angle on a smooth surface θ Y 90°). Both the Wenzel wetting state, that is cavities under the liquid are filled, as well as the Cassie-Baxter wetting state, that is air entrapment in the cavities under the liquid, were observed using our approach, without a discontinuity in the water front shape or in the water advancing contact angle θ . Therefore, air entrapment cannot be the main reason why the contact angle θ for an advancing water front varies. Rather, the contact line is pinned and curved due to the surface structures, inducing curvature perpendicular to the plane in which the contact angle θ is observed, and the contact line does not move in a continuous way, but via depinning transitions. The pinning is not limited to kinks in the surface with angles θ kink smaller than the angle θ Y . Even for θ kink > θ Y , contact line pinning is found. Therefore, the full 3D-structure of the inverse opal, rather than a simple parameter such as the wetting state or θ kink , determines the final observed contact angle.

  6. Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system

    Science.gov (United States)

    Lenhart, J.J.; Bargar, J.R.; Davis, J.A.

    2001-01-01

    Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

  7. Donor-Acceptor Properties of a Single-Molecule Altered by On-Surface Complex Formation.

    Science.gov (United States)

    Meier, Tobias; Pawlak, Rémy; Kawai, Shigeki; Geng, Yan; Liu, Xunshan; Decurtins, Silvio; Hapala, Prokop; Baratoff, Alexis; Liu, Shi-Xia; Jelínek, Pavel; Meyer, Ernst; Glatzel, Thilo

    2017-08-22

    Electron donor-acceptor molecules are of outstanding interest in molecular electronics and organic solar cells for their intramolecular charge transfer controlled via electrical or optical excitation. The preservation of their electronic character in the ground state upon adsorption on a surface is cardinal for their implementation in such single-molecule devices. Here, we investigate by atomic force microscopy and scanning tunneling microscopy a prototypical system consisting of a π-conjugated tetrathiafulvalene-fused dipyridophenazine molecule adsorbed on thin NaCl films on Cu(111). Depending on the adsorption site, the molecule is found either in a nearly undisturbed free state or in a bound state. In the latter case, the molecule adopts a specific adsorption site, leading to the formation of a chelate complex with a single Na(+) alkali cation pulled out from the insulating film. Although expected to be electronically decoupled, the charge distribution of the complex is drastically modified, leading to the loss of the intrinsic donor-acceptor character. The chelate complex formation is reversible with respect to lateral manipulations, enabling tunable donor-acceptor molecular switches activated by on-surface coordination.

  8. Complex permittivity measurements of lunar samples at microwave and millimeter wavelengths

    Science.gov (United States)

    Bassett, H. L.; Shackelford, R. G.

    1972-01-01

    The relative dielectric constant and loss tangent of lunar sample 14163,164 (fine dust) were determined as a function of density at 9.375, 24, 35, and 60 GHz. In addition, such measurements have also been performed on lunar sample 14310,74 (solid rock) at 9.375 GHz. The loss tangent was found to be frequency independent at these test frequencies and had a value of 0.015 for the lunar dust sample.

  9. Y-12 Groundwater Protection Program Groundwater And Surface Water Sampling And Analysis Plan For Calendar Year 2011

    Energy Technology Data Exchange (ETDEWEB)

    Elvado Environmental LLC

    2010-12-01

    This plan provides a description of the groundwater and surface water quality monitoring activities planned for calendar year (CY) 2011 at the U.S. Department of Energy (DOE) Y-12 National Security Complex (Y-12) that will be managed by the Y-12 Groundwater Protection Program (GWPP). Groundwater and surface water monitoring performed by the GWPP during CY 2011 will be in accordance with requirements of DOE Order 540.1A and the following goals: (1) to protect the worker, the public, and the environment; (2) to maintain surveillance of existing and potential groundwater contamination sources; (3) to provide for the early detection of groundwater contamination and determine the quality of groundwater and surface water where contaminants are most likely to migrate beyond the Oak Ridge Reservation property line; (4) to identify and characterize long-term trends in groundwater quality at Y-12; and (5) to provide data to support decisions concerning the management and protection of groundwater resources. Groundwater and surface water monitoring during CY 2011 will be performed primarily in three hydrogeologic regimes at Y-12: the Bear Creek Hydrogeologic Regime (Bear Creek Regime), the Upper East Fork Poplar Creek Hydrogeologic Regime (East Fork Regime), and the Chestnut Ridge Hydrogeologic Regime (Chestnut Ridge Regime). The Bear Creek and East Fork regimes are located in Bear Creek Valley and the Chestnut Ridge Regime is located south of Y-12 (Figure A.1). Additional surface water monitoring will be performed north of Pine Ridge along the boundary of the Oak Ridge Reservation. Modifications to the CY 2011 monitoring program may be necessary during implementation. Changes in programmatic requirements may alter the analytes specified for selected monitoring wells or may add or remove wells from the planned monitoring network. All modifications to the monitoring program will be approved by the Y-12 GWPP manager and documented as addenda to this sampling and analysis plan

  10. Y-12 Groundwater Protection Program Groundwater And Surface Water Sampling And Analysis Plan For Calendar Year 2010

    Energy Technology Data Exchange (ETDEWEB)

    Elvado Environmental LLC

    2009-09-01

    This plan provides a description of the groundwater and surface water quality monitoring activities planned for calendar year (CY) 2010 at the U.S. Department of Energy (DOE) Y-12 National Security Complex (Y-12) that will be managed by the Y-12 Groundwater Protection Program (GWPP). Groundwater and surface water monitoring performed by the GWPP during CY 2010 will be in accordance with requirements of DOE Order 540.1A and the following goals: (1) to protect the worker, the public, and the environment; (2) to maintain surveillance of existing and potential groundwater contamination sources; (3) to provide for the early detection of groundwater contamination and determine the quality of groundwater and surface water where contaminants are most likely to migrate beyond the Oak Ridge Reservation property line; (4) to identify and characterize long-term trends in groundwater quality at Y-12; and (5) to provide data to support decisions concerning the management and protection of groundwater resources. Groundwater and surface water monitoring during CY 2010 will be performed primarily in three hydrogeologic regimes at Y-12: the Bear Creek Hydrogeologic Regime (Bear Creek Regime), the Upper East Fork Poplar Creek Hydrogeologic Regime (East Fork Regime), and the Chestnut Ridge Hydrogeologic Regime (Chestnut Ridge Regime). The Bear Creek and East Fork regimes are located in Bear Creek Valley, and the Chestnut Ridge Regime is located south of Y-12 (Figure A.1). Additional surface water monitoring will be performed north of Pine Ridge, along the boundary of the Oak Ridge Reservation. Modifications to the CY 2010 monitoring program may be necessary during implementation. Changes in programmatic requirements may alter the analytes specified for selected monitoring wells or may add or remove wells from the planned monitoring network. All modifications to the monitoring program will be approved by the Y-12 GWPP manager and documented as addenda to this sampling and analysis plan

  11. Y-12 Groundwater Protection Program Groundwater And Surface Water Sampling And Analysis Plan For Calendar Year 2012

    Energy Technology Data Exchange (ETDEWEB)

    Elvado Environmental, LLC

    2011-09-01

    This plan provides a description of the groundwater and surface water quality monitoring activities planned for calendar year (CY) 2012 at the U.S. Department of Energy (DOE) Y-12 National Security Complex (Y-12) that will be managed by the Y-12 Groundwater Protection Program (GWPP). Groundwater and surface water monitoring performed by the GWPP during CY 2012 is in accordance with the following goals: (1) to protect the worker, the public, and the environment; (2) to maintain surveillance of existing and potential groundwater contamination sources; (3) to provide for the early detection of groundwater contamination and determine the quality of groundwater and surface water where contaminants are most likely to migrate beyond the Oak Ridge Reservation property line; (4) to identify and characterize long-term trends in groundwater quality at Y-12; and (5) to provide data to support decisions concerning the management and protection of groundwater resources. Groundwater and surface water monitoring will be performed in three hydrogeologic regimes at Y-12: the Bear Creek Hydrogeologic Regime (Bear Creek Regime), the Upper East Fork Poplar Creek Hydrogeologic Regime (East Fork Regime), and the Chestnut Ridge Hydrogeologic Regime (Chestnut Ridge Regime). The Bear Creek and East Fork regimes are located in Bear Creek Valley and the Chestnut Ridge Regime is located south of Y-12 (Figure A.1). Additional surface water monitoring will be performed north of Pine Ridge along the boundary of the Oak Ridge Reservation. Modifications to the CY 2012 monitoring program may be necessary during implementation. Changes in programmatic requirements may alter the analytes specified for selected monitoring wells or may add or remove wells from the planned monitoring network. Each modification to the monitoring program will be approved by the Y-12 GWPP manager and documented as an addendum to this sampling and analysis plan. The following sections of this report provide details regarding

  12. Three-dimensional pose estimation model for object with complex surface

    Directory of Open Access Journals (Sweden)

    Ronghua Li

    2015-02-01

    Full Text Available The proposed three-dimensional pose estimation model for object with complex surface, which primarily absorbs the essence of scale-invariant feature transform and iterative closest point algorithm, includes two steps, off-line and online. At first, two kinds of feature databases are established in the off-line operations. Then, the online process mainly has three steps. The first one is two-dimensional edge extraction from red–green–blue (RGB information based on scale-invariant feature transform algorithm. The second one is three-dimensional surface reconstruction from the previous two-dimensional edge and the depth information obtained from depth camera. The last one is three-dimensional pose estimation based on camera calibration and iterative closest point algorithm. The Kinect camera is selected as the information acquisition device which can produce red–green–blue information and depth information. In the experiment, the container twist-lock with complex surface is taken as the object. The result shows that the accuracy of the proposed model is very high.

  13. A New Instrument to Measure the Surface Resistance of Superconducting Samples at 400 MHz

    CERN Document Server

    Mahner, E; Chiaveri, Enrico; Häbel, E; Tessier, J M

    2003-01-01

    A 400-MHz niobium quadrupole resonator has been manufactured to study the rf properties of superconducting bulk and thin film samples at low temperatures. We describe the apparatus, i.e. the construction of the resonator, field calculations with MAFIA, and the experimental procedure. In first validation tests the surface resistance Rs of a reactor-grade bulk niobium sample as a function of temperature and applied rf field has been investigated by using a calorimetric "rf-dc-compensation" method. A critical temperature Tc = 9.15 ± 0.02 K, a thermal conductivity λ (4.2 K) = 6.9 ± 0.7 W/mK, a residual resistance Rres = 19.0 ± 0.3 nΩ and a superconducting energy gap of ∆/kBTc = 1.82 ± 0.01 have been measured. At 4.2 K we achieved a calorimetric detection limit for Rs of 0.16 nΩ at a peak field of 25 mT.

  14. Development and validation of a multi-locus DNA metabarcoding method to identify endangered species in complex samples

    NARCIS (Netherlands)

    Arulandhu, Alfred J.; Staats, Martijn; Hagelaar, Rico; Voorhuijzen, Marleen M.; Prins, Theo W.; Scholtens, Ingrid; Costessi, Adalberto; Duijsings, Danny; Rechenmann, François; Gaspar, Frédéric B.; Barreto Crespo, Maria Teresa; Holst-Jensen, Arne; Birck, Matthew; Burns, Malcolm; Haynes, Edward; Hochegger, Rupert; Klingl, Alexander; Lundberg, Lisa; Natale, Chiara; Niekamp, Hauke; Perri, Elena; Barbante, Alessandra; Rosec, Jean Philippe; Seyfarth, Ralf; Sovova, Tereza; Moorleghem, Van Christoff; Ruth, van Saskia; Peelen, Tamara; Kok, Esther

    2017-01-01

    DNA metabarcoding provides great potential for species identification in complex samples such as food supplements and traditional medicines. Such a method would aid Convention on International Trade in Endangered Species of Wild Fauna and Flora (CITES) enforcement officers to combat wildlife crime

  15. Manual Surface Feature Classification and Error Analysis for NASA's OSIRIS-Rex Asteroid Sample Return Mission Using QGIS

    Science.gov (United States)

    Westermann, M. M.

    2017-06-01

    Error mitigation for manual detection and classification of hazardous surface features for NASA's OSIRIS-REx asteroid sample return mission can be accomplished through the use of open-source GIS and standard land-cover change analysis methods.

  16. Textural description of surface sediment samples collected in August 2015 from Dauphin Island and the surrounding areas

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — Scientists from the U.S. Geological Survey, St. Petersburg Coastal and Marine Science Center collected 303 surface sediment samples from Dauphin Island, Alabama, and...

  17. Surface wipe sampling for antineoplastic (chemotherapy) and other hazardous drug residue in healthcare settings: Methodology and recommendations.

    Science.gov (United States)

    Connor, Thomas H; Zock, Matthew D; Snow, Amy H

    2016-09-01

    Surface wipe sampling for various hazardous agents has been employed in many occupational settings over the years for various reasons such as evaluation of potential dermal exposure and health risk, source determination, quality or cleanliness, compliance, and others. Wipe sampling for surface residue of antineoplastic and other hazardous drugs in healthcare settings is currently the method of choice to determine surface contamination of the workplace with these drugs. The purpose of this article is to review published studies of wipe sampling for antineoplastic and other hazardous drugs, to summarize the methods in use by various organizations and researchers, and to provide some basic guidance for conducting surface wipe sampling for these drugs in healthcare settings.  Recommendations on wipe sampling methodology from several government agencies and organizations were reviewed. Published reports on wipe sampling for hazardous drugs in numerous studies were also examined. The critical elements of a wipe sampling program and related limitations were reviewed and summarized.  Recommendations and guidance are presented concerning the purposes of wipe sampling for antineoplastic and other hazardous drugs in the healthcare setting, technical factors and variables, sampling strategy, materials required, and limitations. The reporting and interpretation of wipe sample results is also discussed.  It is recommended that all healthcare settings where antineoplastic and other hazardous drugs are handled consider wipe sampling as part of a comprehensive hazardous drug "safe handling" program. Although no standards exist for acceptable or allowable surface concentrations for these drugs in the healthcare setting, wipe sampling may be used as a method to characterize potential occupational dermal exposure risk and to evaluate the effectiveness of implemented controls and the overall safety program. A comprehensive safe-handling program for antineoplastic drugs may

  18. False negative rate and other performance measures of a sponge-wipe surface sampling method for low contaminant concentrations.

    Energy Technology Data Exchange (ETDEWEB)

    Einfeld, Wayne; Krauter, Paula A.; Boucher, Raymond M.; Tezak, Mathew; Amidan, Brett G. (Pacific Northwest National Laboratory, Richland, WA); Piepel, Greg F. (Pacific Northwest National Laboratory, Richland, WA)

    2011-05-01

    Recovery of spores from environmental surfaces is known to vary due to sampling methodology, techniques, spore size and characteristics, surface materials, and environmental conditions. A series of tests were performed to evaluate a new, validated sponge-wipe method. Specific factors evaluated were the effects of contaminant concentrations and surface materials on recovery efficiency (RE), false negative rate (FNR), limit of detection (LOD) - and the uncertainties of these quantities. Ceramic tile and stainless steel had the highest mean RE values (48.9 and 48.1%, respectively). Faux leather, vinyl tile, and painted wood had mean RE values of 30.3, 25.6, and 25.5, respectively, while plastic had the lowest mean RE (9.8%). Results show a roughly linear dependence of surface roughness on RE, where the smoothest surfaces have the highest mean RE values. REs were not influenced by the low spore concentrations tested (3 x 10{sup -3} to 1.86 CFU/cm{sup 2}). The FNR data were consistent with RE data, showing a trend of smoother surfaces resulting in higher REs and lower FNRs. Stainless steel generally had the lowest mean FNR (0.123) and plastic had the highest mean FNR (0.479). The LOD{sub 90} varied with surface material, from 0.015 CFU/cm{sup 2} on stainless steel up to 0.039 on plastic. Selecting sampling locations on the basis of surface roughness and using roughness to interpret spore recovery data can improve sampling. Further, FNR values, calculated as a function of concentration and surface material, can be used pre-sampling to calculate the numbers of samples for statistical sampling plans with desired performance, and post-sampling to calculate the confidence in characterization and clearance decisions.

  19. A surface science compatible epifluorescence microscope for inspection of samples under ultra high vacuum and cryogenic conditions.

    Science.gov (United States)

    Marquardt, Christian; Paulheim, Alexander; Rohbohm, Nils; Merkel, Rudolf; Sokolowski, Moritz

    2017-08-01

    We modified an epi-illumination light microscope and mounted it on an ultra high vacuum chamber for investigating samples used in a surface science experiment. For easy access and bake out, all optical components are placed outside the vacuum and the sample is imaged through a glass window. The microscope can be operated in reflection brightfield or epifluorescence mode to image the sample surface or fluorescent dye molecules adsorbed on it. The homemade sample mounting was made compatible for the use under the microscope; sample temperatures as low as 6 K can be achieved. The performance of the microscope is demonstrated on two model samples: Brightfield-images of a well-prepared Ag(100) surface show a macroscopic corrugation of the surface, although low energy electron diffraction data indicate a highly ordered crystalline surface. The surface shows macroscopic protrusions with flat regions, about 20-200 μm in diameter, in between. Fluorescence images of diluted 3,4,9,10-perylene tetracarboxylicacid dianhydride (PTCDA) molecules adsorbed on an ultrathin epitaxial KCl film on the Ag(100) surface show a shading effect at surface protrusions due to an inclined angle of incidence of the PTCDA beam during deposition. For some preparations, the distribution of the fluorescence intensity is inhomogeneous and shows a dense network of bright patches about 5 μm in diameter related to the macroscopic corrugation of the surface. We propose that such a light microscope can aid many surface science experiments, especially those dealing with epitaxial growth or fluorescent materials.

  20. Examination of metals from aerospace-related activity in surface water samples from sites surrounding the Kennedy Space Center (KSC), Florida.

    Science.gov (United States)

    Bowden, John A; Cantu, Theresa M; Scheidt, Douglas M; Lowers, Russell H; Nocito, Brian A; Young, Vaneica Y; Guillette, Louis J

    2014-05-06

    Metal contamination from Space Shuttle launch activity was examined using inductively coupled plasma-atomic emission spectroscopy in a two-tier study sampling surface water collected from several sites at the Kennedy Space Center (KSC) and associated Merritt Island National Wildlife Refuge in east central Florida. The primary study examined both temporal changes in baseline metal concentrations (19 metals) in surface water (1996 to 2009, 11 sites) samples collected at specific long-term monitoring sites and metal deposition directly associated with Space Shuttle launch activity at two Launch Complexes (LC39A and LC39B). A secondary study examined metal concentrations at additional sites and increased the amount of elements measured to 48 elements. Our examination places a heavy focus on those metals commonly associated with launch operations (e.g., Al, Fe, Mn, and Zn), but a brief discussion of other metals (As, Cu, Mo, Ni, and Pb) is also included. While no observable accumulation of metals occurred during the time period of the study, the data obtained postlaunch demonstrated a dramatic increase for Al, Fe, Mn, and Zn. Comparing overall trends between the primary and secondary baseline surface water concentrations, elevated concentrations were generally observed at sampling stations located near the launch complexes and from sites isolated from major water systems. While there could be several natural and anthropogenic sources for metal deposition at KSC, the data in this report indicate that shuttle launch events are a significant source.

  1. A rapid extractive spectrophotometric determination of copper(II) in environmental samples, alloys, complexes and pharmaceutical samples using 4-[N,N(dimethyl)amino]benzaldehyde thiosemicarbazone.

    Science.gov (United States)

    Karthikeyan, J; Naik, P Parameshwara; Shetty, A Nityananda

    2011-05-01

    4-[N,N-(Dimethyl)amino]benzaldehyde thiosemicarbazone (DMABT) is proposed as an analytical reagent for the extractive spectrophotometric determination of copper(II). DMABT forms yellow colored complex with copper(II) in the pH range 4.4-5.4. Beer's law is obeyed in the concentration range up to 4.7 μg mL(-1). The optimum concentration range for minimum photometric error as determined by Ringbom plot method is 1.2-3.8 μg mL(-1). The yellowish Cu(II)-DMABT complex shows a maximum absorbance at 420 nm, with molar absorptivity of 1.72 × 10(4)dm(3) mol(-1) cm(-1) and Sandell's sensitivity of the complex obtained from Beer's data is 0.0036 μg cm(-2). The composition of the Cu(II)-DMABT complex is found to be 1:2 (M/L). The interference of various cations and anions in the method were studied. Thus the method can be employed for the determination of trace amount of copper(II) in water, alloys and other natural samples of significant importance.

  2. Cationic schiff base amphiphiles and their metal complexes: Surface and biocidal activities against bacteria and fungi.

    Science.gov (United States)

    Negm, N A; Zaki, M F; Salem, M A I

    2010-05-01

    A series of cationic surfactants containing schiff base groups was synthesized by condensation of four fatty amines namely: dodecyl, tetradecyl, hexadecyl and octadecyl amine and 4-diethyl aminobenzaldehyde (1-4), as well as their metal complexes with divalent transition metal ions including Co, Cu and Mn (5-16). The surface activities of the synthesized surfactants were influenced by their chemical structures and the type of the transition metals. The biological activity measurements of the parent cationic schiff bases showed high efficacy against Gram positive and Gram negative bacterial strains and fungi. While on complexation, the biocidal activity was increased remarkably. The biocidal activity of the tested compounds against sulfur reducing bacteria showed promising results in the field of biocide applications. 2010 Elsevier B.V. All rights reserved.

