WorldWideScience

Sample records for molecular level processes

  1. Molecular-level insights into aging processes of skin elastin.

    Science.gov (United States)

    Mora Huertas, Angela C; Schmelzer, Christian E H; Hoehenwarter, Wolfgang; Heyroth, Frank; Heinz, Andrea

    2016-01-01

    Skin aging is characterized by different features including wrinkling, atrophy of the dermis and loss of elasticity associated with damage to the extracellular matrix protein elastin. The aim of this study was to investigate the aging process of skin elastin at the molecular level by evaluating the influence of intrinsic (chronological aging) and extrinsic factors (sun exposure) on the morphology and susceptibility of elastin towards enzymatic degradation. Elastin was isolated from biopsies derived from sun-protected or sun-exposed skin of differently aged individuals. The morphology of the elastin fibers was characterized by scanning electron microscopy. Mass spectrometric analysis and label-free quantification allowed identifying differences in the cleavage patterns of the elastin samples after enzymatic digestion. Principal component analysis and hierarchical cluster analysis were used to visualize differences between the samples and to determine the contribution of extrinsic and intrinsic aging to the proteolytic susceptibility of elastin. Moreover, the release of potentially bioactive peptides was studied. Skin aging is associated with the decomposition of elastin fibers, which is more pronounced in sun-exposed tissue. Marker peptides were identified, which showed an age-related increase or decrease in their abundances and provide insights into the progression of the aging process of elastin fibers. Strong age-related cleavage occurs in hydrophobic tropoelastin domains 18, 20, 24 and 26. Photoaging makes the N-terminal and central parts of the tropoelastin molecules more susceptible towards enzymatic cleavage and, hence, accelerates the age-related degradation of elastin. PMID:27569260

  2. Molecular-Level Processes Governing the Interaction of Contaminants with Iron and Manganese Oxides - Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Brown Jr., G. E.; Chambers, S. A.

    1999-10-31

    Many of the inorganic and organic contaminants present in sediments at DOE sites can be altered or destroyed by reduction and oxidation (redox) reactions occurring at mineral surfaces. A fundamental understanding of such redox processes provided by molecular-level studies on structurally and compositionally well-defined mineral surfaces will lead to: (i) improved models of contaminant fate and transport in geochemical systems, and (ii) optimized manipulation of these processes for remediation purposes. To contribute to this understanding, we will study, both experimentally and theoretically, redox processes involving three important contaminants - chromate ion, carbon tetrachloride, and trichloroethene TCE, on the following iron and manganese oxides - hematite, magnetite, maghemite, and pyrolusite. These oxides and their hydroxylated analogs commonly occur as coatings on minerals or as interfaces in the subsurface environment. Single-crystal surfaces of these oxides will be synthesized in carefully controlled fashion by molecular beam epitaxy. These surfaces, as well as high surface are powdered samples of these oxides, will be used in spectroscopic and kinetic experiments in both aqueous and gas phases. Our goal is to identify products and to determine the kinetics and mechanisms of surface-catalyzed redox reaction of Cr(VI) and CR(III), and the reductive dechlorination of carbon tetrachloride and TCE. The combination of theory and experiment will provide the base information needed to scale from the molecular level to the microscopic grain level minerals.

  3. Molecular-Level Processes Governing the Interaction of Contaminants with Iron and Manganese Oxides - Final Report; FINAL

    International Nuclear Information System (INIS)

    Many of the inorganic and organic contaminants present in sediments at DOE sites can be altered or destroyed by reduction and oxidation (redox) reactions occurring at mineral surfaces. A fundamental understanding of such redox processes provided by molecular-level studies on structurally and compositionally well-defined mineral surfaces will lead to: (i) improved models of contaminant fate and transport in geochemical systems, and (ii) optimized manipulation of these processes for remediation purposes. To contribute to this understanding, we will study, both experimentally and theoretically, redox processes involving three important contaminants - chromate ion, carbon tetrachloride, and trichloroethene TCE, on the following iron and manganese oxides - hematite, magnetite, maghemite, and pyrolusite. These oxides and their hydroxylated analogs commonly occur as coatings on minerals or as interfaces in the subsurface environment. Single-crystal surfaces of these oxides will be synthesized in carefully controlled fashion by molecular beam epitaxy. These surfaces, as well as high surface are powdered samples of these oxides, will be used in spectroscopic and kinetic experiments in both aqueous and gas phases. Our goal is to identify products and to determine the kinetics and mechanisms of surface-catalyzed redox reaction of Cr(VI) and CR(III), and the reductive dechlorination of carbon tetrachloride and TCE. The combination of theory and experiment will provide the base information needed to scale from the molecular level to the microscopic grain level minerals

  4. Molecular level energy and electron transfer processes at nanocrystalline titanium dioxide interfaces

    Science.gov (United States)

    Farzad, Fereshteh

    This thesis describes photo-induced molecular electron and energy transfer processes occurring at nanocrystalline semiconductor interfaces. The Introductory Chapter provides background and describes how these materials may be useful for solar energy conversion. In Chapter 2, results describing excitation of Ru(deeb)(bpy)2 2+, bis(2,2'-bipyridine)(2,2'-bipyridine-4,4 '-diethylester)ruthenium(II) hexafluorophosphate, bound to nanocrystalline TiO2 thin films, immersed in an acetonitrile bath are presented. The data indicates that light excitation forms predominately long-lived metal-to-ligand charge-transfer, MLCT, excited states under these conditions. Modeling of the data as a function of irradiance has been accomplished assuming parallel unimolecular and bimolecular excited state deactivation processes. The quantum yield for excited state formation depends on the excitation irradiance, consistent with triplet-triplet annihilation processes that occur with k > 1 x 108 s-1. Chapter 3 extends the work described in Chapter 2 to LiClO4 acetonitrile solutions. Li+ addition results in a red shift in the MLCT absorption and photoluminescence, PL, and a concentration dependent quenching of the PL intensity on TiO2. The Li+ induced spectroscopic changes were found to be reversible by varying the electrolyte composition. A second-order kinetic model quantified charge recombination transients. A model is proposed wherein Li+ ion adsorption stabilizes TiO2 acceptor states resulting in energetically more favorable interfacial electron transfer. The photophysical and photoelectrochemical properties of porous nanocrystalline anatase TiO2 electrodes modified with Ru(deeb)(bpy)2 2+, Os(deeb)(bpy)22+, and mixtures of both are described in Chapters 4 and 5. In regenerative solar cells with 0.5 M LiI/0.05 M I2 acetonitrile electrolyte, both compounds efficiently inject electrons into TiO2 producing monochromatic incident photon-to-current efficiencies (IPCE), IPCE (460 nm) = 0.70 + 0

  5. Excited states structure and processes: Understanding organic light-emitting diodes at the molecular level

    International Nuclear Information System (INIS)

    Photo- or electro-excited states in polyatomic molecules, aggregates, and conjugated polymers are at the center of organic light-emitting diodes (OLEDs). These can decay radiatively or non-radiatively, determining the luminescence quantum efficiency of molecular materials. According to Kasha’s rule, light-emission is dictated by the lowest-lying excited state. For conjugated polymers, the electron correlation effect can lead the lowest-lying excited state to the even-parity 2Ag state which is non-emissive. To understand the nature of the low-lying excited state structure, we developed the density matrix renormalization group (DMRG) theory and its symmetrization scheme for quantum chemistry applied to calculate the excited states structure. We found there are three types of 1Bu/2Ag crossover behaviors: with electron correlation strength U, with bond length alternation, and with conjugation length. These directly influence the light-emitting property. For the electro-excitation, carriers (electron and hole) are injected independently, forming both singlet and triplet excited bound states with statistically 25% and 75% portions, respectively. We found that the exciton formation rate can depend on spin manifold, and for conjugated polymers, the singlet exciton can have larger formation rate leading to the internal electroluminescence quantum efficiency larger than the 25% spin statistical limit. It is originated from the interchain electron correlation as well as intrachain lattice relaxation. For the dipole allowed emissive state, the radiative decay process via either spontaneous emission or stimulated emission can be computed from electronic structure plus vibronic couplings. The challenging issue lies in the non-radiative decay via non-adiabatic coupling and/or spin–orbit coupling. We developed a unified correlation function formalism for the excited state radiative and non-radiative decay rates. We emphasized the low-frequency mode mixing (Duschinsky rotation

  6. Mathematical model and calculation algorithm of micro and meso levels of separation process of gaseous mixtures in molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Umarova, Zhanat; Botayeva, Saule; Yegenova, Aliya; Usenova, Aisaule [South Kazakhstan State University, 5, Tauke Khan Avenue, 160012 Shymkent (Kazakhstan)

    2015-05-15

    In the given article, the main thermodynamic aspects of the issue of modeling diffusion transfer in molecular sieves have been formulated. Dissipation function is used as a basic notion. The differential equation, connecting volume flow with the change of the concentration of catchable component has been derived. As a result, the expression for changing the concentration of the catchable component and the coefficient of membrane detecting has been received. As well, the system approach to describing the process of gases separation in ultra porous membranes has been realized and micro and meso-levels of mathematical modeling have been distinguished. The non-ideality of the shared system is primarily taken into consideration at the micro-level and the departure from the diffusion law of Fick has been taken into account. The calculation method of selectivity considering fractal structure of membranes has been developed at the meso level. The calculation algorithm and its software implementation have been suggested.

  7. Mathematical model and calculation algorithm of micro and meso levels of separation process of gaseous mixtures in molecular sieves

    Science.gov (United States)

    Umarova, Zhanat; Botayeva, Saule; Yegenova, Aliya; Usenova, Aisaule

    2015-05-01

    In the given article, the main thermodynamic aspects of the issue of modeling diffusion transfer in molecular sieves have been formulated. Dissipation function is used as a basic notion. The differential equation, connecting volume flow with the change of the concentration of catchable component has been derived. As a result, the expression for changing the concentration of the catchable component and the coefficient of membrane detecting has been received. As well, the system approach to describing the process of gases separation in ultra porous membranes has been realized and micro and meso-levels of mathematical modeling have been distinguished. The non-ideality of the shared system is primarily taken into consideration at the micro-level and the departure from the diffusion law of Fick has been taken into account. The calculation method of selectivity considering fractal structure of membranes has been developed at the meso level. The calculation algorithm and its software implementation have been suggested.

  8. Probing ice-nucleation processes on the molecular level using second harmonic generation spectroscopy

    Science.gov (United States)

    Abdelmonem, A.; Lützenkirchen, J.; Leisner, T.

    2015-08-01

    We present and characterize a novel setup to apply second harmonic generation (SHG) spectroscopy in total internal reflection geometry (TIR) to heterogeneous freezing research. It allows to monitor the evolution of water structuring at solid surfaces at low temperatures prior to heterogeneous ice nucleation. Apart from the possibility of investigating temperature dependence, a major novelty in our setup is the ability of measuring sheet-like samples in TIR geometry in a direct way. As a main experimental result, we find that our method can discriminate between good and poor ice nucleating surfaces. While at the sapphire basal plane, which is known to be a poor ice nucleator, no structural rearrangement of the water molecules is found prior to freezing, the basal plane surface of mica, an analogue to ice active mineral dust surfaces, exhibits a strong change in the nonlinear optical properties at temperatures well above the freezing transition. This is interpreted as a pre-activation, i.e. an increase in the local ordering of the interfacial water which is expected to facilitate the crystallization of ice at the surface. The results are in line with recent predictions by molecular dynamics simulations on a similar system.

  9. Probing ice-nucleation processes on the molecular level using second harmonic generation spectroscopy

    Directory of Open Access Journals (Sweden)

    A. Abdelmonem

    2015-05-01

    Full Text Available We present and characterize a novel setup to apply Second Harmonic Generation (SHG spectroscopy in total internal reflection geometry (TIR to heterogeneous freezing research. It allows to monitor the evolution of water structuring at solid surfaces at low temperatures prior to heterogeneous ice nucleation. Apart from the possibility of investigating temperature dependence, a major novelty in our setup is the ability of measuring sheet-like samples in TIR geometry in a direct way. As a main experimental result, we find that our method can discriminate between good and poor ice nucleating surfaces. While at the sapphire basal plane, which is known to be a poor ice nucleator, no structural rearrangement of the water molecules is found prior to freezing, the basal plane surface of mica, an analogue to ice active mineral dust surfaces, exhibits a strong change in the nonlinear optical properties at temperatures well above the freezing transition. This is interpreted as a pre-activation, i.e. an increase in the local ordering of the interfacial water which is expected to facilitate the crystallization of ice at the surface. The results are in line with recent predictions by Molecular Dynamics simulations on a similar system.

  10. Identification of light absorbing oligomers from glyoxal and methylglyoxal aqueous processing: a comparative study at the molecular level

    Science.gov (United States)

    Finessi, Emanuela; Hamilton, Jacqueline; Rickard, Andrew; Baeza-Romero, Maria; Healy, Robert; Peppe, Salvatore; Adams, Tom; Daniels, Mark; Ball, Stephen; Goodall, Iain; Monks, Paul; Borras, Esther; Munoz, Amalia

    2014-05-01

    Numerous studies point to the reactive uptake of gaseous low molecular weight carbonyls onto atmospheric waters (clouds/fog droplets and wet aerosols) as an important SOA formation route not yet included in current models. However, the evaluation of these processes is challenging because water provides a medium for a complex array of reactions to take place such as self-oligomerization, aldol condensation and Maillard-type browning reactions in the presence of ammonium salts. In addition to adding to SOA mass, aqueous chemistry products have been shown to include light absorbing, surface-active and high molecular weight oligomeric species, and can therefore affect climatically relevant aerosol properties such as light absorption and hygroscopicity. Glyoxal (GLY) and methylglyoxal (MGLY) are the gaseous carbonyls that have perhaps received the most attention to date owing to their ubiquity, abundance and reactivity in water, with the majority of studies focussing on bulk physical properties. However, very little is known at the molecular level, in particular for MGLY, and the relative potential of these species as aqueous SOA precursors in ambient air is still unclear. We have conducted experiments with both laboratory solutions and chamber-generated particles to simulate the aqueous processing of GLY and MGLY with ammonium sulphate (AS) under typical atmospheric conditions and investigated their respective aging products. Both high performance liquid chromatography coupled with UV-Vis detection and ion trap mass spectrometry (HPLC-DAD-MSn) and high resolution mass spectrometry (FTICRMS) have been used for molecular identification purposes. Comprehensive gas chromatography with nitrogen chemiluminescence detection (GCxGC-NCD) has been applied for the first time to these systems, revealing a surprisingly high number of nitrogen-containing organics (ONs), with a large extent of polarities. GCxGC-NCD proved to be a valuable tool to determine overall amount and rates of

  11. Mechanical and electrical properties of carbon nanotube/Cu nanocomposites by molecular-level mixing and controlled oxidation process.

    Science.gov (United States)

    Lim, Byung K; Mo, Chan B; Nam, Dong H; Hong, Soon H

    2010-01-01

    A molecular-level mixing and controlled oxidation process is proposed as a novel fabrication technique for the production of CNT/Cu nanocomposite powders. The fabricated CNT/Cu2O nanocomposite powders showed microstructures with homogeneous dispersion of implanted CNTs in a Cu2O matrix. The CNT/Cu2O nanocomposite powders were reduced to CNT/Cu nanocomposite powders with H2 gas and then the as-prepared CNT/Cu nanocomposite powders were spark plasma sintered to fabricate CNT/Cu nanocomposites. The mechanical properties of the Cu and the CNT/Cu nanocomposites were characterized by tensile testing before and after hot compression. Before hot compression, the CNT/Cu nanocomposites were brittle, but after hot compression both yield strength and elongation were increased, while the yield strength of the Cu was decreased after hot compression. Hot compression enhanced the ductility and strength of the CNT/Cu nanocomposites due to alignment of Cu grains and CNTs. Electrical conductivity was also enhanced due to a reduced scattering of electrons because of the alignment of the CNTs and Cu grains as well as the annealing effects of the Cu matrix. PMID:20352814

  12. Water interactions with condensed organic phases: a combined experimental and theoretical study of molecular-level processes

    Science.gov (United States)

    Johansson, Sofia M.; Kong, Xiangrui; Thomson, Erik S.; Papagiannakopoulos, Panos; Pettersson, Jan B. C.; Lovrić, Josip; Toubin, Céline

    2016-04-01

    Water uptake on aerosol particles modifies their chemistry and microphysics with important implications for air quality and climate. A large fraction of the atmospheric aerosol consists of organic aerosol particles or inorganic particles with condensed organic components. Here, we combine laboratory studies using the environmental molecular beam (EMB) method1 with molecular dynamics (MD) simulations to characterize water interactions with organic surfaces in detail. The over-arching aim is to characterize the mechanisms that govern water uptake, in order to guide the development of physics-based models to be used in atmospheric modelling. The EMB method enables molecular level studies of interactions between gases and volatile surfaces at near ambient pressure,1 and the technique may provide information about collision dynamics, surface and bulk accommodation, desorption and diffusion kinetics. Molecular dynamics simulations provide complementary information about the collision dynamics and initial interactions between gas molecules and the condensed phase. Here, we focus on water interactions with condensed alcohol phases that serve as highly simplified proxies for systems in the environment. Gas-surface collisions are in general found to be highly inelastic and result in efficient surface accommodation of water molecules. As a consequence, surface accommodation of water can be safely assumed to be close to unity under typical ambient conditions. Bulk accommodation is inefficient on solid alcohol and the condensed materials appear to produce hydrophobic surface structures, with limited opportunities for adsorbed water to form hydrogen bonds with surface molecules. Accommodation is significantly more efficient on the dynamic liquid alcohol surfaces. The results for n-butanol (BuOH) are particularly intriguing where substantial changes in water accommodation taking place over a 10 K interval below and above the BuOH melting point.2 The governing mechanisms for the

  13. Photodissociation processes in molecular beams

    International Nuclear Information System (INIS)

    A description is presented of a study of the photodissociation dynamics of molecules in a molecular beam. Photo-fragmentation translational spectroscopy has been utilized to observe the photodissociation dynamics of ozone. Using a supersonic molecular beam and a 10 nanosecond pulsed laser at lambda = 266 nm, the velocities of the fragment products are measured by the method of time of flight. The resolution of the time of flight spectrum of ozone is sufficiently high that the electronic and vibrational states are clearly resolved and identified. Above the threshold (lambda 1D) has been estimated in the past to be unity for the process O3 (1A1) + hν)lambda 3(1B2) → O2(1Δ/sub g/) + O(1D). However a small production of O2 (3Σ/sub g/-) + O(3P) has been observed in this study. The O2(1Δ/sub g/) product yields four vibrational states (v = 0, 1, 2, 3) which yields a vibrational temperature of 27000K along with narrow energy distributions of rotational levels. These energy distributions are compared with photodissociation models along with the polarization dependence of the dissociative process which was also measured. 143 references

  14. Molecular Processes in Biological Thermosensation

    Directory of Open Access Journals (Sweden)

    I. Digel

    2008-01-01

    Full Text Available Since thermal gradients are almost everywhere, thermosensation could represent one of the oldest sensory transduction processes that evolved in organisms. There are many examples of temperature changes affecting the physiology of living cells. Almost all classes of biological macromolecules in a cell (nucleic acids, lipids, proteins can present a target of the temperature-related stimuli. This review discusses some features of different classes of temperature-sensing molecules as well as molecular and biological processes that involve thermosensation. Biochemical, structural, and thermodynamic approaches are applied in the paper to organize the existing knowledge on molecular mechanisms of thermosensation. Special attention is paid to the fact that thermosensitive function cannot be assigned to any particular functional group or spatial structure but is rather of universal nature. For instance, the complex of thermodynamic, structural, and functional features of hemoglobin family proteins suggests their possible accessory role as “molecular thermometers”.

  15. Atomic and molecular collision processes

    International Nuclear Information System (INIS)

    530Accomplishments during the course of a 44-month program of code development and high precision calculations for electron collisions with atoms, atomic ions, and molecules are summarized. In electron-atom and -ion collisions, we were primarily concerned with the fundamental physics of the process that controls excitation in high temperature plasmas. In the molecular work, we pursued the development of techniques for accurate calculations of ro-vibrational excitation of polyatomic molecules, to the modeling of gas-phase laser systems. Highlights from the seven technical paper published as a result of this contract include: The resolution of a long history of unexplained anomalies and experimental/theoretical discrepancies by a demonstration that the Coulomb phase must be included in scattering amplitudes for electron-ion collisions. Definitive close-coupling calculations of cross sections for electron impact excitation of Be+, using a very elaborate expansion for the collision system and inclusion of both one- and two-body terms for the effect of core polarization. Detailed state-of-the-art calculations for electron-impact excitation of the sodium-like ion A ell 2+ that included core-polarization interactions, and which also produced new data on bound-state energy levels for the magnesium-like ion A ell + and oscillator strengths for A ell 2+. Partial cross sections for excitation of the 3p level of sodium at energies just above threshold calculated using a four-state close-coupling approach, including both total cross sections and those for excitation as a function of the change in the spin and orbital angular momentum projection quantum numbers of the target electron. Generalization of our electron-molecule scattering code to carry out full vibrational close-coupling calculations with an exact treatment of exchange and with a parameter-free representation of correlation and polarization interactions, and application to HF and H2

  16. Multiscale Simulation Starting at the Molecular Level for Adsorption Process Development%用于吸附过程开发的从分子水平级开始的多尺度模拟

    Institute of Scientific and Technical Information of China (English)

    Hae-Jeong Son; Young-il Lim

    2008-01-01

    This article presents a multiscale simulation approach starting at the molecular level for the adsorption process development. A grand canonical Monte Carlo method is used for the prediction of adsorption is otherms ofmethanol on an activated carbon at the molecular level. The adsorption isotherms obtained in the linear region (or adsorption constant) are exploited as a model parameter required for the adsorption process simulation. The adsorp-tion process model described by a set of partial differential equations (PDEs) is solved by using the conservation element and solution element method, which produces a fast and an accurate numerical solution to PDEs. The simulation results obtained from the adsorption constant estimated at the molecular level are in good agreement with the experimental results of the pulse response. The systematical multiscale simulation approach addressed in this study may be useful to accelerate the adsorption process development by reducing the number of experiments.

  17. Changes of anabolic processes at the cellular and molecular level in chronic wounds under topical negative pressure can be revealed by transcriptome analysis

    OpenAIRE

    Leffler, Mareike; Derrick, Kathleen L.; McNulty, Amy; Malsiner, Caye; Dragu, Adrian; Horch, Raymund E.

    2011-01-01

    Abstract Chronic wounds – as defined by the World Union of Wound Healing Societies (WUWHS) – are a considerable worldwide health care expense and impair quality of life. In order for chronic wounds to heal, these wounds must be transformed to a more acute state to begin the healing process. Topical negative pressure (TNP) with reticulated open cell foam (ROCF) is known to promote healing in certain types of chronic wounds. However, little is known about changes at the cellular or molecular le...

  18. Discrete atomic layers at the molecular level

    International Nuclear Information System (INIS)

    In this review, we deal with the syntheses of large discrete atomic layers at the molecular level. Spectroscopic measurements as well as X-ray crystallographic analyses lead to unambiguous characterizations of these layers. The molecular atomic layers can be considered to be parts of graphenes and related atomic layers, thereby helping to understand such indefinitely huge atomic layers or serving as seeds for the controlled synthesis of nanocarbons. (author)

  19. A photochemically driven molecular-level abacus

    Science.gov (United States)

    Ashton; Ballardini; Balzani; Credi; Dress; Ishow; Kleverlaan; Kocian; Preece; Spencer; Stoddart; Venturi; Wenger

    2000-10-01

    A molecular-level abacus-like system driven by light inputs has been designed in the form of a [2]rotaxane, comprising the pi-electron-donating macrocyclic polyether bis-p-phenylene-34-crown-10 (BPP34C10) and a dumbbell-shaped component that contains 1) a Ru(II) polypyridine complex as one of its stoppers in the form of a photoactive unit, 2) a p-terphenyl-type ring system as a rigid spacer, 3) a 4,4'-bipyridinium unit and a 3,3'-dimethyl-4,4'-bipyridinium unit as pi-electron-accepting stations, and 4) a tetraarylmethane group as the second stopper. The synthesis of the [2]rotaxane was accomplished in four successive stages. First of all, the dumbbell-shaped component of the [2]rotaxane was constructed by using conventional synthetic methodology to make 1) the so-called "west-side" comprised of the Ru(II) polypyridine complex linked by a bismethylene spacer to the p-terphenyl-type ring system terminated by a benzylic bromomethyl function and 2) the so-called "east-side" comprised of the tetraarylmethane group, attached by a polyether linkage to the bipyridinium unit, itself joined in turn by a trismethylene spacer to an incipient 3,3'-dimethyl-4,4'-bipyridinium unit. Next, 3) the "west-side" and "east-side" were fused together by means of an alkylation to give the dumbbell-shaped compound, which was 4) finally subjected to a thermodynamically driven slippage reaction, with BPP34C10 as the ring, to afford the [2]rotaxane. The structure of this interlocked molecular compound was characterized by mass spectrometry and NMR spectroscopy, which also established, along with cyclic voltammetry, the co-conformational behavior of the molecular shuttle. The stable translational isomer is the one in which the BPP34C10 component encircles the 4,4'-bipyridinium unit, in keeping with the fact that this station is a better pi-electron acceptor than the other station. This observation raises the question- can the BPP34C10 macrocycle be made to shuttle between the two stations by a

  20. Dynamical processes in atomic and molecular physics

    CERN Document Server

    Ogurtsov, Gennadi

    2012-01-01

    Atomic and molecular physics underlie a basis for our knowledge of fundamental processes in nature and technology and in such applications as solid state physics, chemistry and biology. In recent years, atomic and molecular physics has undergone a revolutionary change due to great achievements in computing and experimental techniques. As a result, it has become possible to obtain information both on atomic and molecular characteristics and on dynamics of atomic and molecular processes. This e-book highlights the present state of investigations in the field of atomic and molecular physics. Rece

  1. Atomic and molecular processes in fusion plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Janev, R.K. [International Atomic Energy Agency, Vienna (Austria)

    1997-01-01

    The role of atomic and molecular processes in achieving and maintaining the conditions for thermonuclear burn in a magnetically confined fusion plasma is described. Emphasis is given to the energy balance and power and particle exhaust issues. The most important atomic and molecular processes which affect the radiation losses and impurity transport in the core plasma, the neutral particle transport in the plasma edge and the radiative cooling of divertor plasmas are discussed in greater detail. (author)

  2. Understanding diseases at a molecular level

    Energy Technology Data Exchange (ETDEWEB)

    Rosev, Tatjana K [Los Alamos National Laboratory

    2008-01-01

    A group of scientists at Los Alamos National Laboratory in 2008 successfully pioneered a microscope able to track protein-sized, hard to see particles in three dimensions. The 3D Tracking Microscope, designed and developed by James H. Werner, Guillaume A. Lessard, Nathan Wells and Peter M. Goodwin of LANL's Center for Integrated Nanotechnologies, won a 2008 R&D 100 award. The team's invention is a unique confocal 3D tracking microscope capable of following the motion of nanometer-sized objects, such as individual molecules, quantum dots, organic fluorophores and single green fluorescent proteins as they zoom through three-dimensional space at rates faster than many intracellular transport processes. The 3D tracking microscope can follow the transport of nanometer-sized particles at micrometer per second rates. This enables researchers to follow individual protein, ribonucleic acid (RNA), or deoxyribonucleic acid (DNA) motion throughout the full three-dimensional volume of a cell to discover the path a particular biomolecule takes, the method it employs to get there and the specific proteins it may be interacting with along the way. In addition to applications in molecular spectroscopy and materials research, the 3D tracking microscope is a powerful tool primarily in the fields of cellular biology and biomedical research, Werner said. 'The 3D tracking microscope will advance our understanding of the molecular basis and kinetics of many diseases, such as cancer, diabetes, or muscular dystrophy,' he said. 'We anticipate the microscope will become a valuable weapon in the arsenal of biomedical researchers who are fighting to find cures for cancer, heart disease and other protein or DNA-based diseases.'

  3. Designing an university-level module on molecular imaging chemistry

    International Nuclear Information System (INIS)

    training in radiopharmacy both in theory and hands-on practice. Final-year radiology students in Polytechnic have to go through a series of lectures on radiopharmacy and also practicals in hospital radiopharmacy laboratory. But due to the Government's initiatives on biomedical industries and also due to a global trend, interest in bio/medical imaging is rising among scientists and students. There is a need to fulfil this demand by introducing new course or modules at the University level. Designing an university-level module on molecular imaging chemistry: In National University of Singapore, a graduate student (MSc and PhD) level 5 module on ''Medical Imaging'' has already been introduced and a new module on ''Molecular Imaging Chemistry'' will be introduced soon. A module of this kind should serve as a link between chemistry, molecular imaging and clinical application with emphasis on chemical probe design. And should introduce contemporary topics and emerging concepts in chemistry related to molecular imaging. A brief introduction on different modalities of molecular imaging and principles of biomedical imaging should be introduced including principles of medical imaging equipment. How this knowledge will direct the chemical synthesis should be highlighted (lead directed synthesis). There should be a coverage on pharmacology and drug discovery process as imaging probes could be considered as drugs. Here is an example of an outline for such module: - Introduction: - What is molecular imaging? - Why molecular imaging? - What is biomedical imaging? - Different modalities of molecular imaging; - Different types of molecular imaging; - In vitro, ex vivo, in vivo imaging; Drug discovery process; - Pharmacological basis. Molecular Imaging Chemistry: - general construct of imaging probe (molecular reporter system); - Bioimaging factors influencing chemical probe synthesis; Optical imaging probes; - Radioimaging probes; - MR contrast agents; - Probes for other modalities, X ray

  4. 1982 bibliography of atomic and molecular processes

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, C.F.; Crandall, D.H.; Gilbody, H.B.; Gregory, D.C.; Kirkpatrick, M.I.; McDaniel, E.W.; McKnight, R.H.; Meyer, F.W.; Morgan, T.J.; Phaneuf, R.A. (comps.)

    1984-05-01

    This annotated bibliography includes papers on atomic and molecular processes published during 1982. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

  5. Bibliography of atomic and molecular processes, 1983

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, C.F.; Crandall, D.H.; Gilbody, H.B.; Gregory, D.C.; Kirkpatrick, M.I.; McDaniel, E.W.; McKnight, R.H.; Meyer, F.W.; Morgan, T.J.; Phaneuf, R.A. (comps.)

    1984-10-01

    This annotated bibliography includes papers on atomic and molecular processes published during 1983. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

  6. 1985 bibliography of atomic and molecular processes

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, C.F.; Gilbody, H.B.; Gregory, D.C.; Griffin, P.M.; Havener, C.C.; Howald, A.M.; Kirkpatrick, M.I.; McDaniel, E.W.; Meyer, F.W.; Morgan, T.J. (comps.)

    1986-06-01

    This annotated bibliography includes papers on atomic and molecular processes published during 1985. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

  7. 1979 bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography lists 2146 works on atomic and molecular processes reported in publications dated 1979. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory, to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors

  8. 1984 Bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography includes papers on atomic and molecular processes published during 1984. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory

  9. Bibliography of atomic and molecular processes, 1983

    International Nuclear Information System (INIS)

    This annotated bibliography includes papers on atomic and molecular processes published during 1983. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory

  10. 1982 bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography includes papers on atomic and molecular processes published during 1982. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory

  11. 1978 bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography lists 2557 works on atomic and molecular processes reported in publications dated 1978. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors

  12. 1985 bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography includes papers on atomic and molecular processes published during 1985. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory

  13. 1980 bibliography of atomic and molecular processes

    International Nuclear Information System (INIS)

    This annotated bibliography lists 2866 works on atomic and molecular processes reported in publications dated 1980. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory, to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors

  14. Systemic structural modular generalization of the crystallography of bound water applied to study the mechanisms of processes in biosystems at the atomic and molecular level

    International Nuclear Information System (INIS)

    The main reasons of the modern scientific revolution, one of the consequences of which are nanotechnologies and the development of interdisciplinary overall natural science (which can build potentially possible atomic structures and study the mechanisms of the processes occurring in them), are considered. The unifying role of crystallography in the accumulation of interdisciplinary knowledge is demonstrated. This generalization of crystallography requires the introduction of a new concept: a module which reflects the universal condition for stability of all real and potential and equilibrium and nonequilibrium structures of matter (their connectivity). A modular generalization of crystallography covers all forms of solids, including the structure of bound water (a system-forming matrix for the self-organization and morphogenesis of hierarchical biosystems which determines the metric selection of all other structural components of these systems). A dynamic model of the water surface layer, which serves as a matrix in the formation of Langmuir monolayers and plays a key role in the occurrence of life on the Earth, is developed.