  3. Museum samples could help to reconstruct the original distribution of Salmo trutta complex in Italy.

    Science.gov (United States)

    Splendiani, A; Fioravanti, T; Giovannotti, M; Olivieri, L; Ruggeri, P; Nisi Cerioni, P; Vanni, S; Enrichetti, F; Caputo Barucchi, V

    2017-06-01

    Partial D-loop sequences of museum specimens of brown trout and marble trout (Salmo trutta species complex) collected from Mediterranean rivers in the late 19th century were analysed to help to describe the native distribution of these species. All the individuals studied carried native haplotypes, the geographic distribution of which is consistent with published data. These results indicate that museum specimens from the 19th century could represent an opportunity to get a picture of the original genetic diversity distribution of this species complex. © 2017 The Fisheries Society of the British Isles.

  4. Surface Complexation Modeling in Variable Charge Soils: Prediction of Cadmium Adsorption

    Directory of Open Access Journals (Sweden)

    Giuliano Marchi

    2015-10-01

    Full Text Available ABSTRACT Intrinsic equilibrium constants for 22 representative Brazilian Oxisols were estimated from a cadmium adsorption experiment. Equilibrium constants were fitted to two surface complexation models: diffuse layer and constant capacitance. Intrinsic equilibrium constants were optimized by FITEQL and by hand calculation using Visual MINTEQ in sweep mode, and Excel spreadsheets. Data from both models were incorporated into Visual MINTEQ. Constants estimated by FITEQL and incorporated in Visual MINTEQ software failed to predict observed data accurately. However, FITEQL raw output data rendered good results when predicted values were directly compared with observed values, instead of incorporating the estimated constants into Visual MINTEQ. Intrinsic equilibrium constants optimized by hand calculation and incorporated in Visual MINTEQ reliably predicted Cd adsorption reactions on soil surfaces under changing environmental conditions.

  5. Ultrasonic detection technology based on joint robot on composite component with complex surface

    Energy Technology Data Exchange (ETDEWEB)

    Hao, Juan; Xu, Chunguang; Zhang, Lan [School of Mechanical Engineering, Beijing Institute of Technology, Beijing (China)

    2014-02-18

    Some components have complex surface, such as the airplane wing and the shell of a pressure vessel etc. The quality of these components determines the reliability and safety of related equipment. Ultrasonic nondestructive detection is one of the main methods used for testing material defects at present. In order to improve the testing precision, the acoustic axis of the ultrasonic transducer should be consistent with the normal direction of the measured points. When we use joint robots, automatic ultrasonic scan along the component surface normal direction can be realized by motion trajectory planning and coordinate transformation etc. In order to express the defects accurately and truly, the robot position and the signal of the ultrasonic transducer should be synchronized.

  6. Integrating Sound Scattering Measurements in the Design of Complex Architectural Surfaces

    DEFF Research Database (Denmark)

    Peters, Brady

    2010-01-01

    Digital tools present the opportunity for incorporating performance analysis into the architectural design process. Acoustic performance is an important criterion for architectural design. There is much known about sound absorption but little about sound scattering, even though scattering...... is recognized to be one of the most important factors in predicting the computational prediction of acoustic performance. This paper proposes a workflow for the design of complex architectural surfaces and the prediction of their sound scattering properties. This workflow includes the development...... of computational design tools, geometry generation, fabrication of test surfaces, measurement of acoustic performance, and the incorporation of this data into the generative tool. The Hexagon Wall is included and discussed as an illustrative design study....

  7. Understanding the spatial complexity of surface hoar from slope to range scale

    Science.gov (United States)

    Hendrikx, J.

    2015-12-01

    Surface hoar, once buried, is a common weak layer type in avalanche accidents in continental and intermountain snowpacks around the World. Despite this, there is still limited understanding of the spatial variability in both the formation of, and eventual burial of, surface hoar at spatial scales which are of critical importance to avalanche forecasters. While it is relatively well understood that aspect plays an important role in the spatial location of the formation, and burial of these grain forms, due to the unequal distribution of incoming radiation, this factor alone does not explain the complex and often confusing spatial pattern of these grains forms throughout the landscape at different spatial scales. In this paper we present additional data from a unique data set including over two hundred days of manual observations of surface hoar at sixteen locations on Pioneer Mountain at the Yellowstone Club in southwestern Montana. Using this wealth of observational data located on different aspects, elevations and exposures, coupled with detailed meteorological observations, and detailed slope scale observation, we examine the spatial variability of surface hoar at this scale, and examine the factors that control its spatial distribution. Our results further supports our preliminary work, which shows that small-scale slope conditions, meteorological differences, and local scale lapse rates, can greatly influence the spatial variability of surface hoar, over and above that which aspect alone can explain. These results highlight our incomplete understanding of the processes at both the slope and range scale, and are likely to have implications for both regional and local scale avalanche forecasting in environments where surface hoar cause ongoing instabilities.

  8. Lunar and Planetary Science XXXV: Weird Martian Minerals: Complex Mars Surface Processes

    Science.gov (United States)

    2004-01-01

    The session "Complex Mars Surface" included the following reports:A Reappraisal of Adsorbed Superoxide Ion as the Cause Behind the Reactivity of the Martian Soils; Sub-Surface Deposits of Hydrous Silicates or Hydrated Magnesium Sulfates as Hydrogen Reservoirs near the Martian Equator: Plausible or Not?; Thermal and Evolved Gas Analysis of Smectites: The Search for Water on Mars; Aqueous Alteration Pathways for K, Th, and U on Mars; Temperature Dependence of the Moessbauer Fraction in Mars-Analog Minerals; Acid-Sulfate Vapor Reactions with Basaltic Tephra: An Analog for Martian Surface Processes; Iron Oxide Weathering in Sulfuric Acid: Implications for Mars; P/Fe as an Aquamarker for Mars; Stable Isotope Composition of Carbonates Formed in Low-Temperature Terrestrial Environments as Martian Analogs; Can the Phosphate Sorption and Occlusion Properties Help to Elucidate the Genesis of Specular Hematite on the Mars Surface?; Sulfate Salts, Regolith Interactions, and Water Storage in Equatorial Martian Regolith; Potential Pathways to Maghemite in Mars Soils: The Key Role of Phosphate; and Mineralogy, Abundance, and Hydration State of Sulfates and Chlorides at the Mars Pathfinder Landing Site.

  9. Investigating the thermodynamic stability of Bacillus subtilis spore-uranium(VI) adsorption though surface complexation modeling

    Science.gov (United States)

    Harrold, Z.; Hertel, M.; Gorman-Lewis, D.

    2012-12-01

    Dissolved uranium speciation, mobility, and remediation are increasingly important topics given continued and potential uranium (U) release from mining operations and nuclear waste. Vegetative bacterial cell surfaces are known to adsorb uranium and may influence uranium speciation in the environment. Previous investigations regarding U(VI) adsorption to bacterial spores, a differentiated and dormant cell type with a tough proteinaceous coat, include U adsorption affinity and XAFS data. We investigated the thermodynamic stability of aerobic, pH dependent uranium adsorption to bacterial spore surfaces using purified Bacillus subtilis spores in solution with 5ppm uranium. Adsorption reversibility and kinetic experiments indicate that uranium does not precipitate over the duration of the experiments and equilibrium is reached within 20 minutes. Uranium-spore adsorption edges exhibited adsorption at all pH measured between 2 and 10. Maximum adsorption was achieved around pH 7 and decreased as pH increased above 7. We used surface complexation modeling (SCM) to quantify uranium adsorption based on balanced chemical equations and derive thermodynamic stability constants for discrete uranium-spore adsorption reactions. Site specific thermodynamic stability constants provide insight on interactions occurring between aqueous uranium species and spore surface ligands. The uranium adsorption data and SCM parameters described herein, also provide a basis for predicting the influence of bacterial spores on uranium speciation in natural systems and investigating their potential as biosorption agents in engineered systems.

  10. Fe3O4@Graphene Oxide@Ag Particles for Surface Magnet Solid-Phase Extraction Surface-Enhanced Raman Scattering (SMSPE-SERS): From Sample Pretreatment to Detection All-in-One.

    Science.gov (United States)

    Liu, Zhigang; Wang, Yi; Deng, Rong; Yang, Liyuan; Yu, Shihua; Xu, Shuping; Xu, Weiqing

    2016-06-08

    A multifunctional magnetic graphene surface-enhanced Raman scattering (SERS) substrate was fabricated successfully by the layer-by-layer assembly of silver and graphene oxide (GO) nanoparticles (NPs) on the magnetic ferroferric oxide particles (Fe3O4@GO@Ag). This ternary particle possesses magnetic properties, SERS activity, and adsorption ability simultaneously. Owing to the multifunction of this Fe3O4@GO@Ag ternary complex, we put forward a new method called a surface magnetic solid-phase extraction (SMSPE) technique, for the SERS detections of pesticide residues on the fruit peels. SMSPE integrates many sample pretreatment procedures, such as surface extraction, separation sample, and detection, all-in-one. So this method shows great superiority in simplicity, rapidity, and high efficiency above other standard methods. The whole detection process can be finished within 20 min including the sample pretreatment and SERS detection. Owing to the high density of Ag NPs, the detection sensitivity is high enough that the lowest detectable concentrations are 0.48 and 40 ng/cm(2) for thiram and thiabendazole, which are much lower than the maximal residue limits in fruit prescribed by the U.S. Environmental Protection Agency. This multifunctional ternary particle and its corresponding analytical method have been proven to be applicable for practical samples and also valuable for other surface analysis.

  11. PALADYN, a comprehensive land surface-vegetation-carbon cycle model of intermediate complexity

    Science.gov (United States)

    Willeit, Matteo; Ganopolski, Andrey

    2016-04-01

    PALADYN is presented, a new comprehensive and computationally efficient land surface-vegetation-carbon cycle model designed to be used in Earth system models of intermediate complexity for long-term simulations and paleoclimate studies. The model treats in a consistent manner the interaction between atmosphere, terrestrial vegetation and soil through the fluxes of energy, water and carbon. Energy, water and carbon are conserved. The model explicitly treats permafrost, both in physical processes and as important carbon pool. The model distinguishes 9 surface types of which 5 are different vegetation types, bare soil, land ice, lake and ocean shelf. Including the ocean shelf allows to treat continuous changes in sea level and shelf area associated with glacial cycles. Over each surface type the model solves the surface energy balance and computes the fluxes of sensible, latent and ground heat and upward shortwave and longwave radiation. It includes a single snow layer. The soil model distinguishes between three different macro surface types which have their own soil column: vegetation and bare soil, ice sheet and ocean shelf. The soil is vertically discretized into 5 layers where prognostic equations for temperature, water and carbon are consistently solved. Phase changes of water in the soil are explicitly considered. A surface hydrology module computes precipitation interception by vegetation, surface runoff and soil infiltration. The soil water equation is based on Darcy's law. Given soil water content, the wetland fraction is computed based on a topographic index. Photosynthesis is computed using a light use efficiency model. Carbon assimilation by vegetation is coupled to the transpiration of water through stomatal conductance. The model includes a dynamic vegetation module with 5 plant functional types competing for the gridcell share with their respective net primary productivity. Each macro surface type has its own carbon pools represented by a litter, a fast

  12. Advanced analytical techniques for the measurement of nanomaterials in complex samples: a comparison

    NARCIS (Netherlands)

    Peters, R.J.B.; Herrera-Rivera, Z.; Bouwmeester, H.; Weigel, S.; Marvin, H.J.P.

    2014-01-01

    To solve the various analytical challenges related to the measurement of nanomaterials in complex matrices new advanced analytical techniques must be developed. In this study an interlaboratory exercise was organised to compare the capabilities and limitations of newly developed techniques with

  13. Flexible automated approach for quantitative liquid handling of complex biological samples.

    Science.gov (United States)

    Palandra, Joe; Weller, David; Hudson, Gary; Li, Jeff; Osgood, Sarah; Hudson, Emily; Zhong, Min; Buchholz, Lisa; Cohen, Lucinda H

    2007-11-01

    A fully automated protein precipitation technique for biological sample preparation has been developed for the quantitation of drugs in various biological matrixes. All liquid handling during sample preparation was automated using a Hamilton MicroLab Star Robotic workstation, which included the preparation of standards and controls from a Watson laboratory information management system generated work list, shaking of 96-well plates, and vacuum application. Processing time is less than 30 s per sample or approximately 45 min per 96-well plate, which is then immediately ready for injection onto an LC-MS/MS system. An overview of the process workflow is discussed, including the software development. Validation data are also provided, including specific liquid class data as well as comparative data of automated vs manual preparation using both quality controls and actual sample data. The efficiencies gained from this automated approach are described.

  14. Analysis of surface chemistry of boronized TZM samples in NSTX-U between plasma exposures

    Science.gov (United States)

    Schamis, Hanna; Bedoya, Felipe; Allain, Jean Paul; Kaita, Robert; Koel, Bruce

    2016-10-01

    In the National Spherical Torus Experiment Upgrade (NSTX-U) a new plasma facing component diagnostic, the Material Analysis and Particle Probe (MAPP), was installed. MAPP has the capability of conducting XPS studies on materials without exposing them to atmospheric conditions. MAPP was used to conduct XPS studies of TZM (99% Mo, 0.5% Ti, 0.08% Zr) samples. XPS gives information about the chemical composition of up to about 5 nm of the surface, and can be conducted on a day-to-day basis or at higher temporal resolutions e.g. close to in-between plasma shots. MAPP characterization gives insight on boron deposition and fuel retention by following the evolution of atomic concentrations and oxidation states. The data shows that the boron deposited layer was thicker than 5 nm. Additionally, the data shows evidence of sputtering of the boron layers following tens of plasma shots. The data also shows an increase in the oxygen concentration with plasma exposure. The next NSTX-U experimental campaign will feature TZM tiles in the lower divertor region, while the rest of the first wall will continue to be ATJ graphite. Our data provides the basis to analyze how the surface chemistry of the new set of tiles will be influenced by plasma operations, boron conditioning and carbon migration. Work supported by US DOE Contract No. DE-AC02-09CH11466, US DOE Contract No. DE-SC0010717, Award No. DE-SC0012890, and the DOE Science Undergraduate Laboratory Internship (SULI) Program.

  15. Investigations of surface-tension effects due to small-scale complex boundaries

    Science.gov (United States)

    Feng, Jiansheng

    these two different types of surfaces differed by about 50° ˜ 60°, with the low-adhesion surfaces at about 120° ˜ 130° and the high-adhesion surfaces at about 70° ˜ 80°. Characterizations of both the microscopic structures and macroscopic wetting properties of these product surfaces allowed us to pinpoint the structural features responsible for specific wetting properties. It is found that the advancing contact angle was mainly determined by the primary structures while the receding contact angle is largely affected by the side-wall slope of the secondary features. This study established a platform for further exploration of the structure aspects of surface wettability. In the third and final project (Chapter 4), we demonstrated a new type of microfluidic channel that enable asymmetric wicking of wetting fluids based on structure-induced direction-dependent surface-tension effect. By decorating the side-walls of open microfluidic channels with tilted fins, we were able to experimentally demonstrate preferential wicking behaviors of various IPA-water mixtures with a range of contact angles in these channels. A simplified 2D model was established to explain the wicking asymmetry, and a complete 3D model was developed to provide more accurate quantitative predictions. The design principles developed in this study provide an additional scheme for controlling the spreading of fluids. The research presented in this dissertation spreads out across a wide range of physical phenomena (wicking, wetting, and capillarity), and involves a number of computational and experimental techniques, yet all of these projects are intrinsically united under a common theme: we want to better understand how simple fluids respond to small-scale complex surface structures as manifestations of surface-tension effects. We hope our findings can serve as building blocks for a larger scale endeavor of scientific research and engineering development. After all, the pursue of knowledge is most

  16. Geochemical Signature of Land-based Activities in Caribbean Coral Surface Samples

    Science.gov (United States)

    Prouty, N. G.; Hughen, K.; Carilli, J.

    2007-12-01

    Anthropogenic threats to the Mesoamerican Caribbean Reef Ecoregion, resulting from increased sedimentation, agrochemical run-off, coastal development, tourism and overfishing, are of great concern for future coral reef health and sustainability. Abundances of trace metal in corals can be used to monitor and identify the impact of land-based activities on the reef itself. In this study we demonstrate that surface coral samples from four sites in the Mesoamerican Caribbean Reef Ecoregion, Turneffe Atoll, Sapodilla Cayes and Honduras Bay Islands (Utila and Cayos Cochinos), yield statistically different chemical signatures due to their water quality and relative distance from pollution sources. Specifically, samples from the Sapodilla Cayes and the Bay Islands of Honduras yield elevated Ba/Ca and Mn/Ca levels, indicative of greater exposure to sediment-laden runoff form the south. In a similar manner, elevated coral Pb/Ca and Zn/Ca, and Sb/Ca and Cu/Ca values can be linked to mining activities and the use of antifouling paints, respectively. In addition, site heterogeneity was investigated by analyzing replicate cores at a single site from different colonies. We show that regional variability within the Sapodilla Cayes Marine Reserve can be explained by relative location and orientation within the reef and distance from the continental shelf. Our results indicate good reproducibility for the majority of trace metals investigated (not including Sr/Ca or Mg/Ca), suggesting that local environmental changes such as seawater chemistry, and not climate, is the dominant influence on the metal/Ca ratios.

  17. STUDY OF DEPENDENCE OF POLYETHYLENE AND CARBON FIBERS COMPOSITES PROPERNIES ON SURFACE CHARACTERISTICS OF FIBER AND TYPE OF SAMPLES

    OpenAIRE

    Petukhova E. S.

    2015-01-01

    PE2NT11 and chopped carbon fibers and PE2NT11 and modified carbon fibers composites were investigated. It was shown that the mechanical properties depend on the surface characteristics of fibers. It was found that laboratory and tube samples have some difference in mechanical properties that connected with specific distribution of fibers in samples

  18. Age differences in reaction time and attention in a national telephone sample of adults: education, sex, and task complexity matter.

    Science.gov (United States)

    Tun, Patricia A; Lachman, Margie E

    2008-09-01

    This study demonstrated effects of age, education, and sex on complex reaction time in a large national sample (N = 3,616) with a wide range in age (32-85) and education. Participants completed speeded auditory tasks (from the MIDUS [Midlife in the U.S.] Stop and Go Switch Task) by telephone. Complexity ranged from a simple repeated task to an alternating task that involved central executive processes including attention switching and inhibitory control. Increased complexity was associated with slower responses in older adults, those with lower education, and women, even after controlling for differences in health status. Higher levels of education were associated with greater central executive efficiency across adulthood: Overall, adults with college degrees performed on complex tasks like less educated individuals who were 10 years younger, up to age 75. These findings suggest that advanced education can moderate age differences on complex speeded tasks that require central executive processes, at least up to the point in old age at which biological declines predominate. The approach demonstrates the utility of combining laboratory paradigms with survey methods to enable the study of larger, more diverse and representative samples across the lifespan.

  19. Direct pore-scale reactive transport modelling of dynamic wettability changes induced by surface complexation

    Science.gov (United States)

    Maes, Julien; Geiger, Sebastian

    2018-01-01

    Laboratory experiments have shown that oil production from sandstone and carbonate reservoirs by waterflooding could be significantly increased by manipulating the composition of the injected water (e.g. by lowering the ionic strength). Recent studies suggest that a change of wettability induced by a change in surface charge is likely to be one of the driving mechanism of the so-called low-salinity effect. In this case, the potential increase of oil recovery during waterflooding at low ionic strength would be strongly impacted by the inter-relations between flow, transport and chemical reaction at the pore-scale. Hence, a new numerical model that includes two-phase flow, solute reactive transport and wettability alteration is implemented based on the Direct Numerical Simulation of the Navier-Stokes equations and surface complexation modelling. Our model is first used to match experimental results of oil droplet detachment from clay patches. We then study the effect of wettability change on the pore-scale displacement for simple 2D calcite micro-models and evaluate the impact of several parameters such as water composition and injected velocity. Finally, we repeat the simulation experiments on a larger and more complex pore geometry representing a carbonate rock. Our simulations highlight two different effects of low-salinity on oil production from carbonate rocks: a smaller number of oil clusters left in the pores after invasion, and a greater number of pores invaded.

  20. The effects of sampling bias and model complexity on the predictive performance of MaxEnt species distribution models.

    Directory of Open Access Journals (Sweden)

    Mindy M Syfert

    Full Text Available Species distribution models (SDMs trained on presence-only data are frequently used in ecological research and conservation planning. However, users of SDM software are faced with a variety of options, and it is not always obvious how selecting one option over another will affect model performance. Working with MaxEnt software and with tree fern presence data from New Zealand, we assessed whether (a choosing to correct for geographical sampling bias and (b using complex environmental response curves have strong effects on goodness of fit. SDMs were trained on tree fern data, obtained from an online biodiversity data portal, with two sources that differed in size and geographical sampling bias: a small, widely-distributed set of herbarium specimens and a large, spatially clustered set of ecological survey records. We attempted to correct for geographical sampling bias by incorporating sampling bias grids in the SDMs, created from all georeferenced vascular plants in the datasets, and explored model complexity issues by fitting a wide variety of environmental response curves (known as "feature types" in MaxEnt. In each case, goodness of fit was assessed by comparing predicted range maps with tree fern presences and absences using an independent national dataset to validate the SDMs. We found that correcting for geographical sampling bias led to major improvements in goodness of fit, but did not entirely resolve the problem: predictions made with clustered ecological data were inferior to those made with the herbarium dataset, even after sampling bias correction. We also found that the choice of feature type had negligible effects on predictive performance, indicating that simple feature types may be sufficient once sampling bias is accounted for. Our study emphasizes the importance of reducing geographical sampling bias, where possible, in datasets used to train SDMs, and the effectiveness and essentialness of sampling bias correction within MaxEnt.

  1. Three-gradient regular solution model for simple liquids wetting complex surface topologies

    Directory of Open Access Journals (Sweden)

    Sabine Akerboom

    2016-10-01

    Full Text Available We use regular solution theory and implement a three-gradient model for a liquid/vapour system in contact with a complex surface topology to study the shape of a liquid drop in advancing and receding wetting scenarios. More specifically, we study droplets on an inverse opal: spherical cavities in a hexagonal pattern. In line with experimental data, we find that the surface may switch from hydrophilic (contact angle on a smooth surface θY 90°. Both the Wenzel wetting state, that is cavities under the liquid are filled, as well as the Cassie–Baxter wetting state, that is air entrapment in the cavities under the liquid, were observed using our approach, without a discontinuity in the water front shape or in the water advancing contact angle θ. Therefore, air entrapment cannot be the main reason why the contact angle θ for an advancing water front varies. Rather, the contact line is pinned and curved due to the surface structures, inducing curvature perpendicular to the plane in which the contact angle θ is observed, and the contact line does not move in a continuous way, but via depinning transitions. The pinning is not limited to kinks in the surface with angles θkink smaller than the angle θY. Even for θkink > θY, contact line pinning is found. Therefore, the full 3D-structure of the inverse opal, rather than a simple parameter such as the wetting state or θkink, determines the final observed contact angle.

  2. Transmission X-ray scattering as a probe for complex liquid-surface structures.

    Science.gov (United States)

    Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; Kuzmenko, Ivan

    2016-03-01

    The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir-Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

  3. Transmission X-ray scattering as a probe for complex liquid-surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; Kuzmenko, Ivan

    2016-01-28

    The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibility of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.

  4. Surface complexation modeling of U(VI) adsorption by aquifer sediments from a former mill tailings site at Rifle, Colorado

    Science.gov (United States)

    Hyun, S.P.; Fox, P.M.; Davis, J.A.; Campbell, K.M.; Hayes, K.F.; Long, P.E.

    2009-01-01

    A study of U(VI) adsorption by aquifer sediment samples from a former uranium mill tailings site at Rifle, Colorado, was conducted under oxic conditions as a function of pH, U(VI), Ca, and dissolved carbonate concentration. Batch adsorption experiments were performed using <2mm size sediment fractions, a sand-sized fraction, and artificial groundwater solutions prepared to simulate the field groundwater composition. To encompass the geochemical conditions of the alluvial aquifer at the site, the experimental conditions ranged from 6.8 ?? 10-8 to 10-5 M in [U(VI)]tot, 7.2 to 8.0 in pH, 3.0 ?? 10-3 to 6.0 ?? 10 -3 M in [Ca2+], and 0.05 to 2.6% in partial pressure of carbon dioxide. Surface area normalized U(VI) adsorption Kd values for the sand and <2 mm sediment fraction were similar, suggesting a similar reactive surface coating on both fractions. A two-site two-reaction, nonelectrostatic generalized composite surface complexation model was developed and successfully simulated the U(VI) adsorption data. The model successfully predicted U(VI) adsorption observed from a multilevel sampling well installed at the site. A comparison of the model with the one developed previously for a uranium mill tailings site at Naturita, Colorado, indicated that possible calcite nonequilibrium of dissolved calcium concentration should be evaluated. The modeling results also illustrate the importance of the range of data used in deriving the best fit model parameters. ?? 2009 American Chemical Society.

  5. Statistical power to detect genetic (co)variance of complex traits using SNP data in unrelated samples.

    Science.gov (United States)

    Visscher, Peter M; Hemani, Gibran; Vinkhuyzen, Anna A E; Chen, Guo-Bo; Lee, Sang Hong; Wray, Naomi R; Goddard, Michael E; Yang, Jian

    2014-04-01

    We have recently developed analysis methods (GREML) to estimate the genetic variance of a complex trait/disease and the genetic correlation between two complex traits/diseases using genome-wide single nucleotide polymorphism (SNP) data in unrelated individuals. Here we use analytical derivations and simulations to quantify the sampling variance of the estimate of the proportion of phenotypic variance captured by all SNPs for quantitative traits and case-control studies. We also derive the approximate sampling variance of the estimate of a genetic correlation in a bivariate analysis, when two complex traits are either measured on the same or different individuals. We show that the sampling variance is inversely proportional to the number of pairwise contrasts in the analysis and to the variance in SNP-derived genetic relationships. For bivariate analysis, the sampling variance of the genetic correlation additionally depends on the harmonic mean of the proportion of variance explained by the SNPs for the two traits and the genetic correlation between the traits, and depends on the phenotypic correlation when the traits are measured on the same individuals. We provide an online tool for calculating the power of detecting genetic (co)variation using genome-wide SNP data. The new theory and online tool will be helpful to plan experimental designs to estimate the missing heritability that has not yet been fully revealed through genome-wide association studies, and to estimate the genetic overlap between complex traits (diseases) in particular when the traits (diseases) are not measured on the same samples.

  6. Sampling the conformation of protein surface residues for flexible protein docking

    Directory of Open Access Journals (Sweden)

    Amenta Nina

    2010-11-01

    Full Text Available Abstract Background The problem of determining the physical conformation of a protein dimer, given the structures of the two interacting proteins in their unbound state, is a difficult one. The location of the docking interface is determined largely by geometric complementarity, but finding complementary geometry is complicated by the flexibility of the backbone and side-chains of both proteins. We seek to generate candidates for docking that approximate the bound state well, even in cases where there is backbone and/or side-chain difference from unbound to bound states. Results We divide the surfaces of each protein into local patches and describe the effect of side-chain flexibility on each patch by sampling the space of conformations of its side-chains. Likely positions of individual side-chains are given by a rotamer library; this library is used to derive a sample of possible mutual conformations within the patch. We enforce broad coverage of torsion space. We control the size of the sample by using energy criteria to eliminate unlikely configurations, and by clustering similar configurations, resulting in 50 candidates for a patch, a manageable number for docking. Conclusions Using a database of protein dimers for which the bound and unbound structures of the monomers are known, we show that from the unbound patch we are able to generate candidates for docking that approximate the bound structure. In patches where backbone change is small (within 1 Å RMSD of bound, we are able to account for flexibility and generate candidates that are good approximations of the bound state (82% are within 1 Å and 98% are within 1.4 Å RMSD of the bound conformation. We also find that even in cases of moderate backbone flexibility our candidates are able to capture some of the overall shape change. Overall, in 650 of 700 test patches we produce a candidate that is either within 1 Å RMSD of the bound conformation or is closer to the bound state than the

  7. Complexing of copper in drinking water samples to enhance recovery of Aeromonas and other bacteria.

    Science.gov (United States)

    Versteegh, J F; Havelaar, A H; Hoekstra, A C; Visser, A

    1989-11-01

    The presence of copper in drinking water samples at concentrations as low as 10 micrograms/l resulted in a rapid die-off of aeromonads. Coliform bacteria, heterotrophic plate count bacteria and faecal streptococci were also sensitive to copper but to a lesser degree than aeromonads. The effect was particularly noticeable in soft water (less than 3 meq/l Ca + Mg) and at pH-values below 8.0. The toxic effect of copper concentrations up to 500 micrograms/l could be neutralized for a period of up to 24 h by the addition to samples of 50 mg/l of disodium-ethylene-diamino-tetraacetate (Na2EDTA) and keeping the samples on melting ice.

  8. Excited state potential energy surfaces of bistridentate RuII complexes - A TD-DFT study

    Science.gov (United States)

    Österman, Tomas; Persson, Petter

    2012-10-01

    Time-dependent density functional theory (TD-DFT) calculations have been used to investigate low-energy singlet and triplet excited state potential energy surfaces (PES) of two prototype RuII-bistridentate complexes: [RuII(tpy)2]2+ (tpy is 2,2':6',2''-terpyridine) and [RuII(dqp)2]2+ (dqp is 2,6-di(quinolin-8-yl)pyridine). Solvent effects were considered using a self-consistent reaction field scheme. The calculations provide information about the excited state manifold along pathways for activated decay of metal-to-ligand charge-transfer (MLCT) excited states via metal-centered (MC) states for the two complexes. Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations. Finally, implications of the computational results for the design of octahedral metal complexes utilizing ligand field splitting (LFS) strategies for efficient light-harvesting in photochemical applications such as artificial photosynthesis are discussed.

  9. Complex coacervation in charge complementary biopolymers: Electrostatic versus surface patch binding.

    Science.gov (United States)

    Pathak, Jyotsana; Priyadarshini, Eepsita; Rawat, Kamla; Bohidar, H B

    2017-12-01

    In this review, a number of systems are described to demonstrate the effect of polyelectrolyte chain stiffness (persistence length) on the coacervation phenomena, after we briefly review the field. We consider two specific types of complexation/coacervation: in the first type, DNA is used as a fixed substrate binding to flexible polyions such as gelatin A, bovine serum albumin and chitosan (large persistence length polyelectrolyte binding to low persistence length biopolymer), and in the second case, different substrates such as gelatin A, bovine serum albumin, and chitosan were made to bind to a polyion gelatin B (low persistence length substrate binding to comparable persistence length polyion). Polyelectrolyte chain flexibility was found to have remarkable effect on the polyelectrolyte-protein complex coacervation. The competitive interplay of electrostatic versus surface patch binding (SPB) leading to associative interaction followed by complex coacervation between these biopolymers is elucidated. We modelled the SPB interaction in terms of linear combination of attractive and repulsive Coulombic forces with respect to the solution ionic strength. The aforesaid interactions were established via a universal phase diagram, considering the persistence length of polyion as the sole independent variable. Copyright © 2017 Elsevier B.V. All rights reserved.

  10. Spin crossover in Fe(phen)2(NCS)2 complexes on metallic surfaces

    Science.gov (United States)

    Gruber, Manuel; Miyamachi, Toshio; Davesne, Vincent; Bowen, Martin; Boukari, Samy; Wulfhekel, Wulf; Alouani, Mebarek; Beaurepaire, Eric

    2017-03-01

    In this review, we give an overview on the spin crossover of Fe(phen)2(NCS)2 complexes adsorbed on Cu(100), Cu2N/Cu(100), Cu(111), Co/Cu(111), Co(100), Au(100), and Au(111) surfaces. Depending on the strength of the interaction of the molecules with the substrates, the spin crossover behavior can be drastically changed. Molecules in direct contact with non-magnetic metallic surfaces coexist in both the high- and low-spin states but cannot be switched between the two. Our analysis shows that this is due to a strong interaction with the substrate in the form of a chemisorption that dictates the spin state of the molecules through its adsorption geometry. Upon reducing the interaction to the surface either by adding a second molecular layer or inserting an insulating thin film of Cu2N, the spin crossover behavior is restored and molecules can be switched between the two states with the help of scanning tunneling microscopy. Especially on Cu2N, the two states of single molecules are stable at low temperature and thus allow the realization of a molecular memory. Similarly, the molecules decoupled from metallic substrates in the second or higher layers display thermally driven spin crossover as has been revealed by X-ray absorption spectroscopy. Finally, we discuss the situation when the complex is brought into contact with a ferromagnetic substrate. This leads to a strong exchange coupling between the Fe spin in the high-spin state and the magnetization of the substrate as deduced from spin-polarized scanning tunneling spectroscopy and ab initio calculation.

  11. The apparent effect of sample surface damage on the dielectric parameters of GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Engelbrecht, J.A.A. [Physics Department, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa)], E-mail: Japie.Engelbrecht@nmmu.ac.za; Hashe, N.G. [Physics Department, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Hillie, K.T. [CSIR-NML Laboratory, P.O. Box 395, Pretoria 0001 (South Africa); Claassens, C.H. [Physics Department, University of the Free State, Bloemfontein 9300 (South Africa)

    2007-12-15

    The dielectric and optical parameters determined by infrared reflectance spectroscopy and computer simulation of a set of GaAs substrates of various surface topologies are reported. The influence of surface damage on the parameters is noted.

  12. Measuring the complex permittivity of thin grain samples by the free-space transmission technique

    Science.gov (United States)

    In this paper, a numerical method for solving a higherorder model that relates the measured transmission coefficient to the permittivity of a material is used to determine the permittivity of thin grain samples. A method for resolving the phase ambiguity of the transmission coefficient is presented....

  13. Particles as probes for complex plasmas in front of biased surfaces

    CERN Document Server

    Basner, R; Loffhagen, D; Schubert, G; Fehske, H; Kersten, H

    2008-01-01

    An interesting aspect in the research of complex (dusty) plasmas is the experimental study of the interaction of micro-particles with the surrounding plasma for diagnostic purposes. Local electric fields can be determined from the behaviour of particles in the plasma, e.g. particles may serve as electrostatic probes. Since in many cases of applications in plasma technology it is of great interest to describe the electric field conditions in front of floating or biased surfaces, the confinement and behaviour of test particles is studied in front of floating walls inserted into a plasma as well as in front of additionally biased surfaces. For the latter case, the behaviour of particles in front of an adaptive electrode, which allows for an efficient confinement and manipulation of the grains, has been experimentally studied in dependence on the discharge parameters and on different bias conditions of the electrode. The effect of the partially biased surface (dc, rf) on the charged micro-particles has been inves...

  14. The interaction of streptococcal enolase with canine plasminogen: the role of surfaces in complex formation.

    Directory of Open Access Journals (Sweden)

    Vinod Balhara

    Full Text Available The enolase from Streptococcus pyogenes (Str enolase F137L/E363G is a homo-octamer shaped like a donut. Plasminogen (Pgn is a monomeric protein composed of seven discrete separated domains organized into a lock washer. The enolase is known to bind Pgn. In past work we searched for conditions in which the two proteins would bind to one another. The two native proteins in solution would not bind under any of the tried conditions. We found that if the structures were perturbed binding would occur. We stated that only the non-native Str enolase or Pgn would interact such that we could detect binding. We report here the results of a series of dual polarization interferometry (DPI experiments coupled with atomic force microscopy (AFM, isothermal titration calorimetry (ITC, dynamic light scattering (DLS, and fluorescence. We show that the critical condition for forming stable complexes of the two native proteins involves Str enolase binding to a surface. Surfaces that attract Str enolase are a sufficient condition for binding Pgn. Under certain conditions, Pgn adsorbed to a surface will bind Str enolase.

  15. Additive surface complexation modeling of uranium(VI) adsorption onto quartz-sand dominated sediments.

    Science.gov (United States)

    Dong, Wenming; Wan, Jiamin

    2014-06-17

    Many aquifers contaminated by U(VI)-containing acidic plumes are composed predominantly of quartz-sand sediments. The F-Area of the Savannah River Site (SRS) in South Carolina (USA) is an example. To predict U(VI) mobility and natural attenuation, we conducted U(VI) adsorption experiments using the F-Area plume sediments and reference quartz, goethite, and kaolinite. The sediments are composed of ∼96% quartz-sand and 3-4% fine fractions of kaolinite and goethite. We developed a new humic acid adsorption method for determining the relative surface area abundances of goethite and kaolinite in the fine fractions. This method is expected to be applicable to many other binary mineral pairs, and allows successful application of the component additivity (CA) approach based surface complexation modeling (SCM) at the SRS F-Area and other similar aquifers. Our experimental results indicate that quartz has stronger U(VI) adsorption ability per unit surface area than goethite and kaolinite at pH ≤ 4.0. Our modeling results indicate that the binary (goethite/kaolinite) CA-SCM under-predicts U(VI) adsorption to the quartz-sand dominated sediments at pH ≤ 4.0. The new ternary (quartz/goethite/kaolinite) CA-SCM provides excellent predictions. The contributions of quartz-sand, kaolinite, and goethite to U(VI) adsorption and the potential influences of dissolved Al, Si, and Fe are also discussed.

  16. Antibacterial activity of marine culturable bacteria collected from a global sampling of ocean surface waters and surface swabs of marine organisms

    DEFF Research Database (Denmark)

    Gram, Lone; Melchiorsen, Jette; Bruhn, Jesper Bartholin

    2010-01-01

    The purpose of the present study was to isolate marine culturable bacteria with antibacterial activity and hence a potential biotechnological use. Seawater samples (244) and 309 swab samples from biotic or abiotic surfaces were collected on a global Danish marine research expedition (Galathea 3......). Total cell counts at the seawater surface were 5 × 105 to 106 cells/ml, of which 0.1–0.2% were culturable on dilute marine agar (20°C). Three percent of the colonies cultured from seawater inhibited Vibrio anguillarum, whereas a significantly higher proportion (13%) of colonies from inert or biotic...

  17. Time-Efficiency of Sorting Chironomidae Surface-Floating Pupal Exuviae Samples from Urban Trout Streams in Northeast Minnesota, USA

    Directory of Open Access Journals (Sweden)

    Alyssa M Anderson

    2012-10-01

    Full Text Available Collections of Chironomidae surface-floating pupal exuviae (SFPE provide an effective means of assessing water quality in streams. Although not widely used in the United States, the technique is not new and has been shown to be more cost-efficient than traditional dip-net sampling techniques in organically enriched stream in an urban landscape. The intent of this research was to document the efficiency of sorting SFPE samples relative to dip-net samples in trout streams with catchments varying in amount of urbanization and differences in impervious surface. Samples of both SFPE and dip-nets were collected from 17 sample sites located on 12 trout streams in Duluth, MN, USA. We quantified time needed to sort subsamples of 100 macroinvertebrates from dip-net samples, and less than or greater than 100 chironomid exuviae from SFPE samples. For larger samples of SFPE, the time required to subsample up to 300 exuviae was also recorded. The average time to sort subsamples of 100 specimens was 22.5 minutes for SFPE samples, compared to 32.7 minutes for 100 macroinvertebrates in dip-net samples. Average time to sort up to 300 exuviae was 37.7 minutes. These results indicate that sorting SFPE samples is more time-efficient than traditional dip-net techniques in trout streams with varying catchment characteristics.doi: 10.5324/fn.v31i0.1380.Published online: 17 October 2012.

  18. Separation and preconcentration of copper in environmental samples on Amberlite XAD-8 resin after complexation with a carbothioamide derivative

    Directory of Open Access Journals (Sweden)

    Hamide Elvan

    2013-01-01

    Full Text Available A new solid phase extraction (SPE method has been developed for the selective separation and preconcentration of Cu (II ions in food and water samples prior to its flame atomic absorption spectrometry determination. The method is based on the adsorption of the Cu(II - 2-{[4-Amino-3-(4-methylphenyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-N-phenyl hydrazinecarbothioamide complex on Amberlite XAD-8 resin. The metal complex retained on the resin was eluted with 7.5 mL of 2.0 mol L-1 HCl in acetone. The optimum conditions for the SPE of Cu(II ions were investigated, and the method was subsequently applied to sea water, stream water, rice, tea, and tobacco samples for the determination of Cu(II levels.

  19. Geomorphological experiments for understanding cross-scale complexity of earth surface processes

    Science.gov (United States)

    Seeger, Manuel

    2016-04-01

    The shape of the earth's surface is the result of a complex interaction of different processes at different spatial and temporal scales. The challenging problem is, that process observation is rarely possible due to this different scales. In addition, the resulting landform often does not match the scale of process observation. But it is indispensable for the development of concepts of formation of landforms to identify and understand the involved processes and their interaction. To develop models it is even necessary to quantify them and their relevant parameters. Experiments are able to bridge the constraints of process observation mentioned above: it is possible to observe and quantify individual processes as well as complex process combinations up to the development of geomorphological units. The contribution aims at showing, based on soil erosion research, the possibilities of experimental methods for contributing to th understanding of geomorphological processes. A special emphasis is put on the linkage of conceptual understanding of processes, their measurement and the following development of models. The development of experiments to quantify relevant parameters will be shown, as well as the steps undertaken to bring them into the field taking into account the resulting increase of uncertainty in system parameters and results. It will be shown that experiments are even so able to produce precise measurements on individual processes as well as of complex combinations of parameters and processes and to identify their influence on the overall geomorphological dynamics. Experiments are therefore a methodological package able to check complex soil erosion processes at different levels of conceptualization and to generate data for their quantification. And thus, also a methodological concept to take more into account and to further develop in geomorphological science.

  20. Development of a Composite Non-Electrostatic Surface Complexation Model Describing Plutonium Sorption to Aluminosilicates

    Energy Technology Data Exchange (ETDEWEB)

    Powell, B A; Kersting, A; Zavarin, M; Zhao, P

    2008-10-28

    Due to their ubiquity in nature and chemical reactivity, aluminosilicate minerals play an important role in retarding actinide subsurface migration. However, very few studies have examined Pu interaction with clay minerals in sufficient detail to produce a credible mechanistic model of its behavior. In this work, Pu(IV) and Pu(V) interactions with silica, gibbsite (Aloxide), and Na-montmorillonite (smectite clay) were examined as a function of time and pH. Sorption of Pu(IV) and Pu(V) to gibbsite and silica increased with pH (4 to 10). The Pu(V) sorption edge shifted to lower pH values over time and approached that of Pu(IV). This behavior is apparently due to surface mediated reduction of Pu(V) to Pu(IV). Surface complexation constants describing Pu(IV)/Pu(V) sorption to aluminol and silanol groups were developed from the silica and gibbsite sorption experiments and applied to the montmorillonite dataset. The model provided an acceptable fit to the montmorillonite sorption data for Pu(V). In order to accurately predict Pu(IV) sorption to montmorillonite, the model required inclusion of ion exchange. The objective of this work is to measure the sorption of Pu(IV) and Pu(V) to silica, gibbsite, and smectite (montmorillonite). Aluminosilicate minerals are ubiquitous at the Nevada National Security Site and improving our understanding of Pu sorption to aluminosilicates (smectite clays in particular) is essential to the accurate prediction of Pu transport rates. These data will improve the mechanistic approach for modeling the hydrologic source term (HST) and provide sorption Kd parameters for use in CAU models. In both alluvium and tuff, aluminosilicates have been found to play a dominant role in the radionuclide retardation because their abundance is typically more than an order of magnitude greater than other potential sorbing minerals such as iron and manganese oxides (e.g. Vaniman et al., 1996). The sorption database used in recent HST models (Carle et al., 2006

  1. The challenging measurement of protein in complex biomass-derived samples

    DEFF Research Database (Denmark)

    Haven, M.O.; Jørgensen, H.