  15. Quantum mechanics of molecular rate processes

    CERN Document Server

    Levine, Raphael D

    1999-01-01

    This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.

  16. Levels of Processing in Mild Disabilities.

    Science.gov (United States)

    Al-Hilawani, Yasser A.; And Others

    This study examined the effects of the second level (intermediate acoustical processing of rhyming words) and the third level (deep-semantic processing of words in sentences) of the "levels of processing" framework on memory performance of four types of intermediate-grade students (52 "normal" students, 50 students with learning disabilities, 25…

  17. Mirror symmetry breaking at the molecular level.

    OpenAIRE

    Avetisov, V; Goldanskii, V.

    1996-01-01

    Reasoning from two basic principles of molecular physics, P invariance of electromagnetic interaction and the second law of thermodynamics, one would conclude that mirror symmetry retained in the world of chiral molecules. This inference is fully consistent with what is observed in inorganic nature. However, in the bioorganic world, the reverse is true. Mirror symmetry there is definitely broken. Is it possible to account for this phenomenon without going beyond conventional concepts of the k...

  18. A model for processivity of molecular motors

    Institute of Scientific and Technical Information of China (English)

    Xie Ping; Dou Shuo-Xing; Wang Peng-Ye

    2004-01-01

    We propose a two-dimensional model for a complete description of the dynamics of molecular motors, including both the processive movement along track filaments and the dissociation from the filaments. Theoretical results on the distributions of the run length and dwell time at a given adenosine triphosphate (ATP) concentration, the dependences of mean run length, mean dwell time and mean velocity on ATP concentration and load are in good agreement with the previous experimental results.

  19. The challenges for molecular nutrition research 4: the "nutritional systems biology level"

    NARCIS (Netherlands)

    Ommen, B. van; Cavallieri, D.; Roche, H.M.; Klein, U.I.; Daniel, H.

    2008-01-01

    Nutritional systems biology may be defined as the ultimate goal of molecular nutrition research, where all relevant aspects of regulation of metabolism in health and disease states at all levels of its complexity are taken into account to describe the molecular physiology of nutritional processes. T

  20. Molecular-level understanding of the carbonisation of polysaccharides.

    Science.gov (United States)

    Shuttleworth, Peter S; Budarin, Vitaliy; White, Robin J; Gun'ko, Vladimir M; Luque, Rafael; Clark, James H

    2013-07-01

    Understanding of both the textural and functionality changes occurring during (mesoporous) polysaccharide carbonisation at the molecular level provides a deeper insight into the whole spectrum of material properties, from chemical activity to pore shape and surface energy, which is crucial for the successful application of carbonaceous materials in adsorption, catalysis and chromatography. Obtained information will help to identify the most appropriate applications of the carbonaceous material generated during torrefaction and different types of pyrolysis processes and therefore will be important for the development of cost- and energy-efficient zero-waste biorefineries. The presented approach is informative and semi-quantitative with the potential to be extended to the formation of other biomass-derived carbonaceous materials.

  1. Level crossings and other level functionals of stationary Gaussian processes

    OpenAIRE

    Kratz, Marie F.

    2006-01-01

    This paper presents a synthesis on the mathematical work done on level crossings of stationary Gaussian processes, with some extensions. The main results [(factorial) moments, representation into the Wiener Chaos, asymptotic results, rate of convergence, local time and number of crossings] are described, as well as the different approaches [normal comparison method, Rice method, Stein-Chen method, a general $m$-dependent method] used to obtain them; these methods are also very useful in the g...

  2. Optical processes in OLEDs: Molecular photonics

    Energy Technology Data Exchange (ETDEWEB)

    Flaemmich, Michael; Michaelis, Dirk; Danz, Norbert [Fraunhofer Institute for Applied Optics and Precision Engineering, 07745 Jena (Germany)

    2011-07-01

    Following the OLED display market take-off, huge world wide efforts are spent to develop OLEDs towards competitive sources for general lighting applications. In this context, the light outcoupling problem is well known as the key parameter to improve OLED efficiency in order to tackle existing lighting schemes. From the optical point of view, the device performance is driven (i) by the architecture of the OLEDs layered system and (ii) by the internal features of the emissive material. Studies in recent years have shown that the latter attributes (which are the internal electroluminescence spectrum, the profile of the emission zone, the orientation of the transition dipole moments and the internal luminescence quantum efficiency q) can be determined in situ by measurements of the far-field emission pattern generated by active OLEDs (i.e. in electrical operation) and corresponding optical reverse simulations. Starting from basic considerations of the dipole radiation characteristics, we elaborate specifically how the orientation distribution of the dipole transition moments in the layered system can be analyzed in situ, providing insight into the internal photo-physical processes on the molecular scale of the emitter.

  3. Features, Events, and Processes: system Level

    Energy Technology Data Exchange (ETDEWEB)

    D. McGregor

    2004-10-15

    The purpose of this analysis report is to evaluate and document the inclusion or exclusion of the system-level features, events, and processes (FEPs) with respect to modeling used to support the total system performance assessment for the license application (TSPA-LA). A screening decision, either Included or Excluded, is given for each FEP along with the technical basis for screening decisions. This information is required by the U.S. Nuclear Regulatory Commission (NRC) at 10 CFR 63.113 (d, e, and f) (DIRS 156605). The system-level FEPs addressed in this report typically are overarching in nature, rather than being focused on a particular process or subsystem. As a result, they are best dealt with at the system level rather than addressed within supporting process-level or subsystem-level analyses and models reports. The system-level FEPs also tend to be directly addressed by regulations, guidance documents, or assumptions listed in the regulations; or are addressed in background information used in development of the regulations. For included FEPs, this analysis summarizes the implementation of the FEP in the TSPA-LA (i.e., how the FEP is included). For excluded FEPs, this analysis provides the technical basis for exclusion from the TSPA-LA (i.e., why the FEP is excluded). The initial version of this report (Revision 00) was developed to support the total system performance assessment for site recommendation (TSPA-SR). This revision addresses the license application (LA) FEP List (DIRS 170760).

  4. Features, Events, and Processes: system Level

    International Nuclear Information System (INIS)

    The purpose of this analysis report is to evaluate and document the inclusion or exclusion of the system-level features, events, and processes (FEPs) with respect to modeling used to support the total system performance assessment for the license application (TSPA-LA). A screening decision, either Included or Excluded, is given for each FEP along with the technical basis for screening decisions. This information is required by the U.S. Nuclear Regulatory Commission (NRC) at 10 CFR 63.113 (d, e, and f) (DIRS 156605). The system-level FEPs addressed in this report typically are overarching in nature, rather than being focused on a particular process or subsystem. As a result, they are best dealt with at the system level rather than addressed within supporting process-level or subsystem-level analyses and models reports. The system-level FEPs also tend to be directly addressed by regulations, guidance documents, or assumptions listed in the regulations; or are addressed in background information used in development of the regulations. For included FEPs, this analysis summarizes the implementation of the FEP in the TSPA-LA (i.e., how the FEP is included). For excluded FEPs, this analysis provides the technical basis for exclusion from the TSPA-LA (i.e., why the FEP is excluded). The initial version of this report (Revision 00) was developed to support the total system performance assessment for site recommendation (TSPA-SR). This revision addresses the license application (LA) FEP List (DIRS 170760)

  5. Biodiversity at the Ecosystem Level - Patterns and Processes

    DEFF Research Database (Denmark)

    levels of organization? How may GBIF (Global Biodiversity Information Facility) deal with ecosystem level data and informatics? The conference had two important goals. The first was to present an overview of contemporary research related to ecosystem level biodiversity and the second was to help GBIF......This publication contains the presentations and discussions from the second DanBIF conference, entitled Biodiversity at the Ecosystem Level – Patterns and Processes. The questions asked at this conference were: What is biodiversity at the ecosystem level? How is it related to biodiversity at other...... formulate a strategy for dealing with biodiversity above the species and molecular levels and make data available for the end-users....

  6. Towards an Upper-Level Ontology for Molecular Biology

    OpenAIRE

    Schulz, Stefan; Beisswanger, Elena; Wermter, Joachim; Hahn, Udo

    2006-01-01

    There is a growing need for the general-purpose description of the basic ontological entities in the life sciences domain. Up until now, upper-level models are mainly purpose-driven, such as the GENIA ontology, originally devised as a vocabulary for corpus annotation. As an alternative, we here present BioTop, a description-logic-based top-level ontology for molecular biology, as an ontologically more conscious re-design of the GENIA ontology.

  7. A Process Calculus for Molecular Interaction Maps

    OpenAIRE

    Roberto Barbuti; Andrea Maggiolo-Schettini; Paolo Milazzo; Giovanni Pardini; Aureliano Rama

    2009-01-01

    We present the MIM calculus, a modeling formalism with a strong biological basis, which provides biologically-meaningful operators for representing the interaction capabilities of molecular species. The operators of the calculus are inspired by the reaction symbols used in Molecular Interaction Maps (MIMs), a diagrammatic notation used by biologists. Models of the calculus can be easily derived from MIM diagrams, for which an unambiguous and executable interpretation is thus obtained. We give...

  8. Information storage at the molecular level - The design of a molecular shift register memory

    Science.gov (United States)

    Beratan, David N.; Onuchic, Jose Nelson; Hopfield, J. J.

    1989-01-01

    The control of electron transfer rates is discussed and a molecular shift register memory at the molecular level is described. The memory elements are made up of molecules which can exist in either an oxidized or reduced state and the bits can be shifted between the cells with photoinduced electron transfer reactions. The device integrates designed molecules onto a VLSI substrate. A control structure to modify the flow of information along a shift register is indicated schematically.

  9. Wafer level 3-D ICs process technology

    CERN Document Server

    Tan, Chuan Seng; Reif, L Rafael

    2009-01-01

    This book focuses on foundry-based process technology that enables the fabrication of 3-D ICs. The core of the book discusses the technology platform for pre-packaging wafer lever 3-D ICs. However, this book does not include a detailed discussion of 3-D ICs design and 3-D packaging. This is an edited book based on chapters contributed by various experts in the field of wafer-level 3-D ICs process technology. They are from academia, research labs and industry.

  10. The level of motivation process in company

    OpenAIRE

    HAVLÍČKOVÁ, Eliška

    2014-01-01

    The aim of this diploma thesis is to analyze and assess the level of the motivation process in the company Elektrárny Opatovice, a.s. This thesis is divided into two sections, theoretical and practial. The theoretical section, contains literature data related to management and motivation. Information expressed in the theoretical section, is based on literature contained in the literature review. In the practical section, information is applied from the theoretical section. Concurrently, there...

  11. Nanoparticles of copper stimulate angiogenesis at systemic and molecular level.

    Science.gov (United States)

    Mroczek-Sosnowska, Natalia; Sawosz, Ewa; Vadalasetty, Krishna Prasad; Łukasiewicz, Monika; Niemiec, Jan; Wierzbicki, Mateusz; Kutwin, Marta; Jaworski, Sławomir; Chwalibog, André

    2015-01-01

    Copper is a key element affecting blood vessel growth and muscle development. However, the ions released from Cu salts are toxic. Given their specific physicochemical properties, nanoparticles of Cu (NanoCu) may have different bioactivity and affect the development of blood vessel and muscles in a different manner than Cu salts. The objective of the study was to evaluate the influence of NanoCu on embryo development and angiogenesis at the systemic and molecular level, in experiments using a chick embryo model. Fertilized chicken eggs were divided into a control group, and groups injected with a placebo, CuSO4 or NanoCu. Embryo development at the whole body level and molecular indices using an embryo chorioallantoic membrane model were measured during embryogenesis. The present study indicated for the first time that NanoCu have pro-angiogenic properties at the systemic level, to a greater degree than CuSO4 salt. The properties of NanoCu were confirmed at the molecular level, demonstrating significant effects on mRNA concentration and on mRNA gene expression of all pro-angiogenic and pro-proliferative genes measured herein. PMID:25741768

  12. Nanoparticles of Copper Stimulate Angiogenesis at Systemic and Molecular Level

    Directory of Open Access Journals (Sweden)

    Natalia Mroczek-Sosnowska

    2015-03-01

    Full Text Available Copper is a key element affecting blood vessel growth and muscle development. However, the ions released from Cu salts are toxic. Given their specific physicochemical properties, nanoparticles of Cu (NanoCu may have different bioactivity and affect the development of blood vessel and muscles in a different manner than Cu salts. The objective of the study was to evaluate the influence of NanoCu on embryo development and angiogenesis at the systemic and molecular level, in experiments using a chick embryo model. Fertilized chicken eggs were divided into a control group, and groups injected with a placebo, CuSO4 or NanoCu. Embryo development at the whole body level and molecular indices using an embryo chorioallantoic membrane model were measured during embryogenesis. The present study indicated for the first time that NanoCu have pro-angiogenic properties at the systemic level, to a greater degree than CuSO4 salt. The properties of NanoCu were confirmed at the molecular level, demonstrating significant effects on mRNA concentration and on mRNA gene expression of all pro-angiogenic and pro-proliferative genes measured herein.

  13. Wiped-Film Molecular Distillation Process

    Institute of Scientific and Technical Information of China (English)

    LI Guobing; ZHANG Xubin; XU Chunjian; ZHOU Ming

    2005-01-01

    Based on the Bhatnagar-Gross-Krook equation, a new scheme of wiped-film molecular distillation for two components in the presenceof inert gas is developed. The equations in the scheme are solved numerically by the method of finite difference and iteration. The new scheme is used to simulate the molecular distillation of dibutyl phthalate and dibutyl sebacate (DBP-DBS) mixture. The effects of the inert gas pressure, the distance between the evaporation surface and condensation surface, the rotation rate of blade, and the number of blades on the distillation rate and separation factor are discussed.

  14. Molecular-level investigation on electrochemical interfaces by Raman spectroscopy

    Institute of Scientific and Technical Information of China (English)

    TIAN, Zhong-Qun; REN, Bin

    2000-01-01

    The structure and dynamics of electrode/liquid interfaces play an increasingly important role in electrochemistry. Raman spectroscopy is capable of providing detailed structural information at molecular level and new insight into the interfacial structure, adsorption, reaction, electrocatalysis and corrosion. In this account we will summarize some progresses of surface Raman spectroscopy in the study of electrochemical interfaces, mainly based on our group's work, laying emphasis on the detection sensitivity, spectral resolution, time resolution and spatial resolution as well as the hyphenated technique.

  15. Processing system for low level radioactive waste

    International Nuclear Information System (INIS)

    Low level radioactive wastes are successively charged into a container while sliding a partition plate such that the wastes are kept substantially in a fully charged state in the direction of the height. Radiation rays from the low level radioactive wastes contained in the container are measured by a radiation dose measuring means constituted so as to be slidable together with the partition plate. Further, the weight of the low level radioactive wastes in the container is measured by the weight measuring means, and the radioactivity concentration per unit container is calculated by a calculation means based on the result of the measurement. Accordingly, the optimum storage period and the radioactivity level can be estimated on every containers. Further, since the measuring vessel is used also as a storage vessel, long time measurement can be conducted by measuring the radioactivity for the wastes successively to enable exact evaluation. Accordingly, it is possible to save the labors for processing operation and save the storage facility. (T.M.)

  16. Multi-level molecular modelling for plasma medicine

    International Nuclear Information System (INIS)

    Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasma–biomolecule interactions. (paper)

  17. Actinide geochemistry: from the molecular level to the real system.

    Science.gov (United States)

    Geckeis, Horst; Rabung, Thomas

    2008-12-12

    Geochemical processes leading to either mobilization or retention of radionuclides in an aquifer system are significantly influenced by their interaction with rock, sediment and colloid surfaces. Therefore, a sound safety assessment of nuclear waste disposal requires the elucidation and quantification of those processes. State-of-the-art analytical techniques as e.g. laser- and X-ray spectroscopy are increasingly applied to study solid-liquid interface reactions to obtain molecular level speciation insight. We have studied the sorption of trivalent lanthanides and actinides onto aluminium oxides, hydroxides and purified clay minerals by the time-resolved laser fluorescence spectroscopy and X-ray-absorption spectroscopy. Chemical constitution and structure of surface bound actinides are proposed based on spectroscopic information. Open questions still remain with regard to the exact nature of mineral surface ligands and the mineral/water interface. Similarities of spectroscopic data obtained for M(III) sorbed onto gamma-alumina, and clay minerals suggest the formation of very comparable inner-sphere surface complexes such as S-O-An(III)(OH)x(2-x)(H2O)5-x at pH > 5. Those speciation data are found consistent with those predicted by surface complexation modelling. The applicability of data obtained for pure mineral phases to actinide sorption onto heterogeneously composed natural clay rock is examined by experiments and by geochemical modelling. Good agreement of experiment and model calculations is found for U(VI) and trivalent actinide/lanthanide sorption to natural clay rock. The agreement of spectroscopy, geochemical modelling and batch experiments with natural rock samples and purified minerals increases the reliability in model predictions. The assessment of colloid borne actinide migration observed in various laboratory and field studies calls for detailed information on actinide-colloid interaction. Kinetic stabilization of colloid bound actinides can be due

  18. Tear film lipid layer: A molecular level view.

    Science.gov (United States)

    Cwiklik, Lukasz

    2016-10-01

    Human cornea is covered by an aqueous tear film, and the outermost layer of the tear film is coated by lipids. This so-called tear film lipid layer (TFLL) reduces surface tension of the tear film and helps with the film re-spreading after blinks. Alterations of tear lipids composition and properties are related to dry eye syndrome. Therefore, unveiling structural and functional properties of TFLL is necessary for understanding tear film function under both normal and pathological conditions. Key properties of TFLL, such as resistance against high lateral pressures and ability to spread at the tear film surface, are directly related to the chemical identity of TFLL lipids. Hence, a molecular-level description is required to get better insight into TFLL properties. Molecular dynamics simulations are particularly well suited for this task and they were recently used for investigating TFLL. The present review discusses molecular level organization and properties of TFLL as seen by these simulation studies. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg.

  19. A Multi-step and Multi-level approach for Computer Aided Molecular Design

    DEFF Research Database (Denmark)

    . The problem formulation step incorporates a knowledge base for the identification and setup of the design criteria. Candidate compounds are identified using a multi-level generate and test CAMD solution algorithm capable of designing molecules having a high level of molecular detail. A post solution step...... using an Integrated Computer Aided System (ICAS) for result analysis and verification is included in the methodology. Keywords: CAMD, separation processes, knowledge base, molecular design, solvent selection, substitution, group contribution, property prediction, ICAS Introduction The use of Computer...

  20. The beauty of knots at the molecular level.

    Science.gov (United States)

    Sauvage, Jean-Pierre; Amabilino, David B

    2012-01-01

    What makes a given object look beautiful to the observer, be it in the macroscopic world or at the molecular level? This very general question will be briefly addressed at the beginning of this essay, in relation to contemporary molecular chemistry and biology, leading to the general statement that, most of the time, beauty is tightly connected to function as well as to the cultural background of the observer. The main topic of the present article will be that of topologically non-trivial molecules or molecular ensembles and the fascination that such species have exerted on molecular or solid state chemists. Molecules with a graph identical to Kuratowski's K₅ or K₃,₃ graphs are indeed highly attractive from an aesthetical viewpoint, but perhaps even more fascinating and beautiful are molecular knots. A general discussion will be devoted to these compounds, which are still considered as exotic species because of the very limited number of efficient synthetic strategies leading to their preparation. Particularly efficient are templated approaches based either on transition metals such as copper(I) or on organic groups able to form hydrogen bonds or acceptor-donor stacks. A particularly noteworthy property of knots, and in particular of the trefoil knot, is their topological chirality. The isolation of both enantiomers of the trefoil knot (3₁) could be achieved and showed that such species have fascinating chiroptical properties. Finally, various routes to more complex and beautiful knots than the trefoil knot, which is the simplest non-trivial knot, will be discussed in line with the remarkable ability of transition metals to gather and orient in a very precise fashion several organic components in their coordination spheres, thus leading to synthetic precursors displaying geometries which are perfectly well adapted to the preparation of the desired knots or links.

  1. Improving Molecular Level Chemical Speciation of Organic Aerosols

    Science.gov (United States)

    Worton, D. R.; Decker, M.; Isaacman, G. A.; Chan, A.; Wilson, K. R.; Goldstein, A. H.

    2013-12-01

    A substantial fraction of fine mode aerosols are organic with the majority formed in the atmosphere through oxidation of gas phase compounds emitted from a variety of natural and man-made sources. As a result, organic aerosols are comprised of thousands of individual organic species whose complexity increases exponentially with carbon number and degree of atmospheric oxidation. Chemical characterization of individual compounds present in this complex mixture provides information on sources and transformation processes that are critical for apportioning organic carbon from an often convoluted mixture of sources and to constrain oxidation mechanisms needed for atmospheric models. These compounds also affect the physical and optical properties of the aerosol but the vast majority remain unidentified and missing from published mass spectral libraries because of difficulties in separating and identifying them. We have developed improved methodologies for chemical identification in order to better understand complex environmental mixtures. Our approach has been to combine two-dimensional gas chromatography with high resolution time of flight mass spectrometry (GC×GC-HRTOFMS) and both traditional electron ionization (EI) and vacuum ultraviolet (VUV) photoionization. GC×GC provides improved separation of individual compounds over traditional one dimensional GC and minimizes co-elution of peaks resulting in mass spectra that are virtually free of interferences. VUV ionization is a ';soft' ionization technique that reduces fragmentation and enhances the abundance of the parent or molecular ion, which when combined with high resolution mass spectrometry can provide molecular formulas for chromatographic peaks. We demonstrate our methodology by applying it to identify more than 500 individual compounds in aerosol filter samples collected at Blodgett Forest, a rural site in the Sierra Nevada Mountains. Using the EI NIST mass spectral library and molecular formulas determined

  2. Molecular solution processing of metal chalcogenide thin film solar cells

    Science.gov (United States)

    Yang, Wenbing

    The barrier to utilize solar generated electricity mainly comes from their higher cost relative to fossil fuels. However, innovations with new materials and processing techniques can potentially make cost effective photovoltaics. One such strategy is to develop solution processed photovoltaics which avoid the expensive vacuum processing required by traditional solar cells. The dissertation is mainly focused on two absorber material system for thin film solar cells: chalcopyrite CuIn(S,Se)2 (CISS) and kesterite Cu2ZnSn(S,Se) 4 organized in chronological order. Chalcopyrite CISS is a very promising material. It has been demonstrated to achieve the highest efficiency among thin film solar cells. Scaled-up industry production at present has reached the giga-watt per year level. The process however mainly relies on vacuum systems which account for a significant percentage of the manufacturing cost. In the first section of this dissertation, hydrazine based solution processed CISS has been explored. The focus of the research involves the procedures to fabricate devices from solution. The topics covered in Chapter 2 include: precursor solution synthesis with a focus on understanding the solution chemistry, CISS absorber formation from precursor, properties modification toward favorable device performance, and device structure innovation toward tandem device. For photovoltaics to have a significant impact toward meeting energy demands, the annual production capability needs to be on TW-level. On such a level, raw materials supply of rare elements (indium for CIS or tellurium for CdTe) will be the bottleneck limiting the scalability. Replacing indium with zinc and tin, earth abundant kesterite CZTS exhibits great potential to reach the goal of TW-level with no limitations on raw material availability. Chapter 3 shows pioneering work towards solution processing of CZTS film at low temperature. The solution processed devices show performances which rival vacuum

  3. VUV diagnostic of electron impact processes in low temperature molecular hydrogen plasma

    CERN Document Server

    Komppula, J

    2015-01-01

    Novel methods for diagnostics of molecular hydrogen plasma processes, such as ionization, production of high vibrational levels, dissociation of molecules via excitation to singlet and triplet states and production of metastable states, are presented for molecular hydrogen plasmas in corona equilibrium. The methods are based on comparison of rate coefficients of plasma processes and optical emission spectroscopy of lowest singlet and triplet transitions, i.e. Lyman-band ($B^1\\Sigma^+_u \\rightarrow X^1\\Sigma^+_g$) and molecular continuum ($a^3\\Sigma^+_g \\rightarrow b^3\\Sigma^+_u$), of the hydrogen molecule in VUV wavelength range. Comparison of rate coefficients of spin-allowed and/or spin-forbidden excitations reduces the uncertainty caused by the non-equilibrium distributions of electron energy and molecular vibrational level, which are typically known poorly in plasma sources. The described methods are applied to estimate the rates of various plasma processes in a filament arc discharge.

  4. Unified treatment of dissociation and ionization processes in molecular hydrogen

    International Nuclear Information System (INIS)

    A theoretical procedure is introduced which yields eigenvalues and eigenvectors of the reactance matrix pertaining to competing dissociation and ionization processes in molecular Rydberg states. A calculation is set up in terms of adiabatic (nuclear-coordinate dependent) quantum defects μ(R) which contain the essence of the physics of the excited molecular complex at short range. The application to preionized and predissociated resonances in the H2 spectrum yields good agreement with experiment

  5. Modelling molecular mechanisms: a framework of scientific reasoning to construct molecular-level explanations for cellular behaviour

    NARCIS (Netherlands)

    van Mil, M.H.W.; Boerwinkel, D.J.; Waarlo, A.J.

    2013-01-01

    Although molecular-level details are part of the upper-secondary biology curriculum in most countries, many studies report that students fail to connect molecular knowledge to phenomena at the level of cells, organs and organisms. Recent studies suggest that students lack a framework to reason about

  6. Modelling Molecular Mechanisms: A Framework of Scientific Reasoning to Construct Molecular-Level Explanations for Cellular Behaviour

    Science.gov (United States)

    van Mil, Marc H. W.; Boerwinkel, Dirk Jan; Waarlo, Arend Jan

    2013-01-01

    Although molecular-level details are part of the upper-secondary biology curriculum in most countries, many studies report that students fail to connect molecular knowledge to phenomena at the level of cells, organs and organisms. Recent studies suggest that students lack a framework to reason about complex systems to make this connection. In this…

  7. Design strategies for the molecular level synthesis of supported catalysts.

    Science.gov (United States)

    Wegener, Staci L; Marks, Tobin J; Stair, Peter C

    2012-02-21

    -resolution solid state NMR, UV-visible diffuse reflectance (DRS), UV-Raman, and X-ray absorption spectroscopies to characterize supported catalysts. We demonstrate that it is possible to tailor and isolate defined surface species using a molecularly oriented approach. We anticipate that advances in catalyst design and synthesis will lead to a better understanding of catalyst structure and function and, thus, to advances in existing catalytic processes and the development of new technologies. PMID:22004451

  8. 1978 bibliography of atomic and molecular processes. [Bibliography

    Energy Technology Data Exchange (ETDEWEB)

    1980-03-01

    This annotated bibliography lists 2557 works on atomic and molecular processes reported in publications dated 1978. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors.

  9. 1979 bibliography of atomic and molecular processes. [Bibliography

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-08-01

    This annotated bibliography lists 2146 works on atomic and molecular processes reported in publications dated 1979. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory, to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the country of origin of the first author. Following the bibliographical listing are indexes of reactants and authors.

  10. Prospects for exploring molecular developmental processes in Haemonchus contortus.

    Science.gov (United States)

    Nikolaou, S; Gasser, R B

    2006-07-01

    Haemonchus contortus of small ruminants is a parasitic nematode of major socio-economic importance world-wide. While there is considerable knowledge of the morphological changes which take place during the life cycle of H. contortus, very little is understood about the molecular and biochemical processes which govern developmental changes in the parasite. Recent technological advances and the imminent genomic sequence for H. contortus provide unique opportunities to investigate the molecular basis of such processes in parasitic nematodes. This article reviews molecular and biochemical aspects of development in H. contortus, reports on some recent progress on signal transduction molecules in this parasite and emphasises the opportunities that new technologies and the free-living nematode, Caenorhabditis elegans, offer for investigating developmental aspects in H. contortus and related strongylid nematodes, also in relation to developing novel approaches for control. PMID:16759659

  11. A Study of molecular cooling via Sisyphus processes

    CERN Document Server

    Comparat, Daniel

    2014-01-01

    We present a study of Sisyphus cooling of molecules: the scattering of a single-photon remove a substantial amount of the molecular kinetic energy and an optical pumping step allow to repeat the process. A review of the produced cold molecules so far indicates that the method can be implemented for most of them, making it a promising method able to produce a large sample of molecules at sub-mK temperature. Considerations of the required experimental parameters, for instance the laser power and linewidth or the trap anisotropy and dimensionality, are given. Rate equations, as well as scattering and dipolar forces, are solved using Kinetic Monte Carlo methods for several lasers and several levels. For NH molecules, such detailed simulation predicts a 1000-fold temperature reduction and an increase of the phase space density by a factor of 10^7 . Even in the case of molecules with both low Franck-Condon coefficients and a non-closed pumping scheme, 60% of trapped molecules can be cooled from 100 mK to sub-mK tem...

  12. Information processing at single neuron level

    OpenAIRE

    Vidybida, A. K.

    2007-01-01

    Based on numerical simulation of Hodgkin and Huxley type neuron stimulated from many synaptic inputs, an abstract concept of signal processing in individual neuron is proposed. In the concept proposed, neuron performs binding of synaptic inputs into a single output event, based on the degree of temporal coherence between the inputs. Inhibition serves as controlling factor of this type of binding.

  13. Mapping hydrophobicity on the protein molecular surface at atom-level resolution.

    Directory of Open Access Journals (Sweden)

    Dan V Nicolau

    Full Text Available A precise representation of the spatial distribution of hydrophobicity, hydrophilicity and charges on the molecular surface of proteins is critical for the understanding of the interaction with small molecules and larger systems. The representation of hydrophobicity is rarely done at atom-level, as this property is generally assigned to residues. A new methodology for the derivation of atomic hydrophobicity from any amino acid-based hydrophobicity scale was used to derive 8 sets of atomic hydrophobicities, one of which was used to generate the molecular surfaces for 35 proteins with convex structures, 5 of which, i.e., lysozyme, ribonuclease, hemoglobin, albumin and IgG, have been analyzed in more detail. Sets of the molecular surfaces of the model proteins have been constructed using spherical probes with increasingly large radii, from 1.4 to 20 Å, followed by the quantification of (i the surface hydrophobicity; (ii their respective molecular surface areas, i.e., total, hydrophilic and hydrophobic area; and (iii their relative densities, i.e., divided by the total molecular area; or specific densities, i.e., divided by property-specific area. Compared with the amino acid-based formalism, the atom-level description reveals molecular surfaces which (i present an approximately two times more hydrophilic areas; with (ii less extended, but between 2 to 5 times more intense hydrophilic patches; and (iii 3 to 20 times more extended hydrophobic areas. The hydrophobic areas are also approximately 2 times more hydrophobicity-intense. This, more pronounced "leopard skin"-like, design of the protein molecular surface has been confirmed by comparing the results for a restricted set of homologous proteins, i.e., hemoglobins diverging by only one residue (Trp37. These results suggest that the representation of hydrophobicity on the protein molecular surfaces at atom-level resolution, coupled with the probing of the molecular surface at different geometric

  14. Engineering Business Processes with Service Level Agreements

    OpenAIRE

    Frankova, Ganna

    2010-01-01

    Web services' features of autonomy, platform-independence, readiness to be described, published, discovered, and orchestrated are increasingly exploited by companies to build massively distributed and loosely coupled interoperable applications. Enterprises not only export their functionalities as Web services, but also develop their business process to be Web service-based. Since services may be offered by different providers, non-functional properties, which go from execution time, costs, up...