    2014-01-01

    and fast protein measurement on this type of samples was the ninhydrin assay. This method has also been used widely for this purpose, but with two different methods for protein hydrolysis prior to the assay - alkaline or acidic hydrolysis. In samples containing glucose or ethanol, there was significant...... that the presence of cellulose, lignin and glucose (above 50 g/kg) could significantly affect the results of the assay. Comparison of analyses performed with the ninhydrin assay and with a CN analyser revealed that there was good agreement between these two analytical methods, but care has to be taken when applying...... the ninhydrin assay. If used correctly, the ninhydrin assay can be used as a fast method to evaluate the adsorption of cellulases to lignin....

  2. Sampling surface particle size distributions and stability analysis of deep channel in the Pearl River Estuary

    Science.gov (United States)

    Feng, Hao-chuan; Zhang, Wei; Zhu, Yu-liang; Lei, Zhi-yi; Ji, Xiao-mei

    2017-06-01

    Particle size distributions (PSDs) of bottom sediments in a coastal zone are generally multimodal due to the complexity of the dynamic environment. In this paper, bottom sediments along the deep channel of the Pearl River Estuary (PRE) are used to understand the multimodal PSDs' characteristics and the corresponding depositional environment. The results of curve-fitting analysis indicate that the near-bottom sediments in the deep channel generally have a bimodal distribution with a fine component and a relatively coarse component. The particle size distribution of bimodal sediment samples can be expressed as the sum of two lognormal functions and the parameters for each component can be determined. At each station of the PRE, the fine component makes up less volume of the sediments and is relatively poorly sorted. The relatively coarse component, which is the major component of the sediments, is even more poorly sorted. The interrelations between the dynamics and particle size of the bottom sediment in the deep channel of the PRE have also been investigated by the field measurement and simulated data. The critical shear velocity and the shear velocity are calculated to study the stability of the deep channel. The results indicate that the critical shear velocity has a similar distribution over large part of the deep channel due to the similar particle size distribution of sediments. Based on a comparison between the critical shear velocities derived from sedimentary parameters and the shear velocities obtained by tidal currents, it is likely that the depositional area is mainly distributed in the northern part of the channel, while the southern part of the deep channel has to face higher erosion risk.

  3. The challenging measurement of protein in complex biomass-derived samples.

    Science.gov (United States)

    Haven, Mai Ostergaard; Jørgensen, Henning

    2014-01-01

    Measurement of the protein content in samples from production of lignocellulosic bioethanol is an important tool when studying the adsorption of cellulases. Several methods have been used for this, and after reviewing the literature, we concluded that one of the most promising assays for simple and fast protein measurement on this type of samples was the ninhydrin assay. This method has also been used widely for this purpose, but with two different methods for protein hydrolysis prior to the assay-alkaline or acidic hydrolysis. In samples containing glucose or ethanol, there was significant interference from these compounds when using acid hydrolysis, which was not the case when using the alkaline hydrolysis. We evaluated the interference from glucose, cellulose, xylose, xylan, lignin and ethanol on protein determination of BSA, Accellerase(®) 1500 and Cellic(®) CTec2. The experiments demonstrated that the presence of cellulose, lignin and glucose (above 50 g/kg) could significantly affect the results of the assay. Comparison of analyses performed with the ninhydrin assay and with a CN analyser revealed that there was good agreement between these two analytical methods, but care has to be taken when applying the ninhydrin assay. If used correctly, the ninhydrin assay can be used as a fast method to evaluate the adsorption of cellulases to lignin.

  4. Surface rheological properties of liquid-liquid interfaces stabilized by protein fibrillar aggregates and protein-polysaccharide complexes

    NARCIS (Netherlands)

    Humblet-Hua, K.N.P.; Linden, van der E.; Sagis, L.M.C.

    2013-01-01

    In this study we have investigated the surface rheological properties of oil-water interfaces stabilized by fibrils from lysozyme (long and semi-flexible and short and rigid ones), fibrils from ovalbumin (short and semi-flexible), lysozyme-pectin complexes, or ovalbumin-pectin complexes. We have

  5. Data Validation Package April 2016 Groundwater and Surface Water Sampling at the Monticello, Utah, Disposal and Processing Sites August 2016

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Jason [USDOE Office of Legacy Management, Washington, DC (United States); Smith, Fred [Navarro Research and Engineering, Oak Ridge, TN (United States)

    2016-08-01

    This semiannual event includes sampling groundwater and surface water at the Monticello Disposal and Processing Sites. Sampling and analyses were conducted as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated) and Program Directive MNT-2016-01. Complete sample sets were collected from 42 of 48 planned locations (9 of 9 former mill site wells, 13 of 13 downgradient wells, 7 of 9 downgradient permeable reactive barrier wells, 4 of 7 seeps and wetlands, and 9 of 10 surface water locations). Planned monitoring locations are shown in Attachment 1, Sampling and Analysis Work Order. Locations R6-M3, SW00-01, Seep 1, Seep 2, and Seep 5 were not sampled due to insufficient water availability. A partial sample was collected at location R4-M3 due to insufficient water. All samples from the permeable reactive barrier wells were filtered as specified in the program directive. Duplicate samples were collected from surface water location Sorenson and from monitoring wells 92-07 and RlO-Ml. Water levels were measured at all sampled wells and an additional set of wells. See Attachment2, Trip Report for additional details. The contaminants of concern (COCs) for the Monticello sites are arsenic, manganese, molybdenum, nitrate+ nitrite as nitrogen (nitrate+ nitrite as N), selenium, uranium, and vanadium. Locations with COCs that exceeded remediation goals are listed in Table 1 and Table 2. Time-concentration graphs of the COCs for all groundwater and surface water locations are included in Attachment 3, Data Presentation. An assessment of anomalous data is included in Attachment 4.

  6. Ab initio treatment of the chemical reaction precursor complex Br(2P)-HCN. 1. Adiabatic and diabatic potential surfaces

    NARCIS (Netherlands)

    Fishchuk, A.V.; Merritt, J.M.; Avoird, A. van der

    2007-01-01

    The three adiabatic potential surfaces of the Br(P-2)-HCN complex that correlate to the P-2 ground state of the Br atom were calculated ab initio. With the aid of a geometry-dependent diabatic mixing angle, also calculated ab initio, these adiabatic potential surfaces were transformed into a set of

  7. Quantification of creatinine in biological samples based on the pseudoenzyme activity of copper-creatinine complex

    Science.gov (United States)

    Nagaraja, Padmarajaiah; Avinash, Krishnegowda; Shivakumar, Anantharaman; Krishna, Honnur

    Glomerular filtration rate (GFR), the marker of chronic kidney disease can be analyzed by the concentration of cystatin C or creatinine and its clearance in human urine and serum samples. The determination of cystatin C alone as an indicator of GFR does not provide high accuracy, and is more expensive, thus measurement of creatinine has an important role in estimating GFR. We have made an attempt to quantify creatinine based on its pseudoenzyme activity of creatinine in the presence of copper. Creatinine in the presence of copper oxidizes paraphenylenediamine dihydrochloride (PPDD) which couples with dimethylamino benzoicacid (DMAB) giving green colored chromogenic product with maximum absorbance at 710 nm. Kinetic parameters relating this reaction were evaluated. Analytical curves of creatinine by fixed time and rate methods were linear at 8.8-530 μmol L-1 and 0.221-2.65 mmol L-1, respectively. Recovery of creatinine varied from 97.8 to 107.8%. Limit of detection and limit of quantification were 2.55 and 8.52 μmol L-1 respectively whereas Sandell's sensitivity and molar absorption coefficient values were 0.0407 μg cm-2 and 0.1427 × 104 L mol-1 cm-1 respectively. Precision studies showed that within day imprecision was 0.745-1.26% and day-to-day imprecision was 1.55-3.65%. The proposed method was applied to human urine and serum samples and results were validated in accordance with modified Jaffe's procedure. Wide linearity ranges with good recovery, less tolerance from excipients and application of the method to serum and urine samples are the claims which ascertain much advantage to this method.

  8. Optimal sampling strategies for detecting linkage of a complex trait with known genetic heterogeneity

    Energy Technology Data Exchange (ETDEWEB)

    Easton, D.F. [Institute of Cancer Research, Sutton (United Kingdom); Goldgar, D.E. [Univ. of Utah, Salt Lake City (United States)

    1994-09-01

    As genes underlying susceptibility to human disease are identified through linkage analysis, it is becoming increasingly clear that genetic heterogeneity is the rule rather than the exception. The focus of the present work is to examine the power and optimal sampling design for localizing a second disease gene when one disease gene has previously been identified. In particular, we examined the case when the unknown locus had lower penetrance, but higher frequency, than the known locus. Three scenarios regarding knowledge about locus 1 were examined: no linkage information (i.e. standard heterogeneity analysis), tight linkage with a known highly polymorphic marker locus, and mutation testing. Exact expected LOD scores (ELODs) were calculated for a number of two-locus genetic models under the 3 scenarios of heterogeneity for nuclear families containing 2, 3 or 4 affected children, with 0 or 1 affected parents. A cost function based upon the cost of ascertaining and genotyping sufficient samples to achieve an ELOD of 3.0 was used to evaluate the designs. As expected, the power and the optimal pedigree sampling strategy was dependent on the underlying model and the heterogeneity testing status. When the known locus had higher penetrance than the unknown locus, three affected siblings with unaffected parents proved to be optimal for all levels of heterogeneity. In general, mutation testing at the first locus provided substantially more power for detecting the second locus than linkage evidence alone. However, when both loci had relatively low penetrance, mutation testing provided little improvement in power since most families could be expected to be segregating the high risk allele at both loci.

  9. Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling

    Science.gov (United States)

    Wales, David J.

    2013-10-01

    A new basin-sampling scheme is introduced to obtain equilibrium thermodynamic properties by combining results from global optimisation and parallel tempering calculations. Regular minimisation is used to obtain a two-dimensional density of states. A model anharmonic form is optimised using a multihistogram approach for potential energy bins corresponding to local minima, connecting the results obtained for low and high temperatures. This procedure provides accurate densities of states and thermodynamic properties for benchmark atomic clusters exhibiting broken ergodicity. It can also be used to calculate the potential energy density of local minima for distinct permutation-inversion isomers and distinct structures.

  10. SIPPI: A Matlab toolbox for sampling the solution to inverse problems with complex prior information

    DEFF Research Database (Denmark)

    Hansen, Thomas Mejer; Cordua, Knud Skou; Looms, Majken Caroline

    2013-01-01

    We present an application of the SIPPI Matlab toolbox, to obtain a sample from the a posteriori probability density function for the classical tomographic inversion problem. We consider a number of different forward models, linear and non-linear, such as ray based forward models that rely...... sampler, for non-linear non-Gaussian inverse problems. To illustrate the applicability of the SIPPI toolbox to a tomographic field data set we use a cross-borehole traveltime data set from Arrenæs, Denmark. Both the computer code and the data are released in the public domain using open source and open...

  11. Influence of complex surface vibrations on the fusion of [sup 58]Ni+[sup 60]Ni

    Energy Technology Data Exchange (ETDEWEB)

    Stefanini, A.M.; Ackermann, D.; Corradi, L.; Napoli, D.R.; Petrache, C.; Spolaore, P.; Bednarczyk, P.; Zhang, H.Q. (Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Legnaro, I-35020 Legnaro, Padova (Italy)); Beghini, S.; Montagnoli, G.; Mueller, L.; Scarlassara, F.; Segato, G.F.; Soramel, F. (Dipartimento di Fisica, Universita di Padova and Istituto Nazionle di Fisica Nucleare Sezione di Padova, I-35131, Padova (Italy)); Rowley, N. (Department of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom) Department of Physics, University of Surrey, Guildford GU2 5XH (United Kingdom))

    1995-02-06

    Fusion-evaporation cross sections for [sup 58]Ni+[sup 60]Ni have been measured with high accuracy in the energy range around the Coulomb barrier. The data yield an experimental distribution of fusion barriers'' around 13 MeV wide, which displays structure characteristic of strong phonon couplings with two large well resolved'' peaks, and a smaller peak at lower energies, which is essential for fitting the low-energy cross section. This is obtained only when the target and projectile double-phonon excitations are taken into account. This is the first time that such complex surface vibrations have been identified in a fusion experiment.

  12. Sanitary study of surface water and of the beach of a water sports and leisure complex.

    Science.gov (United States)

    Chabasse, D; Laine, P; Simitzis-Le-Flohic, A M; Martineau, B; el Hourch, M; Becaud, J P

    1986-06-01

    This report presents the parasitological, bacteriological, mycological and physicochemical data obtained from both surface water and beach sand of a lake used for water sports. These show that the lake is contaminated in both winter and spring by water which overflows from the River Maine, and is self-purified by a mechanism of 'lagunage'. In summer signs of pollution are at their lowest level although use of the complex is at its peak. Conversely, the amoebic flora, which is independent of the usual criteria of pollution, predominates in summer, and serves as a marker for the need for increased surveillance. The sand of the beaches does not appear to show any infectious hazard. Environmental pressure will doubtless change these data over a period of time, and it is planned to monitor this.

  13. Complex surface deformation of Akutan volcano, Alaska revealed from InSAR time series

    Science.gov (United States)

    Wang, Teng; DeGrandpre, Kimberly; Lu, Zhong; Freymueller, Jeffrey T.

    2018-02-01

    Akutan volcano is one of the most active volcanoes in the Aleutian arc. An intense swarm of volcano-tectonic earthquakes occurred across the island in 1996. Surface deformation after the 1996 earthquake sequence has been studied using Interferometric Synthetic Aperture Radar (InSAR), yet it is hard to determine the detailed temporal behavior and spatial extent of the deformation due to decorrelation and the sparse temporal sampling of SAR data. Atmospheric delay anomalies over Akutan volcano are also strong, bringing additional technical challenges. Here we present a time series InSAR analysis from 2003 to 2016 to reveal the surface deformation in more detail. Four tracks of Envisat data acquired from 2003 to 2010 and one track of TerraSAR-X data acquired from 2010 to 2016 are processed to produce high-resolution surface deformation, with a focus on studying two transient episodes of inflation in 2008 and 2014. For the TerraSAR-X data, the atmospheric delay is estimated and removed using the common-master stacking method. These derived deformation maps show a consistently uplifting area on the northeastern flank of the volcano. From the TerraSAR-X data, we quantify the velocity of the subsidence inside the caldera to be as high as 10 mm/year, and identify another subsidence area near the ground cracks created during the 1996 swarm.

  14. Natural and Anthropogenic Source of Heavy Metals Pollution in the Soil Samples of an Industrial Complex; a Case Study

    Directory of Open Access Journals (Sweden)

    Maryam Mohammadi Roozbahani

    2015-06-01

    Full Text Available Background: Soil serves as a major reservoir for contaminants as it can bind to various chemicals. The aim of this study was to evaluate the levels of some metals (Cd, Cu, Fe and V in soil samples collected from different stations of Ahvaz Industrial Complex II to determine the natural and anthropogenic contribution of metal in the soil. Methods: This was an experimental study that carried out in 2013. Soil samples were obtained from 9 stations and were subjected to bulk digestion and chemical partitioning. Concentrations of Cd, Cu, Fe and V in soil were determined by ICP-OES. Contaminant factor (CF and geo-accumulation index (I-geo were used to evaluate the soil pollution in the samples. ANOVA, Duncan Multiple Range and Pearson correlation coefficient matrix tests was used to analyze the data. Results: According to I-geo results, the soil samples of the Ahvaz Industrial Complex II could be classified as strongly to very strongly pollute for Cd and it was unpolluted to moderately pollute for Cu, Fe and V. The amount of anthropogenic pollution was more than that of natural sources and the anthropogenic order of metals pollution was Fe (88%> Cu (83%> Cd (75%> V (61%. Conclusion: Metals concentrations are the highest at a distance of 300m from the pollution source. V, Cu and Cd pollutants are probably originated from oil industries.

  15. Adaptation of G-TAG Software for Validating Touch-and-Go Comet Surface Sampling Design Methodology

    Science.gov (United States)

    Mandic, Milan; Acikmese, Behcet; Blackmore, Lars

    2011-01-01

    The G-TAG software tool was developed under the R&TD on Integrated Autonomous Guidance, Navigation, and Control for Comet Sample Return, and represents a novel, multi-body dynamics simulation software tool for studying TAG sampling. The G-TAG multi-body simulation tool provides a simulation environment in which a Touch-and-Go (TAG) sampling event can be extensively tested. TAG sampling requires the spacecraft to descend to the surface, contact the surface with a sampling collection device, and then to ascend to a safe altitude. The TAG event lasts only a few seconds but is mission-critical with potentially high risk. Consequently, there is a need for the TAG event to be well characterized and studied by simulation and analysis in order for the proposal teams to converge on a reliable spacecraft design. This adaptation of the G-TAG tool was developed to support the Comet Odyssey proposal effort, and is specifically focused to address comet sample return missions. In this application, the spacecraft descends to and samples from the surface of a comet. Performance of the spacecraft during TAG is assessed based on survivability and sample collection performance. For the adaptation of the G-TAG simulation tool to comet scenarios, models are developed that accurately describe the properties of the spacecraft, approach trajectories, and descent velocities, as well as the models of the external forces and torques acting on the spacecraft. The adapted models of the spacecraft, descent profiles, and external sampling forces/torques were more sophisticated and customized for comets than those available in the basic G-TAG simulation tool. Scenarios implemented include the study of variations in requirements, spacecraft design (size, locations, etc. of the spacecraft components), and the environment (surface properties, slope, disturbances, etc.). The simulations, along with their visual representations using G-View, contributed to the Comet Odyssey New Frontiers proposal

  16. Data Validation Package October 2015 Groundwater and Surface Water Sampling at the Monticello, Utah, Processing Site January 2016

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Jason [U.S. Dept. of Energy, Washington, DC (United States). Office of Legacy Management; Smith, Fred [Navarro Research and Engineering, Inc., Oak Ridge, TN (United States)

    2016-01-21

    Sampling Period: October 12–14, 2015. This semiannual event includes sampling groundwater and surface water at the Monticello Mill Tailings Site. Sampling and analyses were conducted as specified in the 2004 Monticello Mill Tailings Site Operable Unit III Post-Record of Decision Monitoring Plan, Draft Final and Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated). Samples were collected from 52 of 61 planned locations (15 of 17 former mill site wells, 17 of 18 downgradient wells, 9 of 9 downgradient permeable reactive barrier wells, 2 of 7 seeps and wetlands, and 9 of 10 surface water locations). Locations MW00-07, Seep 1, Seep 2, Seep 3, Seep 5, Seep 6, SW00-01, T01-13, and T01-19 were not sampled because of insufficient water availability. All samples were filtered as specified in the monitoring plan. Duplicate samples were collected from surface water location W3-04 and from monitoring wells 82-08, 92-09, and 92-10. Water levels were measured at all but one sampled well and an additional set of wells. The contaminants of concern (COCs) for the Monticello Mill Tailings Site are arsenic, manganese, molybdenum, nitrate + nitrite as nitrogen (nitrate + nitrite as N), selenium, uranium, and vanadium. Time-concentration graphs of the COCs for all groundwater and surface water locations are included in this report. Locations with COCs that exceeded remediation goals are listed.

  17. Solid-Phase Extraction Strategies to Surmount Body Fluid Sample Complexity in High-Throughput Mass Spectrometry-Based Proteomics

    Directory of Open Access Journals (Sweden)

    Marco R. Bladergroen

    2015-01-01

    Full Text Available For large-scale and standardized applications in mass spectrometry- (MS- based proteomics automation of each step is essential. Here we present high-throughput sample preparation solutions for balancing the speed of current MS-acquisitions and the time needed for analytical workup of body fluids. The discussed workflows reduce body fluid sample complexity and apply for both bottom-up proteomics experiments and top-down protein characterization approaches. Various sample preparation methods that involve solid-phase extraction (SPE including affinity enrichment strategies have been automated. Obtained peptide and protein fractions can be mass analyzed by direct infusion into an electrospray ionization (ESI source or by means of matrix-assisted laser desorption ionization (MALDI without further need of time-consuming liquid chromatography (LC separations.

  18. Development of a modularized and sectioned micromold system for microinjection molding of plastic microstructured surfaces with complex features

    Science.gov (United States)

    Lee, Bong-Kee; Kwon, Tai Hun

    2010-12-01

    In this study, a novel modularized and sectioned micromold system (MSMS) is proposed and developed for the replication of various plastic microstructured surfaces with complex features. The developed MSMS consists of sectioned micromold modules (SMMs), each of which has unique cross-sectional microfeatures on one surface. Together, these form the entire micromold surface. After multiple SMMs are precisely prepared, the final MSMS for a micromolding application can be efficiently constructed in various combinations by assembling several SMMs. In order to exemplify the developed MSMS, three prototypes of microstructured surfaces with complex microscale features were realized. These include (i) a complex microstructured surface, (ii) multi-level microstructured surface and (iii) oblique microstructured surface. The SMMs for each case were precisely manufactured using deep x-ray lithography and nickel electroforming. The MSMS for the replication of the microstructured surfaces was then obtained by assembling the fabricated SMMs. Finally, three kinds of prototypes were replicated with a microinjection molding process utilizing the constructed MSMS, verifying the usefulness of the present micromold system in various applications such as the fabrication of functional surfaces for optical, microfluidic and biomedical microsystems.

  19. Data Validation Package - June 2016 Groundwater and Surface Water Sampling at the Green River, Utah, Disposal Site

    Energy Technology Data Exchange (ETDEWEB)

    Linard, Joshua [USDOE Office of Legacy Management, Washington, DC (United States); Price, Jeffrey [Navarro Research and Engineering, Inc., Las Vegas, NV (United States)

    2016-10-10

    This event included annual sampling of groundwater and surface water locations at the Green River, Utah, Disposal Site. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for US. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lrnldownloads/sampling-and- analysis-plan-us-department-energy-office-legacy-management-sites). Samples were collected from 15 monitoring wells and two surface locations at the disposal site as specified in the draft 2011 Ground Water Compliance Action Plan for the Green River, Utah, Disposal Site. Planned monitoring locations are shown in Attachment 1, Sampling and Analysis Work Order. A duplicate sample was collected from location 0179. One equipment blank was collected during this sampling event. Water levels were measured at all monitoring wells that were sampled. See Attachment 2, Trip Reports for additional details. The analytical data and associated qualifiers can be viewed in environmental database reports and are also available for viewing with dynamic mapping via the GEMS (Geospatial Environmental Mapping System) website at http://gems.lm.doe.gov/#. No issues were identified during the data validation process that requires additional action or follow-up.

  20. April 2012 Groundwater and Surface Water Sampling at the Salmon, Mississippi, Site (Data Validation Package)

    Energy Technology Data Exchange (ETDEWEB)

    Duray, Jack [S.M. Stoller Corporation, Broomfield, CO (United States)

    2012-10-12

    Sampling and analysis were conducted on April 16-19, 2012, as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office Of Legacy Management Sites (LMS/PLN/S04351, continually updated). Duplicate samples were collected from locations SA1-1-H, HMH-5R, SA3-4-H, SA1-2-H, Pond W of GZ, and SA5-4-4. One trip blank was collected during this sampling event.

  1. Effect of glutamic acid on copper sorption onto kaolinite - Batch experiments and surface complexation modeling.

    Science.gov (United States)

    Karimzadeh, Lotfollah; Barthen, Robert; Stockmann, Madlen; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna

    2017-07-01

    High carbonate content of the European Kupferschiefer ore deposits is a challenge for acid copper leaching (pH ≤ 2). Therefore investigating the mobility behavior of Cu(II) under conditions related to an alternative, neutrophil biohydrometallurgical Cu(II) leaching approach is of interest. As glutamic acid (Glu) might be present as a component in the growth media, we studied its effects on the adsorption of Cu(II) onto kaolinite. The binary and ternary batch sorption measurements of Cu(II) and Glu onto kaolinite were performed in the presence of 10 mM NaClO 4 as background electrolyte and at a pH range from 4 to 9. Sorption experiments were modeled by the charge-distribution multi-site ion complexation (CD-MUSIC) model by using single sorption site (≡SOH) and monodentate surface complexation reactions. Glu sorption on kaolinite is weak (copper mobility. The results of isotherms show that Cu(II)-Glu sorption onto kaolinite mimics the Freundlich model. The proposed CD-MUSIC model provides a close fit to the experimental data and predicts the sorption of Cu(II), Cu(II)-Glu and Glu onto kaolinite as well as the effect of Glu on Cu(II) mobility. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Rapid screening for Mycobacterium tuberculosis complex in clinical elephant trunk wash samples.

    Science.gov (United States)

    Magnuson, Roberta J; Linke, Lyndsey M; Isaza, Ramiro; Salman, Mo D

    2017-06-01

    Mycobacterium tuberculosis can infect and be transmitted between elephants and humans. In elephants, the 'gold standard' reference test for detection of tuberculosis is culture, which takes a minimum of eight weeks for results and has limited sensitivity. A screening test that is rapid, easily implemented, and accurate is needed to aid in diagnosis of tuberculosis in elephants. Ninety-nine clinical trunk wash samples obtained from 33 elephants were utilized to validate three molecular extraction techniques followed by a polymerase chain reaction for detection of M. tuberculosis. Diagnostic sensitivity and specificity were estimated compared to culture. Kappa coefficients were determined between molecular results and various culture categories and serological test results. An internal amplification control was developed and assessed to monitor for PCR inhibition. One molecular test (the Column method) outperformed the other two, with diagnostic sensitivity and kappa agreement estimates of 100% (CI 57-100) and 0.46 (CI 0.2-0.74), respectively, compared to culture alone. The percentage of molecular-positive/culture-negative samples was 8.4% overall. The molecular extraction technique followed by PCR provides a much-needed rapid screening tool for detection of tuberculosis in elephants. Immediate procedures can be implemented to further assess PCR-positive animals and provide personnel biosecurity. While a positive result is not a definitive test for elephant tuberculosis, the molecular test results can be used to support current diagnostic procedures applied by veterinarians for treatment decisions to prevent the spread of tuberculosis in elephants. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Levels and complexity of IgA antibody against oral bacteria in samples of human colostrum.

    Science.gov (United States)

    Petrechen, L N; Zago, F H; Sesso, M L T; Bertoldo, B B; Silva, C B; Azevedo, K P; de Lima Pereira, S A; Geraldo-Martins, V R; Ferriani, V P L; Nogueira, R D

    2015-01-01

    Streptococcus mutans (SM) have three main virulence antigens: glucan binding protein B (gbpB), glucosyltransferase (Gtf) and antigens I/II (Ag I/II) envolved in the capacity of those bacteria to adhere and accumulate in the dental biofilm. Also, the glycosyltransferases 153 kDa of Streptococcus gordonii (SGO) and 170kDa of Streptococcus sanguinis (SSA) were important antigens associated with the accumulation of those bacterias. Streptococcus mitis (SMI) present IgA1 protease of 202 kDa. We investigated the specificity and levels IgA against those antigens of virulence in samples of human colostrum. This study involved 77 samples of colostrum that were analyzed for levels of immunoglobulian A, M and G by Elisa. The specificity of IgA against extracts of SM and initials colonizators (SSA, SMI, SGO) were analyzed by the Western blot. The mean concentration of IgA was 2850.2 (±2567.2) mg/100 mL followed by IgM and IgG (respectively 321.8±90.3 and 88.3±51.5), statistically different (pbacteria antigens and theirs virulence antigens. To SM, the GbpB was significantly lower detected than others antigens of SM (p0.4). So, the breast milk from first hours after birth presented significant levels of IgA specific against important virulence of antigens those oral streptococci, which can disrupt the installation and accumulation process of these microorganisms in the oral cavity. Copyright © 2014 Elsevier GmbH. All rights reserved.

  4. Interfacial phenomena at a surface of individual and complex fumed nanooxides.

    Science.gov (United States)

    Gun'ko, V M; Turov, V V; Zarko, V I; Goncharuk, O V; Pakhlov, E M; Skubiszewska-Zięba, J; Blitz, J P

    2016-09-01

    Investigations of interfacial and temperature behaviors of nonpolar and polar adsorbates interacting with individual and complex fumed metal or metalloid oxides (FMO), initial and subjected to various treatments or chemical functionalization and compared to such porous adsorbents as silica gels, precipitated silica, mesoporous ordered silicas, filled polymeric composites, were analyzed. Complex nanooxides include core-shell nanoparticles, CSNP (50-200nm in size) with titania or alumina cores and silica or alumina shells in contrast to simple and smaller nanoparticles of individual FMO. CSNP could be destroyed under high-pressure cryogelation (HPCG) or mechanochemical activation (MCA). These treatments affect the structure of aggregates of nanoparticles and agglomerates of aggregates, resulting in their becoming more compacted. The analysis shows that complex FMO could be more sensitive to external actions than simple nanooxides such as fumed silica. Any treatment of 'soft' FMO affects the interfacial and temperature behaviors of polar and nonpolar adsorbates. Rearrangement of secondary particles and surface functionalization affects the freezing-melting point depression of adsorbates. For some adsorbates, open hysteresis loops became readily apparent in adsorption-desorption isotherms. Clustering of adsorbates bound in textural pores in aggregates of nanoparticles (i.e., voids between nanoparticles in secondary structures) causes reduced changes in enthalpy during phase transitions (freezing, fusion, evaporation). Freezing point depression and melting point elevation cause significant hysteresis freezing-melting effects for adsorbates bound to FMO in the textural pores. Relaxation phenomena for both low- and high-molecular weight adsorbates or filled polymeric composites are affected by the morphology of primary particles, structural organization of secondary particles of differently treated or functionalized FMO, content of adsorbates, co-adsorption order, and

  5. Catalysis on microstructured surfaces: Pattern formation during CO oxidation in complex Pt domains

    Science.gov (United States)

    Graham, M. D.; Bär, M.; Kevrekidis, I. G.; Asakura, K.; Lauterbach, J.; Rotermund, H.-H.; Ertl, G.

    1995-07-01

    The exploration of pattern formation by reaction-diffusion systems in complex bounded domains has begun only recently. While theoretical and numerical information points to a strong interaction between patterns and boundaries, experiments are rare and for heterogeneous catalytic reactions practically nonexistent. By constructing (using microlithography) catalytic surfaces of arbitrary shape and size, we are able to study this interaction for the catalytic oxidation of CO on Pt(110). Experiments along these lines shed light on issues such as anisotropic diffusion and the behavior of individual defects. In addition, certain geometries give rise to patterns that have not been observed on the untreated catalyst and bring to light surface mechanisms that have no analog in homogeneous reaction-diffusion systems. Simple domains of controlled size constitute paradigms that make the comparisons between theory and experiment more fruitful, as we demonstrate through modeling and simulation of such examples. This approach opens the way for systematically probing certain aspects of pattern formation unique to heterogeneous catalysis.

  6. [Role of polymer complexes in the formation of biofilms by corrosive bacteria on steel surfaces].

    Science.gov (United States)

    Purish, L M; Asaulenko, L G; Abdulina, D R; Vasil'ev, V N; Iutinskaia, G A

    2012-01-01

    The composition of exopolymer complexes (EPCs), synthesized by the monocultures Desulfovibrio sp. 10, Bacillus subtilis 36, and Pseudomonas aeruginosa 27 and by microbial associations involved in the corrosion of metal surfaces has been studied. An analysis of the monosaccharide composition of carbohydrate components, as well as the fatty acid composition of the lipid part of EPCs, was carried out by gas-liquid chromatography (GLC). It was found that bacteria in biofilms synthesized polymers; this process was dominated by glucose, while the growth of bacteria in a suspension was marked by a high rhamnose content. Hexouronic acids and hexosamine have been revealed as a part of B. subtilis 36 and P. aeruginosa 27 EPCs. Qualitative differences were revealed in the fatty acid composition ofexopolymers in biofilms and in a bacterial suspension. It was shown that the transition to a biofilm form of growth led to an increase in the unsaturation degree of fatty acids in the exopolymers of associative cultures. The results can be used to develop methods to control microbial corrosion of metal surfaces.

  7. Petroleum-collecting and dispersing complexes based on oleic acid and nitrogenous compounds as surface-active agents for removing thin petroleum films from water surface.

    Science.gov (United States)

    Asadov, Ziyafaddin H; Tantawy, Ahmed H; Zarbaliyeva, Ilhama A; Rahimov, Ravan A

    2012-01-01

    Petroleum-collecting and dispersing complexes were synthesized on the basis of oleic acid and nitrogen-containing compounds. Surface-active properties (interfacial tension) of the obtained complexes were investigated by stalagmometric method. Petroleum-collecting and dispersing properties of the oleic acid complexes in diluted (5% wt. water or alcoholic solution) and undiluted form have been studied in waters of varying salinity (distilled, fresh and sea waters). Some of physico-chemical indices of the prepared compounds such as solubility, acid and amine numbers as well as electrical conductivity have been determined. The ability of oleic acid complex with ethylenediamine as petro-collecting and dispersing agent towards different types of petroleum has been studied. The influence of thickness and "age" of the petroleum slick on collecting and dispersing capacity of this complex has been clarified. Surface properties studied included critical micelle concentration (CMC), maximum surface excess (Γ(max)), and minimum surface area (A(min)). Free energies of micellization (ΔG°(mic)) and adsorption (ΔG°(ads)) were calculated.

  8. Development of a full automation solid phase microextraction method for investigating the partition coefficient of organic pollutant in complex sample.

    Science.gov (United States)

    Jiang, Ruifen; Lin, Wei; Wen, Sijia; Zhu, Fang; Luan, Tiangang; Ouyang, Gangfeng

    2015-08-07

    A fully automated solid phase microextraction (SPME) depletion method was developed to study the partition coefficient of organic compound between complex matrix and water sample. The SPME depletion process was conducted by pre-loading the fiber with a specific amount of organic compounds from a proposed standard gas generation vial, and then desorbing the fiber into the targeted samples. Based on the proposed method, the partition coefficients (Kmatrix) of 4 polyaromatic hydrocarbons (PAHs) between humic acid (HA)/hydroxypropyl-β-cyclodextrin (β-HPCD) and aqueous sample were determined. The results showed that the logKmatrix of 4 PAHs with HA and β-HPCD ranged from 3.19 to 4.08, and 2.45 to 3.15, respectively. In addition, the logKmatrix values decreased about 0.12-0.27 log units for different PAHs for every 10°C increase in temperature. The effect of temperature on the partition coefficient followed van't Hoff plot, and the partition coefficient at any temperature can be predicted based on the plot. Furthermore, the proposed method was applied for the real biological fluid analysis. The partition coefficients of 6 PAHs between the complex matrices in the fetal bovine serum and water were determined, and compared to ones obtained from SPME extraction method. The result demonstrated that the proposed method can be applied to determine the sorption coefficients of hydrophobic compounds between complex matrix and water in a variety of samples. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. A rapid analytical method to quantify complex organohalogen contaminant mixtures in large samples of high lipid mammalian tissues.

    Science.gov (United States)

    Desforges, Jean-Pierre; Eulaers, Igor; Periard, Luke; Sonne, Christian; Dietz, Rune; Letcher, Robert J

    2017-06-01

    In vitro investigations of the health impact of individual chemical compounds have traditionally been used in risk assessments. However, humans and wildlife are exposed to a plethora of potentially harmful chemicals, including organohalogen contaminants (OHCs). An alternative exposure approach to individual or simple mixtures of synthetic OHCs is to isolate the complex mixture present in free-ranging wildlife, often non-destructively sampled from lipid rich adipose. High concentration stock volumes required for in vitro investigations do, however, pose a great analytical challenge to extract sufficient amounts of complex OHC cocktails. Here we describe a novel method to easily, rapidly and efficiently extract an environmentally accumulated and therefore relevant contaminant cocktail from large (10-50 g) marine mammal blubber samples. We demonstrate that lipid freeze-filtration with acetonitrile removes up to 97% of blubber lipids, with minimal effect on the efficiency of OHC recovery. Sample extracts after freeze-filtration were further processed to remove residual trace lipids via high-pressure gel permeation chromatography and solid phase extraction. Average recoveries of OHCs from triplicate analysis of killer whale (Orcinus orca), polar bear (Ursus maritimus) and pilot whale (Globicephala spp.) blubber standard reference material (NIST SRM-1945) ranged from 68 to 80%, 54-92% and 58-145%, respectively, for 13C-enriched internal standards of six polychlorinated biphenyl congeners, 16 organochlorine pesticides and four brominated flame retardants. This approach to rapidly generate OHC mixtures shows great potential for experimental exposures using complex contaminant mixtures, research or monitoring driven contaminant quantification in biological samples, as well as the untargeted identification of emerging contaminants. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Engineering yeast consortia for surface-display of complex cellulosome structures

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wilfred [University of Delaware

    2014-03-31

    As our society marches toward a more technologically advanced future, energy and environmental sustainability are some of the most challenging problems we face today. Biomass is one of the most abundant renewable-feedstock for sustainable production of biofuels. However, the main technological obstacle to more widespread uses of this resource is the lack of low-cost technologies to overcome the recalcitrant nature of the cellulosic structure, especially the hydrolysis step on highly ordered celluloses. In this proposal, we successfully engineered several efficient and inexpensive whole-cell biocatalysts in an effort to produce economically compatible and sustainable biofuels, namely cellulosic ethanol. Our approach was to display of a highly efficient cellulolytic enzyme complex, named cellulosome, on the surface of a historical ethanol producer Saccharomyces cerevisiae for the simultaneous and synergistic saccharification and fermentation of cellulose to ethanol. We first demonstrated the feasibility of assembling a mini-cellulosome by incubating E. coli lysates expressing three different cellulases. Resting cells displaying mini-cellulosomes produced 4-fold more ethanol from phosphoric acid-swollen cellulose (PASC) than cultures with only added enzymes. The flexibility to assemble the mini-cellulosome structure was further demonstrated using a synthetic yeast consortium through intracellular complementation. Direct ethanol production from PASC was demonstrated with resting cell cultures. To create a microorganism suitable for a more cost-effective process, called consolidated bioprocessing (CBP), a synthetic consortium capable of displaying mini-cellulosomes on the cell surface via intercellular complementation was created. To further improve the efficiency, a new adaptive strategy of employing anchoring and adaptor scaffoldins to amplify the number of enzymatic subunits was developed, resulting in the creation of an artificial tetravalent cellulosome on the

  11. Data Validation Package, December 2015, Groundwater and Surface Water Sampling at the Monument Valley, Arizona, Processing Site March 2016

    Energy Technology Data Exchange (ETDEWEB)

    Tyrrell, Evan [Navarro Research and Engineering, Inc., Oak Ridge, NV (United States); Denny, Angelita [USDOE Office of Legacy Management, Washington, DC (United States)

    2016-03-23

    Fifty-two groundwater samples and one surface water sample were collected at the Monument Valley, Arizona, Processing Site to monitor groundwater contaminants for evaluating the effectiveness of the proposed compliance strategy as specified in the 1999 Final Site Observational Work Plan for the UMTRA Project Site at Monument Valley, Arizona. Sampling and analyses were conducted as specified in the Sampling and Analysis Plan for U.S. Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lm/downloads/sampling-and-analysis-plan-us-department- energy-office-legacy-management-sites). Samples were collected for metals, anions, nitrate + nitrite as N, and ammonia as N analyses at all locations.

  12. A Miniaturized Variable Pressure Scanning Electron Microscope (MVP-SEM) for In-Situ Mars Surface Sample Analysis

    Science.gov (United States)

    Edmunson, J.; Gaskin, J. A.; Jerman, G. A.; Harvey, R. P.; Doloboff, I. J.; Neidholdt, E. L.

    2016-01-01

    The Miniaturized Variable Pressure Scanning Electron Microscope (MVP-SEM) project, funded by the NASA Planetary Instrument Concepts for the Advancement of Solar System Observations (PICASSO) Research Opportunities in Space and Earth Sciences (ROSES), will build upon previous miniaturized SEM designs and recent advancements in variable pressure SEM's to design and build a SEM to complete analyses of samples on the surface of Mars using the atmosphere as an imaging medium. This project is a collaboration between NASA Marshall Space Flight Center (MSFC), the Jet Propulsion Laboratory (JPL), electron gun and optics manufacturer Applied Physics Technologies, and small vacuum system manufacturer Creare. Dr. Ralph Harvery and environmental SEM (ESEM) inventor Dr. Gerry Danilatos serve as advisors to the team. Variable pressure SEMs allow for fine (nm-scale) resolution imaging and micron-scale chemical study of materials without sample preparation (e.g., carbon or gold coating). Charging of a sample is reduced or eliminated by the gas surrounding the sample. It is this property of ESEMs that make them ideal for locations where sample preparation is not yet feasible, such as the surface of Mars. In addition, the lack of sample preparation needed here will simplify the sample acquisition process and allow caching of the samples for future complementary payload use.

  13. FTRIFS biosensor based on double layer porous silicon as a LC detector for target molecule screening from complex samples.

    Science.gov (United States)

    Shang, Yunling; Zhao, Weijie; Xu, Erchao; Tong, Changlun; Wu, Jianmin

    2010-01-15

    Post-column identification of target compounds in complex samples is one of the major tasks in drug screening and discovery. In this work, we demonstrated that double layer porous silicon (PSi) attached with affinity ligand could serve as a sensing element for post-column detection of target molecule by Fourier transformed reflectometric interference spectroscopy (FTRIFS), in which trypsin and its inhibitor were used as the model probe-target system. The double layer porous silicon was prepared by electrical etching with a current density of 500 mA/cm(2), followed by 167 mA/cm(2). Optical measurements indicated that trypsin could infiltrate into the outer porous layer (porosity 83.6%), but was excluded by the bottom layer (porosity 52%). The outer layer, attached with trypsin by standard amino-silane and glutaraldehyde chemistry, could specifically bind with the trypsin inhibitor, acting as a sample channel, while the bottom layer served as a reference signal channel. The binding event between the attached trypsin and trypsin inhibitor samples could be detected by FTRIFS in real-time through monitoring the optical thickness change of the porous silicon layer. The baseline drift caused by sample matrix variation could be effectively eliminated by a signal correction method. Optical signals had a linear relationship with the concentration of trypsin inhibitor in the range of 10-200 ng mL(-1). The FTRIFS biosensor based on double layer porous silicon could be combined with a UV detector for screening the target molecule from complex component mixtures separated by a LC column. Using an LC-UV-FTRIFS system, a fraction containing a trypsin inhibitor could be separated from a soybean extract sample and identified in real-time. Copyright 2009 Elsevier B.V. All rights reserved.