  15. Manipulating the conduction process of a molecular resonant tunneling diode

    International Nuclear Information System (INIS)

    In this work we propose two methods to manipulate the conduction process in a molecular resonant tunneling diode. In the first proposal we make use of the fact that by twisting the molecule along the long axis, we can generate a nonlinear coupling between the conduction electrons and the phonons. In the second proposal, we allow a light of appropriate frequency to pump the electrons from the ground state to the first excited state. This mechanism generates an additional current across the molecular resonant tunneling diode. (author)

  16. Formation of a molecular ion by photoassociative Raman processes

    CERN Document Server

    Sardar, Dibyendu; Pal, Arpita; Deb, Bimalendu

    2016-01-01

    We show theoretically that it is possible to form a cold molecular ion from a pair of colliding atom and ion at low energy by photoassociative two-photon Raman processes. We explore the possibility of stimulated Raman adiabatic passage (STIRAP) from the continuum of ion-atom scattering states to an ionic molecular state. We provide physical conditions under which coherent population transfer is possible in stimulated Raman photoassociation. Our results are important for experimental realization of PA in ion-atom cold collisions.

  17. Advances Towards Synthetic Machines at the Molecular and Nanoscale Level

    Directory of Open Access Journals (Sweden)

    Kristina Konstas

    2010-06-01

    Full Text Available The fabrication of increasingly smaller machines to the nanometer scale can be achieved by either a “top-down” or “bottom-up” approach. While the former is reaching its limits of resolution, the latter is showing promise for the assembly of molecular components, in a comparable approach to natural systems, to produce functioning ensembles in a controlled and predetermined manner. In this review we focus on recent progress in molecular systems that act as molecular machine prototypes such as switches, motors, vehicles and logic operators.

  18. Theoretical analysis of dynamic processes for interacting molecular motors

    International Nuclear Information System (INIS)

    Biological transport is supported by the collective dynamics of enzymatic molecules that are called motor proteins or molecular motors. Experiments suggest that motor proteins interact locally via short-range potentials. We investigate the fundamental role of these interactions by carrying out an analysis of a new class of totally asymmetric exclusion processes, in which interactions are accounted for in a thermodynamically consistent fashion. This allows us to explicitly connect microscopic features of motor proteins with their collective dynamic properties. A theoretical analysis that combines various mean-field calculations and computer simulations suggests that the dynamic properties of molecular motors strongly depend on the interactions, and that the correlations are stronger for interacting motor proteins. Surprisingly, it is found that there is an optimal strength of interactions (weak repulsion) that leads to a maximal particle flux. It is also argued that molecular motor transport is more sensitive to attractive interactions. Applications of these results for kinesin motor proteins are discussed. (paper)

  19. Atomic and molecular processes in JT-60U divertor plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Takenaga, H.; Shimizu, K.; Itami, K. [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment] [and others

    1997-01-01

    Atomic and molecular data are indispensable for the understanding of the divertor characteristics, because behavior of particles in the divertor plasma is closely related to the atomic and molecular processes. In the divertor configuration, heat and particles escaping from the main plasma flow onto the divertor plate along the magnetic field lines. In the divertor region, helium ash must be effectively exhausted, and radiation must be enhanced for the reduction of the heat load onto the divertor plate. In order to exhaust helium ash effectively, the difference between behavior of neutral hydrogen (including deuterium and tritium) and helium in the divertor plasma should be understood. Radiation from the divertor plasma generally caused by the impurities which produced by the erosion of the divertor plate and/or injected by gas-puffing. Therefore, it is important to understand impurity behavior in the divertor plasma. The ions hitting the divertor plate recycle through the processes of neutralization, reflection, absorption and desorption at the divertor plates and molecular dissociation, charge-exchange reaction and ionization in the divertor plasma. Behavior of hydrogen, helium and impurities in the divertor plasmas can not be understood without the atomic and molecular data. In this report, recent results of the divertor study related to the atomic and molecular processes in JT-60U were summarized. Behavior of neural deuterium and helium was discussed in section 2. In section 3, the comparisons between the modelling of the carbon impurity transport and the measurements of C II and C IV were discussed. In section 4, characteristics of the radiative divertor using Ne puffing were reported. The new diagnostic method for the electron density and temperature in the divertor plasmas using the intensity ratios of He I lines was described in section 5. (author)

  20. Molecular-Level Design of Heterogeneous Chiral Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Francisco Zaera

    2012-03-21

    , and the development of ways to imprint chiral centers on achiral solid surfaces. Chiral catalysis is not only a problem of great importance in its own right, but also the ultimate test of how to control selectivity in catalysis. The time is ripe for fundamental work in heterogeneous chiral catalysis to provide the U.S. with a leadership role in developing the next generation of catalytic processes for medicinal and agrochemical manufacturing. Our team provides the required expertise for a synergistic and comprehensive integration of physical and chemical experimentation with solid state and molecular reactivity theories to solve this problem.

  1. Ultrafast molecular processes at the short-wavelength regime

    Science.gov (United States)

    Picon, A.; Lehmann, C. S.; Bostedt, C.; Rudenko, A.; Rolles, D.; Marinelli, A.; Young, L.; Pratt, S. T.; Southworth, S. H.

    2016-05-01

    Fundamental molecular processes that underlie chemical reactivity and biological processes typically involve intramolecular dynamics consisting of nuclear motion and the flow of charge and energy across atomic sites. Examples include photosynthesis, electron transfer in biomolecules, and molecular fragmentation. Molecular phenomena initiated by the absorption of an XUV/x-ray photon is one of the most challenging questions for the new generation of XUV/x-ray sources. New capabilities at accelerator-based are continuously being developed, being possible to nowadays generate two-color XUV/x-ray pulses with controlled time delay. The site-specificity of those photons allow the excitation of inner-shell electrons in a particular site of the molecule and, with a controlled time delay, the probing of the induced intramolecular dynamics in another site of the same molecule, opening the door to the unexplored field of intramolecular processes initiated by short-wavelength photons. Also, novel XUV/x-ray sources allow the generation of two-color pulses with a high spatio-temporal degree of coherence, suitable for quantum control schemes involving inner-shell electrons. In this talk, we present new theoretical and experimental results towards this direction. This work is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, under Contract No. DE-AC02-06CH11357.

  2. Secondary ionization process in laser induced breakdown of molecular gases

    International Nuclear Information System (INIS)

    We studied the separate effect of photo-ionization and collisional ionization of the molecular electronic excited states on the ionization growth rate of nitrogen irradiated with 10 ns pulse of Nd-YAG laser radiation at pressures 7.6x102, 1.79x103 and 5.34x103 Torr. It was found that photo-ionization processes play an important role in enhancing the ionization growth rate at pressures of 7.6x102 Torr. At higher pressures, where there is excess of electron density and hence excited molecule density, collisional ionization processes are dominant. (author). 6 refs, 3 figs

  3. RNA processing-associated molecular mechanisms of neurodegenerative diseases.

    Science.gov (United States)

    Tang, Anna Y

    2016-08-01

    Dysfunctions of RNA processing and mutations of RNA binding proteins (RBPs) play a fundamental role in the pathogenesis of many neurodegenerative diseases. To elucidate the function of RNA processing and RBPs mutations in neuronal cells and to increase our understanding on the pathogenic mechanisms of neurodegeneration, I have reviewed recent advances on RNA processing-associated molecular mechanisms of neurodegenerative diseases, including RBPs-mediated dysfunction of RNA processing, dysfunctional microRNA (miRNA)-based regulation of gene expression, and oxidative RNA modification. I have focused on neurodegeneration induced by RBPs mutations, by dysfunction of miRNA regulation, and by the oxidized RNAs within neurons, and discuss how these dysfunctions have pathologically contributed to neurodegenerative diseases. The advances overviewed above will be valuable to basic investigation and clinical application of target diagnostic tests and therapies.

  4. Molecular-level Design of Heterogeneous Chiral Catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Gellman, Andrew John [Carnegie Mellon University; Sholl, David S. [Georgia Institute of Technology; Tysoe, Wilfred T. [University of Wisconsin - Milwaukee; Zaera, Francisco [University of California at Riverside

    2013-04-28

    Understanding and controlling selectivity is one of the key challenges in heterogeneous catalysis. Among problems in catalytic selectivity enantioselectivity is perhaps the most the most challenging. The primary goal of the project on “Molecular-level Design of Heterogeneous Chiral Catalysts” is to understand the origins of enantioselectivity on chiral heterogeneous surfaces and catalysts. The efforts of the project team include preparation of chiral surfaces, characterization of chiral surfaces, experimental detection of enantioselectivity on such surfaces and computational modeling of the interactions of chiral probe molecules with chiral surfaces. Over the course of the project period the team of PI’s has made some of the most detailed and insightful studies of enantioselective chemistry on chiral surfaces. This includes the measurement of fundamental interactions and reaction mechanisms of chiral molecules on chiral surfaces and leads all the way to rationale design and synthesis of chiral surfaces and materials for enantioselective surface chemistry. The PI’s have designed and prepared new materials for enantioselective adsorption and catalysis. Naturally Chiral Surfaces • Completion of a systematic study of the enantiospecific desorption kinetics of R-3-methylcyclohexanone (R-3-MCHO) on 9 achiral and 7 enantiomeric pairs of chiral Cu surfaces with orientations that span the stereographic triangle. • Discovery of super-enantioselective tartaric acid (TA) and aspartic acid (Asp) decomposition as a result of a surface explosion mechanism on Cu(643)R&S. Systematic study of super-enantiospecific TA and Asp decomposition on five enantiomeric pairs of chiral Cu surfaces. • Initial observation of the enantiospecific desorption of R- and S-propylene oxide (PO) from Cu(100) imprinted with {3,1,17} facets by L-lysine adsorption. Templated Chiral Surfaces • Initial observation of the enantiospecific desorption of R- and S-PO from Pt(111) and Pd(111

  5. QUALITY IMPROVEMENT MODEL AT THE MANUFACTURING PROCESS PREPARATION LEVEL

    OpenAIRE

    Dusko Pavletic; Mirko Sokovic

    2009-01-01

    The paper expresses base for an operational quality improvement model at the manufacturing process preparation level. A numerous appropriate related quality assurance and improvement methods and tools are identified. Main manufacturing process principles are investigated in order to scrutinize one general model of manufacturing process and to define a manufacturing process preparation level. Development and introduction of the operational quality improvement model is based on a research condu...

  6. Molecular and Supramolecular Information Processing From Molecular Switches to Unconventional Computing

    CERN Document Server

    Katz, Evgeny

    2012-01-01

    Edited by a renowned and much cited chemist, this book covers the whole span of molecular computers that are based on non-biological systems. The contributions by all the major scientists in the field provide an excellent overview of the latest developments in this rapidly expanding area. A must-have for all researchers working on this very hot topic. Perfectly complements Biomolecular Information Processing, also by Prof. Katz, and available as a two-volume set.

  7. Effect of processing on carbon molecular sieve structure and performance

    KAUST Repository

    Das, Mita

    2010-11-01

    Sub-micron sized carbon molecular sieve (CMS) materials were produced via ball milling for subsequent use in hybrid material formation. A detailed analysis of the effects of the milling process in the presence of different milling environments is reported. The milling process apparently alters the molecular scale structure and properties of the carbon material. Three cases: unmilled, air milled and nitrogen milled, were analyzed in this work. The property changes were probed using equilibrium sorption experiments with different gases. Furthermore, WAXD and BET results also showed differences between milling processes. Finally in order to improve the interfacial polymer-sieve region of hybrid membranes, the CMS surface was chemically modified with a linkage unit capable of covalently bonding the polymer to the sieve. A published single-wall carbon nanotube (SWCNTs) modification method was adopted to attach a primary aromatic amine to the surface. Several aspects including rigidity, chemical composition, bulky groups and length were considered in selecting the preferred linkage unit. Fortunately kinetic and equilibrium sorption properties of the modified sieves showed very little difference from unmodified samples, suggesting that the linkage unit is not excessively filling or obstructing access to the pores of the CMSs during the modification process. © 2010 Elsevier Ltd. All rights reserved.

  8. Application of statistical process control to qualitative molecular diagnostic assays

    LENUS (Irish Health Repository)

    O'Brien, Cathal P.

    2014-11-01

    Modern pathology laboratories and in particular high throughput laboratories such as clinical chemistry have developed a reliable system for statistical process control (SPC). Such a system is absent from the majority of molecular laboratories and where present is confined to quantitative assays. As the inability to apply SPC to an assay is an obvious disadvantage this study aimed to solve this problem by using a frequency estimate coupled with a confidence interval calculation to detect deviations from an expected mutation frequency. The results of this study demonstrate the strengths and weaknesses of this approach and highlight minimum sample number requirements. Notably, assays with low mutation frequencies and detection of small deviations from an expected value require greater sample numbers to mitigate a protracted time to detection. Modeled laboratory data was also used to highlight how this approach might be applied in a routine molecular laboratory. This article is the first to describe the application of SPC to qualitative laboratory data.

  9. Some considerations on coastal processes relevant to sea level rise

    OpenAIRE

    Mehta, Ashish J.; Dean, Robert G.; Dally, William R.; Montague, Clay L.

    1987-01-01

    The effects of potential sea level rise on the shoreline and shore environment have been briefly examined by considering the interactions between sea level rise and relevant coastal processes. These interactions have been reviewed beginning with a discussion of the need to reanalyze previous estimates of eustatic sea level rise and compaction effects in water level measurement. This is followed by considerations on sea level effects on coastal and estuarine tidal ranges, storm ...

  10. A Better Insight Into IT Contribution by Process Level Structure

    DEFF Research Database (Denmark)

    Shahim, Nazli; Møller, Charles

    2013-01-01

    Creation of IT business value through its impact on value chain processes made the objective of this research to compare and differentiate IT role at both process and firm levels. A discussion about IT’s impact at both levels are made through previous theoretical and empirical studies. The discus...

  11. Application of statistical process control to qualitative molecular diagnostic assays.

    Directory of Open Access Journals (Sweden)

    Cathal P O'brien

    2014-11-01

    Full Text Available Modern pathology laboratories and in particular high throughput laboratories such as clinical chemistry have developed a reliable system for statistical process control. Such a system is absent from the majority of molecular laboratories and where present is confined to quantitative assays. As the inability to apply statistical process control to assay is an obvious disadvantage this study aimed to solve this problem by using a frequency estimate coupled with a confidence interval calculation to detect deviations from an expected mutation frequency. The results of this study demonstrate the strengths and weaknesses of this approach and highlight minimum sample number requirements. Notably, assays with low mutation frequencies and detection of small deviations from an expected value require greater samples with a resultant protracted time to detection. Modelled laboratory data was also used to highlight how this approach might be applied in a routine molecular laboratory. This article is the first to describe the application of statistical process control to qualitative laboratory data.

  12. A Study of molecular cooling via Sisyphus processes

    OpenAIRE

    COMPARAT, Daniel

    2014-01-01

    We present a study of Sisyphus cooling of molecules: the scattering of a single-photon remove a substantial amount of the molecular kinetic energy and an optical pumping step allow to repeat the process. A review of the produced cold molecules so far indicates that the method can be implemented for most of them, making it a promising method able to produce a large sample of molecules at sub-mK temperature. Considerations of the required experimental parameters, for instance the laser power an...

  13. Molecular level water and solute transport in reverse osmosis membranes

    Science.gov (United States)

    Lueptow, Richard M.; Shen, Meng; Keten, Sinan

    2015-11-01

    The water permeability and rejection characteristics of six solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polymeric reverse osmosis (RO) membrane using non-equilibrium molecular dynamics simulations. Results indicate that water flux increases with an increasing fraction of percolated free volume in the membrane polymer structure. Solute molecules display Brownian motion and hop from pore to pore as they pass through the membrane. The solute rejection depends on both the size of the solute molecule and the chemical interaction of the solute with water and the membrane. When the open spaces in the polymeric structure are such that solutes have to shed at least one water molecule from their solvation shell to pass through the membrane molecular structure, the water-solute pair interaction energy governs solute rejection. Organic solutes more easily shed water molecules than ions to more readily pass through the membrane. Hydrogen-bonding sites for molecules like urea also lead to a higher rejection. These findings underline the importance of the solute's solvation shell and solute-water-membrane chemistry in solute transport and rejection in RO membranes. Funded by the Institute for Sustainability and Energy at Northwestern with computing resources from XSEDE (NSF grant ACI-1053575).

  14. Oxidized phosphatidylcholines in membrane-level cellular signaling: from biophysics to physiology and molecular pathology.

    Science.gov (United States)

    Volinsky, Roman; Kinnunen, Paavo K J

    2013-06-01

    The oxidation of lipids has been shown to impact virtually all cellular processes. The paradigm has been that this involvement is due to interference with the functions of membrane-associated proteins. It is only recently that methodological advances in molecular-level detection and identification have begun to provide insights into oxidative lipid modification and its involvement in cell signaling as well as in major diseases and inflammation. Extensive evidence suggests a correlation between lipid peroxidation and degenerative neurological diseases such as Parkinson's and Alzheimer's, as well as type 2 diabetes and cancer. Despite the obvious relevance of understanding the molecular basis of the above ailments, the exact modes of action of oxidized lipids have remained elusive. In this minireview, we summarize recent findings on the biophysical characteristics of biomembranes following oxidative derivatization of their lipids, and how these altered properties are involved in both physiological processes and major pathological conditions. Lipid-bearing, oxidatively truncated and functionalized acyl chains are known to modify membrane bulk physical properties, such as thermal phase behavior, bilayer thickness, hydration and polarity profiles, as manifest in the altered structural dynamics of lipid bilayers, leading to augmented membrane permeability, fast lipid transbilayer diffusion (flip-flop), loss of lipid asymmetry (scrambling) and phase segregation (the formation of 'rafts'). These changes, together with the generated reactive lipid derivatives, can be further expected to interfere with lipid-protein interactions, influencing metabolic pathways, causing inflammation, the execution phase in apoptosis and initiating pathological processes. PMID:23506295

  15. In-Line Detection and Measurement of Molecular Contamination in Semiconductor Process Solutions

    Science.gov (United States)

    Wang, Jason; West, Michael; Han, Ye; McDonald, Robert C.; Yang, Wenjing; Ormond, Bob; Saini, Harmesh

    2005-09-01

    This paper discusses a fully automated metrology tool for detection and quantitative measurement of contamination, including cationic, anionic, metallic, organic, and molecular species present in semiconductor process solutions. The instrument is based on an electrospray ionization time-of-flight mass spectrometer (ESI-TOF/MS) platform. The tool can be used in diagnostic or analytical modes to understand process problems in addition to enabling routine metrology functions. Metrology functions include in-line contamination measurement with near real-time trend analysis. This paper discusses representative organic and molecular contamination measurement results in production process problem solving efforts. The examples include the analysis and identification of organic compounds in SC-1 pre-gate clean solution; urea, NMP (N-Methyl-2-pyrrolidone) and phosphoric acid contamination in UPW; and plasticizer and an organic sulfur-containing compound found in isopropyl alcohol (IPA). It is expected that these unique analytical and metrology capabilities will improve the understanding of the effect of organic and molecular contamination on device performance and yield. This will permit the development of quantitative correlations between contamination levels and process degradation. It is also expected that the ability to perform routine process chemistry metrology will lead to corresponding improvements in manufacturing process control and yield, the ability to avoid excursions and will improve the overall cost effectiveness of the semiconductor manufacturing process.

  16. Contrasting Levels of Molecular Evolution on the Mouse X Chromosome.

    Science.gov (United States)

    Larson, Erica L; Vanderpool, Dan; Keeble, Sara; Zhou, Meng; Sarver, Brice A J; Smith, Andrew D; Dean, Matthew D; Good, Jeffrey M

    2016-08-01

    The mammalian X chromosome has unusual evolutionary dynamics compared to autosomes. Faster-X evolution of spermatogenic protein-coding genes is known to be most pronounced for genes expressed late in spermatogenesis, but it is unclear if these patterns extend to other forms of molecular divergence. We tested for faster-X evolution in mice spanning three different forms of molecular evolution-divergence in protein sequence, gene expression, and DNA methylation-across different developmental stages of spermatogenesis. We used FACS to isolate individual cell populations and then generated cell-specific transcriptome profiles across different stages of spermatogenesis in two subspecies of house mice (Mus musculus), thereby overcoming a fundamental limitation of previous studies on whole tissues. We found faster-X protein evolution at all stages of spermatogenesis and faster-late protein evolution for both X-linked and autosomal genes. In contrast, there was less expression divergence late in spermatogenesis (slower late) on the X chromosome and for autosomal genes expressed primarily in testis (testis-biased). We argue that slower-late expression divergence reflects strong regulatory constraints imposed during this critical stage of sperm development and that these constraints are particularly acute on the tightly regulated sex chromosomes. We also found slower-X DNA methylation divergence based on genome-wide bisulfite sequencing of sperm from two species of mice (M. musculus and M. spretus), although it is unclear whether slower-X DNA methylation reflects development constraints in sperm or other X-linked phenomena. Our study clarifies key differences in patterns of regulatory and protein evolution across spermatogenesis that are likely to have important consequences for mammalian sex chromosome evolution, male fertility, and speciation.

  17. Molecular dynamics simulations of cluster fission and fusion processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia;

    2004-01-01

    groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual......Results of molecular dynamics simulations of fission reactions Na_10^2+ --> Na_7^+ +Na_3^+ and Na_18^2+ --> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic...... separation of the daughter fragments begins and/or forming a "neck" between the separating fragments. A novel algorithm for modeling the cluster growth process is described. This approach is based on dynamic search for the most stable cluster isomers and allows one to find the optimized cluster geometries...

  18. A novel purification process for dodecanedioic acid by molecular distillation

    Institute of Scientific and Technical Information of China (English)

    Jiang Yu; Xigang Yuan; Aiwu Zeng

    2015-01-01

    A novel purification process is involved to obtain the high purity [N 99%(by mass)] dodecanedioic acid (DC12). It involves a re-crystal ization followed by molecular distil ation from the crude product. The objective of this study is to investigate general conditions, feed rate, distil ing temperature and vacuum, necessary for centrifugal distil-lation of DC12. Under the optimum conditions, distilling temperature 180 °C, pressure 30 Pa and feed flow rate 700 ml·h−1, the purity of DC12 in the residence reached 97.55%with a yield of 53.18%by the analysis of gas chromatography. Multiple-pass distillation made a considerable contribution by improving the purity to 99.22%. Additionally, the effect of pretreatment (re-crystallization) on distillation process was revealed through a series of comparative experiments.

  19. Mating systems and the efficacy of selection at the molecular level.

    Science.gov (United States)

    Glémin, Sylvain

    2007-10-01

    Mating systems are thought to play a key role in molecular evolution through their effects on effective population size (N(e)) and effective recombination rate. Because of reduced N(e), selection in self-fertilizing species is supposed to be less efficient, allowing fixation of weakly deleterious alleles or lowering adaptation, which may jeopardize their long-term evolution. Relaxed selection pressures in selfers should be detectable at the molecular level through the analyses of the ratio of nonsynonymous and synonymous divergence, D(n)/D(s), or the ratio of nonsynonymous and synonymous polymorphism, pi(n)/pi(s). On the other hand, selfing reveals recessive alleles to selection (homozygosity effect), which may counterbalance the reduction in N(e). Through population genetics models, this study investigates which process may prevail in natural populations and which conditions are necessary to detect evidence for relaxed selection signature at the molecular level in selfers. Under a wide range of plausible population and mutation parameters, relaxed selection against deleterious mutations should be detectable, but the differences between the two mating systems can be weak. At equilibrium, differences between outcrossers and selfers should be more pronounced using divergence measures (D(n)/D(s) ratio) than using polymorphism data (pi(n)/pi(s) ratio). The difference in adaptive substitution rates between outcrossers and selfers is much less predictable because it critically depends on the dominance levels of new advantageous mutations, which are poorly known. Different ways of testing these predictions are suggested, and implications of these results for the evolution of self-fertilizing species are also discussed.

  20. Molecular processes of transgenerational acclimation to a warming ocean

    KAUST Repository

    Veilleux, Heather D.

    2015-07-20

    Some animals have the remarkable capacity to acclimate across generations to projected future climate change1, 2, 3, 4; however, the underlying molecular processes are unknown. We sequenced and assembled de novo transcriptomes of adult tropical reef fish exposed developmentally or transgenerationally to projected future ocean temperatures and correlated the resulting expression profiles with acclimated metabolic traits from the same fish. We identified 69 contigs representing 53 key genes involved in thermal acclimation of aerobic capacity. Metabolic genes were among the most upregulated transgenerationally, suggesting shifts in energy production for maintaining performance at elevated temperatures. Furthermore, immune- and stress-responsive genes were upregulated transgenerationally, indicating a new complement of genes allowing the second generation of fish to better cope with elevated temperatures. Other differentially expressed genes were involved with tissue development and transcriptional regulation. Overall, we found a similar suite of differentially expressed genes among developmental and transgenerational treatments. Heat-shock protein genes were surprisingly unresponsive, indicating that short-term heat-stress responses may not be a good indicator of long-term acclimation capacity. Our results are the first to reveal the molecular processes that may enable marine fishes to adjust to a future warmer environment over multiple generations.

  1. Molecular processes of transgenerational acclimation to a warming ocean

    Science.gov (United States)

    Veilleux, Heather D.; Ryu, Taewoo; Donelson, Jennifer M.; van Herwerden, Lynne; Seridi, Loqmane; Ghosheh, Yanal; Berumen, Michael L.; Leggat, William; Ravasi, Timothy; Munday, Philip L.

    2015-12-01

    Some animals have the remarkable capacity to acclimate across generations to projected future climate change; however, the underlying molecular processes are unknown. We sequenced and assembled de novo transcriptomes of adult tropical reef fish exposed developmentally or transgenerationally to projected future ocean temperatures and correlated the resulting expression profiles with acclimated metabolic traits from the same fish. We identified 69 contigs representing 53 key genes involved in thermal acclimation of aerobic capacity. Metabolic genes were among the most upregulated transgenerationally, suggesting shifts in energy production for maintaining performance at elevated temperatures. Furthermore, immune- and stress-responsive genes were upregulated transgenerationally, indicating a new complement of genes allowing the second generation of fish to better cope with elevated temperatures. Other differentially expressed genes were involved with tissue development and transcriptional regulation. Overall, we found a similar suite of differentially expressed genes among developmental and transgenerational treatments. Heat-shock protein genes were surprisingly unresponsive, indicating that short-term heat-stress responses may not be a good indicator of long-term acclimation capacity. Our results are the first to reveal the molecular processes that may enable marine fishes to adjust to a future warmer environment over multiple generations.

  2. Managing the high level waste nuclear regulatory commission licensing process

    International Nuclear Information System (INIS)

    This paper reports that the process for obtaining Nuclear Regulatory Commission permits for the high level waste storage facility is basically the same process commercial nuclear power plants followed to obtain construction permits and operating licenses for their facilities. Therefore, the experience from licensing commercial reactors can be applied to the high level waste facility. Proper management of the licensing process will be the key to the successful project. The management of the licensing process was categorized into four areas as follows: responsibility, organization, communication and documentation. Drawing on experience from nuclear power plant licensing and basic management principles, the management requirement for successfully accomplishing the project goals are discussed

  3. Renormalized molecular levels in a Sc3N@C-80 molecular electronic device

    DEFF Research Database (Denmark)

    Larade, Brian; Taylor, Jeremy Philip; Zheng, Q. R.;

    2001-01-01

    We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C-80 metallofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N...

  4. Hierarchical Three-level Ontology for Text Processing

    OpenAIRE

    Gladun, Victor; Velychko, Vitalii; Svyatogor, Leonid

    2008-01-01

    The principal feature of ontology, which is developed for a text processing, is wider knowledge representation of an external world due to introduction of three-level hierarchy. It allows to improve semantic interpretation of natural language texts.

  5. High-Level Waste System Process Interface Description

    Energy Technology Data Exchange (ETDEWEB)

    d' Entremont, P.D.

    1999-01-14

    The High-Level Waste System is a set of six different processes interconnected by pipelines. These processes function as one large treatment plant that receives, stores, and treats high-level wastes from various generators at SRS and converts them into forms suitable for final disposal. The three major forms are borosilicate glass, which will be eventually disposed of in a Federal Repository, Saltstone to be buried on site, and treated water effluent that is released to the environment.

  6. High-Level Waste System Process Interface Description

    International Nuclear Information System (INIS)

    The High-Level Waste System is a set of six different processes interconnected by pipelines. These processes function as one large treatment plant that receives, stores, and treats high-level wastes from various generators at SRS and converts them into forms suitable for final disposal. The three major forms are borosilicate glass, which will be eventually disposed of in a Federal Repository, Saltstone to be buried on site, and treated water effluent that is released to the environment

  7. Molecular and cellular level of action of digitalis.

    Science.gov (United States)

    Charlemagne, D

    1993-04-01

    The pharmacological receptor of cardiac glycosides is the Na+/K(+)-ATPase which consists of a catalytic alpha (M(r) = 112,000) and glycosylated beta (M(r) = 35,000) subunit. The enzyme is responsible for the vectorial transport across the sarcolemma of three Na+ ions outward and two K+ ions inward against their electrochemical gradient. Specific inhibition of the Na+ pump by digitalis induces a positive inotropic effect by increasing the intracellular Na+ concentration which in turn induces an increase in the intracellular Ca2+ concentration by the Na+/Ca2+ exchange and an increase in the Ca2+ pool of the sarcoplasmic reticulum; toxic effects are observed at higher doses of cardiac glycosides leading to spontaneous calcium release from the sarcoplasmic reticulum. Three isoforms of the alpha catalytic subunit have been identified by molecular cloning. They share a high homology in the deduced amino acid sequence with eight transmembrane domains. The ouabain binding domain is located on the extracellular side and ouabain sensitivity depends mainly on the two residues at the border of the first extracellular domain. The isoforms differed by their ouabain sensitivity, are expressed in a tissue-specific and hormonally-regulated manner. Moreover, expression of the isoforms and their ouabain sensitivity vary from species to species with an alpha 1 isoform of very low affinity being the major isoform (80%) in the adult rat heart and an alpha 1 isoform of high affinity representing 50% of total alpha mRNA abundance in the human heart. Therefore the effect of digitalis on the heart depends mainly on the isoform which is expressed and on the regulation of their expression according to age, hormonal influence and pathology. PMID:7684015

  8. Molecular Mechanistic Reasoning: Toward Bridging the Gap between the Molecular and Cellular Levels in Life Science Education

    Science.gov (United States)

    van Mil, Marc H. W.; Postma, Paulien A.; Boerwinkel, Dirk Jan; Klaassen, Kees; Waarlo, Arend Jan

    2016-01-01

    Although learning about DNA, RNA, and proteins is part of the upper secondary biology curriculum in most countries, many studies report that students fail to connect molecular knowledge to phenomena at the higher level of cells, organs, and organisms. As a result, many students use memorization and rote learning as a coping strategy when presented…

  9. Control of Electronic Symmetry and Rectification through Energy Level Variations in Bilayer Molecular Junctions.

    Science.gov (United States)

    Bayat, Akhtar; Lacroix, Jean-Christophe; McCreery, Richard L

    2016-09-21

    Two layers of molecular oligomers were deposited on flat carbon electrode surfaces by electrochemical reduction of diazonium reagents, then a top contact applied to complete a solid-state molecular junction containing a molecular bilayer. The structures and energy levels of the molecular layers included donor molecules with relatively high energy occupied orbitals and acceptors with low energy unoccupied orbitals. When the energy levels of the two molecular layers were similar, the device had electronic characteristics similar to a thick layer of a single molecule, but if the energy levels differed, the current voltage behavior exhibited pronounced rectification. Higher current was observed when the acceptor molecule was biased negatively in eight different bilayer combinations, and the direction of rectification was reversed if the molecular layers were also reversed. Rectification persisted at very low temperature (7 K), and was activationless between 7 and 100 K. The results are a clear example of a "molecular signature" in which electronic behavior is directly affected by molecular structure and orbital energies. The rectification mechanism is discussed, and may provide a basis for rational design of electronic properties by variation of molecular structure.

  10. Molecular dynamics simulations of thermal effects in nanometric cutting process

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Understanding the basic action of how material removing in nanoscale is a critical issue of producing well-formed components.In order to clarify thermal effects on material removal at atomic level,molecular dynamics(MD)simulations of nanometric cutting of mono-crystalline copper are performed with Morse,EAM and Tersoff potential.The effects of cutting speed on temperature distribution are investigated.The simulation results demonstrate that the temperature distribution shows a roughly concentric shape around shear zone and a steep temperature gradient lies in diamond tool,a relative high temperature is located in shear zone and machined surface,but the highest temperature is found in chip.At a high cutting speed mode,the atoms in shear zone with high temperature implies a large stress is built up in a local region.

  11. In-silico design of computational nucleic acids for molecular information processing.

    Science.gov (United States)

    Ramlan, Effirul Ikhwan; Zauner, Klaus-Peter

    2013-05-07

    Within recent years nucleic acids have become a focus of interest for prototype implementations of molecular computing concepts. During the same period the importance of ribonucleic acids as components of the regulatory networks within living cells has increasingly been revealed. Molecular computers are attractive due to their ability to function within a biological system; an application area extraneous to the present information technology paradigm. The existence of natural information processing architectures (predominately exemplified by protein) demonstrates that computing based on physical substrates that are radically different from silicon is feasible. Two key principles underlie molecular level information processing in organisms: conformational dynamics of macromolecules and self-assembly of macromolecules. Nucleic acids support both principles, and moreover computational design of these molecules is practicable. This study demonstrates the simplicity with which one can construct a set of nucleic acid computing units using a new computational protocol. With the new protocol, diverse classes of nucleic acids imitating the complete set of boolean logical operators were constructed. These nucleic acid classes display favourable thermodynamic properties and are significantly similar to the approximation of successful candidates implemented in the laboratory. This new protocol would enable the construction of a network of interconnecting nucleic acids (as a circuit) for molecular information processing.

  12. In-silico design of computational nucleic acids for molecular information processing.

    Science.gov (United States)

    Ramlan, Effirul Ikhwan; Zauner, Klaus-Peter

    2013-01-01

    Within recent years nucleic acids have become a focus of interest for prototype implementations of molecular computing concepts. During the same period the importance of ribonucleic acids as components of the regulatory networks within living cells has increasingly been revealed. Molecular computers are attractive due to their ability to function within a biological system; an application area extraneous to the present information technology paradigm. The existence of natural information processing architectures (predominately exemplified by protein) demonstrates that computing based on physical substrates that are radically different from silicon is feasible. Two key principles underlie molecular level information processing in organisms: conformational dynamics of macromolecules and self-assembly of macromolecules. Nucleic acids support both principles, and moreover computational design of these molecules is practicable. This study demonstrates the simplicity with which one can construct a set of nucleic acid computing units using a new computational protocol. With the new protocol, diverse classes of nucleic acids imitating the complete set of boolean logical operators were constructed. These nucleic acid classes display favourable thermodynamic properties and are significantly similar to the approximation of successful candidates implemented in the laboratory. This new protocol would enable the construction of a network of interconnecting nucleic acids (as a circuit) for molecular information processing. PMID:23647621

  13. Molecular Dynamics Simulation of Macromolecules Using Graphics Processing Unit

    CERN Document Server

    Xu, Ji; Ge, Wei; Yu, Xiang; Yang, Xiaozhen; Li, Jinghai

    2010-01-01

    Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In recent years, graphics processing unit (GPU) provides unprecedented computational power for scientific applications. Many MD algorithms suit with the multithread nature of GPU. In this paper, MD algorithms for macromolecular systems that run entirely on GPU are presented. Compared to the MD simulation with free software GROMACS on a single CPU core, our codes achieve about 10 times speed-up on a single GPU. For validation, we have performed MD simulations of polymer crystallization on GPU, and the results observed perfectly agree with computations on CPU. Therefore, our single GPU codes have already provided an inexpensive alternative for macromolecular simulations on traditional CPU clusters and they can also be used as a basis to develop parallel GPU programs to further spee...

  14. Fine-tuning molecular energy levels by nonresonant laser pulses

    CERN Document Server

    Lemeshko, Mikhail

    2010-01-01

    We evaluate the shifts imparted to vibrational and rotational levels of a linear molecule by a nonresonant laser field at intensities of up to 10^12 W/cm^2. Both types of shift are found to be either positive or negative, depending on the initial rotational state acted upon by the field. An adiabatic field-molecule interaction imparts a rotational energy shift which is negative and exceeds the concomitant positive vibrational shift by a few orders of magnitude. The rovibrational states are thus pushed downward in such a field. A nonresonant pulsed laser field that interacts nonadiabatically with the molecule is found to impart rotational and vibrational shifts of the same order of magnitude. The nonadiabatic energy transfer occurs most readily at a pulse duration which amounts to about a tenth of the molecule's rotational period, and vanishes when the sudden regime is attained for shorter pulses. We applied our treatment to the much studied 87Rb_2 molecule in the last bound vibrational levels of its lowest si...

  15. The effects of melatonin on a molecular level

    Directory of Open Access Journals (Sweden)

    M. Haag

    1992-07-01

    Full Text Available The indole hormone melatonin is secreted in a biphasic circadian rhythm by the pineal gland. This review presents a summary of recent results concerning — (i factors that influence melatonin synthesis; (ii the existence of melatonin receptors in brain tissue; (iii the effects of melatonin as a modulator of dopaminergic, noradrenergic, GABAergic and opioidergic neurotransmitter processes; (iv the influence of melatonin on the electric activity and metabolic rate of certain brain nuclei; and (v melatonin effects on hormone secretion in the hypothalamic-pituitary axis. A basic mechanism of melatonin action via cyclic nucleotides and thus protein phosphorylation is presented.

  16. Molecular Surveillance of Viral Processes Using Silicon Nitride Membranes

    Directory of Open Access Journals (Sweden)

    Deborah F. Kelly

    2013-03-01

    Full Text Available Here we present new applications for silicon nitride (SiN membranes to evaluate biological processes. We determined that 50-nanometer thin films of SiN produced from silicon wafers were sufficiently durable to bind active rotavirus assemblies. A direct comparison of SiN microchips with conventional carbon support films indicated that SiN performs equivalent to the traditional substrate to prepare samples for Electron Microscopy (EM imaging. Likewise, SiN films coated with Ni-NTA affinity layers concentrated rotavirus particles similarly to affinity-coated carbon films. However, affinity-coated SiN membranes outperformed glow-discharged conventional carbon films 5-fold as indicated by the number of viral particles quantified in EM images. In addition, we were able to recapitulate viral uncoating and transcription mechanisms directed onto the microchip surfaces. EM images of these processes revealed the production of RNA transcripts emerging from active rotavirus complexes. These results were confirmed by the functional incorporation of radiolabeled nucleotides into the nascent RNA transcripts. Collectively, we demonstrate new uses for SiN membranes to perform molecular surveillance on life processes in real-time.

  17. Roles of upper-level processes in tropical cyclogenesis

    Science.gov (United States)

    Zhang, Da-Lin; Zhu, Lin

    2012-09-01

    Previous studies have focused mostly on the impact of lower-level vorticity growth and other lower-level processes on tropical cyclogenesis (TCG). In this study, the importance of upper-level processes in TCG is studied in terms of the minimum sea-level pressure (MSLP) changes with two cases exhibiting different warm-core heights and vorticity structures due to their developments in the respective weak- and strong-sheared environment. Results show that the upper-level warming could account for more than 75% the MSLP changes in both cases. Widespread deep convection during the early TCG stage tends to warm the upper troposphere and induce meso-α-scale surface pressure falls. Upper-level flow and vertical wind shear (VWS) will suppress the formation of a warm core due to the presence of weak inertial stability, whereas the development of upper-level divergent outflows favors its formation. Results also show that TCG is triggered when the upper-level warming amplitude and depth increase as a result of weak or significantly reduced ventilation and VWS aloft. Results suggest that both the upper- and low-level processes be considered in the understanding and prediction of TCG.

  18. Region Division and Stress Analysis for Plate Roller Leveling Process

    Institute of Scientific and Technical Information of China (English)

    ZHOU Cun-long; WANG Guo-dong; LIU Xiang-hua; QIN Jian-ping

    2005-01-01

    The flatness of leveled plate is settled by residual stress. According to stress distribution simulated by FEM software ANSYS/LS-DYNA, the plate can be divided into non-steady region and steady region. The nonsteady region is composed of four zones, two of which are about half of leveling roller pitch at leading and end edges and other two are about 10% of the width at lateral edges. The steady region is the rest part enclosed by the non-steady regions. It is helpful to improve the leveling process by analyzing forming mechanism of each region and selecting suitable processes settings.

  19. Levels of processing and Eye Movements: A Stimulus driven approach

    DEFF Research Database (Denmark)

    Mulvey, Fiona Bríd

    2014-01-01

    . This series of studies attempts to provide explanatory information for previous findings that saccade amplitude and fixation duration are indicative of levels of processing and to isolate top down influences on eye movements with a stimulus driven approach. This approach involves developing measures suitable...... for studying individual differences in attention in large sample groups, using stimulus pairs which are similar in terms of bottom up properties but different in terms of higher level processing. These methods are presented in study 1, stimuli are developed and tested in Study 2. Study 3 uses these stimuli...... to investigate individual differences in levels of processing within the normal population using existing constructs and tests of cognitive style. Study 4 investigates these stimuli and the eye movements of a clinical group with known interruption to the dorsal stream of processing, and subsequent isolated...

  20. Web Based Technologies to Support High Level Process Maturity

    Directory of Open Access Journals (Sweden)

    A. V. Sharmila

    2013-07-01

    Full Text Available This paper discusses the uses of Web based Technologies to support High Level Process Maturity in an organization. It also provides an overview of CMMI, focusing on the importance of centralized data storage and data access for sustaining high maturity levels of CMMI. Further, elaboration is made on the web based technology, stressing that change over to Web Based Application is extremely helpful to maintain the centralized data repository, to collect data for process capability baseline, and to track process performance management, with reduced maintenance effort and ease of data access. A case study analysis of advantages of adopting Web Based Technology is also narrated. Finally the paper concludes that the sustenance of High level Process maturity can be achieved by adopting web application technology.

  1. Protein Fibrillar Nanopolymers: Molecular-Level Insights into Their Structural, Physical and Mechanical Properties

    Science.gov (United States)

    Trusova, Valeriya M.

    2015-09-01

    Amyloid fibrils represent a generic class of mechanically strong and stable biomaterials with extremely advantageous properties. Although amyloids were initially associated only with severe neurological disorders, the role of these structures nowadays is shifting from health debilitating to highly beneficial both in biomedical and technological aspects. Intensive involvement of fibrillar assemblies into the wide range of pathogenic and functional processes strongly necessitate the molecular level characterization of the structural, physical and elastic features of protein nanofibrils. In the present contribution, we made an attempt to highlight the up-to-date progress in the understanding of amyloid properties from the polymer physics standpoint. The fundamental insights into protein fibril behavior are essential not only for development of therapeutic strategies to combat the protein misfolding disorders but also for rational and precise design of novel biodegradable protein-based nanopolymers.

  2. Impact of Educational Level on Performance on Auditory Processing Tests.

    Science.gov (United States)

    Murphy, Cristina F B; Rabelo, Camila M; Silagi, Marcela L; Mansur, Letícia L; Schochat, Eliane

    2016-01-01

    Research has demonstrated that a higher level of education is associated with better performance on cognitive tests among middle-aged and elderly people. However, the effects of education on auditory processing skills have not yet been evaluated. Previous demonstrations of sensory-cognitive interactions in the aging process indicate the potential importance of this topic. Therefore, the primary purpose of this study was to investigate the performance of middle-aged and elderly people with different levels of formal education on auditory processing tests. A total of 177 adults with no evidence of cognitive, psychological or neurological conditions took part in the research. The participants completed a series of auditory assessments, including dichotic digit, frequency pattern and speech-in-noise tests. A working memory test was also performed to investigate the extent to which auditory processing and cognitive performance were associated. The results demonstrated positive but weak correlations between years of schooling and performance on all of the tests applied. The factor "years of schooling" was also one of the best predictors of frequency pattern and speech-in-noise test performance. Additionally, performance on the working memory, frequency pattern and dichotic digit tests was also correlated, suggesting that the influence of educational level on auditory processing performance might be associated with the cognitive demand of the auditory processing tests rather than auditory sensory aspects itself. Longitudinal research is required to investigate the causal relationship between educational level and auditory processing skills.

  3. Impact of Educational Level on Performance on Auditory Processing Tests.

    Science.gov (United States)

    Murphy, Cristina F B; Rabelo, Camila M; Silagi, Marcela L; Mansur, Letícia L; Schochat, Eliane

    2016-01-01

    Research has demonstrated that a higher level of education is associated with better performance on cognitive tests among middle-aged and elderly people. However, the effects of education on auditory processing skills have not yet been evaluated. Previous demonstrations of sensory-cognitive interactions in the aging process indicate the potential importance of this topic. Therefore, the primary purpose of this study was to investigate the performance of middle-aged and elderly people with different levels of formal education on auditory processing tests. A total of 177 adults with no evidence of cognitive, psychological or neurological conditions took part in the research. The participants completed a series of auditory assessments, including dichotic digit, frequency pattern and speech-in-noise tests. A working memory test was also performed to investigate the extent to which auditory processing and cognitive performance were associated. The results demonstrated positive but weak correlations between years of schooling and performance on all of the tests applied. The factor "years of schooling" was also one of the best predictors of frequency pattern and speech-in-noise test performance. Additionally, performance on the working memory, frequency pattern and dichotic digit tests was also correlated, suggesting that the influence of educational level on auditory processing performance might be associated with the cognitive demand of the auditory processing tests rather than auditory sensory aspects itself. Longitudinal research is required to investigate the causal relationship between educational level and auditory processing skills. PMID:27013958

  4. Molecular-Level Simulations of Shock Generation and Propagation in Soda-Lime Glass

    Science.gov (United States)

    Grujicic, M.; Bell, W. C.; Pandurangan, B.; Cheeseman, B. A.; Fountzoulas, C.; Patel, P.

    2012-08-01

    A non-equilibrium molecular dynamics method is employed to study the mechanical response of soda-lime glass (a material commonly used in transparent armor applications) when subjected to the loading conditions associated with the generation and propagation of planar shock waves. Specific attention is given to the identification and characterization of various (inelastic-deformation and energy-dissipation) molecular-level phenomena and processes taking place at, or in the vicinity of, the shock front. The results obtained revealed that the shock loading causes a 2-4% (shock strength-dependent) density increase. In addition, an increase in the average coordination number of the silicon atoms is observed along with the creation of smaller Si-O rings. These processes are associated with substantial energy absorption and dissipation and are believed to greatly influence the blast/ballistic impact mitigation potential of soda-lime glass. The present work was also aimed at the determination of the shock Hugoniot (i.e., a set of axial stress vs. density/specific-volume vs. internal energy vs. particle velocity vs. temperature) material states obtained in soda-lime glass after the passage of a shock wave of a given strength (as quantified by the shock speed). The availability of a shock Hugoniot is critical for construction of a high deformation-rate, large-strain, high pressure material model which can be used within a continuum-level computational analysis to capture the response of a soda-lime glass based laminated transparent armor structure (e.g., a military vehicle windshield, door window, etc.) to blast/ballistic impact loading.

  5. QUALITY IMPROVEMENT MODEL AT THE MANUFACTURING PROCESS PREPARATION LEVEL

    Directory of Open Access Journals (Sweden)

    Dusko Pavletic

    2009-12-01

    Full Text Available The paper expresses base for an operational quality improvement model at the manufacturing process preparation level. A numerous appropriate related quality assurance and improvement methods and tools are identified. Main manufacturing process principles are investigated in order to scrutinize one general model of manufacturing process and to define a manufacturing process preparation level. Development and introduction of the operational quality improvement model is based on a research conducted and results of methods and tools application possibilities in real manufacturing processes shipbuilding and automotive industry. Basic model structure is described and presented by appropriate general algorithm. Operational quality improvement model developed lays down main guidelines for practical and systematic application of quality improvements methods and tools.

  6. Regulation of leaf hydraulics: from molecular to whole plant levels

    Directory of Open Access Journals (Sweden)

    Karine ePrado

    2013-07-01

    Full Text Available The water status of plant leaves is dependent on both stomatal regulation and water supply from the vasculature to inner tissues. The present review addresses the multiple physiological and mechanistic facets of the latter process. Inner leaf tissues contribute to at least a third of the whole resistance to water flow within the plant. Physiological studies indicated that leaf hydraulic conductance (Kleaf is highly dependent on the anatomy, development and age of the leaf and can vary rapidly in response to physiological or environmental factors such as leaf hydration, light, temperature or nutrient supply. Differences in venation pattern provide a basis for variations in Kleaf during development and between species. On a short time (hour scale, the hydraulic resistance of the vessels can be influenced by transpiration-induced cavitations, wall collapses and changes in xylem sap composition. The extravascular compartment includes all living tissues (xylem parenchyma, bundle sheath and mesophyll that transport water from xylem vessels to substomatal chambers. Pharmacological inhibition and reverse genetics studies have shown that this compartment involves water channel proteins called aquaporins (AQP that facilitate water transport across cell membranes. In many plant species, AQPs are present in all leaf tissues with a preferential expression in the vascular bundles. The various mechanisms that allow adjustment of Kleaf to specific environmental conditions include transcriptional regulation of AQPs and changes in their abundance, trafficking and intrinsic activity. Finally, the hydraulics of inner leaf tissues can have a strong impact on the dynamic responses of leaf water potential and stomata, and as a consequence on plant carbon economy and leaf expansion growth. The manipulation of these functions could help optimize the entire plant performance and its adaptation to extreme conditions over short and long time scales.

  7. Duration perception: assessing contributions of lower and higher level processes

    OpenAIRE

    Kliegl, Katrin M.

    2015-01-01

    Although time perception in the milliseconds to seconds range is crucial for human perception and performance, it is known that time perception is prone to distortions. In current models of duration perception, effects of arousal and attention are stressed. In the present work, the contributions of lower level sensory and higher level cognitive processes are assessed, and methods are developed helping to disentangle these influences. In a first series of experiments, effects of the retinal...

  8. Level sets and extrema of random processes and fields

    CERN Document Server

    Azais, Jean-Marc

    2009-01-01

    A timely and comprehensive treatment of random field theory with applications across diverse areas of study Level Sets and Extrema of Random Processes and Fields discusses how to understand the properties of the level sets of paths as well as how to compute the probability distribution of its extremal values, which are two general classes of problems that arise in the study of random processes and fields and in related applications. This book provides a unified and accessible approach to these two topics and their relationship to classical theory and Gaussian processes and fields, and the most modern research findings are also discussed. The authors begin with an introduction to the basic concepts of stochastic processes, including a modern review of Gaussian fields and their classical inequalities. Subsequent chapters are devoted to Rice formulas, regularity properties, and recent results on the tails of the distribution of the maximum. Finally, applications of random fields to various areas of mathematics a...

  9. Complex physiological and molecular processes underlying root gravitropism

    Science.gov (United States)

    Chen, Rujin; Guan, Changhui; Boonsirichai, Kanokporn; Masson, Patrick H.

    2002-01-01

    Gravitropism allows plant organs to guide their growth in relation to the gravity vector. For most roots, this response to gravity allows downward growth into soil where water and nutrients are available for plant growth and development. The primary site for gravity sensing in roots includes the root cap and appears to involve the sedimentation of amyloplasts within the columella cells. This process triggers a signal transduction pathway that promotes both an acidification of the wall around the columella cells, an alkalinization of the columella cytoplasm, and the development of a lateral polarity across the root cap that allows for the establishment of a lateral auxin gradient. This gradient is then transmitted to the elongation zones where it triggers a differential cellular elongation on opposite flanks of the central elongation zone, responsible for part of the gravitropic curvature. Recent findings also suggest the involvement of a secondary site/mechanism of gravity sensing for gravitropism in roots, and the possibility that the early phases of graviresponse, which involve differential elongation on opposite flanks of the distal elongation zone, might be independent of this auxin gradient. This review discusses our current understanding of the molecular and physiological mechanisms underlying these various phases of the gravitropic response in roots.

  10. Molecular processes from the AGB to the PN stage

    CERN Document Server

    Garcia-Hernandez, D A

    2011-01-01

    Many complex organic molecules and inorganic solid-state compounds have been observed in the circumstellar shell of stars (both C-rich and O-rich) in the transition phase between Asymptotic Giant Branch (AGB) stars and Planetary Nebulae (PNe). This short (~100-10.000 years) phase of stellar evolution represents a wonderful laboratory for astrochemistry and provides severe constraints on any model of gas-phase and solid-state chemistry. One of the major challenges of present day astrophysics and astrochemistry is to understand the formation pathways of these complex organic molecules and inorganic solid-state compounds (e.g., polycyclic aromatic hydrocarbons, fullerenes, and graphene in the case of a C-rich chemistry and oxides and crystalline silicates in O-rich environments) in space. In this review, I present an observational review of the molecular processes in the late stages of stellar evolution with a special emphasis on the first detections of fullerenes and graphene in PNe.

  11. A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design

    DEFF Research Database (Denmark)

    Harper, Peter Mathias; Gani, Rafiqul

    2001-01-01

    . The problem formulation step incorporates a knowledge base for the identification and setup of the design criteria. Candidate compounds are identified using a multi-level generate and test CAMD solution algorithm capable of designing molecules having a high level of molecular detail. A post solution step...

  12. Level 5: user refinement to aid the fusion process

    Science.gov (United States)

    Blasch, Erik P.; Plano, Susan

    2003-04-01

    The revised JDL Fusion model Level 4 process refinement covers a broad spectrum of actions such as sensor management and control. A limitation of Level 4 is the purpose of control - whether it be for user needs or system operation. Level 5, User Refinement, is a modification to the Revised JDL model that distinguishes between machine process refinement and user refinement. User refinement can either be human control actions or refinement of the user's cognitive model. In many cases, fusion research concentrates on the machine and does not take full advantage of the human as not only a qualified expert to refine the fusion process, but also as customer for whom the fusion system is designed. Without user refinement, sensor fusion is incomplete, inadequate, and the user neglects its worthiness. To capture user capabilities, we explore the concept of user refinement through decision and action based on situational leadership models. We develop a Fuse-Act Situational User Refinement (FASUR) model that details four refinement behaviors: Neglect, Consult, Rely, and Interact and five refinement functions: Planning, Organizing, Coordinating, Directing, and Controlling. Process refinement varies for different systems and different user information needs. By designing a fusion system with a specific user in mind, vis Level 5, a fusion architecture can meet user's information needs for varying situations, extend user sensing capabilities for action, and increase the human-machine interaction.

  13. Process Analysis and Level Measurement of Textbooks Use by Teachers

    Science.gov (United States)

    Kong, Fanzhe; Shi, Ningzhong

    2009-01-01

    Teachers and textbooks are two important elements in curriculum implementation. Based on Concerns-Based Adoption Model (CBAM), a curriculum implementation measurement model designed by G. Hall and S. M. Hord, this paper analyzes the general process of curriculum implementation in terms of textbook use, establishes a model that gauges the level of…

  14. Changes in Acetylcholine Extracellular Levels during Cognitive Processes

    Science.gov (United States)

    Pepeu, Giancarlo; Giovannini, Maria Grazia

    2004-01-01

    Measuring the changes in neurotransmitter extracellular levels in discrete brain areas is considered a tool for identifying the neuronal systems involved in specific behavioral responses or cognitive processes. Acetylcholine (ACh) is the first neurotransmitter whose diffusion from the central nervous system was investigated and whose extracellular…

  15. Tip-induced gating of molecular levels in carbene-based junctions.

    Science.gov (United States)

    Foti, Giuseppe; Vázquez, Héctor

    2016-03-29

    We study the conductance of N-heterocyclic carbene-based (NHC) molecules on gold by means of first-principles calculations based on density-functional theory and non-equilibrium Green's functions. We consider several tip structures and find a strong dependence of the position of the NHC molecular levels with the atomistic structure of the tip. The position of the lowest unoccupied molecular orbital (LUMO) can change by almost 0.8 eV with tip shape. Through an analysis of the net charge transfer, electron redistribution and work function for each tip structure, we rationalize the LUMO shifts in terms of the sum of the work function and the maximum electrostatic potential arising from charge rearrangement. These differences in the LUMO position, effectively gating the molecular levels, result in large conductance variations. These findings open the way to modulating the conductance of NHC-based molecular circuits through the controlled design of the tip atomistic structure. PMID:26891059

  16. Molecular processes affecting the macroscopic tribological behavior of surfaces

    International Nuclear Information System (INIS)

    The purpose of this study was to investigate the influence of various additives on the tribological properties of a system in the macro and nanoscale, as well as clarify lubricant interactions with surfaces and materials. To accomplish that a wide range of lubricants and additives were considered. Moreover, a detail chemical analysis was carried out, in order to explain the effect on the friction coefficient, wear mechanisms and corrosion process in lubricated tribosystems. This research was mainly focused on additives for water based lubricants. Solutions of anti-corrosion and anti-foaming agents - amines, friction modifiers - glycols and amines derivatives with longer hydrocarbon chains were investigated. The results showed that the additives build chemisorbed mono-molecular films on surfaces, what was verified by AFM, AR-XPS and AES analysis, and compared with SESSA simulation. Investigated tribo-films affect the friction coefficient in nanoscale, however during tribological test in the macroscale, they showed different results depending on contact situation (rolling and/or sliding). The conclusion states that the differences in tribological behavior might be due to the orientation of amine and hydroxyl groups on the surfaces. Furthermore, lubricants for rolling bearing elements such as polar and non polar oils with zinc dialkyldithiophosphate (ZDDP) additives were studied. The results demonstrated that a reaction layer formation is strongly dependent on the molecular polarity of the oils and additives. The evolution of the topography and mechanical properties of the ZDDP-derived tribo-layer with rubbing time showed that initially a thin and soft ZDDP reaction layer develops very quick. The second part of this work was addressed on chemical vapor deposited (CVD) diamond films and transition metal dichalcogenides (TMD) in consideration of desired properties for micro electro mechanical systems (MEMS). The main scientific goal of this part of the work was to

  17. Bias-dependent molecular-level structure of electrical double layer in ionic liquid on graphite.

    Science.gov (United States)

    Black, Jennifer M; Walters, Deron; Labuda, Aleksander; Feng, Guang; Hillesheim, Patrick C; Dai, Sheng; Cummings, Peter T; Kalinin, Sergei V; Proksch, Roger; Balke, Nina

    2013-01-01

    Here we report the bias-evolution of the electrical double layer structure of an ionic liquid on highly ordered pyrolytic graphite measured by atomic force microscopy. We observe reconfiguration under applied bias and the orientational transitions in the Stern layer. The synergy between molecular dynamics simulation and experiment provides a comprehensive picture of structural phenomena and long and short-range interactions, which improves our understanding of the mechanism of charge storage on a molecular level.

  18. INTEGRATING CMMI MATURITY LEVEL-3 IN TRADITIONAL SOFTWARE DEVELOPMENT PROCESS

    Directory of Open Access Journals (Sweden)

    Reena Dadhich

    2012-02-01

    Full Text Available CMMI defines the practices that are specially implemented by software development businesses to achievesuccess. Practices includes topics that direct about eliciting and managing requirements, decision making,measuring performance, planning work, handling risks, and more. In this paper we will discuss CapabilityMaturity Model Integration (CMMI software process improvement maturity model and the process areasat various levels of CMMI in brief. The main emphasis of the paper is to discuss about the RiskManagement (RSKM which is one of process area at CMMI level-3. The purpose of Risk Management(RSKM processes is to identify potential problems before they occur so that risk-handling activities can beplanned and invoked as needed across the life of the product or project to mitigate adverse impacts onachieving objectives. The main aim of the paper is to analyse the effect of integrating the CMMI maturitylevel-3(process area -RSKM with the traditional software development process. It represents an attempt toorganize the sources of software development risk around the principal aspects of the softwaredevelopment cycle.

  19. Effects of molecular structural variants on serum Krebs von den Lungen-6 levels in sarcoidosis

    Directory of Open Access Journals (Sweden)

    Shigemura Masahiko

    2012-07-01

    Full Text Available Abstract Background Serum Krebs von den Lungen-6 (KL-6, which is classified as human mucin-1 (MUC1, is used as a marker of sarcoidosis and other interstitial lung diseases. However, there remain some limitations due to a lack of information on the factors contributing to increased levels of serum KL-6. This study was designed to investigate the factors contributing to increased levels of serum KL-6 by molecular analysis. Methods Western blot analysis using anti-KL-6 antibody was performed simultaneously on the bronchoalveolar lavage fluid (BALF and serum obtained from 128 subjects with sarcoidosis. Results KL-6/MUC1 in BALF showed three bands and five band patterns. These band patterns were associated with the MUC1 genotype and the KL-6 levels. KL-6/MUC1 band patterns in serum were dependent on molecular size class in BALF. Significantly increased levels of serum KL-6, serum/BALF KL-6 ratio and serum soluble interleukin 2 receptor were observed in the subjects with influx of high molecular size KL-6/MUC1 from the alveoli to blood circulation. The multivariate linear regression analysis involving potentially relevant variables such as age, gender, smoking status, lung parenchymal involvement based on radiographical stage and molecular size of KL-6/MUC1 in serum showed that the molecular size of KL-6/MUC1 in serum was significant independent determinant of serum KL-6 levels. Conclusions The molecular structural variants of KL-6/MUC1 and its leakage behavior affect serum levels of KL-6 in sarcoidosis. This information may assist in the interpretation of serum KL-6 levels in sarcoidosis.

  20. [Molecular genetic bases of adaptation processes and approaches to their analysis].

    Science.gov (United States)

    Salmenkova, E A

    2013-01-01

    Great interest in studying the molecular genetic bases of the adaptation processes is explained by their importance in understanding evolutionary changes, in the development ofintraspecific and interspecific genetic diversity, and in the creation of approaches and programs for maintaining and restoring the population. The article examines the sources and conditions for generating adaptive genetic variability and contribution of neutral and adaptive genetic variability to the population structure of the species; methods for identifying the adaptive genetic variability on the genome level are also described. Considerable attention is paid to the potential of new technologies of genome analysis, including next-generation sequencing and some accompanying methods. In conclusion, the important role of the joint use of genomics and proteomics approaches in understanding the molecular genetic bases of adaptation is emphasized.

  1. Effect of the bread-making process on zearalenone levels.

    Science.gov (United States)

    Heidari, Sara; Milani, Jafar; Nazari, Seyed Saman Seyed Jafar

    2014-01-01

    The effects of the bread-making process including fermentation with Saccharomyces cerevisiae and lactic acid bacteria (Lactobacillus casei, Lactobacillus rhamnosus, Lactobacillus acidophilus and Lactobacillus fermentum) and baking at 200°C on zearalenone (ZEA) levels were investigated. Standard solutions of ZEA were added to flour and then loaves of bread were prepared. Sourdough and three types of yeast including active dry yeast, instant dry yeast and compressed yeast were used for the fermentation of dough. ZEA levels in flour, dough and bread were determined by HPLC with fluorescence detection after extraction and clean-up on an immunoaffinity column. The highest reduction in levels of ZEA was found in the first fermentation (first proof), while the lowest reduction was observed in the baking stage. In addition, the results showed that compressed yeast had the maximum reduction potential on ZEA levels even at the baking stage.