  14. An AP endonuclease 1-DNA polymerase beta complex: theoretical prediction of interacting surfaces.

    Science.gov (United States)

    Abyzov, Alexej; Uzun, Alper; Strauss, Phyllis R; Ilyin, Valentin A

    2008-04-25

    Abasic (AP) sites in DNA arise through both endogenous and exogenous mechanisms. Since AP sites can prevent replication and transcription, the cell contains systems for their identification and repair. AP endonuclease (APEX1) cleaves the phosphodiester backbone 5' to the AP site. The cleavage, a key step in the base excision repair pathway, is followed by nucleotide insertion and removal of the downstream deoxyribose moiety, performed most often by DNA polymerase beta (pol-beta). While yeast two-hybrid studies and electrophoretic mobility shift assays provide evidence for interaction of APEX1 and pol-beta, the specifics remain obscure. We describe a theoretical study designed to predict detailed interacting surfaces between APEX1 and pol-beta based on published co-crystal structures of each enzyme bound to DNA. Several potentially interacting complexes were identified by sliding the protein molecules along DNA: two with pol-beta located downstream of APEX1 (3' to the damaged site) and three with pol-beta located upstream of APEX1 (5' to the damaged site). Molecular dynamics (MD) simulations, ensuring geometrical complementarity of interfaces, enabled us to predict interacting residues and calculate binding energies, which in two cases were sufficient (approximately -10.0 kcal/mol) to form a stable complex and in one case a weakly interacting complex. Analysis of interface behavior during MD simulation and visual inspection of interfaces allowed us to conclude that complexes with pol-beta at the 3'-side of APEX1 are those most likely to occur in vivo. Additional multiple sequence analyses of APEX1 and pol-beta in related organisms identified a set of correlated mutations of specific residues at the predicted interfaces. Based on these results, we propose that pol-beta in the open or closed conformation interacts and makes a stable interface with APEX1 bound to a cleaved abasic site on the 3' side. The method described here can be used for analysis in any DNA

  15. An AP endonuclease 1-DNA polymerase beta complex: theoretical prediction of interacting surfaces.

    Directory of Open Access Journals (Sweden)

    Alexej Abyzov

    2008-04-01

    Full Text Available Abasic (AP sites in DNA arise through both endogenous and exogenous mechanisms. Since AP sites can prevent replication and transcription, the cell contains systems for their identification and repair. AP endonuclease (APEX1 cleaves the phosphodiester backbone 5' to the AP site. The cleavage, a key step in the base excision repair pathway, is followed by nucleotide insertion and removal of the downstream deoxyribose moiety, performed most often by DNA polymerase beta (pol-beta. While yeast two-hybrid studies and electrophoretic mobility shift assays provide evidence for interaction of APEX1 and pol-beta, the specifics remain obscure. We describe a theoretical study designed to predict detailed interacting surfaces between APEX1 and pol-beta based on published co-crystal structures of each enzyme bound to DNA. Several potentially interacting complexes were identified by sliding the protein molecules along DNA: two with pol-beta located downstream of APEX1 (3' to the damaged site and three with pol-beta located upstream of APEX1 (5' to the damaged site. Molecular dynamics (MD simulations, ensuring geometrical complementarity of interfaces, enabled us to predict interacting residues and calculate binding energies, which in two cases were sufficient (approximately -10.0 kcal/mol to form a stable complex and in one case a weakly interacting complex. Analysis of interface behavior during MD simulation and visual inspection of interfaces allowed us to conclude that complexes with pol-beta at the 3'-side of APEX1 are those most likely to occur in vivo. Additional multiple sequence analyses of APEX1 and pol-beta in related organisms identified a set of correlated mutations of specific residues at the predicted interfaces. Based on these results, we propose that pol-beta in the open or closed conformation interacts and makes a stable interface with APEX1 bound to a cleaved abasic site on the 3' side. The method described here can be used for analysis in

  16. Evaluating Complex Mixtures in the Zebrafish Embryo by Reconstituting Field Water Samples: A Metal Pollution Case Study

    Directory of Open Access Journals (Sweden)

    Ellen D. G. Michiels

    2017-03-01

    Full Text Available Accurately assessing the toxicity of complex, environmentally relevant mixtures remains an important challenge in ecotoxicology. The goal was to identify biological effects after exposure to environmental water samples and to determine whether the observed effects could be explained by the waterborne metal mixture found in the samples. Zebrafish embryos were exposed to water samples of five different sites originating from two Flemish (Mol and Olen, Belgium metal contaminated streams: “Scheppelijke Nete” (SN and “Kneutersloop” (K, and a ditch (D, which is the contamination source of SN. Trace metal concentrations, and Na, K, Mg and Ca concentrations were measured using ICP-MS and were used to reconstitute site-specific water samples. We assessed whether the effects that were observed after exposure to environmental samples could be explained by metal mixture toxicity under standardized laboratory conditions. Exposure to “D” or “reconstituted D” water caused 100% mortality. SN and reconstituted SN water caused similar effects on hatching, swim bladder inflation, growth and swimming activity. A canonical discriminant analysis confirmed a high similarity between both exposure scenarios, indicating that the observed toxicity was indeed primarily caused by metals. The applied workflow could be a valuable approach to evaluate mixture toxicity that limits time and costs while maintaining biological relevance.

  17. Evaluating Complex Mixtures in the Zebrafish Embryo by Reconstituting Field Water Samples: A Metal Pollution Case Study.

    Science.gov (United States)

    Michiels, Ellen D G; Vergauwen, Lucia; Hagenaars, An; Fransen, Erik; Dongen, Stefan Van; Van Cruchten, Steven J; Bervoets, Lieven; Knapen, Dries

    2017-03-02

    Accurately assessing the toxicity of complex, environmentally relevant mixtures remains an important challenge in ecotoxicology. The goal was to identify biological effects after exposure to environmental water samples and to determine whether the observed effects could be explained by the waterborne metal mixture found in the samples. Zebrafish embryos were exposed to water samples of five different sites originating from two Flemish (Mol and Olen, Belgium) metal contaminated streams: "Scheppelijke Nete" (SN) and "Kneutersloop" (K), and a ditch (D), which is the contamination source of SN. Trace metal concentrations, and Na, K, Mg and Ca concentrations were measured using ICP-MS and were used to reconstitute site-specific water samples. We assessed whether the effects that were observed after exposure to environmental samples could be explained by metal mixture toxicity under standardized laboratory conditions. Exposure to "D" or "reconstituted D" water caused 100% mortality. SN and reconstituted SN water caused similar effects on hatching, swim bladder inflation, growth and swimming activity. A canonical discriminant analysis confirmed a high similarity between both exposure scenarios, indicating that the observed toxicity was indeed primarily caused by metals. The applied workflow could be a valuable approach to evaluate mixture toxicity that limits time and costs while maintaining biological relevance.

  18. Velvet pad surface sampling of anaerobic and aerobic bacteria: an in vitro laboratory model.

    OpenAIRE

    Raahave, D; Friis-Møller, A

    1982-01-01

    Velvet pads have been evaluated in an experimental, laboratory model, simulating intraoperative sampling of Staphylococcus epidermis, Escherichia coli and Bacteroides fragilis. After sampling, the pad was placed in a transport medium and kept in an anaerobic atmosphere, before being shaken and rinsed, followed by anaerobic and aerobic culture. This technique permitted quantitatively high recoveries of the test bacteria. Velvet pad sampling could be a measure to determine the density of aerobi...

  19. Temporal Sampling of White Band Disease Infected Corals Reveals Complex and Dynamic Bacterial Communities

    Science.gov (United States)

    Gignoux-Wolfsohn, S.; Vollmer, S. V.; Aronson, F. M.

    2016-02-01

    White band disease (WBD) is a coral disease that is currently decimating populations of the endangered staghorn coral, Acropora cervicornis and elkhorn coral, A. palmata across the Caribbean. Since it was first reported in 1979, WBD has killed 95% of these critical reef-building Caribbean corals. WBD is infectious; it can be transmitted through the water column or by a corallivorous snail. While previous research shows that WBD is likely caused by bacteria, identification of a specific pathogen or pathogens has remained elusive. Much of the difficulty of understanding the etiology of the disease comes from a lack of information about how existing bacterial communities respond to disease and separating initial from secondary colonizers. In order to address this lack of information, we performed a fully-crossed tank infection experiment. We exposed healthy corals from two different sites to disease and healthy (control) homogenates from both sites, replicating genotype across tanks. We sampled every coral at three time points: before inoculation with the homogenate, after inoculation, and when the coral showed signs of disease. We then performed 16S rRNA gene sequencing on the Illumina HiSeq 2000. We saw significant differences between time points and disease state. Interestingly, at the first time point (time one) we observed differences between genotypes: every fragment from some genotypes was dominated by Endozoicomonas, while other genotypes were not dominated by one family. At time two we saw an increase in abundance of Alteromonadaceae and Flavobacteriaceae in all corals, and a larger increase in disease-exposed corals. At time three, we saw another increase in Flavobacteriaceae abundance in diseased corals, as well as an introduction of Francisella to diseased corals. While Flavobacteriaceae and Francisella were proposed as potential pathogens, their increase at time three suggests they may be secondary colonizers or opportunists. In genotypes that were

  20. Antibiotic resistance patterns of Escherichia coli strains isolated from surface water and groundwater samples in a pig production area

    Directory of Open Access Journals (Sweden)

    Roger Neto Schneider

    2009-09-01

    Full Text Available The use of antibiotics, so excessive and indiscriminate in intensive animal production, has triggered an increase in the number of resistant microorganisms which can be transported to aquatic environments. The aim of this study was to determine the profile of the antimicrobial resistance of samples of Escherichia coli isolated from groundwater and surface water in a region of pig breeding. Through the test of antimicrobial susceptibility, we analyzed 205 strains of E. coli. A high rate of resistance to cefaclor was observed, both in surface water (51.9% and groundwater (62.9%, while all samples were sensitive to amikacin. The percentages of multi-resistant samples were 25.96% and 26.73% in surface water and groundwater, respectively, while 19.23% and 13.86% were sensitive to all antibiotics tested. It was determined that the rate of multiple antibiotic resistance (MAR was 0.164 for surface water and 0.184 for groundwater. No significant differences were found in the profile of the antimicrobial resistance in strains of E. coli isolated in surface water and groundwater, but the index MAR calculated in certain points of groundwater may offer a potential risk of transmission of resistant genes.

  1. An improved thin-layer chromatography/mass spectrometry coupling using a surface sampling probe electrospray ion trap system

    Energy Technology Data Exchange (ETDEWEB)

    Ford, Michael J [ORNL; Van Berkel, Gary J [ORNL

    2004-01-01

    A combined surface sampling probe/electrospray emitter coupled with an ion trap mass spectrometer was used for the direct read out of unmodified reversed-phase C18 thin-layer chromatography (TLC) plates. The operation of the surface sampling electrospray ionization interface in positive and negative ionization modes was demonstrated through the direct analysis of TLC plates on which a commercial test mix comprised of four dye compounds viz., rhodamine B, fluorescein, naphthol blue black, and fast green FCF, and an extract of the caffeine-containing plant Ilex vomitoria, were spotted and developed. Acquisition of full-scan mass spectra and automated collection of MS/MS product ion spectra while scanning a development lane along the surface of a TLC plate demonstrated the advantages of using an ion trap in this combination. Details of the sampling system, benefits of analyzing a developed lane in both positive ion and negative ion modes, levels of detection while surface scanning, surface scan speed effects, and the utility of three-dimensional data display, are also discussed.

  2. Using Paraffin PCM, Cryogel and TEC to Maintain Comet Surface Sample Cold from Earth Approach Through Retrieval

    Science.gov (United States)

    Choi, Michael K.

    2017-01-01

    An innovative thermal design concept to maintain comet surface samples cold (for example, 263 degrees Kelvin, 243 degrees Kelvin or 223 degrees Kelvin) from Earth approach through retrieval is presented. It uses paraffin phase change material (PCM), Cryogel insulation and thermoelectric cooler (TEC), which are commercially available.

  3. Complexity

    Indian Academy of Sciences (India)

    Rahul Pandit

    2008-10-31

    Oct 31, 2008 ... ”The more complex a thing is, the more you can talk about it.” - attributed to Giorgio Parisi. ▻ ”C'est magnifique, mais ce n'est pas de la science.” (It is magnificent, but not all of it is science.) - attributed ... Earliest examples: theoretical computer science, algorithmic complexity, etc. ▻ Rapid progress after the ...

  4. Towards Plant Species Identification in Complex Samples: A Bioinformatics Pipeline for the Identification of Novel Nuclear Barcode Candidates.

    Science.gov (United States)

    Angers-Loustau, Alexandre; Petrillo, Mauro; Paracchini, Valentina; Kagkli, Dafni M; Rischitor, Patricia E; Puertas Gallardo, Antonio; Patak, Alex; Querci, Maddalena; Kreysa, Joachim

    2016-01-01

    Monitoring of the food chain to fight fraud and protect consumer health relies on the availability of methods to correctly identify the species present in samples, for which DNA barcoding is a promising candidate. The nuclear genome is a rich potential source of barcode targets, but has been relatively unexploited until now. Here, we show the development and use of a bioinformatics pipeline that processes available genome sequences to automatically screen large numbers of input candidates, identifies novel nuclear barcode targets and designs associated primer pairs, according to a specific set of requirements. We applied this pipeline to identify novel barcodes for plant species, a kingdom for which the currently available solutions are known to be insufficient. We tested one of the identified primer pairs and show its capability to correctly identify the plant species in simple and complex samples, validating the output of our approach.

  5. Towards Plant Species Identification in Complex Samples: A Bioinformatics Pipeline for the Identification of Novel Nuclear Barcode Candidates.

    Directory of Open Access Journals (Sweden)

    Alexandre Angers-Loustau

    Full Text Available Monitoring of the food chain to fight fraud and protect consumer health relies on the availability of methods to correctly identify the species present in samples, for which DNA barcoding is a promising candidate. The nuclear genome is a rich potential source of barcode targets, but has been relatively unexploited until now. Here, we show the development and use of a bioinformatics pipeline that processes available genome sequences to automatically screen large numbers of input candidates, identifies novel nuclear barcode targets and designs associated primer pairs, according to a specific set of requirements. We applied this pipeline to identify novel barcodes for plant species, a kingdom for which the currently available solutions are known to be insufficient. We tested one of the identified primer pairs and show its capability to correctly identify the plant species in simple and complex samples, validating the output of our approach.

  6. Self-Aspirated Atmospheric Pressure Chemical Ionization Source for Direct Sampling of Analytes on Surfaces and in Liquid Solutions

    Energy Technology Data Exchange (ETDEWEB)

    Asano, Keiji G [ORNL; Ford, Michael J [ORNL; Tomkins, Bruce A [ORNL; Van Berkel, Gary J [ORNL

    2005-01-01

    A self-aspirating heated nebulizer probe is described and demonstrated for use in the direct analysis of analytes on surfaces and in liquid samples by atmospheric pressure chemical ionization (APCI) mass spectrometry. Functionality and performance of the probe as a self-aspirating APCI source is demonstrated using reserpine and progesterone as test compounds. The utility of the probe to sample analytes directly from surfaces was demonstrated first by scanning development lanes of a reversed-phase thin-layer chromatography plate in which a three-component dye mixture, viz., Fat Red 7B, Solvent Green 3, and Solvent Blue 35, was spotted and the components were separated. Development lanes were scanned by the sampling probe operated under computer control (x, y plane) while full-scan mass spectra were recorded using a quadrupole ion trap mass spectrometer. In addition, the ability to sample the surface of pharmaceutical tablets (viz., Extra Strength Tylenol(reg. sign) and Evista(reg. sign) tablets) and to detect the active ingredients (acetaminophen and raloxifene, respectively) selectively was demonstrated using tandem mass spectrometry (MS/MS). Finally, the capability to sample analyte solutions from the wells of a 384-well microtiter plate and to perform quantitative analyses using MS/MS detection was illustrated with cotinine standards spiked with cotinine-d{sub 3} as an internal standard.

  7. A complex magnetic structure of ultrathin Fe films on Rh (001) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Takada, Masaki [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Lana Gastelois, Pedro [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Servico de Nanotecnologia, Centro de Desenvolvimento da Tecnologia Nuclear, 31270-901 BeloHorizonte, MG (Brazil); Przybylski, Marek, E-mail: mprzybyl@mpi-halle.de [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, 30-059 Krakow (Poland); Kirschner, Juergen [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany); Naturwissenschaftliche Fakultaet II, Martin-Luther-Universitaet Halle-Wittenberg, 06120 Halle (Germany)

    2013-03-15

    We conducted a structural and magnetic analysis of ultrathin Fe films on Rh (001) surfaces by using low electron energy diffraction (LEED), magneto-optical Kerr effects (MOKE) and spin-polarized scanning tunneling microscopy (SP-STM). The films in the investigated thickness range up to 6 monolayers (ML) are pseudomorphic to the Rh (001) substrate. While Fe films thinner than 3 ML grow layer-by-layer at room temperature (RT), Fe films thicker than 4 ML form islands. 1 ML Fe films do not show any hysteresis loops even at low temperature. Polar hysteresis loops for the 2 ML and 3 ML thick films appear at low temperatures. When 1 ML thick Fe films were studied by Cr- and Fe-coated W tips, a (2 Multiplication-Sign 3) and stripe structures were observed, respectively. The structures originate from a complex magnetic structure of 1 ML Fe. Based on the SP-STM results we propose a spin configuration model of a 1 ML Fe film. - Highlights: Black-Right-Pointing-Pointer We studied structural and magnetic properties of Fe films grown on an Rh (001). Black-Right-Pointing-Pointer MOKE measurements revealed that Fe films thicker than 2 ML are ferromagnetic at 5 K. Black-Right-Pointing-Pointer Fe films with thickness of 2 ML and 3 ML exhibit out-of-plane magnetization, those thicker than 4 ML show in-plane magnetization. Black-Right-Pointing-Pointer 1 ML Fe films have a complex magnetic configuration with zero net magnetization. Black-Right-Pointing-Pointer A spin configuration model of 1 ML Fe is proposed based on an SP-STM observation.

  8. Mathematical Optimal Sequence Model Development to Process Planes and Other Interconnected Surfaces of Complex Body Parts

    Directory of Open Access Journals (Sweden)

    I. I. Kravchenko

    2016-01-01

    Full Text Available Experience in application of multi-operational machines CNC (MOM CNC shows that they are efficient only in case of significantly increasing productivity and dramatically reducing time-to-market cycle of new products. Most full technological MOM capabilities are revealed when processing the complex body parts. The more complex is a part design and the more is its number of machined surfaces, the more tools are necessary for its processing and positioning, the more is an efficiency of their application. At the same time, the case history of using these machines in industry shows that MOM CNC are, virtually, used mostly for technological processes of universal equipment, which is absolutely unacceptable. One way to improve the processing performance on MOM CNC is to reduce nonproductive machine time through reducing the mutual idle movements of the working machine. This problem is solved using dynamic programming methods, one of which is the solution of the traveling salesman problem (Bellman's method. With a known plan for treatment of all elementary surfaces of the body part, i.e. the known number of performed transitions, each transition is represented as a vertex of some graph, while technological links between the vertices are its edges. A mathematical model is developed on the Bellman principle, which is adapted to technological tasks to minimize the idle time of mutual idle movements of the working machine to perform all transitions in the optimal sequence. The initial data to fill matrix of time expenditures are time consumed by the hardware after executing the i-th transition, and necessary to complete the j-transition. The programmer fills in matrix cells according to known routing body part taking into account the time for part and table positioning, tool exchange, spindle and table approach to the working zone, and the time of table rotation, etc. The mathematical model was tested when machining the body part with 36 transitions on the

  9. Wipe sampling for nicotine as a marker of thirdhand tobacco smoke contamination on surfaces in homes, cars, and hotels.

    Science.gov (United States)

    Quintana, Penelope J E; Matt, Georg E; Chatfield, Dale; Zakarian, Joy M; Fortmann, Addie L; Hoh, Eunha

    2013-09-01

    Secondhand smoke contains a mixture of pollutants that can persist in air, dust, and on surfaces for months or longer. This persistent residue is known as thirdhand smoke (THS). Here, we detail a simple method of wipe sampling for nicotine as a marker of accumulated THS on surfaces. We analyzed findings from 5 real-world studies to investigate the performance of wipe sampling for nicotine on surfaces in homes, cars, and hotels in relation to smoking behavior and smoking restrictions. The intraclass correlation coefficient for side-by-side samples was 0.91 (95% CI: 0.87-0.94). Wipe sampling for nicotine reliably distinguished between private homes, private cars, rental cars, and hotels with and without smoking bans and was significantly positively correlated with other measures of tobacco smoke contamination such as air and dust nicotine. The sensitivity and specificity of possible threshold values (0.1, 1, and 10 μg/m(2)) were evaluated for distinguishing between nonsmoking and smoking environments. Sensitivity was highest at a threshold of 0.1 μg/m(2), with 74%-100% of smoker environments showing nicotine levels above threshold. Specificity was highest at a threshold of 10 μg/m(2), with 81%-100% of nonsmoker environments showing nicotine levels below threshold. The optimal threshold will depend on the desired balance of sensitivity and specificity and on the types of smoking and nonsmoking environments. Surface wipe sampling for nicotine is a reliable, valid, and relatively simple collection method to quantify THS contamination on surfaces across a wide range of field settings and to distinguish between nonsmoking and smoking environments.