  2. Surface encapsulation process for managing low-level radioactive wastes

    International Nuclear Information System (INIS)

    Current processes for low-level radioactive waste (LLRW) stabilization involve mixing contaminants with a fixative such as cement, asphalt, polyethylene, or vinyl monomers, and subsequently curing the mixtures in containers. These methods give rise to processing difficulties and yield products lacking performance to assure long-term LLRW immobilization. Mixing of LLRW into fixatives is impeded by viscous media and the curing reaction is inhibited by LLRW constituents. Product performance is affected by corrosion of the containers which ultimately expose the cured mixtures to environmental stresses. This process, termed the ''Surface Encapsulation Process,'' circumvents these problems. A thermosetting fixative is employed that mixes readily with LLRW and is highly insensitive to inhibition in curing. The agglomerated mixtures are further stabilized by encapsulation with seamless jackets of corrosion resistant plastic, such as polyethylene. In laboratory-scale investigations, feasibility of the technique was demonstrated for managing a broad spectrum of LLRW simulants including ion-exchange resins, beads, and glasses, and sodium salts. Products tested to date meet all relevant NRC and DOT regulations governing waste fixation. The high waste loadings of the products, use of commodity resins, and processing simplicity indicated our process would provide high performance LLRW stabilization at costs that are competitive to those for processes employing state-of-the-art fixatives. An economic analysis based on managing LLRW generated by commercial power plants (≅1,000 MeW) substantiates the competitive process costs advantages

  3. Separation processes for high-level radioactive waste treatment

    International Nuclear Information System (INIS)

    During World War II, production of nuclear materials in the United States for national defense, high-level waste (HLW) was generated as a byproduct. Since that time, further quantities of HLW radionuclides have been generated by continued nuclear materials production, research, and the commercial nuclear power program. In this paper HLW is defined as the highly radioactive material resulting from the processing of spent nuclear fuel. The HLW is the liquid waste generated during the recovery of uranium and plutonium in a fuel processing plant that generally contains more than 99% of the nonvolatile fission products produced during reactor operation. Since this paper deals with waste separation processes, spent reactor fuel elements that have not been dissolved and further processed are excluded

  4. Machine learning for molecular scattering dynamics: Gaussian Process models for improved predictions of molecular collision observables

    Science.gov (United States)

    Krems, Roman; Cui, Jie; Li, Zhiying

    2016-05-01

    We show how statistical learning techniques based on kriging (Gaussian Process regression) can be used for improving the predictions of classical and/or quantum scattering theory. In particular, we show how Gaussian Process models can be used for: (i) efficient non-parametric fitting of multi-dimensional potential energy surfaces without the need to fit ab initio data with analytical functions; (ii) obtaining scattering observables as functions of individual PES parameters; (iii) using classical trajectories to interpolate quantum results; (iv) extrapolation of scattering observables from one molecule to another; (v) obtaining scattering observables with error bars reflecting the inherent inaccuracy of the underlying potential energy surfaces. We argue that the application of Gaussian Process models to quantum scattering calculations may potentially elevate the theoretical predictions to the same level of certainty as the experimental measurements and can be used to identify the role of individual atoms in determining the outcome of collisions of complex molecules. We will show examples and discuss the applications of Gaussian Process models to improving the predictions of scattering theory relevant for the cold molecules research field. Work supported by NSERC of Canada.

  5. Molecular Clock of Neutral Mutations in a Fitness-Increasing Evolutionary Process.

    Directory of Open Access Journals (Sweden)

    Toshihiko Kishimoto

    2015-07-01

    Full Text Available The molecular clock of neutral mutations, which represents linear mutation fixation over generations, is theoretically explained by genetic drift in fitness-steady evolution or hitchhiking in adaptive evolution. The present study is the first experimental demonstration for the molecular clock of neutral mutations in a fitness-increasing evolutionary process. The dynamics of genome mutation fixation in the thermal adaptive evolution of Escherichia coli were evaluated in a prolonged evolution experiment in duplicated lineages. The cells from the continuously fitness-increasing evolutionary process were subjected to genome sequencing and analyzed at both the population and single-colony levels. Although the dynamics of genome mutation fixation were complicated by the combination of the stochastic appearance of adaptive mutations and clonal interference, the mutation fixation in the population was simply linear over generations. Each genome in the population accumulated 1.6 synonymous and 3.1 non-synonymous neutral mutations, on average, by the spontaneous mutation accumulation rate, while only a single genome in the population occasionally acquired an adaptive mutation. The neutral mutations that preexisted on the single genome hitchhiked on the domination of the adaptive mutation. The successive fixation processes of the 128 mutations demonstrated that hitchhiking and not genetic drift were responsible for the coincidence of the spontaneous mutation accumulation rate in the genome with the fixation rate of neutral mutations in the population. The molecular clock of neutral mutations to the fitness-increasing evolution suggests that the numerous neutral mutations observed in molecular phylogenetic trees may not always have been fixed in fitness-steady evolution but in adaptive evolution.

  6. Molecular Clock of Neutral Mutations in a Fitness-Increasing Evolutionary Process.

    Science.gov (United States)

    Kishimoto, Toshihiko; Ying, Bei-Wen; Tsuru, Saburo; Iijima, Leo; Suzuki, Shingo; Hashimoto, Tomomi; Oyake, Ayana; Kobayashi, Hisaka; Someya, Yuki; Narisawa, Dai; Yomo, Tetsuya

    2015-07-01

    The molecular clock of neutral mutations, which represents linear mutation fixation over generations, is theoretically explained by genetic drift in fitness-steady evolution or hitchhiking in adaptive evolution. The present study is the first experimental demonstration for the molecular clock of neutral mutations in a fitness-increasing evolutionary process. The dynamics of genome mutation fixation in the thermal adaptive evolution of Escherichia coli were evaluated in a prolonged evolution experiment in duplicated lineages. The cells from the continuously fitness-increasing evolutionary process were subjected to genome sequencing and analyzed at both the population and single-colony levels. Although the dynamics of genome mutation fixation were complicated by the combination of the stochastic appearance of adaptive mutations and clonal interference, the mutation fixation in the population was simply linear over generations. Each genome in the population accumulated 1.6 synonymous and 3.1 non-synonymous neutral mutations, on average, by the spontaneous mutation accumulation rate, while only a single genome in the population occasionally acquired an adaptive mutation. The neutral mutations that preexisted on the single genome hitchhiked on the domination of the adaptive mutation. The successive fixation processes of the 128 mutations demonstrated that hitchhiking and not genetic drift were responsible for the coincidence of the spontaneous mutation accumulation rate in the genome with the fixation rate of neutral mutations in the population. The molecular clock of neutral mutations to the fitness-increasing evolution suggests that the numerous neutral mutations observed in molecular phylogenetic trees may not always have been fixed in fitness-steady evolution but in adaptive evolution.

  7. Mixing Processes in High-Level Waste Tanks - Final Report

    International Nuclear Information System (INIS)

    The mixing processes in large, complex enclosures using one-dimensional differential equations, with transport in free and wall jets is modeled using standard integral techniques. With this goal in mind, we have constructed a simple, computationally efficient numerical tool, the Berkeley Mechanistic Mixing Model, which can be used to predict the transient evolution of fuel and oxygen concentrations in DOE high-level waste tanks following loss of ventilation, and validate the model against a series of experiments

  8. Elevated levels of high-molecular-weight adiponectin in type 1 diabetes

    DEFF Research Database (Denmark)

    Leth, H.; Andersen, K.K.; Frystyk, J.;

    2008-01-01

    BACKGROUND: Several studies have shown that type 1 diabetic patients have elevated total levels of the adipocyte-derived adipocytokine adiponectin. However, adiponectin circulates in three different subforms, and the high-molecular-weight (HMW) subform is believed to be the primary biologically...... active form. The effects of the medium-molecular-weight (MMW) subform and the low-molecular-weight (LMW) subform are still unresolved. PURPOSE: The objective of the study was to investigate the distribution of the three molecular subforms of adiponectin in well-characterized groups of type 1 diabetics...... with varying degrees of nephropathy as well as in healthy control subjects. STUDY POPULATION: Two hundred seven individuals were included: 58 type 1 diabetics with normoalbuminuria, 46 with microalbuminuria, 46 with macroalbuminuria, and 57 matched controls. METHODS: The HMW, MMW, and LMW subforms were...

  9. Roll levelling semi-analytical model for process optimization

    Science.gov (United States)

    Silvestre, E.; Garcia, D.; Galdos, L.; Saenz de Argandoña, E.; Mendiguren, J.

    2016-08-01

    Roll levelling is a primary manufacturing process used to remove residual stresses and imperfections of metal strips in order to make them suitable for subsequent forming operations. In the last years the importance of this process has been evidenced with the apparition of Ultra High Strength Steels with strength > 900 MPa. The optimal setting of the machine as well as a robust machine design has become critical for the correct processing of these materials. Finite Element Method (FEM) analysis is the widely used technique for both aspects. However, in this case, the FEM simulation times are above the admissible ones in both machine development and process optimization. In the present work, a semi-analytical model based on a discrete bending theory is presented. This model is able to calculate the critical levelling parameters i.e. force, plastification rate, residual stresses in a few seconds. First the semi-analytical model is presented. Next, some experimental industrial cases are analyzed by both the semi-analytical model and the conventional FEM model. Finally, results and computation times of both methods are compared.

  10. FEATURES, EVENTS, AND PROCESSES: SYSTEM-LEVEL AND CRITICALITY

    Energy Technology Data Exchange (ETDEWEB)

    D.L. McGregor

    2000-12-20

    The primary purpose of this Analysis/Model Report (AMR) is to identify and document the screening analyses for the features, events, and processes (FEPs) that do not easily fit into the existing Process Model Report (PMR) structure. These FEPs include the 3 1 FEPs designated as System-Level Primary FEPs and the 22 FEPs designated as Criticality Primary FEPs. A list of these FEPs is provided in Section 1.1. This AMR (AN-WIS-MD-000019) documents the Screening Decision and Regulatory Basis, Screening Argument, and Total System Performance Assessment (TSPA) Disposition for each of the subject Primary FEPs. This AMR provides screening information and decisions for the TSPA-SR report and provides the same information for incorporation into a project-specific FEPs database. This AMR may also assist reviewers during the licensing-review process.

  11. FEATURES, EVENTS, AND PROCESSES: SYSTEM-LEVEL AND CRITICALITY

    International Nuclear Information System (INIS)

    The primary purpose of this Analysis/Model Report (AMR) is to identify and document the screening analyses for the features, events, and processes (FEPs) that do not easily fit into the existing Process Model Report (PMR) structure. These FEPs include the 3 1 FEPs designated as System-Level Primary FEPs and the 22 FEPs designated as Criticality Primary FEPs. A list of these FEPs is provided in Section 1.1. This AMR (AN-WIS-MD-000019) documents the Screening Decision and Regulatory Basis, Screening Argument, and Total System Performance Assessment (TSPA) Disposition for each of the subject Primary FEPs. This AMR provides screening information and decisions for the TSPA-SR report and provides the same information for incorporation into a project-specific FEPs database. This AMR may also assist reviewers during the licensing-review process

  12. Understanding molecular weight reduction of starch during heating-shearing processes

    NARCIS (Netherlands)

    Einde, van den R.M.; Goot, van der A.J.; Boom, R.M.

    2003-01-01

    Recent understanding of the mechanisms underlying the changes in molecular weight of starch as a function of process parameters during thermomechanical treatment, for example extrusion, holds promise towards more effective optimization of thermomechanical processes according to the desired modificat

  13. Process Design Concepts for Stabilization of High Level Waste Calcine

    Energy Technology Data Exchange (ETDEWEB)

    T. R. Thomas; A. K. Herbst

    2005-06-01

    The current baseline assumption is that packaging ¡§as is¡¨ and direct disposal of high level waste (HLW) calcine in a Monitored Geologic Repository will be allowed. The fall back position is to develop a stabilized waste form for the HLW calcine, that will meet repository waste acceptance criteria currently in place, in case regulatory initiatives are unsuccessful. A decision between direct disposal or a stabilization alternative is anticipated by June 2006. The purposes of this Engineering Design File (EDF) are to provide a pre-conceptual design on three low temperature processes under development for stabilization of high level waste calcine (i.e., the grout, hydroceramic grout, and iron phosphate ceramic processes) and to support a down selection among the three candidates. The key assumptions for the pre-conceptual design assessment are that a) a waste treatment plant would operate over eight years for 200 days a year, b) a design processing rate of 3.67 m3/day or 4670 kg/day of HLW calcine would be needed, and c) the performance of waste form would remove the HLW calcine from the hazardous waste category, and d) the waste form loadings would range from about 21-25 wt% calcine. The conclusions of this EDF study are that: (a) To date, the grout formulation appears to be the best candidate stabilizer among the three being tested for HLW calcine and appears to be the easiest to mix, pour, and cure. (b) Only minor differences would exist between the process steps of the grout and hydroceramic grout stabilization processes. If temperature control of the mixer at about 80„aC is required, it would add a major level of complexity to the iron phosphate stabilization process. (c) It is too early in the development program to determine which stabilizer will produce the minimum amount of stabilized waste form for the entire HLW inventory, but the volume is assumed to be within the range of 12,250 to 14,470 m3. (d) The stacked vessel height of the hot process vessels

  14. Molecular alignment effect on the photoassociation process via a pump-dump scheme.

    Science.gov (United States)

    Wang, Bin-Bin; Han, Yong-Chang; Cong, Shu-Lin

    2015-09-01

    The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na2) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X(1)Σ(+)) is associated into the molecule in the bound states of the excited state (A(1)Σ(+)) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse. PMID:26342366

  15. Molecular alignment effect on the photoassociation process via a pump-dump scheme

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bin-Bin; Han, Yong-Chang, E-mail: ychan@dlut.edu.cn; Cong, Shu-Lin [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)

    2015-09-07

    The photoassociation processes via the pump-dump scheme for the heternuclear (Na + H → NaH) and the homonuclear (Na + Na → Na{sub 2}) molecular systems are studied, respectively, using the time-dependent quantum wavepacket method. For both systems, the initial atom pair in the continuum of the ground electronic state (X{sup 1}Σ{sup +}) is associated into the molecule in the bound states of the excited state (A{sup 1}Σ{sup +}) by the pump pulse. Then driven by a time-delayed dumping pulse, the prepared excited-state molecule can be transferred to the bound states of the ground electronic state. It is found that the pump process can induce a superposition of the rovibrational levels |v, j〉 on the excited state, which can lead to the field-free alignment of the excited-state molecule. The molecular alignment can affect the dumping process by varying the effective coupling intensity between the two electronic states or by varying the population transfer pathways. As a result, the final population transferred to the bound states of the ground electronic state varies periodically with the delay time of the dumping pulse.

  16. Cascading activation from lexical processing to letter-level processing in written word production.

    Science.gov (United States)

    Buchwald, Adam; Falconer, Carolyn

    2014-01-01

    Descriptions of language production have identified processes involved in producing language and the presence and type of interaction among those processes. In the case of spoken language production, consensus has emerged that there is interaction among lexical selection processes and phoneme-level processing. This issue has received less attention in written language production. In this paper, we present a novel analysis of the writing-to-dictation performance of an individual with acquired dysgraphia revealing cascading activation from lexical processing to letter-level processing. The individual produced frequent lexical-semantic errors (e.g., chipmunk → SQUIRREL) as well as letter errors (e.g., inhibit → INBHITI) and had a profile consistent with impairment affecting both lexical processing and letter-level processing. The presence of cascading activation is suggested by lower letter accuracy on words that are more weakly activated during lexical selection than on those that are more strongly activated. We operationalize weakly activated lexemes as those lexemes that are produced as lexical-semantic errors (e.g., lethal in deadly → LETAHL) compared to strongly activated lexemes where the intended target word (e.g., lethal) is the lexeme selected for production. PMID:25163539

  17. West Valley demonstration project: alternative processes for solidifying the high-level wastes

    International Nuclear Information System (INIS)

    In 1980, the US Department of Energy (DOE) established the West Valley Solidification Project as the result of legislation passed by the US Congress. The purpose of this project was to carry out a high level nuclear waste management demonstration project at the Western New York Nuclear Service Center in West Valley, New York. The DOE authorized the Pacific Northwest Laboratory (PNL), which is operated by Battelle Memorial Institute, to assess alternative processes for treatment and solidification of the WNYNSC high-level wastes. The Process Alternatives Study is the suject of this report. Two pretreatment approaches and several waste form processes were selected for evaluation in this study. The two waste treatment approaches were the salt/sludge separation process and the combined waste process. Both terminal and interim waste form processes were studied. The terminal waste form processes considered were: borosilicate glass, low-alkali glass, marbles-in-lead matrix, and crystallinolecular potential and molecular dynamics calculations of the effect are yet to be completed. Cous oxide was also investigated. The reaction is first order in nitrite ion, second order in hydrogen ion, and between zero and first order in hydroxylamine monosulfonate, depending on the concentration

  18. First-principles calculation of core-level binding energy shift in surface chemical processes

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. Its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated.

  19. Molecular dynamics simulations of the nano-droplet impact process on hydrophobic surfaces

    International Nuclear Information System (INIS)

    Large-scale molecular dynamics simulations are used to study the dynamic processes of a nano-droplet impacting on hydrophobic surfaces at a microscopic level. Both the impact phenomena and the velocity distributions are recorded and analyzed. According to the simulation results, similar phenomena are obtained to those in macro-experiments. Impact velocity affects the spread process to a greater degree than at a level of contact angle when the velocity is relatively high. The velocity distribution along the X axis during spread is wave-like, either W- or M-shaped, and the velocity at each point is oscillatory; while the edges have the highest spread velocity and there are crests in the distribution curve which shift toward the edges over time. The distribution along the Y axis is <- or >-shaped, and the segments above the middle have the lowest decrease rate in the spreading process and the highest increase rate in the retraction process. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  20. First-principles interpretation of core-level spectroscopy of photoelectrochemical materials and processes

    Science.gov (United States)

    Pemmaraju, Sri Chaitanya Das; Prendergast, David

    2014-03-01

    We present two case studies of first-principles theoretical methods applied in conjunction with experimental core-level spectroscopy measurements to investigate the electronic structure and dynamical processes in molecular and interfacial systems relevant to photoelectrochemical (PEC) technologies. In the first, we study the core-level and valence spectroscopies of two zinc(II)-porphyrin based Donor-pi-Acceptor (D-p-A) dyes using the occupancy-constrained excited electron and core-hole (XCH) approach and time-dependent density functional theory (TDDFT) simulations. In the second, we use constrained DFT and TDDFT to interpret measured transient core-level shifts in time-resolved femtosecond x-ray photoelectron spectroscopy, investigating the dynamics of the electron injection process from a N3 dye molecule chemisorbed onto a ZnO substrate. These studies illustrate the utility of first-principles methods in guiding the design of better PEC materials. This work was performed at the Molecular Foundry, LBNL, supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

  1. Atmospheric processes on ice nanoparticles in molecular beams

    OpenAIRE

    Michal eFárník; Viktoriya ePoterya

    2014-01-01

    This review summarizes some recent experiments with ice nanoparticles (large water clusters) in molecular beams and outlines their atmospheric relevance: (1) Investigation of mixed water–nitric acid particles by means of the electron ionization and sodium doping combined with photoionization revealed the prominent role of HNO3 molecule as the condensation nuclei. (2) The uptake of atmospheric molecules by water ice nanoparticles has been studied, and the pickup cross sections for some molecul...

  2. Polyelectrolytes processing at pilot scale level by electron beam irradiation

    International Nuclear Information System (INIS)

    Three years of research, combined with engineering activities, have culminated in the development of a new method of electron beam processing applicable up to the pilot scale level, namely, the polyelectrolytes (acrylamide - acrylic acid copolymers) electron beam processing. This new radiation processing method has been achieved by bilateral co-operation between the National Institute for Laser, Plasma and Radiation Physics (NILPRP) and the Electrical Design and Research Institute, EDRI - Bucharest. The polyelectrolytes electron beam (EB) processing was put in operation at EDRI, where, recently, an industrial electron accelerator of 2 MeV and 20 kW, manufactured by Institute of Nuclear Physics, Novosibirsk, Russia was installed in a specially designed irradiation facility. Automatic start-up via computer control makes it compatible with industrial processing. According to the first conclusions, which resulted from our experimental research with regard to acrylamide - acrylic acid copolymers production by EB irradiation, the proper physical and chemical characteristics can be well controlled by chemical composition to be treated and by suitable adjustment of absorbed dose and absorbed dose rate. So, it was possible to obtain a very large area of characteristics and therefore a large area of applications. The conversion coefficient is very high (> 98%) and concentration of the residual monomer is under 0.05%. The tests applied to some wastewaters from the vegetable oil plants demonstrated that the fatty substances, matters in suspension, chemical oxygen demand and biological oxygen demand over 5 days were much reduced, in comparison with classical treatment. Also, sedimentation time was around four times smaller and sediment volume was 60% smaller than the values obtained in case of classical treatment. The necessary EB absorbed dose for the acrylamide - acrylic acid aqueous solution polymerization, established by optimization of chemical composition and irradiation

  3. An algebraic approach for simultaneous solution of process and molecular design problems

    Directory of Open Access Journals (Sweden)

    S. Bommareddy

    2010-09-01

    Full Text Available The property integration framework has allowed for simultaneous representation of processes and products from a properties perspective and thereby established a link between molecular and process design problems. The simultaneous approach involves solving two reverse problems. The first reverse problem identifies the property targets corresponding to the desired process performance. The second reverse problem is the reverse of a property prediction problem, which identifies the molecular structures that match the targets identified in the first problem. Group Contribution Methods (GCM are used to form molecular property operators that will be used to track properties. Earlier contributions in this area have worked to include higher order estimation of GCM for solving the molecular design problem. In this work, the accuracy of the property prediction is further enhanced by improving the techniques to enumerate higher order groups. Incorporation of these higher order enumeration techniques increases the efficiency of property prediction and thus the application range of the group contribution methods in molecular design problems. Successful tracking of properties is the key in applying the reverse problem formulation for integrated process and product design problems. An algebraic technique has been developed for solving process and molecular design problems simultaneously. Since both process and molecular property operators target the same optimum process performance, the set of inequality expressions can be solved simultaneously to identify the molecules that meet the desired process performance. Since this approach is based on an algebraic algorithm, any number of properties can be tracked simultaneously.

  4. Molecular characterization of low molecular weight dissolved organic matter in water reclamation processes using Orbitrap mass spectrometry.

    Science.gov (United States)

    Phungsai, Phanwatt; Kurisu, Futoshi; Kasuga, Ikuro; Furumai, Hiroaki

    2016-09-01

    Reclaimed water has recently become an important water source for urban use, but the composition of dissolved organic matter (DOM) in reclaimed water has rarely been characterized at the compound level because of its complexity. In this study, the transformation and changes in composition of low molecular weight DOM in water reclamation processes, where secondary effluent of the municipal wastewater treatment plant was further treated by biofiltration, ozonation and chlorination, were investigated by "unknown" screening analysis using Orbitrap mass spectrometry (Orbitrap MS). The intense ions were detected over an m/z range from 100 to 450. In total, 2412 formulae with various heteroatoms were assigned, and formulae with carbon (C), hydrogen (H) and oxygen (O) only and C, H, O and sulfur (S) were the most abundant species. During biofiltration, CHO-only compounds with relatively high hydrogen to carbon (H/C) ratio or with saturated structure were preferentially removed, while CHOS compounds were mostly removed. Ozonation induced the greatest changes in DOM composition. CHOS compounds were mostly decreased after ozonation while ozone selectively removed CHO compounds with relatively unsaturated structure and produced compounds that were more saturated and with a higher degree of oxidation. After chlorination, 168 chlorine-containing formulae, chlorinated disinfection by-products (DBPs), were additionally detected. Candidate DBP precursors were determined by tracking chlorinated DBPs formed via electrophilic substitution, half of which were generated during the ozonation. PMID:27235773

  5. Molecular characterization of low molecular weight dissolved organic matter in water reclamation processes using Orbitrap mass spectrometry.

    Science.gov (United States)

    Phungsai, Phanwatt; Kurisu, Futoshi; Kasuga, Ikuro; Furumai, Hiroaki

    2016-09-01

    Reclaimed water has recently become an important water source for urban use, but the composition of dissolved organic matter (DOM) in reclaimed water has rarely been characterized at the compound level because of its complexity. In this study, the transformation and changes in composition of low molecular weight DOM in water reclamation processes, where secondary effluent of the municipal wastewater treatment plant was further treated by biofiltration, ozonation and chlorination, were investigated by "unknown" screening analysis using Orbitrap mass spectrometry (Orbitrap MS). The intense ions were detected over an m/z range from 100 to 450. In total, 2412 formulae with various heteroatoms were assigned, and formulae with carbon (C), hydrogen (H) and oxygen (O) only and C, H, O and sulfur (S) were the most abundant species. During biofiltration, CHO-only compounds with relatively high hydrogen to carbon (H/C) ratio or with saturated structure were preferentially removed, while CHOS compounds were mostly removed. Ozonation induced the greatest changes in DOM composition. CHOS compounds were mostly decreased after ozonation while ozone selectively removed CHO compounds with relatively unsaturated structure and produced compounds that were more saturated and with a higher degree of oxidation. After chlorination, 168 chlorine-containing formulae, chlorinated disinfection by-products (DBPs), were additionally detected. Candidate DBP precursors were determined by tracking chlorinated DBPs formed via electrophilic substitution, half of which were generated during the ozonation.

  6. SENTINEL-2 image quality and level 1 processing

    Science.gov (United States)

    Meygret, Aimé; Baillarin, Simon; Gascon, Ferran; Hillairet, Emmanuel; Dechoz, Cécile; Lacherade, Sophie; Martimort, Philippe; Spoto, François; Henry, Patrice; Duca, Riccardo

    2009-08-01

    In the framework of the Global Monitoring for Environment and Security (GMES) programme, the European Space Agency (ESA) in partnership with the European Commission (EC) is developing the SENTINEL-2 optical imaging mission devoted to the operational monitoring of land and coastal areas. The Sentinel-2 mission is based on a twin satellites configuration deployed in polar sun-synchronous orbit and is designed to offer a unique combination of systematic global coverage with a wide field of view (290km), a high revisit (5 days at equator with two satellites), a high spatial resolution (10m, 20m and 60 m) and multi-spectral imagery (13 bands in the visible and the short wave infrared spectrum). SENTINEL-2 will ensure data continuity of SPOT and LANDSAT multispectral sensors while accounting for future service evolution. This paper presents the main geometric and radiometric image quality requirements for the mission. The strong multi-spectral and multi-temporal registration requirements constrain the stability of the platform and the ground processing which will automatically refine the geometric physical model through correlation technics. The geolocation of the images will take benefits from a worldwide reference data set made of SENTINEL-2 data strips geolocated through a global space-triangulation. These processing are detailed through the description of the level 1C production which will provide users with ortho-images of Top of Atmosphere reflectances. The huge amount of data (1.4 Tbits per orbit) is also a challenge for the ground processing which will produce at level 1C all the acquired data. Finally we discuss the different geometric (line of sight, focal plane cartography, ...) and radiometric (relative and absolute camera sensitivity) in-flight calibration methods that will take advantage of the on-board sun diffuser and ground targets to answer the severe mission requirements.

  7. Empoderamiento: Proceso, Nivel y Contexto Empowerment: Process, Level, and Context

    Directory of Open Access Journals (Sweden)

    Carmen Silva

    2004-11-01

    Full Text Available En este artículo se discute el fenómeno del empoderamiento y se analiza la distinción teórica entre proceso y resultado de empoderamiento (Zimmerman, 2000. A partir de las formulaciones de este autor y el aporte de una perspectiva interaccional (Bronfenbrenner, 1987, se sostiene que aquella diferenciación es poco viable en términos objetivos y absolutos o de esencia, pero sí útil, en términos analíticos, desde la percepción de la propia comunidad involucrada, que debe ser comprendida por el colaborador externo. También se propone establecer una diferencia entre contexto y nivel de empoderamiento, y analizar el contexto del fenómeno en los niveles individual, organizacional y comunitario del agregado social, lo que aporta claridad a su definición. De esta manera adquiere centralidad la concepción del empoderamiento como proceso en sucesivos contextos que benefician no sólo a los individuos sino que a los colectivos socialesA critical analysis of the concept of empowerment and the theoretical distinction between empowerment process and outcome (Zimmerman, 2000 are presented. Based on Zimmerman's conceptualisation, and the interaccional perspective (Bronfenbrenner, 1987, we argue that the distinction between empowerment process and outcome, though analytically useful (if based on the perception of the community itself from their own experience, which must be understood by professional agent is not always viable in absolute or objective terms. In addition, we suggest to distinguish between context and level of analyses in empowerment theory, and to analyze the context of the empowerment phenomenon at the individual, organizational and community level, which clarifies the definition of each of them. In sum, empowerment is conceived as a process within successive contexts that benefits not only individuals, but also different social aggregate kinds of groups

  8. Pseudomonas viridiflava, a multi host plant pathogen with significant genetic variation at the molecular level.

    Directory of Open Access Journals (Sweden)

    Panagiotis F Sarris

    Full Text Available The pectinolytic species Pseudomonas viridiflava has a wide host range among plants, causing foliar and stem necrotic lesions and basal stem and root rots. However, little is known about the molecular evolution of this species. In this study we investigated the intraspecies genetic variation of P. viridiflava amongst local (Cretan, as well as international isolates of the pathogen. The genetic and phenotypic variability were investigated by molecular fingerprinting (rep-PCR and partial sequencing of three housekeeping genes (gyrB, rpoD and rpoB, and by biochemical and pathogenicity profiling. The biochemical tests and pathogenicity profiling did not reveal any variability among the isolates studied. However, the molecular fingerprinting patterns and housekeeping gene sequences clearly differentiated them. In a broader phylogenetic comparison of housekeeping gene sequences deposited in GenBank, significant genetic variability at the molecular level was found between isolates of P. viridiflava originated from different host species as well as among isolates from the same host. Our results provide a basis for more comprehensive understanding of the biology, sources and shifts in genetic diversity and evolution of P. viridiflava populations and should support the development of molecular identification tools and epidemiological studies in diseases caused by this species.

  9. Organic conductors as novel ``molecular rulers`` for advanced manufacturing processes

    Energy Technology Data Exchange (ETDEWEB)

    Williams, J.M.

    1995-12-31

    Future advanced manufacturing equipment used in high technology programs will require ultra-high precision and associated machining tool operations that require placement accuracy of {approximately} 1--100 nm (1 nm = 10 {angstrom}). There is consensus among engineers that this equipment will be based on STM (Scanning Tunneling Microscope) technology. All such STM-based ``drivers`` must contain a metrology system that requires absolute length standards referenced to atomic spacings for calibration. Properly designed organic conductor substrate crystals have the potential to be molecular rulers for STM-based advanced manufacturing equipment. The major challenges in future organic conductor research aimed at STM metrology application are listed.

  10. HELAC-PHEGAS: A generator for all parton level processes

    Science.gov (United States)

    Cafarella, Alessandro; Papadopoulos, Costas G.; Worek, Malgorzata

    2009-10-01

    The updated version of the HELAC-PHEGAS event generator is presented. The matrix elements are calculated through Dyson-Schwinger recursive equations using color connection representation. Phase-space generation is based on a multichannel approach, including optimization. HELAC-PHEGAS generates parton level events with all necessary information, in the most recent Les Houches Accord format, for the study of any process within the Standard Model in hadron and lepton colliders. New version program summaryProgram title: HELAC-PHEGAS Catalogue identifier: ADMS_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADMS_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 35 986 No. of bytes in distributed program, including test data, etc.: 380 214 Distribution format: tar.gz Programming language: Fortran Computer: All Operating system: Linux Classification: 11.1, 11.2 External routines: Optionally Les Houches Accord (LHA) PDF Interface library ( http://projects.hepforge.org/lhapdf/) Catalogue identifier of previous version: ADMS_v1_0 Journal reference of previous version: Comput. Phys. Comm. 132 (2000) 306 Does the new version supersede the previous version?: Yes, partly Nature of problem: One of the most striking features of final states in current and future colliders is the large number of events with several jets. Being able to predict their features is essential. To achieve this, the calculations need to describe as accurately as possible the full matrix elements for the underlying hard processes. Even at leading order, perturbation theory based on Feynman graphs runs into computational problems, since the number of graphs contributing to the amplitude grows as n!. Solution method: Recursive algorithms based on Dyson-Schwinger equations have been developed recently in

  11. Molecular solution processing of metal chalcogenide thin film solar cells

    OpenAIRE

    Yang, Wenbing

    2013-01-01

    The barrier to utilize solar generated electricity mainly comes from their higher cost relative to fossil fuels. However, innovations with new materials and processing techniques can potentially make cost effective photovoltaics. One such strategy is to develop solution processed photovoltaics which avoid the expensive vacuum processing required by traditional solar cells. The dissertation is mainly focused on two absorber material system for thin film solar cells: chalcopyrite CuIn(S,Se)2 (C...

  12. Molecular Mechanisms Mediating the Adaptive Regulation of Intestinal Riboflavin Uptake Process.

    Directory of Open Access Journals (Sweden)

    Veedamali S Subramanian

    Full Text Available The intestinal absorption process of vitamin B2 (riboflavin, RF is carrier-mediated, and all three known human RF transporters, i.e., hRFVT-1, -2, and -3 (products of the SLC52A1, 2 & 3 genes, respectively are expressed in the gut. We have previously shown that the intestinal RF uptake process is adaptively regulated by substrate level, but little is known about the molecular mechanism(s involved. Using human intestinal epithelial NCM460 cells maintained under RF deficient and over-supplemented (OS conditions, we now show that the induction in RF uptake in RF deficiency is associated with an increase in expression of the hRFVT-2 & -3 (but not hRFVT-1 at the protein and mRNA levels. Focusing on hRFVT-3, the predominant transporter in the intestine, we also observed an increase in the level of expression of its hnRNA and activity of its promoter in the RF deficiency state. An increase in the level of expression of the nuclear factor Sp1 (which is important for activity of the SLC52A3 promoter was observed in RF deficiency, while mutating the Sp1/GC site in the SLC52A3 promoter drastically decreased the level of induction in SLC52A3 promoter activity in RF deficiency. We also observed specific epigenetic changes in the SLC52A3 promoter in RF deficiency. Finally, an increase in hRFVT-3 protein expression at the cell surface was observed in RF deficiency. Results of these investigations show, for the first time, that transcriptional and post-transcriptional mechanisms are involved in the adaptive regulation of intestinal RF uptake by the prevailing substrate level.

  13. Tree-indexed processes: a high level crossing analysis

    Directory of Open Access Journals (Sweden)

    Mark Kelbert

    2003-01-01

    Full Text Available Consider a branching diffusion process on R1 starting at the origin. Take a high level u>0 and count the number R(u,n of branches reaching u by generation n. Let Fk,n(u be the probability P(R(u,n

  14. Molecular-level engineering of protein physical hydrogels for predictive sol-gel phase behavior

    OpenAIRE

    Mulyasasmita, Widya; Lee, Ji Seok; Heilshorn, Sarah C.

    2011-01-01

    Predictable tuning of bulk mechanics from the molecular level remains elusive in many physical hydrogel systems due to the reliance on non-specific and non-stoichiometric chain interactions for network formation. We describe a Mixing-Induced Two-Component Hydrogel (MITCH) system, in which network assembly is driven by specific and stoichiometric peptide-peptide binding interactions. By integrating protein science methodologies with simple polymer physics model, we manipulate the polypeptide b...

  15. Investigation of variables influencing cognitive inhibition: from the behavioral to the molecular level

    OpenAIRE

    Dieler, Alica Christina

    2011-01-01

    The present work investigated the neural mechanisms underlying cognitive inhibition/thought suppression in Anderson’s and Green’s Think/No-Think paradigm (TNT), as well as different variables influencing these mechanisms at the cognitive, the neurophysiological, the electrophysiological and the molecular level. Neurophysiological data collected with fNIRS and fMRI have added up to the existing evidence of a fronto-hippocampal network interacting during the inhibition of unwanted thoughts. Som...

  16. Sensing, physiological effects and molecular response to elevated CO2 levels in eukaryotes

    OpenAIRE

    Sharabi, Kfir; Lecuona, Emilia; Helenius, Iiro Taneli; Beitel, Greg J.; Sznajder, Jacob Iasha; Gruenbaum, Yosef

    2009-01-01

    Carbon dioxide (CO2) is an important gaseous molecule that maintains biosphere homeostasis and is an important cellular signalling molecule in all organisms. The transport of CO2 through membranes has fundamental roles in most basic aspects of life in both plants and animals. There is a growing interest in understanding how CO2 is transported into cells, how it is sensed by neurons and other cell types and in understanding the physiological and molecular consequences of elevated CO2 levels (h...

  17. Molecular-Level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2(110)

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, Michael A.; Lyubinetsky, Igor

    2013-06-12

    The field of heterogeneous photocatalysis has grown considerably in the decades since Fujishima and Honda's ground-breaking publications of photoelectrochemistry on TiO2. Numerous review articles continue to point to both progress made in the use of heterogeneous materials (such as TiO2) to perform photoconversion processes, and the many opportunities and challenges in heterogeneous photocatalysis research such as solar energy conversion and environmental remediation. The past decade has also seen an increase in the use of molecular-level approaches applied to model single crystal surfaces in an effort to obtain new insights into photocatalytic phenomena. In particular, scanning probe techniques (SPM) have enabled researchers to take a ‘nanoscale’ approach to photocatalysis that includes interrogation of the reactivities of specific sites and adsorbates on a model photocatalyst surface. The rutile TiO2(110) surface has become the prototypical oxide single crystal surface for fundamental studies of many interfacial phenomena. In particular, TiO2(110) has become an excellent model surface for probing photochemical and photocatalytic reactions at the molecular level. A variety of experimental approaches have emerged as being ideally suited for studying photochemical reactions on TiO2(110), including desorption-oriented approaches and electronic spectroscopies, but perhaps the most promising techniques for evaluating site-specific properties are those of SPM. In this review, we highlight the growing use of SPM techniques in providing molecular-level insights into surface photochemistry on the model photocatalyst surface of rutile TiO2(110). Our objective is to both illustrate the unique knowledge that scanning probe techniques have already provided the field of photocatalysis, and also to motivate a new generation of effort into the use of such approaches to obtain new insights into the molecular level details of photochemical events occurring at interfaces

  18. Predicting the residual aluminum level in water treatment process

    Directory of Open Access Journals (Sweden)

    J. Tomperi

    2012-06-01

    Full Text Available In water treatment processes, aluminum salts are widely used as coagulation chemical. High dose of aluminum has been proved to be at least a minor health risk and some evidence points out that aluminum could increase the risk of Alzheimer's disease thus it is important to minimize the amount of residual aluminum in drinking water and water used at food industry. In this study, the data of a water treatment plant (WTP was analyzed and the residual aluminum in drinking water was predicted using Multiple Linear Regression (MLR and Artificial Neural Network (ANN models. The purpose was to find out which variables affect the amount of residual aluminum and create simple and reliable prediction models which can be used in an early warning system (EWS. Accuracy of ANN and MLR models were compared. The new nonlinear scaling method based on generalized norms and skewness was used to scale all measurement variables to range [−2...+2] before data-analysis and modeling. The effect of data pre-processing was studied by comparing prediction results to ones achieved in an earlier study. Results showed that it is possible to predict the baseline level of residual aluminum in drinking water with a simple model. Variables that affected the most the amount of residual aluminum were among others: raw water temperature, raw water KMnO4 and PAC / KMnO4-ratio. The accuracies of MLR and ANN models were found to be almost equal. Study also showed that data pre-processing affects to the final prediction result.

  19. Predicting the residual aluminum level in water treatment process

    Directory of Open Access Journals (Sweden)

    J. Tomperi

    2013-06-01

    Full Text Available In water treatment processes, aluminum salts are widely used as coagulation chemical. High dose of aluminum has been proved to be at least a minor health risk and some evidence points out that aluminum could increase the risk of Alzheimer's disease. Thus it is important to minimize the amount of residual aluminum in drinking water and water used at food industry. In this study, the data of a water treatment plant (WTP was analyzed and the residual aluminum in drinking water was predicted using Multiple Linear Regression (MLR and Artificial Neural Network (ANN models. The purpose was to find out which variables affect the amount of residual aluminum and create simple and reliable prediction models which can be used in an early warning system (EWS. Accuracy of ANN and MLR models were compared. The new nonlinear scaling method based on generalized norms and skewness was used to scale all measurement variables to range [−2...+2] before data-analysis and modeling. The effect of data pre-processing was studied by comparing prediction results to ones achieved in an earlier study. Results showed that it is possible to predict the baseline level of residual aluminum in drinking water with a simple model. Variables that affected the most the amount of residual aluminum were among others: raw water temperature, raw water KMnO4 and PAC/KMnO4 (Poly-Aluminum Chloride/Potassium permanganate-ratio. The accuracies of MLR and ANN models were found to be almost the same. Study also showed that data pre-processing affects to the final prediction result.

  20. Atmospheric processes on ice nanoparticles in molecular beams

    Directory of Open Access Journals (Sweden)

    Michal eFárník

    2014-02-01

    Full Text Available This review summarizes some recent experiments with ice nanoparticles (large water clusters in molecular beams and outlines their atmospheric relevance: (1 Investigation of mixed water–nitric acid particles by means of the electron ionization and sodium doping combined with photoionization revealed the prominent role of HNO3 molecule as the condensation nuclei. (2 The uptake of atmospheric molecules by water ice nanoparticles has been studied, and the pickup cross sections for some molecules exceed significantly the geometrical sizes of the ice nanoparticles. (3 Photodissociation of hydrogen halides on water ice particles has been shown to proceed via excitation of acidically dissociated ion pair and subsequent biradical generation and H3O dissociation. The photodissociation of CF2Cl2 molecule in clusters is also mentioned. Possible atmospheric consequences of all these results are briefly discussed.

  1. Effects of molecular structural variants on serum Krebs von den Lungen-6 levels in sarcoidosis

    OpenAIRE

    Shigemura Masahiko; Nasuhara Yasuyuki; Konno Satoshi; Shimizu Chikara; Matsuno Kazuhiko; Yamguchi Etsuro; Nishimura Masaharu

    2012-01-01

    Abstract Background Serum Krebs von den Lungen-6 (KL-6), which is classified as human mucin-1 (MUC1), is used as a marker of sarcoidosis and other interstitial lung diseases. However, there remain some limitations due to a lack of information on the factors contributing to increased levels of serum KL-6. This study was designed to investigate the factors contributing to increased levels of serum KL-6 by molecular analysis. Methods Western blot analysis using anti-KL-6 antibody was performed s...

  2. Effects of molecular structural variants on serum Krebs von den Lungen-6 levels in sarcoidosis

    OpenAIRE

    Shigemura, Masahiko; Nasuhara, Yasuyuki; Konno, Satoshi; Shimizu, Chikara; Matsuno, Kazuhiko; Yamguchi, Etsuro; Nishimura, Masaharu

    2012-01-01

    Background: Serum Krebs von den Lungen-6 (KL-6), which is classified as human mucin-1 (MUC1), is used as a marker of sarcoidosis and other interstitial lung diseases. However, there remain some limitations due to a lack of information on the factors contributing to increased levels of serum KL-6. This study was designed to investigate the factors contributing to increased levels of serum KL-6 by molecular analysis. Methods: Western blot analysis using anti-KL-6 antibody was performed simultan...

  3. Molecular Modeling of Environmentally Important Processes: Reduction Potentials

    Science.gov (United States)

    Lewis, Anne; Bumpus, John A.; Truhlar, Donald G.; Cramer, Christopher J.

    2004-01-01

    The increasing use of computational quantum chemistry in the modeling of environmentally important processes is described. The employment of computational quantum mechanics for the prediction of oxidation-reduction potential for solutes in an aqueous medium is discussed.

  4. Direct observation of atomic-level nucleation and growth processes from an ultrathin metallic glass films

    Energy Technology Data Exchange (ETDEWEB)

    Huang, K. Q.; Cao, C. R.; Sun, Y. T.; Li, J.; Bai, H. Y.; Zheng, D. N., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn; Wang, W. H., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Gu, L., E-mail: l.gu@iphy.ac.cn, E-mail: dzheng@iphy.ac.cn, E-mail: whw@iphy.ac.cn [Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China); Collaborative Innovation Center of Quantum Matter, Beijing 100190 (China)

    2016-01-07

    Till date, there have been no direct atomic-level experimental observations of the earliest stages of the nucleation and growth processes of nanocrystals formed by thermally induced crystallization in ultrathin metallic glasses (MGs). Here, we present a study of the crystallization process in atomically thin and highly stable MG films using double spherical aberration-corrected scanning transmission electron microscopy (Cs-TEM). Taking advantage of the stability of MG films with a slow crystallization process and the atomic-level high resolution of Cs-TEM, we observe the formation of the nucleus precursor of nanocrystals formed by atom aggregation followed by concomitant coalescence and stepwise evolution of the shape of the nanocrystals with a monodispersed and separated bimodal size distribution. Molecular dynamics simulation of the atomic motion in the glass film on a rigid amorphous substrate confirms the stepwise evolution processes of atom aggregation, cluster formation, cluster movement on the substrate, and cluster coalescence into larger crystalline particles. Our results might provide a better fundamental understanding of the nucleation and growth processes of nanocrystals in thin MG films.

  5. Molecular imaging with radionuclides, a powerful technique for studying biological processes in vivo

    Science.gov (United States)

    Cisbani, E.; Cusanno, F.; Garibaldi, F.; Magliozzi, M. L.; Majewski, S.; Torrioli, S.; Tsui, B. M. W.

    2007-02-01

    Our team is carrying on a systematic study devoted to the design of a SPECT detector with submillimeter resolution and adequate sensitivity (1 cps/kBq). Such system will be used for functional imaging of biological processes at molecular level in small animal. The system requirements have been defined by two relevant applications: study of atherosclerotic plaques characterization and stem cells diffusion and homing. In order to minimize costs and implementation time, the gamma detector will be based—as much as possible—on conventional components: scintillator crystal and position sensitive PhotoMultipliers read by individual channel electronics. A coded aperture collimator should be adapted to maximize the efficiency. The optimal selection of the detector components is investigated by systematic use of Monte-Carlo simulations (and laboratory validation tests); and finally preliminary results are presented and discussed here.

  6. Heat impact caused molecular level changes in solid and dissolved soil organic matter

    Science.gov (United States)

    Hofmann, Diana; Steffen, Bernhard; Eckhardt, Kai-Uwe; Leinweber, Peter

    2015-04-01

    resolution (used 400.000 at m/z 400 Da) and mass accuracy (≤ 1 ppm), simultaneously providing molecular level details of thousands of compounds. The characteristics and differences of the FTICR-MS spectra with as many as ten or more peaks at each nominal mass are discussed: heated samples showed considerable higher intensities of even numbered peaks. An in-house developed, automated post processing was used for further exploitation of the data with the aim of an unambiguous assignment of as many peaks as possible. Obtained mass lists were transformed for sorting and preparation/ interpretation of graphics like Kendrick and van Krevelen plots. The heat-treated solid samples show decreasing C/N ratios and the formation cyclic and N-heterocyclic compounds in good agreement among the various methods (Py-FIMS and C- and N-XANES). Detailed insight into the hot-water extracts by FTICR-MS showed clear qualitative as well as quantitative changes in the number and the intensity of nitrogen and nitrogen + sulfur containing compounds, respectively, which generally became enriched under soil heating. This demonstrates for the first time, that not only the bulk SOM is affected in structure by heat impact but also the more mobile DOM. We assume, that heat impact volatilizes and oxidizes parts of the organic substances is as expected but another part of the substances incorporates (further) nitrogen atom(s) similar to the generation of new compounds under the conditions of plasma etching in nitrogen atmosphere. This would explain to some extent, why soils are e.g. after fire clearing of vegetation are highly fertile for a short period (better plant acceptable compounds) but become more infertile in the long run, especially under tropical conditions with frequently heavy rain that would lead to an increased leaching of compounds with higher polarity.

  7. Identifying Enclosed Chemical Reaction and Dynamics at the Molecular Level Using Shell-Isolated Miniaturized Plasmonic Liquid Marble.

    Science.gov (United States)

    Han, Xuemei; Lee, Hiang Kwee; Lee, Yih Hong; Hao, Wei; Liu, Yejing; Phang, In Yee; Li, Shuzhou; Ling, Xing Yi

    2016-04-21

    Current microscale tracking of chemical kinetics is limited to destructive ex situ methods. Here we utilize Ag nanocube-based plasmonic liquid marble (PLM) microreactor for in situ molecular-level identification of reaction dynamics. We exploit the ultrasensitive surface-enhanced Raman scattering (SERS) capability imparted by the plasmonic shell to unravel the mechanism and kinetics of aryl-diazonium surface grafting reaction in situ, using just a 2-μL reaction droplet. This reaction is a robust approach to generate covalently functionalized metallic surfaces, yet its kinetics remain unknown to date. Experiments and simulations jointly uncover a two-step sequential grafting process. An initial Langmuir chemisorption of sulfonicbenzene diazonium (dSB) salt onto Ag surfaces forms an intermediate sulfonicbenzene monolayer (Ag-SB), followed by subsequent autocatalytic multilayer growth of Ag-SB3. Kinetic rate constants reveal 19-fold faster chemisorption than multilayer growth. Our ability to precisely decipher molecular-level reaction dynamics creates opportunities to develop more efficient processes in synthetic chemistry and nanotechnology. PMID:27050645

  8. Property Integration - A New Approach for Simultaneous Solution of Process and Molecular Design Problems

    DEFF Research Database (Denmark)

    The objective of this paper is to introduce the new concept of property integration. It is based on tracking and integrating properties throughout the process. This is made possible by exploiting the unique features at the interface of process and molecular design. Recently developed clustering...... concepts are employed to identify optimal properties without commitment to specific species. Subsequently, group contribution methods and molecular design techniques are employed to solve the reverse property prediction problem to design molecules possessing the optimal properties....

  9. Vibrational Distribution of Hydrogen Molecular Ions in High-Energy Ionization Processes

    Institute of Scientific and Technical Information of China (English)

    CHEN Shao-Hao; HE Chun-Long; CHEN Chao; LI Jia-Ming

    2005-01-01

    @@ A theoretical time-dependent wave-packet dynamics method is applied to calculate the distribution of vibrational states of hydrogen molecular ions produced in high-energy ionization processes of hydrogen molecules. The isotope effect is elucidated in agreement with the available experimental measurements. Our proposed method should be readily applied in other atomic and molecular processes considering great advances in electronic computation science and technology.

  10. Effects of subchronic exposure to glyphosate in juvenile oysters (Crassostrea gigas): From molecular to individual levels.

    Science.gov (United States)

    Mottier, Antoine; Séguin, Alexis; Devos, Alexandre; Pabic, Charles Le; Voiseux, Claire; Lebel, Jean Marc; Serpentini, Antoine; Fievet, Bruno; Costil, Katherine

    2015-06-30

    Glyphosate-based herbicides are extensively used and can be measured in aquatic ecosystems, including coastal waters. The effect of glyphosate on non-target organisms is an issue of worldwide concern. The aim of this study was to investigate the effects of subchronic exposure to glyphosate in juvenile oysters, Crassostrea gigas. Yearling oysters were exposed to three concentrations of glyphosate (0.1, 1 and 100μgL(-1)) for 56days. Various endpoints were studied, from the individual level (e.g., gametogenesis and tissue alterations) to the molecular level (mRNA quantification), including biochemical endpoints such as glutathione-S-transferase (GST) and catalase activities and malondialdehyde content. No mortality and growth occurred during the experiment, and individual biomarkers revealed only slight effects. The levels of gene expression significantly increased in oysters exposed to the highest glyphosate concentration (GST and metallothioneins) or to all concentrations (multi-xenobiotic resistance). These results suggested an activation of defence mechanisms at the molecular level.

  11. Contamination Revealed by Indicator Microorganism Levels during Veal Processing.

    Science.gov (United States)

    Bosilevac, Joseph M; Wang, Rong; Luedtke, Brandon E; Wheeler, Tommy L; Koohmaraie, Mohammad

    2016-08-01

    During site visits of veal processors, the U.S. Department of Agriculture, Food Safety Inspection Service (FSIS) has reported processing deficiencies that likely contribute to increased levels of veal contamination. Here, we report the results of measuring aerobic plate count bacteria (APC), Enterobacteriaceae, coliforms (CF), and Escherichia coli during eight sample collections at five veal processors to assess contamination during the harvest of bob veal and formula-fed veal before (n = 5 plants) and after (n = 3 plants) changes to interventions and processing practices. Hides of veal calves at each plant had mean log CFU/100 cm(2) APC, Enterobacteriaceae, CF, and E. coli of 6.02 to 8.07, 2.95 to 5.24, 3.28 to 5.83, and 3.08 to 5.59, respectively. Preintervention carcasses had mean log CFU/100 cm(2) APC, Enterobacteriaceae, CF, and E. coli of 3.08 to 5.22, 1.16 to 3.47, 0.21 to 3.06, and -0.07 to 3.10, respectively, before and 2.72 to 4.50, 0.99 to 2.76, 0.69 to 2.26, and 0.33 to 2.12, respectively, after changes were made to improve sanitary dressing procedures. Final veal carcasses had mean log CFU/100 cm(2) APC, Enterobacteriaceae, CF, and E. coli of 0.36 to 2.84, -0.21 to 1.59, -0.23 to 1.59, and -0.38 to 1.45 before and 0.44 to 2.64, -0.16 to 1.33, -0.42 to 1.20, and 0.48 to 1.09 after changes were made to improve carcass-directed interventions. Whereas the improved dressing procedures resulted in improved carcass cleanliness, the changes to carcass-directed interventions were less successful, and veal processors are urged to use techniques that ensure uniform and consistent delivery of antimicrobials to carcasses. Analysis of results comparing bob veal to formula-fed veal found bob veal hides, preintervention carcasses, and final carcasses to have increased (P 0.05) relative to formula fed veal. When both veal categories were harvested at the same plant on the same day, similar results were observed. Since identification by FSIS, the control of

  12. Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units.

    Science.gov (United States)

    Lindert, Steffen; Bucher, Denis; Eastman, Peter; Pande, Vijay; McCammon, J Andrew

    2013-11-12

    The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling.

  13. Hanford low-level waste process chemistry testing data package

    International Nuclear Information System (INIS)

    Recently, the Tri-Party Agreement (TPA) among the State of Washington Department of Ecology, U.S. Department of Energy (DOE) and the US Environmental Protection Agency (EPA) for the cleanup of the Hanford Site was renegotiated. The revised agreement specifies vitrification as the encapsulation technology for low level waste (LLW). A demonstration, testing, and evaluation program underway at Westinghouse Hanford Company to identify the best overall melter-system technology available for vitrification of Hanford Site LLW to meet the TPA milestones. Phase I is a open-quotes proof of principleclose quotes test to demonstrate that a melter system can process a simulated highly alkaline, high nitrate/nitrite content aqueous LLW feed into a glass product of consistent quality. Seven melter vendors were selected for the Phase I evaluation: joule-heated melters from GTS Duratek, Incorporated (GDI); Envitco, Incorporated (EVI); Penberthy Electomelt, Incorporated (PEI); and Vectra Technologies, Incorporated (VTI); a gas-fired cyclone burner from Babcock ampersand Wilcox (BCW); a plasma torch-fired, cupola furnace from Westinghouse Science and Technology Center (WSTC); and an electric arc furnace with top-entering vertical carbon electrodes from the U.S. Bureau of Mines (USBM)

  14. Coexistence of spinodal instability and thermal nucleation in thin-film rupture: Insights from molecular levels

    Science.gov (United States)

    Nguyen, Trung Dac; Fuentes-Cabrera, Miguel; Fowlkes, Jason D.; Rack, Philip D.

    2014-03-01

    Despite extensive investigation using hydrodynamic models and experiments over the past decades, there remain open questions regarding the origin of the initial rupture of thin liquid films. One of the reasons that makes it difficult to identify the rupture origin is the coexistence of two dewetting mechanisms, namely, thermal nucleation and spinodal instability, as observed in many experimental studies. Using a coarse-grained model and large-scale molecular dynamics simulations, we are able to characterize the very early stage of dewetting in nanometer-thick liquid-metal films wetting a solid substrate. We observe the features characteristic of both spinodal instability and thermal nucleation in the spontaneously dewetting films and show that these two macroscopic mechanisms share a common origin at molecular levels.

  15. Deep levels in Ga-doped ZnSe grown by molecular-beam epitaxy

    Science.gov (United States)

    Venkatesan, S.; Pierret, R. F.; Qiu, J.; Kobayashi, M.; Gunshor, R. L.; Kolodziejski, L. A.

    1989-10-01

    Results of a deep-level transient spectroscopy study of Ga-doped ZnSe thin films grown by molecular-beam epitaxy are presented. Two prominent deep levels were observed in all the samples investigated. The concentration of the trap detected at 0.34 eV below the conduction-band edge was essentially independent of the doping concentration and is attributed to native defects arising from Se vacancies in the ZnSe films. The second level with an activation energy of 0.26 eV shows a very strong doping dependence and is tentatively identified as arising from dopant-site (gallium-on-zinc-site) defects complexed with selenium vacancies. Preliminary results also indicate that planar doping of ZnSe significantly reduces the concentration of the Ga-vacancy complex.

  16. Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    Hui-fen Zhang; Gan Li; Xiao-feng Tian; Tao Gao

    2011-01-01

    Molecular dynamics calculation of UO2 in a wide temperature range are presented and discussed.The calculated lattice parameters,mean square displacements,and dynamic property of phonon-level density of the velocity auto-correlation functions for UO2 are provided.The Morelon potential and the Basak potential are employed.It confirms that the calculated lattice parameters using the Basak potential are in nearly perfect agreement with the reported values.The models successfully predict mean square displacement and Bredig transition.Furthermore,the phonon-level density of uranium dioxide are discussed.The intensity of phonon-level density increases with temperature,and the properties of UO2 are characterized by large thermal vibrations rather than extensive disorder.

  17. Singlet molecular oxygen generated in dark biological process.

    Science.gov (United States)

    Di Mascio, Paolo; Medeiros, Marisa H G

    2014-10-01

    Ultraweak chemiluminescence arising from biomolecules oxidation has been attributed to the radiative deactivation of singlet molecular oxygen [(1)O2] and electronically excited triplet carbonyl products involving dioxetane intermediates. As examples, we will discuss the generation of (1)O2 from lipid hydroperoxides, which involves a cyclic mechanism from a linear tetraoxide intermediate. The generation of (1)O2 in aqueous solution via energy transfer from the excited triplet acetone arising from the thermodecomposition of dioxetane a chemical source, and horseradish peroxidase-catalyzed oxidation of 2-methylpropanal, as an enzymatic source, will also be discussed. The approach used to unequivocally demonstrate the generation of (1)O2 in these reactions is the use of (18)O-labeled hydroperoxide / triplet dioxygen ((18)[(3)O2]), the detection of labeled compounds by HPLC coupled to tandem mass spectrometry (HPLC-MS/MS) and the direct spectroscopic detection and characterization of (1)O2 light emission. Characteristic light emission at 1,270nm, corresponding to the singlet delta state monomolecular decay was observed. Using(18)[(3)O2], we observed the formation of (18)O-labeled (1)O2 ((18)[(1)O2]) by the chemical trapping of (18)[(1)O2]with the anthracene-9,10-diyldiethane-2,1-diyl disulfate disodium salt (EAS) and detected the corresponding (18)O-labeled EAS endoperoxide usingHPLC-MS/MS. The combined use of the thermolysis of a water-soluble naphthalene endoperoxide as a generator of (18)O labeled (1)O2 and the sensitivity of HPLC-MS/MS allowed the study of (1)O2reactivity toward biomolecules. Photoemission properties and chemical trapping clearly demonstrate that the production of hydroperoxide and excited carbonyls generates (18)[(1)O2], and points to the involvement of (1)O2 in physiological and pathophysiological mechanism. Supported by FAPESP (2012/12663-1), CAPES, INCT Redoxoma (FAPESP/CNPq/CAPES; 573530/2008-4), NAP Redoxoma (PRPUSP; 2011.1.9352.1.8), CEPID

  18. Quantum simulation and quantum information processing with molecular dipolar crystals

    International Nuclear Information System (INIS)

    In this thesis interactions between dipolar crystals and neutral atoms or separated molecules have been investigated. They were motivated to realize new kinds of lattice models in mixtures of atoms and polar molecules where an MDC functions as an underlying periodic lattice structure for the second species. Such models bring out the peculiar features of MDC's, that include a controllable, potentially sub-optical wavelength periodicity and strong particle phonon interactions. Only stable collisional configurations have been investigated, excluding chemical reactions between the substituents, and crystal distortions beyond the scope of perturbation theory. The system was treated in the polaron picture where particles of the second species are dressed by surrounding crystal phonons. To describe the competition between coherent and incoherent dynamics of the polarons, a master equation in the Brownian motion limit was used with phonons treated as a thermal heat bath. It was shown analytically that in a wide range of realistic parameters the corrections to the coherent time evolution are small, and that the dynamics of the dressed particles can be described by an effective extended Hubbard model with controllable system parameters. The last chapter of this thesis contains a proposal for QIP with cold polar molecules that, in contrast to previous works, uses an MDC as a quantum register. It was motivated by the unique features of dipolar molecules and to exploit the peculiar physical conditions in dipolar crystals. In this proposal the molecular dipole moments were tailored by non-local fields to include a small, switchable, state-dependent dipole moment in addition to the large internal state independent moment that stabilizes the crystal. It was shown analytically that a controllable, non-trivial phonon-mediated interaction can be generated that exceeds non-trivial, direct dipole-dipole couplings. The addressability problem due to high crystal densities was overcome by

  19. MOLOCH computer code for molecular-dynamics simulation of processes in condensed matter

    Directory of Open Access Journals (Sweden)

    Derbenev I.V.

    2011-01-01

    Full Text Available Theoretical and experimental investigation into properties of condensed matter is one of the mainstreams in RFNC-VNIITF scientific activity. The method of molecular dynamics (MD is an innovative method of theoretical materials science. Modern supercomputers allow the direct simulation of collective effects in multibillion atom sample, making it possible to model physical processes on the atomistic level, including material response to dynamic load, radiation damage, influence of defects and alloying additions upon material mechanical properties, or aging of actinides. During past ten years, the computer code MOLOCH has been developed at RFNC-VNIITF. It is a parallel code suitable for massive parallel computing. Modern programming techniques were used to make the code almost 100% efficient. Practically all instruments required for modelling were implemented in the code: a potential builder for different materials, simulation of physical processes in arbitrary 3D geometry, and calculated data processing. A set of tests was developed to analyse algorithms efficiency. It can be used to compare codes with different MD implementation between each other.

  20. Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Giorgi, G.L., E-mail: g.giorgi@inrim.it [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Roncaglia, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Raffa, F.A. [Politecnico di Torino, Dipartimento di Scienza Applicata e Tecnologia, Corso Duca degli Abruzzi 24, I-10129 Torino (Italy); Genovese, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy)

    2015-10-15

    During the long course of evolution, nature has learnt how to exploit quantum effects. In fact, recent experiments reveal the existence of quantum processes whose coherence extends over unexpectedly long time and space ranges. In particular, photosynthetic processes in light-harvesting complexes display a typical oscillatory dynamics ascribed to quantum coherence. Here, we consider the simple model where a dimer made of two chromophores is strongly coupled with a quasi-resonant vibrational mode. We observe the occurrence of wide oscillations of genuine quantum correlations, between electronic excitations and the environment, represented by vibrational bosonic modes. Such a quantum dynamics has been unveiled through the calculation of the negativity of entanglement and the discord, indicators widely used in quantum information for quantifying the resources needed to realize quantum technologies. We also discuss the possibility of approximating additional weakly-coupled off-resonant vibrational modes, simulating the disturbances induced by the rest of the environment, by a single vibrational mode. Within this approximation, one can show that the off-resonant bath behaves like a classical source of noise.

  1. Protein Molecular Structures, Protein SubFractions, and Protein Availability Affected by Heat Processing: A Review

    Directory of Open Access Journals (Sweden)

    Peiqiang Yu

    2007-01-01

    Full Text Available The utilization and availability of protein depended on the types of protein and their specific susceptibility to enzymatic hydrolysis (inhibitory activities in the gastrointestine and was highly associated with protein molecular structures. Studying internal protein structure and protein subfraction profiles leaded to an understanding of the components that make up a whole protein. An understanding of the molecular structure of the whole protein was often vital to understanding its digestive behavior and nutritive value in animals. In this review, recently obtained information on protein molecular structural effects of heat processing was reviewed, in relation to protein characteristics affecting digestive behavior and nutrient utilization and availability. The emphasis of this review was on (1 using the newly advanced synchrotron technology (S-FTIR as a novel approach to reveal protein molecular chemistry affected by heat processing within intact plant tissues; (2 revealing the effects of heat processing on the profile changes of protein subfractions associated with digestive behaviors and kinetics manipulated by heat processing; (3 prediction of the changes of protein availability and supply after heat processing, using the advanced DVE/OEB and NRC-2001 models, and (4 obtaining information on optimal processing conditions of protein as intestinal protein source to achieve target values for potential high net absorbable protein in the small intestine. The information described in this article may give better insight in the mechanisms involved and the intrinsic protein molecular structural changes occurring upon processing.