  10. Ligand effects on nitrate reduction by zero-valent iron: Role of surface complexation.

    Science.gov (United States)

    Song, Xiaojie; Chen, Zhihao; Wang, Xiaomeng; Zhang, Shujuan

    2017-05-01

    Surface passivation is a key limiting factor in the application of zero-valent iron (ZVI) for water remediation. Addition of ligands is a useful approach to overcome this issue. In this work, a small amount of acetylacetone (AA) (0.5 mM) was found highly efficient to enhance the reduction of nitrate by ZVI at near neutral conditions (pH 6.0) with the formation of considerable black coating on ZVI. At an initial nitrate concentration of 20 mg N/L, the pseudo first-order reduction rate constant of nitrate in the ZVI-AA-NO3- system was 0.0991 h-1, which was 52 times higher than that in the ZVI-NO3- system. Under otherwise identical conditions, the other five ligands, including EDTA, formate, acetate, oxalate, and phosphate, had negligible effects. Based on the pKa values of these ligands and the final species of iron, the ligand effects on nitrate reduction by ZVI were summarized from three aspects: (1) the ability to offer potentially dissociable protons from the ligands; (2) the complexation ability to eliminate iron (hydr)oxide precipitates from the surface of ZVI; and (3) the ability to lower down the redox potentials of iron species. The good performance of AA in these three aspects makes it advantage over the other ligands. A cycle test up to six runs demonstrates that AA could continuously take effect in the ZVI system. The results here point out the potential of AA as an effective ligand in ZVI system for enhanced contaminant transformation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Data Validation Package, April and June 2016 Groundwater and Surface Water Sampling at the Gunnison, Colorado, Processing Site, October 2016

    Energy Technology Data Exchange (ETDEWEB)

    Linard, Joshua [U. S. Department of Energy, Washington, DC (United States). Office of Legacy Management; Campbell, Sam [Navarro Research and Engineering, Oak Ridge, TN (United States)

    2016-10-01

    This event included annual sampling of groundwater and surface water locations at the Gunnison, Colorado, Processing Site. Sampling and analyses were conducted as specified in Sampling and Analysis Plan for US Department of Energy Office of Legacy Management Sites (LMS/PRO/S04351, continually updated, http://energy.gov/lm/downloads/sampling-and­ analysis-plan-us-department-energy-office-legacy-management-sites). Samples were collected from 28 monitoring wells, three domestic wells, and six surface locations in April at the processing site as specified in the draft 2010 Ground Water Compliance Action Plan for the Gunnison, Colorado, Processing Site. Planned monitoring locations are shown in Attachment 1, Sampling and Analysis Work Order. Domestic wells 0476 and 0477 were sampled in June because the homes were unoccupied in April, and the wells were not in use. Duplicate samples were collected from locations 0126, 0477, and 0780. One equipment blank was collected during this sampling event. Water levels were measured at all monitoring wells that were sampled. See Attachment 2, Trip Reports for additional details. The analytical data and associated qualifiers can be viewed in environmental database reports and are also available for viewing with dynamic mapping via the GEMS (Geospatial Environmental Mapping System) website at http://gems.lm.doe.gov/#. No issues were identified during the data validation process that requires additional action or follow-up. An assessment of anomalous data is included in Attachment 3. Interpretation and presentation of results, including an assessment ofthe natural flushing compliance strategy, will be reported in the upcoming 2016 Verification Monitoring Report. U.S.

  12. Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.

    Science.gov (United States)

    Mones, Letif; Bernstein, Noam; Csányi, Gábor

    2016-10-11

    Practical free energy reconstruction algorithms involve three separate tasks: biasing, measuring some observable, and finally reconstructing the free energy surface from those measurements. In more than one dimension, adaptive schemes make it possible to explore only relatively low lying regions of the landscape by progressively building up the bias toward the negative of the free energy surface so that free energy barriers are eliminated. Most schemes use the final bias as their best estimate of the free energy surface. We show that large gains in computational efficiency, as measured by the reduction of time to solution, can be obtained by separating the bias used for dynamics from the final free energy reconstruction itself. We find that biasing with metadynamics, measuring a free energy gradient estimator, and reconstructing using Gaussian process regression can give an order of magnitude reduction in computational cost.

  13. Determination of organophosphorus pesticides in water samples by using a new sensitive luminescent probe of Eu (III) complex

    Energy Technology Data Exchange (ETDEWEB)

    Azab, Hassan A., E-mail: azab2@yahoo.com; Anwar, Z.M.; Rizk, M.A.; Khairy, Gasser M.; El-Asfoury, M.H.

    2015-01-15

    This work describes the application of fluorescence for investigating the interactions of Eu(III)-TAN-1,10 phenanthroline (where TAN=4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione) with pesticides Chlorpyrifos, Malathion, Endosulfan, Heptachlor. The complex was synthesized and characterized by elemental analysis, FTIR, x-ray spectroscopy, solid fluorescence and thermal analysis. The results indicated that the composition of this complex is [Eu(TAN){sub 2}(Phen)(H{sub 2}O){sub 2}]Cl. The luminescence properties of the complex in different solvents and at different pH values have been investigated. The results show that the complex exhibits more efficient luminescence at pH=7.5. The interactions of Eu-complex with different pesticides (Chlorpyrifos, Malathion, Endosulfan, and Heptachlor) in aqueous medium have been investigated by fluorescence measurements. The luminescence intensity of the probe is quenched by Malathion and enhanced by (Endosulfan, Heptachlor, and Chlorpyrifos). Direct methods for the determination of the pesticides under investigation have been developed using the luminescence variations of the probe in solution. The detection limits are 0.47, 1.02, 0.66, 0.64 µmol/L for Chlorpyrifos, Endosulfan, Heptachlor, and Malathion, respectively. The binding constants and thermodynamic parameters of the pesticides with probe were evaluated. The emission quantum yield (QY=0.71) of Eu(III)-complex was determined using tris (2,2'-bipyridyl) dichlororuthenium(II) hexahydrate. A thermodynamic analysis showed that the reaction is spontaneous with negative ΔG. Effect of some relevant interferents on the detection of pesticides has been investigated. The new method was applied to the determination of the pesticides in different types of water samples (tap, river, and waste water). - Highlights: • A new luminescent probe of Eu (III) complex has been developed for sensing some organophosphorus pesticides. • Four guest pesticides Chlorpyrifos, Malathion

  14. Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes.

    Science.gov (United States)

    Jouypazadeh, Hamidreza; Farrokhpour, Hossein; Solimannejad, Mohammad

    2017-05-01

    This work evaluated the reliability of the one-dimensional potential energy surface for calculating the spectroscopic properties (rovibrational constants and rotational line energies) of hydrogen bonds in linear bonded complexes by comparing theoretical results with the corresponding experimental results. For this purpose, two hydrogen bonded complexes were selected: the HCN···HCN homodimer and the HCN···HF heterodimer. The one-dimensional potential energy surfaces related to the hydrogen bonds in these complexes were calculated using different computational methods and basis sets. The calculated potential curve of each complex was fitted to an analytical one-dimensional potential function to obtain the potential parameters. The obtained analytical potential function of each complex was used in a two-particle Schrödinger equation to obtain the rovibrational energy levels of the hydrogen bond. Using the calculated rovibrational levels, the rovibrational spectra and constants of each complex were calculated and compared with experimental data available from the literature. Compared with experimental data, the calculated one-dimensional potential energy surface at the QCISD/aug-cc-pVDZ level of theory was found to predict the spectroscopic properties of hydrogen bonds better than the potential curves obtained using other computational methods, especially for the HCN···HCN homodimer complex. Generally, the results obtained for the HCN···HCN homodimer complex were closer to experimental data than those obtained for the HCN···HF heterodimer complex. The investigation performed in this work showed that the one-dimensional potential curve related to the hydrogen bond between two linear molecules can be used to predict the spectroscopic constants of hydrogen bonds. Graphical abstract Potential energy curves of HCN···HCN and HCN···HF complexes calculated at the different computational levels.

  15. Results of Hg speciation testing on tanks 30, 32, and 37 surface samples

    Energy Technology Data Exchange (ETDEWEB)

    Bannochie, C. J. [Savannah River Site (SRS), Aiken, SC (United States)

    2015-11-11

    The Savannah River National Laboratory (SRNL) was tasked with preparing and shipping samples for Hg speciation by Eurofins Frontier Global Sciences, Inc. in Seattle, WA on behalf of the Savannah River Remediation (SRR) Mercury Task Team.

  16. Effects of sampling rate on automated fatigue recognition in surface EMG signals

    Directory of Open Access Journals (Sweden)

    Kahl Lorenz

    2015-09-01

    Full Text Available This study investigated the effects different sampling rates may produce on the quality of muscle fatigue detection algorithms. sEMG signals were obtained from isometric contractions of the arm. Subsampled signals resulting in technically relevant sampling rates were computationally deduced from the original recordings. The spectral based fatigue recognition methods mean and median frequency as well as spectral moment ratio were included in this investigation, as well as the sample and the fuzzy approximate entropy. The resulting fatigue indices were evaluated with respect to noise and separability of different load levels. We concluded that the spectral moment ratio provides the best results in fatigue detection over a wide range of sampling rates.

  17. Electrochemical detection of magnetically-entrapped DNA sequences from complex samples by multiplexed enzymatic labelling: Application to a transgenic food/feed quantitative survey.

    Science.gov (United States)

    Manzanares-Palenzuela, C L; Martín-Clemente, J P; Lobo-Castañón, M J; López-Ruiz, B

    2017-03-01

    Monitoring of genetically modified organisms in food and feed demands molecular techniques that deliver accurate quantitative results. Electrochemical DNA detection has been widely described in this field, yet most reports convey qualitative data and application in processed food and feed samples is limited. Herein, the applicability of an electrochemical multiplex assay for DNA quantification in complex samples is assessed. The method consists of the simultaneous magnetic entrapment via sandwich hybridisation of two DNA sequences (event-specific and taxon-specific) onto the surface of magnetic microparticles, followed by bienzymatic labelling. As proof-of-concept, we report its application in a transgenic food/feed survey where relative quantification (two-target approach) of Roundup Ready Soybean® (RRS) was performed in food and feed. Quantitative coupling to end-point PCR was performed and calibration was achieved from 22 and 243 DNA copies spanning two orders of magnitude for the event and taxon-specific sequences, respectively. We collected a total of 33 soybean-containing samples acquired in local supermarkets, four out of which were found to contain undeclared presence of genetically modified soybean. A real-time PCR method was used to verify these findings. High correlation was found between results, indicating the suitability of the proposed multiplex method for food and feed monitoring. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Development and operation of an integrated sampling probe and gas analyzer for turbulent mixing studies in complex supersonic flows

    Science.gov (United States)

    Wiswall, John D.

    For many aerospace applications, mixing enhancement between co-flowing streams has been identified as a critical and enabling technology. Due to short fuel residence times in scramjet combustors, combustion is limited by the molecular mixing of hydrogen (fuel) and air. Determining the mixedness of fuel and air in these complex supersonic flowfields is critical to the advancement of novel injection schemes currently being developed at UTA in collaboration with NASA Langley and intended to be used on a future two-stage to orbit (~Mach 16) hypersonic air-breathing vehicle for space access. Expanding on previous work, an instrument has been designed, fabricated, and tested in order to measure mean concentrations of injected helium (a passive scalar used instead of hazardous hydrogen) and to quantitatively characterize the nature of the high-frequency concentration fluctuations encountered in the compressible, turbulent, and high-speed (up to Mach 3.5) complex flows associated with the new supersonic injection schemes. This important high-frequency data is not yet attainable when employing other techniques such as Laser Induced Fluorescence, Filtered Rayleigh Scattering or mass spectroscopy in the same complex supersonic flows. The probe operates by exploiting the difference between the thermodynamic properties of two species through independent massflow measurements and calibration. The probe samples isokinetically from the flowfield's area of interest and the helium concentration may be uniquely determined by hot-film anemometry and internally measured stagnation conditions. The final design has a diameter of 0.25" and is only 2.22" long. The overall accuracy of the probe is 3% in molar fraction of helium. The frequency response of mean concentration measurements is estimated at 103 Hz, while high-frequency hot-film measurements were conducted at 60 kHz. Additionally, the work presents an analysis of the probe's internal mixing effects and the effects of the spatial

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

    Science.gov (United States)

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

    2011-07-15

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

  20. Detection of biomolecules in complex media using surface plasmon resonance sensors

    Science.gov (United States)

    Malone, Michael R.; Masson, Jean-Francois; Barhnart, Margaret; Beaudoin, Stephen; Booksh, Karl S.

    2005-11-01

    Detection of multiple biologically relevant molecules was accomplished at sub-ng/mL levels in highly fouling media using fiber- optic based surface plasmon resonance sensors. Myocardial infarction markers, myoglobin and cTnI, were quantified in full serum with limits of detection below 1 ng/mL. Biologically relevant levels are between 15-30 ng/mL and 1-5 ng/mL for myoglobin and cTnI respectively. Cytokines involved in chronic wound healing, Interleukin 1, Interleukin 6, and tumor necrosis factor α, were detected at around 1 ng/mL in cell culture media. Preliminary results in monitoring these cytokines in cell cultures expressing the cytokines were obtained. The protein diagnostic of spinal muscular atrophy, survival motor neuron protein, was quantified from cell lysate. To obtain such results in complex media, the sensor's stability to non-specific protein adsorption had to be optimized. A layer of the N-hydroxysuccinimide ester of 16-mercaptohexadecanoic acid is attached to the sensor. This layer optimizes the antibody attachment to the sensor while minimizing the non-specific signal from serum proteins.

  1. Magnetic Anisotropy of an Fe-Porphyrin Complex on Au(111) Surface

    Science.gov (United States)

    Wang, Weihua; Liu, Bing; Fu, Huixia; Xing, Shuya; Meng, Sheng; Guo, Jiandong

    By a combined study of low temperature scanning tunnelling microscopy (STM) and density functional theory (DFT) calculations, we have investigated the magnetic properties of an Fe-TPyP complex (i-FeTPyP) in the initial stage of metalation reaction on Au(111) substrate. The inelastic electron tunneling spectroscopy of i-FeTPyP showed typical zero-field excitation energy of 18 meV for the first excited state. Modeling the spin excitation energy in magnetic fields by spin Hamiltonian gave an easy-axis anisotropy perpendicular to the molecular plane. DFT calculations reveal that the Fe atom in i-FeTPyP is lifted from Au substrate and surrounded by elongated Fe-N bonds, and has an orbital angular momentum of L =2 and spin angular momentum of S =2. The orbital angular momentum not only contributes to the large magnetic anisotropy by spin-orbital coupling interaction, but also the in-plane orbital motion causes the easy-axis anisotropy, in agreement with experimental results. Our experiment demonstrate a new method to achieve large magnetic anisotropy by ligand fields realized in on-surface metalation reaction, and again highlights the crucial role of ligand field in determining the magnetic property of 3 d magnetic atoms. This project was supported by the Hundred Talents Program of the Chinese Academy of Sciences.

  2. Computing the force distribution on the surface of complex, deforming geometries using vortex methods and Brinkman penalization

    CERN Document Server

    Verma, Siddhartha; Novati, Guido; Koumoutsakos, Petros

    2016-01-01

    The distribution of forces on the surface of complex, deforming geometries is an invaluable output of flow simulations. One particular example of such geometries involves self-propelled swimmers. Surface forces can provide significant information about the flow field sensed by the swimmers, and are difficult to obtain experimentally. At the same time, simulations of flow around complex, deforming shapes can be computationally prohibitive when body-fitted grids are used. Alternatively, such simulations may employ penalization techniques. Penalization methods rely on simple Cartesian grids to discretize the governing equations, which are enhanced by a penalty term to account for the boundary conditions. They have been shown to provide a robust estimation of mean quantities, such as drag and propulsion velocity, but the computation of surface force distribution remains a challenge. We present a method for determining flow- induced forces on the surface of both rigid and deforming bodies, in simulations using re-...

  3. Improving satellite-retrieved surface radiative fluxes in polar regions using a smart sampling approach

    NARCIS (Netherlands)

    Van Tricht, Kristof; Lhermitte, S.L.M.; Gorodetskaya, Irina V.; van Lipzig, Nicole P. M.

    2016-01-01

    This study presents a data set of daily, 1 km resolution Greenland ice sheet (GrIS) surface mass balance (SMB) covering the period 1958–2015. Applying corrections for elevation, bare ice albedo and accumulation bias, the high-resolution product is statistically downscaled from the native daily

  4. Critique of Sikkink and Keane's comparison of surface fuel sampling techniques

    Science.gov (United States)

    Clinton S. Wright; Roger D. Ottmar; Robert E. Vihnanek

    2010-01-01

    The 2008 paper of Sikkink and Keane compared several methods to estimate surface fuel loading in western Montana: two widely used inventory techniques (planar intersect and fixed-area plot) and three methods that employ photographs as visual guides (photo load, photoload macroplot and photo series). We feel, however, that their study design was inadequate to evaluate...

  5. Evaluation of 2,6-diacetylpyridinebis-4-phenyl-3-thiosemicarbazone as complexing reagent for zinc in food and environmental samples

    Directory of Open Access Journals (Sweden)

    S. Adi Narayana Reddy

    2016-09-01

    Full Text Available An evaluation of analytical reagent, 2,6-diacetylpyridine-bis-4-phenyl-3-thiosemicarbazone (2,6-DAPBPTSC for traces of Zn(II in foods and environmental samples by the development of a simple, sensitive and selective extractive spectrophotometric method was undertaken. It gave a 1:1(M:L Zn(II–2,6-DAPBPTSC yellowish orange colored complex at pH 4.5, was easily extractable into n-butanol and has shown maximum absorbance at 490 nm. It obeys Beer’s law in the range of 1.06–13.6 μg mL−1 of Zn(II. The molar absorptivity, Sandell’s sensitivity and detection limit were found to be 0.471 × 104 L mol−1 cm−1, 0.0138 μg cm−2 and 0.0081 μg mL−1, respectively. The correlation co-efficient of the complex (r = 0.985 indicates good linearity between two variables such as absorbance of complex and amount of zinc. The proposed procedure was applied to traces of Zn(II in foods and environmental samples. Results were compared with those obtained using an AAS and statical validation of the method was tested in terms of Student ‘T’ test and variance ‘F’ test, which indicate the significance of the present method.

  6. Surface-Relief Gratings in Halogen-Bonded Polymer–Azobenzene Complexes: A Concentration-Dependence Study

    OpenAIRE

    Stumpel, Jelle E.; Marco, Saccone; Valentina, Dichiarante; Ossi, Lehtonen; Matti, Virkki; Pierangelo, Metrangolo; Arri, Priimagi

    2017-01-01

    In recent years, supramolecular complexes comprising a poly(4-vinylpyridine) backbone and azobenzene-based halogen bond donors have emerged as a promising class of materials for the inscription of light-induced surface-relief gratings (SRGs). The studies up to date have focused on building supramolecular hierarchies, i.e., optimizing the polymer-azobenzene noncovalent interaction for efficient surface patterning. They have been conducted using systems with relatively low azobenzene content, a...

  7. Complexes of anti-prothrombin antibodies and prothrombin cause lupus anticoagulant activity by competing with the binding of clotting factors for catalytic phospholipid surfaces.

    Science.gov (United States)

    Simmelink, M J; Horbach, D A; Derksen, R H; Meijers, J C; Bevers, E M; Willems, G M; De Groot, P G

    2001-06-01

    We investigated the mechanism by which anti-prothrombin antibodies cause lupus anticoagulant (LAC) activity. Addition of affinity-purified anti-prothrombin antibodies from LAC-positive plasma samples (alpha-FII-LAC+) to normal plasma induced LAC activity. Upon increasing the phospholipid concentration, LAC activity was neutralized. Addition of purified alpha-FII-LAC+ to normal plasma strongly inhibited factor Xa formation. No inhibition was measured when alpha-FII-LAC+ were added to prothrombin-deficient plasma or when purified anti-prothrombin antibodies from LAC-negative plasma samples (alpha-FII-LAC-) were added. When a combination of prothrombin and alpha-FII-LAC+ was added to the purified clotting complex, a strong inhibition of factor Xa and IIa formation was seen. The alpha-FII-LAC+ alone or a combination of prothrombin and alpha-FII-LAC- did not show inhibition. Ellipsometry studies showed that, in the presence of alpha-FII-LAC+, the affinity of prothrombin for a phospholipid surface increased dramatically, whereas a much lower increase was observed with alpha-FII-LAC-. Our results show that complexes of prothrombin and anti-prothrombin antibodies with LAC activity inhibit both prothrombinase and tenase. The antibodies increase the affinity of prothrombin for the phospholipid surface, thereby competing with clotting factors for the available catalytic phospholipid surface, a mechanism similar to that of anti-beta2-glycoprotein I antibodies.

  8. Evaluation of the toxicological properties of ground- and surface-water samples from the Aral Sea Basin.

    Science.gov (United States)

    Bosch, K; Erdinger, L; Ingel, F; Khussainova, S; Utegenova, E; Bresgen, N; Eckl, P M

    2007-03-01

    In order to determine whether there is a potential health risk associated with the water supply in the Aral Sea Basin, ground- and surface-water samples were collected in and around Aralsk and from the Aral Sea in 2002. Water samples from Akchi, a small town close to Almaty, served as controls. Bioassays with different toxicological endpoints were employed to assess the general toxicological status. Additionally, the samples were analysed for microbial contamination. The samples were tested in the primary hepatocyte assay for their potential to induce micronuclei and chromosomal aberrations as cumulative indicators for genotoxicity. In parallel, the effects on cell proliferation evidenced by mitotic index and cytotoxicity such as the appearance of necrotic and apoptotic cells, were determined. Furthermore, samples were examined using the Microtox assay for general toxicity. Chemical analysis according to European regulations was performed and soil and water samples were analysed for DDT and DDE. The results obtained indicated no increased cyto- or genotoxic potential of the water samples, nor levels of DDT or DDE exceeding the thresholds levels suggested by WHO. Our data therefore do not support the hypothesis that the contamination of the drinking water in and around Aralsk is responsible for the health effects previously described such as increased rates of liver disease and in particular liver cancer. Microbiological analysis, however, revealed the presence of contamination in most samples analysed.

  9. Re-Inversion of Surface Electrical Resistivity Tomography Data from the Hanford Site B-Complex

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Timothy C.; Wellman, Dawn M.

    2013-05-01

    This report documents the three-dimensional (3D) inversion results of surface electrical resistivity tomography (ERT) data collected over the Hanford Site B-Complex. The data were collected in order to image the subsurface distribution of electrically conductive vadose zone contamination resulting from both planned releases of contamination into subsurface infiltration galleries (cribs, trenches, and tile fields), as well as unplanned releases from the B, BX, and BY tank farms and/or associated facilities. Electrically conductive contaminants are those which increase the ionic strength of pore fluids compared to native conditions, which comprise most types of solutes released into the subsurface B-Complex. The ERT data were collected and originally inverted as described in detail in report RPP-34690 Rev 0., 2007, which readers should refer to for a detailed description of data collection and waste disposal history. Although the ERT imaging results presented in that report successfully delineated the footprint of vadose zone contamination in areas outside of the tank farms, imaging resolution was not optimized due to the inability of available inversion codes to optimally process the massive ERT data set collected at the site. Recognizing these limitations and the potential for enhanced ERT characterization and time-lapse imaging at contaminated sites, a joint effort was initiated in 2007 by the U.S. Department of Energy – Office of Science (DOE-SC), with later support by the Office of Environmental Management (DOE-EM), and the U.S. Department of Defense (DOD), to develop a high-performance distributed memory parallel 3D ERT inversion code capable of optimally processing large ERT data sets. The culmination of this effort was the development of E4D (Johnson et al., 2010,2012) In 2012, under the Deep Vadose Zone Applied Field Research Initiative (DVZ-AFRI), the U.S. Department of Energy – Richland Operations Office (DOE-RL) and CH2M Hill Plateau Remediation

  10. Guidance Document: Surface Soils Sampling for Munitions Residues in Military Live Fire Training Ranges: Canadian Protocol

    Science.gov (United States)

    2012-12-01

    substances in water , while the Canadian Environmental Protection Act [3] is concerned with pollution prevention and toxic substances releases...dish, metal spatula, interior of fume hood) must be washed thoroughly using soapy hot water (Micro-90 soap is recommended), rinsed with demineralised...aluminum liner (if used) is discarded and all the other materials are washed (sieve, bowl, fume hood surface) using soapy hot water (Micro-90 soap is

  11. Microscopic emission and reflectance thermal infrared spectroscopy: instrumentation for quantitative in situ mineralogy of complex planetary surfaces.

    Science.gov (United States)

    Edwards, C S; Christensen, P R

    2013-04-10

    The diversity of investigations of planetary surfaces, especially Mars, using in situ instrumentation over the last decade is unprecedented in the exploration history of our solar system. The style of instrumentation that landed spacecraft can support is dependent on several parameters, including mass, power consumption, instrument complexity, cost, and desired measurement type (e.g., chemistry, mineralogy, petrology, morphology, etc.), all of which must be evaluated when deciding an appropriate spacecraft payload. We present a laboratory technique for a microscopic emission and reflectance spectrometer for the analysis of martian analog materials as a strong candidate for the next generation of in situ instruments designed to definitively assess sample mineralogy and petrology while preserving geologic context. We discuss the instrument capabilities, signal and noise, and overall system performance. We evaluate the ability of this instrument to quantitatively determine sample mineralogy, including bulk mineral abundances. This capability is greatly enhanced. Whereas the number of mineral components observed from existing emission spectrometers is high (often >5 to 10 depending on the number of accessory and alteration phases present), the number of mineral components at any microscopic measurement spot is low (typically mineralogy and atmospheric data, much in the same manner as the mini-TESs, is of significant additional value and maintains the long history of atmospheric monitoring for Mars. Miniaturization of this instrument has also been demonstrated, as the same microscope objective has been mounted to a flight-spare mini-TES. Further miniaturization of this instrument is straightforward with modern electronics, and the development of this instrument as an arm-mounted device is the end goal.

  12. Engineering the cell surface display of cohesins for assembly of cellulosome-inspired enzyme complexes on Lactococcus lactis

    Directory of Open Access Journals (Sweden)

    Wieczorek Andrew S

    2010-09-01

    Full Text Available Abstract Background The assembly and spatial organization of enzymes in naturally occurring multi-protein complexes is of paramount importance for the efficient degradation of complex polymers and biosynthesis of valuable products. The degradation of cellulose into fermentable sugars by Clostridium thermocellum is achieved by means of a multi-protein "cellulosome" complex. Assembled via dockerin-cohesin interactions, the cellulosome is associated with the cell surface during cellulose hydrolysis, forming ternary cellulose-enzyme-microbe complexes for enhanced activity and synergy. The assembly of recombinant cell surface displayed cellulosome-inspired complexes in surrogate microbes is highly desirable. The model organism Lactococcus lactis is of particular interest as it has been metabolically engineered to produce a variety of commodity chemicals including lactic acid and bioactive compounds, and can efficiently secrete an array of recombinant proteins and enzymes of varying sizes. Results Fragments of the scaffoldin protein CipA were functionally displayed on the cell surface of Lactococcus lactis. Scaffolds were engineered to contain a single cohesin module, two cohesin modules, one cohesin and a cellulose-binding module, or only a cellulose-binding module. Cell toxicity from over-expression of the proteins was circumvented by use of the nisA inducible promoter, and incorporation of the C-terminal anchor motif of the streptococcal M6 protein resulted in the successful surface-display of the scaffolds. The facilitated detection of successfully secreted scaffolds was achieved by fusion with the export-specific reporter staphylococcal nuclease (NucA. Scaffolds retained their ability to associate in vivo with an engineered hybrid reporter enzyme, E. coli β-glucuronidase fused to the type 1 dockerin motif of the cellulosomal enzyme CelS. Surface-anchored complexes exhibited dual enzyme activities (nuclease and β-glucuronidase, and were

  13. Rapid Isolation and Determination of Flavones in Biological Samples Using Zinc Complexation Coupled with High-Performance Liquid Chromatography

    Directory of Open Access Journals (Sweden)

    Chenghe Sun

    2016-08-01

    Full Text Available Chlorophyll-type contaminants are commonly encountered in the isolation and determination of flavones of plant aerial plant parts. Heme is also a difficult background substance in whole blood analysis. Both chlorophyll and heme are porphyrin type compounds. In this study, a rapid method for isolating flavones with 5-hydroxyl or ortho-hydroxyl groups from biological samples was developed based on the different solubilities of porphyrin-metal and flavone-metal complexes. It is important that other background substances, e.g., proteins and lipids, are also removed from flavones without an additional processing. The recoveries of scutellarin, baicalin, baicalein, wogonoside and wogonin, which are the primary constituents of Scutellaria baicalensis (skullcaps were 99.65% ± 1.02%, 98.98% ± 0.73%, 99.65% ± 0.03%, 97.59% ± 0.09% and 95.19% ± 0.47%, respectively. As a sample pretreatment procedure, this method was coupled to high-performance liquid chromatography (HPLC with good separation, sensitivity and linearity and was applied to determine the flavone content in different aerial parts of S. baicalensis and in dried blood spot samples.

  14. Effects of test sample shape and surface production method on the fatigue behaviour of PMMA bone cement.

    Science.gov (United States)

    Sheafi, E M; Tanner, K E

    2014-01-01

    There is no consensus over the optimal criterion to define the fatigue life of bone cement in vitro. Fatigue testing samples have been made into various shapes using different surface preparation techniques with little attention being paid to the importance of these variations on the fatigue results. The present study focuses on the effect of test sample shape and surface production method on the fatigue results. The samples were manufactured with two cross sectional shapes: rectangular according to ISO 527 and circular according to ASTM F2118. Each shape was produced using two methods: direct moulding of the cement dough and machining from oversized rods. Testing was performed using two different bone cements: SmartSet GHV and DePuy CMW1. At least 10 samples of each category were tested, under fully reversed tension-compression fatigue stress at ±20MPa, to allow for Weibull analysis to compare results. The growth of fatigue cracks was observed by means of the changes in the absorbed energy and apparent modulus. It was found that fatigue crack growth can be altered by the sample shape and production method; however it is also dependent on the chemical composition of the cement. The results revealed that moulded samples, particularly those based on the ASTM F2118 standard, can lead to up to 5.5 times greater fatigue lives compared to the machined samples of the same cement. It is thus essential, when comparing the fatigue results of bone cement, to consider the effect of production method along with the shape of the test sample. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Sampling design for compliance monitoring of surface water quality: A case study in a Polder area

    NARCIS (Netherlands)

    Brus, D.J.; Knotters, M.

    2008-01-01

    International agreements such as the EU Water Framework Directive (WFD) ask for efficient sampling methods for monitoring natural resources. In this paper a general methodology for designing efficient, statistically sound monitoring schemes is described. An important decision is the choice between a

  16. Feasibility of surface sampling in automated inspection of concrete aggregates during bulk transport on a conveyor

    NARCIS (Netherlands)

    Bakker, M.C.M.; Di Maio, F.; Lotfi, S.; Bakker, M.; Hu, M.; Vahidi, A.

    2017-01-01

    Automated optic inspection of concrete aggregates for pollutants (e.g. wood, plastics, gypsum and brick) is required to establish the suitability for reuse in new concrete products. Inspection is more efficient when directly sampling the materials on the conveyor belt instead of feeding them in a

  17. Cascading Effects of Nanoparticle Coatings: Surface Functionalization Dictates the Assemblage of Complexed Proteins and Subsequent Interaction with Model Cell Membranes.

    Science.gov (United States)

    Melby, Eric S; Lohse, Samuel E; Park, Ji Eun; Vartanian, Ariane M; Putans, Rebecca A; Abbott, Hannah B; Hamers, Robert J; Murphy, Catherine J; Pedersen, Joel A

    2017-06-27

    Interactions of functionalized nanomaterials with biological membranes are expected to be governed by not only nanoparticle physiochemical properties but also coatings or "coronas" of biomacromolecules acquired after immersion in biological fluids. Here we prepared a library of 4-5 nm gold nanoparticles (AuNPs) coated with either ω-functionalized thiols or polyelectrolyte wrappings to examine the influence of surface functional groups on the assemblage of proteins complexing the nanoparticles and its subsequent impact on attachment to model biological membranes. We find that the initial nanoparticle surface coating has a cascading effect on interactions with model cell membranes by determining the assemblage of complexing proteins, which in turn influences subsequent interaction with model biological membranes. Each type of functionalized AuNP investigated formed complexes with a unique ensemble of serum proteins that depended on the initial surface coating of the nanoparticles. Formation of protein-nanoparticle complexes altered the electrokinetic, hydrodynamic, and plasmonic properties of the AuNPs. Complexation of the nanoparticles with proteins reduced the attachment of cationic AuNPs and promoted attachment of anionic AuNPs to supported lipid bilayers; this trend is observed with both lipid bilayers comprising 100% zwitterionic phospholipids and those incorporating anionic phosphatidylinositol. Complexation with serum proteins led to attachment of otherwise noninteracting oligo(ethylene glycol)-functionalized AuNPs to bilayers containing phosphatidylinositol. These results demonstrate the importance of considering both facets of the nano-bio interface: functional groups displayed on the nanoparticle surface and proteins complexing the nanoparticles influence interaction with biological membranes as does the molecular makeup of the membranes themselves.

  18. Micro-TLC Approach for Fast Screening of Environmental Samples Derived from Surface and Sewage Waters.

    Science.gov (United States)

    Zarzycki, Paweł K; Slączka, Magdalena M; Włodarczyk, Elżbieta; Baran, Michał J

    2013-01-01

    In this work we demonstrated analytical capability of micro-planar (micro-TLC) technique comprising one and two-dimensional (2D) separation modes to generate fingerprints of environmental samples originated from sewage and ecosystems waters. We showed that elaborated separation and detection protocols are complementary to previously invented HPLC method based on temperature-dependent inclusion chromatography and UV-DAD detection. Presented 1D and 2D micro-TLC chromatograms of SPE (solid-phase extraction) extracts were optimized for fast and low-cost screening of water samples collected from lakes and rivers located in the area of Middle Pomerania in northern part of Poland. Moreover, we studied highly organic compounds loaded in the treated and untreated sewage waters obtained from municipal wastewater treatment plant "Jamno" near Koszalin City (Poland). Analyzed environmental samples contained number of substances characterized by polarity range from estetrol to progesterone as well as chlorophyll-related dyes previously isolated and pre-purified by simple SPE protocol involving C18 cartridges. Optimization of micro-TLC separation and quantification protocols of such samples were discussed from the practical point of view using simple separation efficiency criteria including total peaks number, log(product Δ hR F ), signal intensity and peak asymmetry. Outcomes of the presented analytical approach, especially using detection involving direct fluorescence (UV366/Vis) and phosphomolybdic acid (PMA) visualization are compared with UV-DAD HPLC-generated data reported previously. Chemometric investigation based on principal components analysis revealed that SPE extracts separated by micro-TLC and detected under fluorescence and PMA visualization modes can be used for robust sample fingerprinting even after long-term storage of the extracts (up to 4 years) at subambient temperature (-20 °C). Such approach allows characterization of wide range of sample components

  19. Liquid Microjunction Surface Sampling Probe Electrospray Mass Spectrometry for Detection of Drugs and Metabolites in Thin Tissue Sections

    Energy Technology Data Exchange (ETDEWEB)

    Van Berkel, Gary J [ORNL; Kertesz, Vilmos [ORNL; Koeplinger, Kenneth A. [Merck Research Laboratories; Vavek, Marissa [Merck Research Laboratories; Kong, Ah-Ng Tony [Rutgers University

    2008-01-01

    A self-aspirating, liquid micro-junction surface sampling probe/electrospray emitter mass spectrometry system was demonstrated for use in the direct analysis of spotted and dosed drugs and their metabolites in thin tissue sections. Proof-of-principle sampling and analysis directly from tissue without the need for sample preparation was demonstrated first by raster scanning a region on a section of rat liver onto which reserpine was spotted. The mass spectral signal from selected reaction monitoring was used to develop a chemical image of the spotted drug on the tissue. The probe was also used to selectively spot sample areas of sagittal whole mouse body tissue sections that had been dosed orally (90 mg/kg) with R,S-sulforaphane 3 hrs prior to sacrifice. Sulforaphane and its glutathione and N-acetyl cysteine conjugates were monitored with selected reaction monitoring and detected in the stomach and various other tissues from the dosed mouse. No signal for these species was observed in the tissue from a control mouse. The same dosed tissue section was used to illustrate the possibility of obtaining a line scan across the whole body section. In total these results illustrate the potential for rapid screening of the distribution of drugs and metabolites in tissue sections with the micro-liquid junction surface sampling probe/electrospray mass spectrometry approach.

  20. Area G perimeter surface-soil and single-stage water sampling: Environmental surveillance for fiscal year 1993

    Energy Technology Data Exchange (ETDEWEB)

    Conrad, R.; Childs, M.; Rivera-Dirks, C.; Coriz, F.

    1995-07-01

    Area G, in Technical Area 54, has been the principle facility at Los Alamos National Laboratory for the storage and disposal of low-level and transuranic (TRU) radioactive wastes since 1957. The current environmental investigation consisted of ESH-19 personnel who collected soil and single-stage water samples around the perimeter of Area G to characterize possible contaminant movement through surface-water runoff. These samples were analyzed for tritium, total uranium, isotopic plutonium, americium-241 (soil only), and cesium 137. The metals, mercury, lead, and barium, were analyzed using x-ray fluorescence.

  1. Data Validation Package September 2016 Groundwater and Surface Water Sampling at the Slick Rock, Colorado, Processing Sites January 2017

    Energy Technology Data Exchange (ETDEWEB)

    Traub, David [Navarro Research and Engineering, Inc., Oak Ridge, TN (United States); Nguyen, Jason [US Department of Energy, Washington, DC (United States)

    2017-01-04

    The Slick Rock, Colorado, Processing Sites are referred to as the Slick Rock West Processing Site (SRK05) and the Slick Rock East Processing Site (SRK06). This annual event involved sampling both sites for a total of 16 monitoring wells and 6 surface water locations as required by the 2006 Draft Final Ground Water Compliance Action Plan for the Slick Rock, Colorado, Processing Sites (GCAP). A domestic well was also sampled at a property adjacent to the Slick Rock East site at the request of the landowner.

  2. Hepatitis B Virus DNA in Blood Samples Positive for Antibodies to Core Antigen and Negative for Surface Antigen

    Science.gov (United States)

    Gutiérrez, C.; León, G.; Loureiro, C. L.; Uzcátegui, N.; Liprandi, F.; Pujol, F. H.

    1999-01-01

    Anti-hepatitis B core antigen (HBcAg)-positive hepatitis B surface antigen (HBsAg)-negative plasma samples from blood donors were tested by nested PCR. DNA positivity was more significantly associated with high levels of anti-HBcAg than with low levels of anti-HBsAg antibodies. Analysis of a dilution of anti-HBcAg antibodies might result in a more rational exclusion of anti-HBcAg-positive HBsAg-negative samples, reducing the number of donations discarded and enabling more countries to incorporate anti-HBcAg testing. PMID:10473534

  3. Search for life on Mars in surface samples: Lessons from the 1999 Marsokhod rover field experiment

    Science.gov (United States)

    Newsom, Horton E.; Bishop, J.L.; Cockell, C.; Roush, T.L.; Johnson, J. R.

    2001-01-01

    The Marsokhod 1999 field experiment in the Mojave Desert included a simulation of a rover-based sample selection mission. As part of this mission, a test was made of strategies and analytical techniques for identifying past or present life in environments expected to be present on Mars. A combination of visual clues from high-resolution images and the detection of an important biomolecule (chlorophyll) with visible/near-infrared (NIR) spectroscopy led to the successful identification of a rock with evidence of cryptoendolithic organisms. The sample was identified in high-resolution images (3 times the resolution of the Imager for Mars Pathfinder camera) on the basis of a green tinge and textural information suggesting the presence of a thin, partially missing exfoliating layer revealing the organisms. The presence of chlorophyll bands in similar samples was observed in visible/NIR spectra of samples in the field and later confirmed in the laboratory using the same spectrometer. Raman spectroscopy in the laboratory, simulating a remote measurement technique, also detected evidence of carotenoids in samples from the same area. Laboratory analysis confirmed that the subsurface layer of the rock is inhabited by a community of coccoid Chroococcidioposis cyanobacteria. The identification of minerals in the field, including carbonates and serpentine, that are associated with aqueous processes was also demonstrated using the visible/NIR spectrometer. Other lessons learned that are applicable to future rover missions include the benefits of web-based programs for target selection and for daily mission planning and the need for involvement of the science team in optimizing image compression schemes based on the retention of visual signature characteristics. Copyright 2000 by the American Geophysical Union.

  4. On-line speciation analysis of inorganic arsenic in complex environmental aqueous samples by pervaporation sequential injection analysis.

    Science.gov (United States)

    Boonjob, Warunya; Miró, Manuel; Kolev, Spas D

    2013-12-15

    A proof of concept of a novel pervaporation sequential injection (PSI) analysis method for automatic non-chromatographic speciation analysis of inorganic arsenic in complex aqueous samples is presented. The method is based on hydride generation of arsine followed by its on-line pervaporation-based membrane separation and CCD spectrophotometric detection. The concentrations of arsenite (As(III)) and arsenate (As(V)) are determined sequentially in a single sample zone. The leading section of the sample zone merges with a citric acid/citrate buffer solution (pH 4.5) for the selective reduction of As(III) to arsine while the trailing section of the sample zone merges with hydrochloric acid solution to allow the reduction of both As(III) and As(V) to arsine at pH lower than 1. Virtually identical analytical sensitivity is obtained for both As(III) and As(V) at this high acidity. The flow analyzer also accommodates in-line pH detector for monitoring of the acidity throughout the sample zone prior to hydride generation. Under optimal conditions the proposed PSI method is characterized by a limit of detection, linear calibration range and repeatability for As(III) of 22 μg L(-1) (3sblank level criterion), 50-1000 μg L(-1) and 3.0% at the 500 μg L(-1) level and for As(V) of 51 μg L(-1), 100-2000 μg L(-1) and 2.6% at the 500 μg L(-1) level, respectively. The method was validated with mixed As(III)/As(V) standard aqueous solutions and successfully applied to the determination of As(III) and As(V) in river water samples with elevated content of dissolved organic carbon and suspended particulate matter with no prior sample pretreatment. Excellent relative recoveries ranging from 98% to 104% were obtained for both As(III) and As(V). © 2013 Elsevier B.V. All rights reserved.

  5. A solution for an inverse problem in liquid AFM: calculation of three-dimensional solvation structure on a sample surface

    CERN Document Server

    Amano, Ken-ich

    2013-01-01

    Recent frequency-modulated atomic force microscopy (FM-AFM) can measure three-dimensional force distribution between a probe and a sample surface in liquid. The force distribution is, in the present circumstances, assumed to be solvation structure on the sample surface, because the force distribution and solvation structure have somewhat similar shape. However, the force distribution is exactly not the solvation structure. If we would like to obtain the solvation structure by using the liquid AFM, a method for transforming the force distribution into the solvation structure is necessary. Therefore, in this letter, we present the transforming method in a brief style. We call this method as a solution for an inverse problem, because the solvation structure is obtained at first and the force distribution is obtained next in general calculation processes. The method is formulated (mainly) by statistical mechanics of liquid.

  6. Rapid detection of polychlorinated biphenyls at trace levels in real environmental sample