  2. Molecular dynamics simulation of the formation of sp3 hybridized bonds in hydrogenated diamondlike carbon deposition processes.

    Science.gov (United States)

    Murakami, Yasuo; Horiguchi, Seishi; Hamaguchi, Satoshi

    2010-04-01

    The formation process of sp3 hybridized carbon networks (i.e., diamondlike structures) in hydrogenated diamondlike carbon (DLC) films has been studied with the use of molecular-dynamics simulations. The processes simulated in this study are injections of hydrocarbon (CH3 and CH) beams into amorphous carbon (a-C) substrates. It has been shown that diamondlike sp3 structures are formed predominantly at a subsurface level when the beam energy is relatively high, as in the "subplantation" process for hydrogen-free DLC deposition. However, for hydrogenated DLC deposition, the presence of abundant hydrogen at subsurface levels, together with thermal spikes caused by energetic ion injections, substantially enhances the formation of carbon-to-carbon sp3 bonds. Therefore, the sp3 bond formation process for hydrogenated DLC films essentially differs from that for hydrogen-free DLC films.

  3. Effect of heparin and low-molecular weight heparin on serum potassium and sodium levels

    Directory of Open Access Journals (Sweden)

    Girish M Bengalorkar

    2011-01-01

    Full Text Available Introduction: To study the effects of heparin and low-molecular weight heparin (LMWH on potassium and sodium levels in patients with cardiovascular diseases (CVDs and stroke. Materials and Methods : Sixty patients were recruited with 30 patients each receiving heparin and enoxaparin. Patients with CVD and stroke receiving heparin and LMWH were compared for their demographic profile and laboratory data, and this was analyzed by descriptive statistics. Risk factors associated with the development of hyperkalemia were analyzed using multiple logistic regression model. Results : There was an increase in potassium levels and decrease in sodium levels compared with baseline in both the groups. The difference between the groups with respect to sodium and potassium levels was not statistically significant. On analysis, the risk factors for development of hyperkalemia were baseline potassium levels, serum creatinine, and creatinine clearance. The change in sodium and potassium levels on the fifth day of therapy was increased with LMWH compared with heparin, although not statistically significant. Conclusions : The clinician should anticipate hyperkalemia especially in patients with renal impairment receiving these drugs.

  4. Short-term dynamics of North Sea bacterioplankton-dissolved organic matter coherence on molecular level

    Directory of Open Access Journals (Sweden)

    Judith eLucas

    2016-03-01

    Full Text Available Remineralisation and transformation of dissolved organic matter (DOM by marine microbes shape the DOM composition and thus, have large impact on global carbon and nutrient cycling. However, information on bacterioplankton-DOM interactions on a molecular level is limited. We examined the variation of bacterial community composition at Helgoland Roads (North Sea in relation to variation of molecular DOM composition and various environmental parameters on short-time scales. Surface water samples were taken daily over a period of twenty days. Bacterial community and molecular DOM composition were assessed via 16S rRNA gene tag sequencing and ultrahigh resolution Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS, respectively. Environmental conditions were driven by a coastal water influx during the first half of the sampling period and the onset of a summer phytoplankton bloom towards the end of the sampling period. These phenomena led to a distinct grouping of bacterial communities and DOM composition which was particularly influenced by total dissolved nitrogen concentration, temperature and salinity, as revealed by distance-based linear regression analyses. Bacterioplankton-DOM interaction was demonstrated in strong correlations between specific bacterial taxa and particular DOM molecules, thus, suggesting potential specialization on particular substrates. We propose that a combination of high resolution techniques, as used in this study, may provide substantial information on substrate generalists and specialists and thus, contribute to prediction of bacterial community composition variation.

  5. Understanding the role of London dispersion forces in molecular surface processes

    Science.gov (United States)

    Cooper, Valentino R.

    2012-02-01

    The interactions and dynamics of molecules at surfaces and within pores are essential to many chemical processes, ranging from molecular storage to catalysis and self-assembly. A molecular level understanding of molecule-surface interactions is crucial for tuning surface/pore selectivity and reactivity. While it is clear that strong chemisorption bonds facilitate these interactions, the role of weaker van der Waals (vdW) forces, which include London dispersion and π-π stacking interactions, are often unknown or overlooked. Recent advances in density functional theory (DFT) have now made it possible to reliably account for London dispersion interactions. In this paper, I will discuss the use of one such technique, the Rutgers-Chalmers vdW non-local correlation functional,ootnotetextM. Dion, H. Rydberg, E. Schr"oder, B. I. Lundqvist and D. C. Langreth, Phys. Rev. Lett., 92, 246401 (2004)^,ootnotetextT. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and David C. Langreth, Phys. Rev. B, 76, 125112 (2007) to demonstrate how the inclusion of London dispersion forces is critical for a truly first principles understanding of processes sensitive to molecule-surface interactions, such as the loading of H2 within porous materials and the chemisorption of organic molecules at surfaces. These works highlight the fundamental importance of London dispersion interactions in the broader context of chemical physics. This work was supported by the Department of Energy, BES, Materials Sciences and Engineering Division.ootnotetextCollaborators: Guo Li, Isaac Tamblyn, Yungok Ihm, Jun-Hyung Cho, Shixuan Du, Jeffrey B. Neaton, Hong-Jun Gao, Zhenyu Zhang, James R. Morris

  6. The hows and whys of face processing: Level of construal influences the holistic processing of human faces.

    Science.gov (United States)

    Wyer, Natalie A; Hollins, Timothy J; Pahl, Sabine

    2015-12-01

    Face recognition and identification are optimized by holistic processing. Various visual-spatial manipulations appear to have transfer effects on holistic face processing. The present experiment tests the effects of a semantic manipulation--of construal level--on holistic processing as measured by composite congruency effects. Participants completed two blocks of trials. The first served as a baseline, whereas the second included a manipulation of construal level. High-level construal resulted in stronger congruency effects, indicative of greater holistic processing (relative to baseline and to low-level construal). These results have implications for conceptualizations of both construal level and holistic processing. PMID:26436426

  7. Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Rubio, Angel

    2009-01-01

    When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This polarization effect reduces the electron addition and removal energies of the adsorbed molecule relative to those of the free molecule. Using...... a microscopic model of the metal-molecule interface, we illustrate the basic features of this renormalization mechanism through systematic GW, Hartree-Fock, and Kohn-Sham calculations for the molecular energy levels as function of the model parameters. We identify two different polarization mechanisms: (i......) polarization of the metal (image charge formation) and (ii) polarization of the molecule via charge transfer across the interface. The importance of (i) and (ii) is found to increase with the metal density of states at the Fermi level and metal-molecule coupling strength, respectively....

  8. The McClelland approximation and the distribution of π-electron molecular orbital energy levels

    Directory of Open Access Journals (Sweden)

    IVAN GUTMAN

    2007-10-01

    Full Text Available The total π-electron energy E of a conjugated hydrocarbon with n carbon atoms and m carbon–carbon bonds can be approximately calculated by means of the McClelland formula E = g SQRT(2mr, where g is an empirical fitting constant, g ≈ 0.9. It was claimed that the good quality of the McClelland approximation is a consequence of the fact that the π-electron molecular orbital energy levels are distributed in a nearly uniform manner. It will now be shown that the McClelland approximation does not depend on the nature of the distribution of energy levels, i.e., that it is compatible with a large variety of such distributions.

  9. Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.

    Science.gov (United States)

    Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen

    2016-08-01

    The proton transfer process in carefully designed molecular complexes has been investigated directly in the solid and solution phase. SCXRD studies have been employed to investigate the N-H-O bonding interaction sites of the molecular complexes, with additional experimental support from FTIR and Raman spectroscopic studies, to gain information on the relative position of hydrogen in between the N and O centers. Further, the proton transfer process in solution is studied using UV-Visible spectroscopy through monitoring the intramolecular charge transfer (ICT) process in these molecular complexes, which is primarily governed by the number of electron withdrawing groups (nitro groups) on proton donor moieties (NP, DNP and TNP). It is found that the magnitude of the ICT process depends on the extent of proton transfer, which on the other hand depends on the relative stabilities of the constituent species (phenolate species). A correlation is observed between an increase in the number of nitro groups and an increase in the melting point of the molecular complexes, indicating the enhancement of ionic character due to the proton transfer process. The aliphatic H-bonding is identified and monitored using (1)H-NMR spectroscopy, which reveals that the identity of molecular complexes in solution interestingly depends on the extent of proton transfer, in addition to the nature of the solvents. The aliphatic C-H-O H-bonding interaction between the oxygen atom of the nitro group and the alkyl hydrogen in piperidinium was also found to play a significant role in strengthening the primary interaction involving a hydrogen transfer process. The conductivity of the molecular complexes increases with an increase in the number of nitro groups, indicating the enhancement in ionic character of the molecular complexes. PMID:27424765

  10. Process for solidifying high-level nuclear waste

    Science.gov (United States)

    Ross, Wayne A.

    1978-01-01

    The addition of a small amount of reducing agent to a mixture of a high-level radioactive waste calcine and glass frit before the mixture is melted will produce a more homogeneous glass which is leach-resistant and suitable for long-term storage of high-level radioactive waste products.

  11. Computational methods to study the structure and dynamics of biomolecules and biomolecular processes from bioinformatics to molecular quantum mechanics

    CERN Document Server

    2014-01-01

    Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over t...

  12. Proposed methods for treating high-level pyrochemical process wastes

    International Nuclear Information System (INIS)

    This survey illustrates the large variety and number of possible techniques available for treating pyrochemical wastes; there are undoubtedly other process types and many variations. The choice of a suitable process is complicated by the uncertainty as to what will be an acceptable waste form in the future for both TRU and non-TRU wastes

  13. Stochastic dynamics of small ensembles of non-processive molecular motors: the parallel cluster model

    CERN Document Server

    Erdmann, Thorsten; Schwarz, Ulrich S

    2013-01-01

    Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of th...

  14. Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

    Science.gov (United States)

    Jin, Chengjun; Thygesen, Kristian S.

    2014-01-01

    When an electron tunnels between two metal contacts it temporarily induces an image charge (IC) in the electrodes which acts back on the tunneling electron. It is usually assumed that the IC forms instantaneously such that a static model for the image potential applies. Here we investigate how the finite IC formation time affects charge transport through a molecule suspended between two electrodes. For a single-level model, an analytical treatment shows that the conductance is suppressed by a factor Z2, where Z is the quasiparticle renormalization factor, compared to the static IC approximation. We show that Z can be expressed either in terms of the plasma frequency of the electrode or as the overlap between electrode wave functions corresponding to an empty and filled level, respectively. First-principles GW calculations for benzene-diamine connected to gold electrodes show that the dynamical corrections can reduce the conductance by more than a factor of two when compared to static GW or density functional theory where the molecular energy levels have been shifted to match the exact quasiparticle levels.

  15. Macro Level Simulation Model Of Space Shuttle Processing

    Science.gov (United States)

    2000-01-01

    The contents include: 1) Space Shuttle Processing Simulation Model; 2) Knowledge Acquisition; 3) Simulation Input Analysis; 4) Model Applications in Current Shuttle Environment; and 5) Model Applications for Future Reusable Launch Vehicles (RLV's). This paper is presented in viewgraph form.

  16. Fast analysis of molecular dynamics trajectories with graphics processing units—Radial distribution function histogramming

    Science.gov (United States)

    Levine, Benjamin G.; Stone, John E.; Kohlmeyer, Axel

    2011-05-01

    The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in the calculation of the RDF is building a histogram of the distance between atom pairs in each trajectory frame. Here we present an implementation of this histogramming scheme for multiple graphics processing units (GPUs). The algorithm features a tiling scheme to maximize the reuse of data at the fastest levels of the GPU's memory hierarchy and dynamic load balancing to allow high performance on heterogeneous configurations of GPUs. Several versions of the RDF algorithm are presented, utilizing the specific hardware features found on different generations of GPUs. We take advantage of larger shared memory and atomic memory operations available on state-of-the-art GPUs to accelerate the code significantly. The use of atomic memory operations allows the fast, limited-capacity on-chip memory to be used much more efficiently, resulting in a fivefold increase in performance compared to the version of the algorithm without atomic operations. The ultimate version of the algorithm running in parallel on four NVIDIA GeForce GTX 480 (Fermi) GPUs was found to be 92 times faster than a multithreaded implementation running on an Intel Xeon 5550 CPU. On this multi-GPU hardware, the RDF between two selections of 1,000,000 atoms each can be calculated in 26.9 s per frame. The multi-GPU RDF algorithms described here are implemented in VMD, a widely used and freely available software package for molecular dynamics visualization and analysis.

  17. Bibliography of atomic and molecular processes. Volume 1, 1978-1981

    International Nuclear Information System (INIS)

    This annotated bibliography lists 10,676 works on atomic and molecular processes reported in publications dated 1978-1981. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the county of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory

  18. Bibliography of atomic and molecular processes. Volume 1, 1978-1981

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, C.F.; Crandall, D.H.; Farmer, B.J. (comps.)

    1982-10-01

    This annotated bibliography lists 10,676 works on atomic and molecular processes reported in publications dated 1978-1981. Sources include scientific journals, conference proceedings, and books. Each entry is designated by one or more of the 114 categories of atomic and molecular processes used by the Controlled Fusion Atomic Data Center, Oak Ridge National Laboratory to classify data. Also indicated is whether the work was experimental or theoretical, what energy range was covered, what reactants were investigated, and the county of origin of the first author. Following the bibliographical listing, the entries are indexed according to the categories and according to reactants within each subcategory.

  19. Mean level signal crossing rate for an arbitrary stochastic process

    DEFF Research Database (Denmark)

    Yura, Harold T.; Hanson, Steen Grüner

    2010-01-01

    The issue of the mean signal level crossing rate for various probability density functions with primary relevance for optics is discussed based on a new analytical method. This method relies on a unique transformation that transforms the probability distribution under investigation into a normal ...

  20. Understanding the Relative Contributions of Lower-Level Word Processes, Higher-Level Processes, and Working Memory to Reading Comprehension Performance in Proficient Adult Readers

    Science.gov (United States)

    Hannon, Brenda

    2012-01-01

    Although a considerable amount of evidence has been amassed regarding the contributions of lower-level word processes, higher-level processes, and working memory to reading comprehension, little is known about the relationships among these sources of individual differences or their relative contributions to reading comprehension performance. This…

  1. Multi-study integration of brain cancer transcriptomes reveals organ-level molecular signatures.

    Directory of Open Access Journals (Sweden)

    Jaeyun Sung

    Full Text Available We utilized abundant transcriptomic data for the primary classes of brain cancers to study the feasibility of separating all of these diseases simultaneously based on molecular data alone. These signatures were based on a new method reported herein--Identification of Structured Signatures and Classifiers (ISSAC--that resulted in a brain cancer marker panel of 44 unique genes. Many of these genes have established relevance to the brain cancers examined herein, with others having known roles in cancer biology. Analyses on large-scale data from multiple sources must deal with significant challenges associated with heterogeneity between different published studies, for it was observed that the variation among individual studies often had a larger effect on the transcriptome than did phenotype differences, as is typical. For this reason, we restricted ourselves to studying only cases where we had at least two independent studies performed for each phenotype, and also reprocessed all the raw data from the studies using a unified pre-processing pipeline. We found that learning signatures across multiple datasets greatly enhanced reproducibility and accuracy in predictive performance on truly independent validation sets, even when keeping the size of the training set the same. This was most likely due to the meta-signature encompassing more of the heterogeneity across different sources and conditions, while amplifying signal from the repeated global characteristics of the phenotype. When molecular signatures of brain cancers were constructed from all currently available microarray data, 90% phenotype prediction accuracy, or the accuracy of identifying a particular brain cancer from the background of all phenotypes, was found. Looking forward, we discuss our approach in the context of the eventual development of organ-specific molecular signatures from peripheral fluids such as the blood.

  2. Organization of lipids in the tear film: a molecular-level view.

    Directory of Open Access Journals (Sweden)

    Alicja Wizert

    Full Text Available Biophysical properties of the tear film lipid layer are studied at the molecular level employing coarse grain molecular dynamics (MD simulations with a realistic model of the human tear film. In this model, polar lipids are chosen to reflect the current knowledge on the lipidome of the tear film whereas typical Meibomian-origin lipids are included in the thick non-polar lipids subphase. Simulation conditions mimic those experienced by the real human tear film during blinks. Namely, thermodynamic equilibrium simulations at different lateral compressions are performed to model varying surface pressure, and the dynamics of the system during a blink is studied by non-equilibrium MD simulations. Polar lipids separate their non-polar counterparts from water by forming a monomolecular layer whereas the non-polar molecules establish a thick outermost lipid layer. Under lateral compression, the polar layer undulates and a sorting of polar lipids occurs. Moreover, formation of three-dimensional aggregates of polar lipids in both non-polar and water subphases is observed. We suggest that these three-dimensional structures are abundant under dynamic conditions caused by the action of eye lids and that they act as reservoirs of polar lipids, thus increasing stability of the tear film.

  3. Deriving business processes with service level agreements from early requirements

    NARCIS (Netherlands)

    Frankova, Ganna; Seguran, Magali; Gilcher, Florian; Trabelsi, Slim; Doerflinger, Joerg; Aiello, Marco

    2011-01-01

    When designing a service-based business process employing loosely coupled services, one is not only interested in guaranteeing a certain flow of work, but also in how the work will be performed. This involves the consideration of non-functional properties which go from execution time and costs, to t

  4. Direct monitoring of molecular recognition processes using fluorescence enhancement at colloid-coated microplates.

    Science.gov (United States)

    Lobmaier, C; Hawa, G; Götzinger, M; Wirth, M; Pittner, F; Gabor, F

    2001-01-01

    Direct monitoring of recognition processes at the molecular level is a valuable tool for studying reaction kinetics to assess affinity constants (e.g. drugs to receptors) and for designing rapid single step immunoassays. Methods currently used to gain information about binding processes predominantly depend on surface plasmon resonance. These systems use excitation with coherent light in attenuated total reflection geometry to obtain discrimination between surface-bound and free molecules in solution. Therefore labeling of the compounds is not necessary, but due to the complexity of the measuring setup the method is rather costly. In this contribution we present a simple method for performing kinetic single step biorecognition assays with fluorophore labeled compounds using the fluorescence enhancement properties of surface bound silver colloids. Silver colloids are bound to standard microplates via silanization of the plastic surface. Fluorophores close to this colloid coated surface show a significant gain in fluorescence compared to fluorophores farther away in the bulk solution. Therefore discrimination between surface bound and free fluorophores is possible and the binding of, for example, fluorophore labeled antibodies to antigens immobilized on the colloid surface results in increasing fluorescence intensity. Utilization of standard microplates makes this method fully compatible with conventional microplate processing and reading devices. Neither excitation with coherent laser light nor ATR geometry is required, the measurement is performed in a standard fluorescence microplate reader in front face geometry with a xenon flash lamp as excitation source. Methods for the preparation of colloid-coated microplates and fluorescence-enhanced biorecognition assays are presented. Additionally the dependence of the system performance on the structure and properties of the metal colloid coated surface is described. A two-component biorecognition model system shows a

  5. Molecular design and downstream processing of turoctocog alfa (NovoEight), a B-domain truncated factor VIII molecule.

    Science.gov (United States)

    Ahmadian, Haleh; Hansen, Ernst B; Faber, Johan H; Sejergaard, Lars; Karlsson, Johan; Bolt, Gert; Hansen, Jens J; Thim, Lars

    2016-07-01

    Turoctocog alfa (NovoEight) is a third-generation recombinant factor VIII (rFVIII) with a truncated B-domain that is manufactured in Chinese hamster ovary cells. No human or animal-derived materials are used in the process. The aim of this study is to describe the molecular design and purification process for turoctocog alfa. A five-step purification process is applied to turoctocog alfa: protein capture on mixed-mode resin; immunoaffinity chromatography using a unique, recombinantly produced anti-FVIII mAb; anion exchange chromatography; nanofiltration and size exclusion chromatography. This process enabled reduction of impurities such as host cell proteins (HCPs) and high molecular weight proteins (HMWPs) to a very low level. The immunoaffinity step is very important for the removal of FVIII-related degradation products. Manufacturing scale data shown in this article confirmed the robustness of the purification process and a reliable and consistent reduction of the impurities. The contribution of each step to the final product purity is described and shown for three manufacturing batches. Turoctocog alfa, a third-generation B-domain truncated rFVIII product is manufactured in Chinese hamster ovary cells without the use of animal or human-derived proteins. The five-step purification process results in a homogenous, highly purified rFVIII product.

  6. Molecular design and downstream processing of turoctocog alfa (NovoEight), a B-domain truncated factor VIII molecule

    Science.gov (United States)

    Ahmadian, Haleh; Hansen, Ernst B.; Faber, Johan H.; Sejergaard, Lars; Karlsson, Johan; Bolt, Gert; Hansen, Jens J.; Thim, Lars

    2016-01-01

    Turoctocog alfa (NovoEight) is a third-generation recombinant factor VIII (rFVIII) with a truncated B-domain that is manufactured in Chinese hamster ovary cells. No human or animal-derived materials are used in the process. The aim of this study is to describe the molecular design and purification process for turoctocog alfa. A five-step purification process is applied to turoctocog alfa: protein capture on mixed-mode resin; immunoaffinity chromatography using a unique, recombinantly produced anti-FVIII mAb; anion exchange chromatography; nanofiltration and size exclusion chromatography. This process enabled reduction of impurities such as host cell proteins (HCPs) and high molecular weight proteins (HMWPs) to a very low level. The immunoaffinity step is very important for the removal of FVIII-related degradation products. Manufacturing scale data shown in this article confirmed the robustness of the purification process and a reliable and consistent reduction of the impurities. The contribution of each step to the final product purity is described and shown for three manufacturing batches. Turoctocog alfa, a third-generation B-domain truncated rFVIII product is manufactured in Chinese hamster ovary cells without the use of animal or human-derived proteins. The five-step purification process results in a homogenous, highly purified rFVIII product. PMID:26761578

  7. Fabrication of a molecular-level multilayer film on organic polymer surfaces via chemical bonding assembly.

    Science.gov (United States)

    Zhao, Hongchi; Yang, Peng; Deng, Jianping; Liu, Lianying; Zhu, Jianwu; Sui, Yuan; Lu, Jiaoming; Yang, Wantai

    2007-02-13

    A fresh multilayer film was fabricated on a molecular level and successfully tethered to the surface of a hydroxylated organic substrate via chemical bonding assembly (CBA). Sulfate anion groups (SO4-) were preintroduced onto the surface of biaxially oriented polypropylene (BOPP) films via a reference method. Upon hydrolysis of the SO4- groups, hydroxyl groups (--OH) were formed that subsequently acted as initial reagents for a series of alternate reactions with terephthalyl chloride (TPC) and bisphenol A (BPA). A stable and well-defined multilayer film was thus fabricated via the CBA method. As a result of the nanoscale multilayer fresh film being abundant with reactive groups, it is believed that the film and its fabrication method should provide a fundamental platform for further surface functionalization and direct the design of advanced materials with desired properties.

  8. Axial level-dependent molecular and cellular mechanisms underlying the genesis of the embryonic neural plate.

    Science.gov (United States)

    Kondoh, Hisato; Takada, Shinji; Takemoto, Tatsuya

    2016-06-01

    The transcription factor gene Sox2, centrally involved in neural primordial regulation, is activated by many enhancers. During the early stages of embryonic development, Sox2 is regulated by the enhancers N2 and N1 in the anterior neural plate (ANP) and posterior neural plate (PNP), respectively. This differential use of the enhancers reflects distinct regulatory mechanisms underlying the genesis of ANP and PNP. The ANP develops directly from the epiblast, triggered by nodal signal inhibition, and via the combined action of TFs SOX2, OTX2, POU3F1, and ZIC2, which promotes the the ANP development and inhibits other cell lineages. In contrast, the PNP is derived from neuromesodermal bipotential axial stem cells that develop into the neural plate when Sox2 is activated by the N1 enhancer, whereas they develop into the paraxial mesoderm when the N1 enhancer is repressed by the action of TBX6. The axial stem cells are maintained by the activity of WNT3a and T (Brachyury). However, at axial levels more anterior to the 8th somites (cervical levels), the development of both the neural plate and somite proceeds in the absence of WNT3a, T, or TBX6. These observations indicate that distinct molecular and cellular mechanisms determine neural plate genesis based on the axial level, and contradict the classical concept of the term "neural induction," which assumes a pan-neural plate mechanism. PMID:27279156

  9. Axial level-dependent molecular and cellular mechanisms underlying the genesis of the embryonic neural plate.

    Science.gov (United States)

    Kondoh, Hisato; Takada, Shinji; Takemoto, Tatsuya

    2016-06-01

    The transcription factor gene Sox2, centrally involved in neural primordial regulation, is activated by many enhancers. During the early stages of embryonic development, Sox2 is regulated by the enhancers N2 and N1 in the anterior neural plate (ANP) and posterior neural plate (PNP), respectively. This differential use of the enhancers reflects distinct regulatory mechanisms underlying the genesis of ANP and PNP. The ANP develops directly from the epiblast, triggered by nodal signal inhibition, and via the combined action of TFs SOX2, OTX2, POU3F1, and ZIC2, which promotes the the ANP development and inhibits other cell lineages. In contrast, the PNP is derived from neuromesodermal bipotential axial stem cells that develop into the neural plate when Sox2 is activated by the N1 enhancer, whereas they develop into the paraxial mesoderm when the N1 enhancer is repressed by the action of TBX6. The axial stem cells are maintained by the activity of WNT3a and T (Brachyury). However, at axial levels more anterior to the 8th somites (cervical levels), the development of both the neural plate and somite proceeds in the absence of WNT3a, T, or TBX6. These observations indicate that distinct molecular and cellular mechanisms determine neural plate genesis based on the axial level, and contradict the classical concept of the term "neural induction," which assumes a pan-neural plate mechanism.

  10. Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations

    Science.gov (United States)

    Jain, Vaibhav; Maiti, Prabal K.; Bharatam, Prasad V.

    2016-09-01

    Computational studies performed on dendrimer-drug complexes usually consider 1:1 stoichiometry, which is far from reality, since in experiments more number of drug molecules get encapsulated inside a dendrimer. In the present study, molecular dynamic (MD) simulations were implemented to characterize the more realistic molecular models of dendrimer-drug complexes (1:n stoichiometry) in order to understand the effect of high drug loading on the structural properties and also to unveil the atomistic level details. For this purpose, possible inclusion complexes of model drug Nateglinide (Ntg) (antidiabetic, belongs to Biopharmaceutics Classification System class II) with amine- and acetyl-terminated G4 poly(amidoamine) (G4 PAMAM(NH2) and G4 PAMAM(Ac)) dendrimers at neutral and low pH conditions are explored in this work. MD simulation analysis on dendrimer-drug complexes revealed that the drug encapsulation efficiency of G4 PAMAM(NH2) and G4 PAMAM(Ac) dendrimers at neutral pH was 6 and 5, respectively, while at low pH it was 12 and 13, respectively. Center-of-mass distance analysis showed that most of the drug molecules are located in the interior hydrophobic pockets of G4 PAMAM(NH2) at both the pH; while in the case of G4 PAMAM(Ac), most of them are distributed near to the surface at neutral pH and in the interior hydrophobic pockets at low pH. Structural properties such as radius of gyration, shape, radial density distribution, and solvent accessible surface area of dendrimer-drug complexes were also assessed and compared with that of the drug unloaded dendrimers. Further, binding energy calculations using molecular mechanics Poisson-Boltzmann surface area approach revealed that the location of drug molecules in the dendrimer is not the decisive factor for the higher and lower binding affinity of the complex, but the charged state of dendrimer and drug, intermolecular interactions, pH-induced conformational changes, and surface groups of dendrimer do play an

  11. Pharyngeal pumping inhibition and avoidance by acute exposure to high CO2 levels are both regulated by the BAG neurons via different molecular pathways

    OpenAIRE

    Sharabi, Kfir; Charar, Chayki; Gruenbaum, Yosef

    2015-01-01

    Carbon dioxide (CO2) is a key molecule in many biological processes. Studies in humans, mice, D. melanogaster, C. elegans, unicellular organisms and plants have shed light on the molecular pathways activated by elevated levels of CO2. However, the mechanisms that organisms use to sense and respond to high CO2 levels remain largely unknown. Previous work has shown that C. elegans quickly avoid elevated CO2 levels using mechanisms that involve the BAG, ASE and AFD neurons via cGMP- and calcium-...

  12. Molecular-Scale Structural Controls on Nanoscale Growth Processes: Step-Specific Regulation of Biomineral Morphology

    Science.gov (United States)

    Dove, P. M.; Davis, K. J.; De Yoreo, J. J.; Orme, C. A.

    2001-12-01

    Deciphering the complex strategies by which organisms produce nanocrystalline materials with exquisite morphologies is central to understanding biomineralizing systems. One control on the morphology of biogenic nanoparticles is the specific interactions of their surfaces with the organic functional groups provided by the organism and the various inorganic species present in the ambient environment. It is now possible to directly probe the microscopic structural controls on crystal morphology by making quantitative measurements of the dynamic processes occurring at the mineral-water interface. These observations can provide crucial information concerning the actual mechanisms of growth that is otherwise unobtainable through macroscopic techniques. Here we use in situ molecular-scale observations of step dynamics and growth hillock morphology to directly resolve roles of principal impurities in regulating calcite surface morphologies. We show that the interactions of certain inorganic as well as organic impurities with the calcite surface are dependent upon the molecular-scale structures of step-edges. These interactions can assume a primary role in directing crystal morphology. In calcite growth experiments containing magnesium, we show that growth hillock structures become modified owing to the preferential inhibition of step motion along directions approximately parallel to the [010]. Compositional analyses have shown that Mg incorporates at different levels into the two types of nonequivalent steps, which meet at the hillock corner parallel to [010]. A simple calculation of the strain caused by this difference indicates that we should expect a significant retardation at this corner, in agreement with the observed development of [010] steps. If the low-energy step-risers produced by these [010] steps is perpendicular to the c-axis as seems likely from crystallographic considerations, this effect provides a plausible mechanism for the elongated calcite crystal

  13. Advances in low-level color image processing

    CERN Document Server

    Smolka, Bogdan

    2014-01-01

    Color perception plays an important role in object recognition and scene understanding both for humans and intelligent vision systems. Recent advances in digital color imaging and computer hardware technology have led to an explosion in the use of color images in a variety of applications including medical imaging, content-based image retrieval, biometrics, watermarking, digital inpainting, remote sensing, visual quality inspection, among many others. As a result, automated processing and analysis of color images has become an active area of research, to which the large number of publications of the past two decades bears witness. The multivariate nature of color image data presents new challenges for researchers and practitioners as the numerous methods developed for single channel images are often not directly applicable to multichannel  ones. The goal of this volume is to summarize the state-of-the-art in the early stages of the color image processing pipeline.

  14. Level 1 remedial investigation work plan, 300 Area Process Ponds

    Energy Technology Data Exchange (ETDEWEB)

    1987-06-01

    This report discusses the objectives of the site characterization for the 300 Area Process Ponds which are to identify and quantify contamination at the ponds and to estimate their potential impact on human health and the environment. The results of the site characterization will be used to identify any future actions related to contamination at the site and to identify any additional data requirements needed to support selection of a remedial action. 9 refs., 12 figs., 8 tabs.

  15. RNA-Seq and molecular docking reveal multi-level pesticide resistance in the bed bug

    Directory of Open Access Journals (Sweden)

    Mamidala Praveen

    2012-01-01

    Full Text Available Abstract Background Bed bugs (Cimex lectularius are hematophagous nocturnal parasites of humans that have attained high impact status due to their worldwide resurgence. The sudden and rampant resurgence of C. lectularius has been attributed to numerous factors including frequent international travel, narrower pest management practices, and insecticide resistance. Results We performed a next-generation RNA sequencing (RNA-Seq experiment to find differentially expressed genes between pesticide-resistant (PR and pesticide-susceptible (PS strains of C. lectularius. A reference transcriptome database of 51,492 expressed sequence tags (ESTs was created by combining the databases derived from de novo assembled mRNA-Seq tags (30,404 ESTs and our previous 454 pyrosequenced database (21,088 ESTs. The two-way GLMseq analysis revealed ~15,000 highly significant differentially expressed ESTs between the PR and PS strains. Among the top 5,000 differentially expressed ESTs, 109 putative defense genes (cuticular proteins, cytochrome P450s, antioxidant genes, ABC transporters, glutathione S-transferases, carboxylesterases and acetyl cholinesterase involved in penetration resistance and metabolic resistance were identified. Tissue and development-specific expression of P450 CYP3 clan members showed high mRNA levels in the cuticle, Malpighian tubules, and midgut; and in early instar nymphs, respectively. Lastly, molecular modeling and docking of a candidate cytochrome P450 (CYP397A1V2 revealed the flexibility of the deduced protein to metabolize a broad range of insecticide substrates including DDT, deltamethrin, permethrin, and imidacloprid. Conclusions We developed significant molecular resources for C. lectularius putatively involved in metabolic resistance as well as those participating in other modes of insecticide resistance. RNA-Seq profiles of PR strains combined with tissue-specific profiles and molecular docking revealed multi-level insecticide

  16. Making Sense of Taste : Psychophysical, molecular biological and neurophysiological studies of umami taste processing in humans

    OpenAIRE

    2011-01-01

    Monosodium glutamate elicits a specific umami taste and increases palatability of food. In order to comprehensively study the mechanisms of the taste perception of glutamate, this work compiles results from several research fields namely, psychophysics, molecular biology and neurophysiology. At the perception level, the aim of the study was to explore individual variation in the perception of glutamate in the healthy population. At the cellular level, the question referred to the role of s...

  17. Corrosion and failure processes in high-level waste tanks

    International Nuclear Information System (INIS)

    A large amount of radioactive waste has been stored safely at the Savannah River and Hanford sites over the past 46 years. The aim of this report is to review the experimental corrosion studies at Savannah River and Hanford with the intention of identifying the types and rates of corrosion encountered and indicate how these data contribute to tank failure predictions. The compositions of the High-Level Wastes, mild steels used in the construction of the waste tanks and degradation-modes particularly stress corrosion cracking and pitting are discussed. Current concerns at the Hanford Site are highlighted

  18. Mechanisms of molecular electronic rectification through electronic levels with strong vibrational coupling

    DEFF Research Database (Denmark)

    Kuznetsov, A.M.; Ulstrup, Jens

    2002-01-01

    , corresponding to the fully diabatic limit. The rectification process then reduces to a sequence of vibrationally relaxed single-electron transfer steps. In the limits where the interactions are strong, denoted as the partially and fully adiabatic limits, the character of the rectification process is different......-level transition similar to STM of large redox molecules. Recent data for rectification in hexadecyl-quinolinium tricyanodimethanide monolayers by Metzger and co-workers [J. Am. Chem. Soc. 119, 10455 (1997); Acc. Chem. Res. 32, 950 (1999)], are discussed in terms of the reported views and formalism....

  19. The LHCb Data Acquisition and High Level Trigger Processing Architecture

    Science.gov (United States)

    Frank, M.; Gaspar, C.; Jost, B.; Neufeld, N.

    2015-12-01

    The LHCb experiment at the LHC accelerator at CERN collects collisions of particle bunches at 40 MHz. After a first level of hardware trigger with an output rate of 1 MHz, the physically interesting collisions are selected by running dedicated trigger algorithms in the High Level Trigger (HLT) computing farm. This farm consists of up to roughly 25000 CPU cores in roughly 1750 physical nodes each equipped with up to 4 TB local storage space. This work describes the LHCb online system with an emphasis on the developments implemented during the current long shutdown (LS1). We will elaborate the architecture to treble the available CPU power of the HLT farm and the technicalities to determine and verify precise calibration and alignment constants which are fed to the HLT event selection procedure. We will describe how the constants are fed into a two stage HLT event selection facility using extensively the local disk buffering capabilities on the worker nodes. With the installed disk buffers, the CPU resources can be used during periods of up to ten days without beams. These periods in the past accounted to more than 70% of the total time.

  20. Reconciling Estimates of Earnings Processes in Growth Rates and Levels

    DEFF Research Database (Denmark)

    Daly, Moira; Hryshko, Dmytro; Manovskii, Iourii

    The stochastic process for earnings is the key element of incomplete markets models in modern quantitative macroeconomics. It determines both the equilibrium distributions of endogenous outcomes and the design of optimal policies. Yet, there is no consensus in the literature on the relative...... of earnings spells quantitatively accounts for the full amount of discrepancy in the estimates. Using data from the Panel Study of Income Dynamics, we show that this property of earnings induces a substantial upward bias in the estimate of consumption insurance against permanent shocks....

  1. Belowground Carbon Cycling Processes at the Molecular Scale: An EMSL Science Theme Advisory Panel Workshop

    Energy Technology Data Exchange (ETDEWEB)

    Hess, Nancy J.; Brown, Gordon E.; Plata, Charity

    2014-02-21

    As part of the Belowground Carbon Cycling Processes at the Molecular Scale workshop, an EMSL Science Theme Advisory Panel meeting held in February 2013, attendees discussed critical biogeochemical processes that regulate carbon cycling in soil. The meeting attendees determined that as a national scientific user facility, EMSL can provide the tools and expertise needed to elucidate the molecular foundation that underlies mechanistic descriptions of biogeochemical processes that control carbon allocation and fluxes at the terrestrial/atmospheric interface in landscape and regional climate models. Consequently, the workshop's goal was to identify the science gaps that hinder either development of mechanistic description of critical processes or their accurate representation in climate models. In part, this report offers recommendations for future EMSL activities in this research area. The workshop was co-chaired by Dr. Nancy Hess (EMSL) and Dr. Gordon Brown (Stanford University).

  2. Theory of molecular rate processes in the presence of intense laser radiation

    Science.gov (United States)

    George, T. F.; Zimmerman, I. H.; Devries, P. L.; Yuan, J.-M.; Lam, K.-S.; Bellum, J. C.; Lee, H.-W.; Slutsky, M. S.; Lin, J.-T.

    1979-01-01

    The present paper deals with the influence of intense laser radiation on gas-phase molecular rate processes. Representations of the radiation field, the particle system, and the interaction involving these two entities are discussed from a general rather than abstract point of view. The theoretical methods applied are outlined, and the formalism employed is illustrated by application to a variety of specific processes. Quantum mechanical and semiclassical treatments of representative atom-atom and atom-diatom collision processes in the presence of a field are examined, and examples of bound-continuum processes and heterogeneous catalysis are discussed within the framework of both quantum-mechanical and semiclassical theories.

  3. High level radioactive waste vitrification process equipment component testing

    Science.gov (United States)

    Siemens, D. H.; Health, W. C.; Larson, D. E.; Craig, S. N.; Berger, D. N.; Goles, R. W.

    1985-04-01

    Remote operability and maintainability of vitrification equipment were assessment under shielded cell conditions. The equipment tested will be applied to immobilize high level and transuranic liquid waste slurries that resulted from plutonium production for defense weapons. Equipment tested included: a turntable for handling waste canisters under the melter; a removable discharge cone in the melter overflow section; a thermocouple jumper that extends into a shielded cell; remote instrument and electrical connectors; remote, mechanical, and heat transfer aspects of the melter glass overflow section; a reamer to clean out plugged nozzles in the melter top; a closed circuit camera to view the melter interior; and a device to retrieve samples of the glass product. A test was also conduucted to evaluate liquid metals for use in a liquid metal sealing system.

  4. High level radioactive waste vitrification process equipment component testing

    International Nuclear Information System (INIS)

    Remote operability and maintainability of vitrification equipment were assessed under shielded-cell conditions. The equipment tested will be applied to immobilize high-level and transuranic liquid waste slurries that resulted from plutonium production for defense weapons. Equipment tested included: a turntable for handling waste canisters under the melter; a removable discharge cone in the melter overflow section; a thermocouple jumper that extends into a shielded cell; remote instrument and electrical connectors; remote, mechanical, and heat transfer aspects of the melter glass overflow section; a reamer to clean out plugged nozzles in the melter top; a closed circuit camera to view the melter interior; and a device to retrieve samples of the glass product. A test was also conducted to evaluate liquid metals for use in a liquid metal sealing system

  5. Determination of cadmium at ultra-trace levels by CPE-molecular fluorescence combined methodology

    International Nuclear Information System (INIS)

    A highly sensitive micelle-mediated extraction methodology for the preconcentration and determination of trace levels of cadmium by molecular fluorescence has been developed. Metal was complexed with o-phenanthroline (o-phen) and eosin (eo) at pH 7.6 in buffer Tris medium and quantitatively extracted into a small volume of surfactant-rich phase of PONPE 7.5 after centrifugating. The chemical variables affecting cloud point extraction (CPE) were evaluated and optimized. The RSD for six replicates of cadmium determinations at 0.84 μg L-1 level was 1.17%. The linearity range using the preconcentration system was between 2.79 x 10-3 μg L-1 and 2.81 μg L-1 with a correlation coefficient of 0.99. Under the optimal conditions, it obtained a LOD of 8.38 x 10-4 μg L-1 and LOQ of 2.79 x 10-3 μg L-1. The method presented good sensitivity and selectivity and was applied to the determination of trace amounts of cadmium in commercially bottled mineral water, tap water and water well samples with satisfactory results. The proposed method is an innovative application of CPE-luminescence to metal analysis comparable in sensitivity and accuracy with atomic spectroscopies.

  6. Determination of cadmium at ultra-trace levels by CPE-molecular fluorescence combined methodology

    Energy Technology Data Exchange (ETDEWEB)

    Talio, Maria Carolina [Instituto de Quimica de San Luis (INQUISAL-CONICET), Chacabuco y Pedernera, 5700 San Luis (Argentina); Luconi, Marta O. [Area de Quimica Analitica, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, San Luis (Argentina); Masi, Adriana N. [Area de Bromatologia- Ensayo y Valoracion de Medicamentos, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, San Luis (Argentina); Instituto de Quimica de San Luis (INQUISAL-CONICET), Chacabuco y Pedernera, 5700 San Luis (Argentina); Fernandez, Liliana P., E-mail: lfernand@unsl.edu.ar [Area de Quimica Analitica, Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, San Luis (Argentina); Instituto de Quimica de San Luis (INQUISAL-CONICET), Chacabuco y Pedernera, 5700 San Luis (Argentina)

    2009-10-15

    A highly sensitive micelle-mediated extraction methodology for the preconcentration and determination of trace levels of cadmium by molecular fluorescence has been developed. Metal was complexed with o-phenanthroline (o-phen) and eosin (eo) at pH 7.6 in buffer Tris medium and quantitatively extracted into a small volume of surfactant-rich phase of PONPE 7.5 after centrifugating. The chemical variables affecting cloud point extraction (CPE) were evaluated and optimized. The RSD for six replicates of cadmium determinations at 0.84 {mu}g L{sup -1} level was 1.17%. The linearity range using the preconcentration system was between 2.79 x 10{sup -3} {mu}g L{sup -1} and 2.81 {mu}g L{sup -1} with a correlation coefficient of 0.99. Under the optimal conditions, it obtained a LOD of 8.38 x 10{sup -4} {mu}g L{sup -1} and LOQ of 2.79 x 10{sup -3} {mu}g L{sup -1}. The method presented good sensitivity and selectivity and was applied to the determination of trace amounts of cadmium in commercially bottled mineral water, tap water and water well samples with satisfactory results. The proposed method is an innovative application of CPE-luminescence to metal analysis comparable in sensitivity and accuracy with atomic spectroscopies.

  7. Wafer level warpage characterization of 3D interconnect processing wafers

    Science.gov (United States)

    Chang, Po-Yi; Ku, Yi-Sha

    2012-03-01

    We present a new metrology system based on a fringe reflection method for warpage characterizations during wafer thinning and temporary bonding processes. A set of periodic fringe patterns is projected onto the measuring wafer and the reflected fringe images are captured by a CCD camera. The fringe patterns are deformed due to the slope variation of the wafer surface. We demonstrate the use of phase-shit algorithms, the wafer surface slope variation and quantitative 3D surface profile even tiny dimples and dents on a wafer can be reconstructed. The experimental results show the warpages of the bonded wafer are below 20 μm after thinning down to the nominal thickness of 75 μm and 50 μm. The measurement precision is better than 2 um.

  8. High levels of melatonin generated during the brewing process.

    Science.gov (United States)

    Garcia-Moreno, H; Calvo, J R; Maldonado, M D

    2013-08-01

    Beer is a beverage consumed worldwide. It is produced from cereals (barley or wheat) and contains a wide array of bioactive phytochemicals and nutraceutical compounds. Specifically, high melatonin concentrations have been found in beer. Beers with high alcohol content are those that present the greatest concentrations of melatonin and vice versa. In this study, gel filtration chromatography and ELISA were combined for melatonin determination. We brewed beer to determine, for the first time, the beer production steps in which melatonin appears. We conclude that the barley, which is malted and ground in the early process, and the yeast, during the second fermentation, are the largest contributors to the enrichment of the beer with melatonin. PMID:23607887

  9. Stochastic dynamics of small ensembles of non-processive molecular motors: The parallel cluster model

    International Nuclear Information System (INIS)

    Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes, or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of the fraction of bound motors under load and thus to firm attachment even for small ensembles. This adaptation to load results in a concave force-velocity relation described by a Hill relation. For external load provided by a linear spring, myosin II ensembles dynamically adjust themselves towards an isometric state with constant average position and load. The dynamics of the ensembles is now determined mainly by the distribution of motors over the different kinds of bound states. For increasing stiffness of the external spring, there is a sharp transition beyond which myosin II can no longer perform the power stroke. Slow unbinding from the pre-power-stroke state protects the ensembles against detachment

  10. Chronobiology at the cellular and molecular levels: models and mechanisms for circadian timekeeping.

    Science.gov (United States)

    Edmunds, L N

    1983-12-01

    This review considers cellular chronobiology and examines, at least in a superficial way, several classes of models and mechanisms that have been proposed for circadian rhythmicity and some of the experimental approaches that have appeared to be most productive. After a brief discussion of temporal organization and the metabolic, epigenetic, and circadian time domains, the general properties of circadian rhythms are enumerated. A survey of independent oscillations in isolated organs, tissues, and cells is followed by a review of selected circadian rhythms in eukaryotic microorganisms, with particular emphasis placed on the rhythm of cell division in the algal flagellate Euglena as a model system illustrating temporal differentiation. In the ensuing section, experimental approaches to circadian clock mechanisms are considered. The dissection of the clock by the use of chemical inhibitors is illustrated for the rhythm of bioluminescence in the marine dinoflagellate Gonyaulax and for the rhythm of photosynthetic capacity in the unicellular green alga Acetabularia. Alternatively, genetic analysis of circadian oscillators is considered in the green alga Chlamydomonas and in the bread mold Neurospora, both of which have yielded clock mutants and mutants having biochemical lesions that exhibit altered clock properties. On the basis of the evidence generated by these experimental approaches, several classes of biochemical and molecular models for circadian clocks have been proposed. These include strictly molecular models, feedback loop (network) models, transcriptional (tape-reading) models, and membrane models; some of their key elements and predictions are discussed. Finally, a number of general unsolved problems at the cellular level are briefly mentioned: cell cycle interfaces, the evolution of circadian rhythmicity, the possibility of multiple cellular oscillators, chronopharmacology and chronotherapy, and cell-cycle clocks in development and aging. PMID:6229999

  11. Probing Solvation Dynamics around Aromatic and Biological Molecules at the Single-Molecular Level.

    Science.gov (United States)

    Dopfer, Otto; Fujii, Masaaki

    2016-05-11

    Solvation processes play a crucial role in chemical reactions and biomolecular recognition phenomena. Although solvation dynamics of interfacial or biological water has been studied extensively in aqueous solution, the results are generally averaged over several solvation layers and the motion of individual solvent molecules is difficult to capture. This review describes the development and application of a new experimental approach, namely, picosecond time-resolved pump-probe infrared spectroscopy of size- and isomer-selected aromatic clusters, in which for the first time the dynamics of a single individual solvent molecule can be followed in real time. The intermolecular isomerization reaction is triggered by resonant photoionization (pump), and infrared photodissociation (probe) at variable delay generates the spectroscopic signature of salient properties of the reaction, including rates, yields, pathways, branching ratios of competing reactions, existence of reaction intermediates, occurrence of back reactions, and time scales of energy relaxation processes. It is shown that this relevant information can reliably be decoded from the experimental spectra by sophisticated molecular dynamics simulations. This review covers a description of the experimental strategies and spectroscopic methods along with all applications to date, which range from aromatic clusters with nonpolar solvent molecules to aromatic monohydrated biomolecules. PMID:27054835

  12. On reproduction in red algae: further research needed at the molecular level

    Directory of Open Access Journals (Sweden)

    Pilar eGarcía-Jiménez

    2015-02-01

    Full Text Available Multicellular red algae (Rhodophyta have some of the most complex life cycles known in living organisms. Economically valuable seaweeds, such as phycocolloid producers, have a triphasic (gametophyte, carposporophyte and tetrasporophyte life cycle, not to mention the intricate alternation of generations in the edible sushi-alga nori. It is a well-known fact that reproductive processes are controlled by one or more abiotic factor(s, including day length, light quality, temperature and nutrients. Likewise, endogenous chemical factors such as plant growth regulators have been reported to affect reproductive events in some red seaweeds. Still, in the genomic era and given the high throughput techniques at our disposal, our knowledge about the endogenous molecular machinery lags far behind that of higher plants. Any potential effective control of the reproductive process will entail revisiting most of these results and facts to answer basic biological questions as yet unresolved. Recent results have shed light on the involvement of several genes in red alga reproductive events. In addition, a working species characterized by a simple filamentous architecture, easy cultivation and accessible genomes may also facilitate our task.

  13. On reproduction in red algae: further research needed at the molecular level.

    Science.gov (United States)

    García-Jiménez, Pilar; Robaina, Rafael R

    2015-01-01

    Multicellular red algae (Rhodophyta) have some of the most complex life cycles known in living organisms. Economically valuable seaweeds, such as phycocolloid producers, have a triphasic (gametophyte, carposporophyte, and tetrasporophyte) life cycle, not to mention the intricate alternation of generations in the edible "sushi-alga" nori. It is a well-known fact that reproductive processes are controlled by one or more abiotic factor(s), including day length, light quality, temperature, and nutrients. Likewise, endogenous chemical factors such as plant growth regulators have been reported to affect reproductive events in some red seaweeds. Still, in the genomic era and given the high throughput techniques at our disposal, our knowledge about the endogenous molecular machinery lags far behind that of higher plants. Any potential effective control of the reproductive process will entail revisiting most of these results and facts to answer basic biological questions as yet unresolved. Recent results have shed light on the involvement of several genes in red alga reproductive events. In addition, a working species characterized by a simple filamentous architecture, easy cultivation, and accessible genomes may also facilitate our task. PMID:25755663

  14. Molecular-level variation affects population growth in a butterfly metapopulation.

    Directory of Open Access Journals (Sweden)

    Ilkka Hanski

    2006-05-01

    Full Text Available The dynamics of natural populations are thought to be dominated by demographic and environmental processes with little influence of intraspecific genetic variation and natural selection, apart from inbreeding depression possibly reducing population growth in small populations. Here we analyse hundreds of well-characterised local populations in a large metapopulation of the Glanville fritillary butterfly (Melitaea cinxia, which persists in a balance between stochastic local extinctions and recolonisations in a network of 4,000 discrete habitat patches. We show that the allelic composition of the glycolytic enzyme phosphoglucose isomerase (Pgi has a significant effect on the growth of local populations, consistent with previously reported effects of allelic variation on flight metabolic performance and fecundity in the Glanville fritillary and Colias butterflies. The strength and the sign of the molecular effect on population growth are sensitive to the ecological context (the area and spatial connectivity of the habitat patches, which affects genotype-specific gene flow and the influence of migration on the dynamics of local populations. The biological significance of the results for Pgi is underscored by lack of any association between population growth and allelic variation at six other loci typed in the same material. In demonstrating, to our knowledge for the first time, that molecular variation in a candidate gene affects population growth, this study challenges the perception that differential performance of individual genotypes, leading to differential fitness, is irrelevant to population dynamics. These results also demonstrate that the spatial configuration of habitat and spatial dynamics of populations contribute to maintenance of Pgi polymorphism in this species.

  15. Supramolecular and heterosupramolecar chemistry in controlled release and molecular recognition processes

    OpenAIRE

    Agostini, Alessandro

    2013-01-01

    La presente tesis doctoral titulada ¿Supramolecular and heterosupramolecular chemistry in controlled release and molecular recognition processes¿ está centrada en los dos aspectos principales de la química supramolecular que han experimentado un gran auge en los últimos años: el reconocimiento molecular y los procesos de liberación controlada. En particular la primera parte de la tesis se focaliza en el diseño y síntesis de moléculas orgánicas que pueden ser empleados cómo...

  16. A Multidimensional Investigation of Deep-Level and Surface-Level Processing

    Science.gov (United States)

    Dinsmore, Daniel L.; Alexander, Patricia A.

    2016-01-01

    This study examines the moderating effects of a situational factor (i.e., text type) and an individual factor (i.e., subject-matter knowledge) on the relation between depth of processing and performance. One-hundred and fifty-one undergraduates completed measures of subject-matter knowledge, read either an expository or persuasive text about the…

  17. Anthropogenic and Climate Influences on Biogeochemical Dynamics and Molecular-Level Speciation of Soil Sulfur

    Energy Technology Data Exchange (ETDEWEB)

    Solomon, D.; Lehmann, J; Kinyangi, J; Pell, A; Theis , J; Riha , S; Ngoze, S; Amelung, W; du Preez, C; et. al.

    2009-01-01

    The soil environment is a primary component of the global biogeochemical sulfur (S) cycle, acting as a source and sink of various S species and mediating oxidation state changes. However, ecological significance of the various S forms and the impacts of human intervention and climate on the amount and structural composition of these compounds are still poorly understood. We investigated the long-term influences of anthropogenically mediated transitions from natural to managed ecosystems on molecular-level speciation, biogeochemical dynamics, and the apparent temperature sensitivity of S moieties in temperate, subtropical, and tropical environments with mean annual temperature (MAT) ranging from 5C to 21C, using elemental analysis and X-ray absorption near-edge structure (XANES) spectroscopy. Land-use and land-cover changes led to the depletion of total soil S in all three ecoregions over a period of up to 103 years. The largest decline occurred from tropical forest agroecosystems (67% Kakamega and 76% Nandi, Kenya), compared to losses from temperate (36% at Lethbridge, Canada, and 40% at Pendleton, USA) and subtropical (48% at South Africa) grassland agroecosystems. The total S losses correlated significantly with MAT. Anthropogenic interventions profoundly altered the molecular-level composition and resulted in an apparent shift in oxidation states of organic S from native ecosystems composed primarily of S moieties in intermediate and highly reduced oxidation states toward managed agroecosystems dominated by organic S rich in strongly oxidized functionalities. The most prominent change occurred in thiols and sulfides, the proportion of which decreased by 46% (Lethbridge) and 57% (Pendleton) in temperate agroecosystems, by 46% in subtropical agroecosystems, and by 79% (Nandi) and 81% (Kakamega) in tropical agroecosystems. The proportion of organic S directly linked to O increased by 81%, 168%, 40%, 92%, and 85%, respectively. Among the various organic S

  18. An investigation of substituted aromatic isocyanide based molecular-level wires on metal surfaces

    Science.gov (United States)

    Habeeb, Zeeshan

    Ever since hemiquinone was presented as the first potential conductor having an electron donor catechol moiety and an electron acceptor quinone component separated by an aliphatic insulator, thus behaving as a rectifier. However, due to experimental limitations, it was not until 1988 that this rectifying behavior could be confirmed by scanning tunneling microscopic measurements, but even then these early experiments were marred by irreproducibility. Since then, with rapidly improving technology, different strategies were developed to probe the conducting properties of different kinds of molecules with much improved reducibility. With these experimental probes the design of a molecular-level conductor essentially consists of selecting a combination of the backbone of the molecule, its functional anchoring groups and the choice of the metal electrode that all complement each other. In this study, the conduction properties of aromatic isocyanide-based molecules were studied on different metal surfaces. 1,4 phenyldiisocyanide (PDI), 2,3,5,6-Tetrachloro 1,4-phenyldiisocyanide (TMPDI) and 2,3,5,6-Tetramethyl 1,4-phenyldiisocyanide (TMPDI) are the simplest molecular-level linker conductors used in this study. Organometallic polymers of varying lengths were also studied; (CNC6H4NC)2W(DPPE) 2 (1W), (CNC6H4NC)3(W(DPPE)2) 2 (2W) and (CNC6H4NC)4(W(DPPE) 2)3 (3W) were probed for their conduction properties. Before the conduction properties can be investigated, the surface manner in which the linker molecules bond to the surface of a metal electrode is investigated. Such a study has been performed on solution self-assembled monolayers (SAMs) of the linker and organometallic polymer molecules on evaporated meal films. In order to perform a more systematic study, the linker molecules were adsorbed onto single crystal Pd(111) surfaces and ultra high vacuum surface science techniques were used to investigate the surface chemistry. Reflection-Absorption Infrared Spectroscopy, (RAIRS

  19. Molecular Characterization of Soybean Mosaic Virus NIa Protein and its Processing Event in Bacterial Expression

    Directory of Open Access Journals (Sweden)

    Bong K. Choi

    2006-01-01

    Full Text Available Soybean mosaic virus (SMV-CN18 is an Rsv resistance-breaking (RB isolate to overcome soybean resistance genes Rsv1, Rsv3 and Rsv4. The aim of this study was to characterize nuclear inclusion protein a (NIa protein of RB isolate at the molecular level and demonstrate its processing into genome-linked protein (VPg and NIa-Pro domains in Esherichia coli containing a bacterial expression pET vector inserted with NIa gene. The full-length of NIa gene was synthesized by reverse transcription-polymerase chain reaction (RT-PCR and its 1298 nucleotides (nt and 432 amino acids (aa were deduced. The nt and aa sequences of NIa gene of SMV-CN18 shared high identities with the corresponding sequences of the NIa gene of the known SMV isolates, suggesting that the NIa is a highly conserved protein. The NIa-Pro domain contains a highly conserved structural motif for proteolysis, while the VPg domain contains a nuclear localization signal (NLS, a putative NTP-binding site and cellular factor-binding sites. The phylogenetic tree revealed that less divergence of NIa protein exists among twelve SMV isolates, which can be supported by a low bootstrap value between clades. In addition, the full-length of NIa gene, amplified by RT-PCR, was ligated into pET-28b E. coli expression vector with an N-terminal His6-tag. Optimal conditions for expression were at 1mM treatment of IPTG at 25°C for 5 hr. The released protein from bacterial lysates remained soluble and proved the processing form of the NIa polyprotein. E. coli expression system shows the processed product of 29 kDa VPg in SDS-PAGE confirmed by western blot analysis in both crude extracts and purified elution products, using Ni2+-NTA resin. The present study indicates that the N-terminal region of NIa which is processed and expressed in bacteria.

  20. Theory for magnetic linear dichroism of electronic transitions between twofold-degenerate molecular spin levels

    Science.gov (United States)

    Bominaar, Emile L.; Achim, Catalina; Peterson, Jim

    1998-07-01

    Magnetic linear dichroism (MLD) spectroscopy is a relatively new technique which previously has been almost exclusively applied to atoms. These investigations have revealed that the study of MLD, in conjunction with electronic absorption and magnetic circular dichroism (MCD) spectroscopies, provides significant additional information concerning the electronic structure of atoms. More recent measurements have indicated that MLD is also observable from transition ions in inorganic compounds and metalloproteins. While the theory for atomic MLD has been worked out in considerable detail during the last two decades, an MLD theory of practical utility for the analysis of the spectra derived from the majority of paramagnetic molecules is not available. In the present contribution, the MLD of an electric-dipole-allowed transition between twofold-degenerate molecular spin levels is analyzed, assuming nonsaturating conditions. As for atomic systems, it is found that the MLD of a single molecule is dominated by the term G0. However, this term vanishes in the powder average evaluated for a randomly oriented ensemble of molecules, leading to a drastic reduction of the MLD differential absorption for systems with spin S=1/2 compared to that observed for systems with higher ground-state spin. It is found that MLD and MCD spectroscopies on solution samples have complementary spin-state specific sensitivities which suggest that the two methods can be used to selectively probe the individual metal sites in multicenter metalloprotein assemblies.

  1. Shark tales: a molecular species-level phylogeny of sharks (Selachimorpha, Chondrichthyes).

    Science.gov (United States)

    Vélez-Zuazo, Ximena; Agnarsson, Ingi

    2011-02-01

    Sharks are a diverse and ecologically important group, including some of the ocean's largest predatory animals. Sharks are also commercially important, with many species suffering overexploitation and facing extinction. However, despite a long evolutionary history, commercial, and conservation importance, phylogenetic relationships within the sharks are poorly understood. To date, most studies have either focused on smaller clades within sharks, or sampled taxa sparsely across the group. A more detailed species-level phylogeny will offer further insights into shark taxonomy, provide a tool for comparative analyses, as well as facilitating phylogenetic estimates of conservation priorities. We used four mitochondrial and one nuclear gene to investigate the phylogenetic relationships of 229 species (all eight Orders and 31 families) of sharks, more than quadrupling the number of taxon sampled in any prior study. The resulting Bayesian phylogenetic hypothesis agrees with prior studies on the major relationships of the sharks phylogeny; however, on those relationships that have proven more controversial, it differs in several aspects from the most recent molecular studies. The phylogeny supports the division of sharks into two major groups, the Galeomorphii and Squalimorphii, rejecting the hypnosqualean hypothesis that places batoids within sharks. Within the squalimorphs the orders Hexanchiformes, Squatiniformes, Squaliformes, and Pristiophoriformes are broadly monophyletic, with minor exceptions apparently due to missing data. Similarly, within Galeomorphs, the orders Heterodontiformes, Lamniformes, Carcharhiniformes, and Orectolobiformes are broadly monophyletic, with a couple of species 'misplaced'. In contrast, many of the currently recognized shark families are not monophyletic according to our results. Our phylogeny offers some of the first clarification of the relationships among families of the order Squaliformes, a group that has thus far received relatively

  2. Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells.

    Science.gov (United States)

    Lee, Cheng-Kuang; Pao, Chun-Wei

    2016-08-17

    Solution-processed small-molecule organic solar cells are a promising renewable energy source because of their low production cost, mechanical flexibility, and light weight relative to their pure inorganic counterparts. In this work, we developed a coarse-grained (CG) Gay-Berne ellipsoid molecular simulation model based on atomistic trajectories from all-atom molecular dynamics simulations of smaller system sizes to systematically study the nanomorphology of the SMDPPEH/PCBM/solvent ternary blend during solution processing, including the blade-coating process by applying external shear to the solution. With the significantly reduced overall system degrees of freedom and computational acceleration from GPU, we were able to go well beyond the limitation of conventional all-atom molecular simulations with a system size on the order of hundreds of nanometers with mesoscale molecular detail. Our simulations indicate that, similar to polymer solar cells, the optimal blending ratio in small-molecule organic solar cells must provide the highest specific interfacial area for efficient exciton dissociation, while retaining balanced hole/electron transport pathway percolation. We also reveal that blade-coating processes have a significant impact on nanomorphology. For given donor/acceptor blending ratios, applying an external shear force can effectively promote donor/acceptor phase segregation and stacking in the SMDPPEH domains. The present study demonstrated the capability of an ellipsoid-based coarse-grained model for studying the nanomorphology evolution of small-molecule organic solar cells during solution processing/blade-coating and provided links between fabrication protocols and device nanomorphologies.

  3. Antimicrobial resistance profiling and molecular subtyping of Campylobacter spp. from processed turkey

    Directory of Open Access Journals (Sweden)

    Sherwood Julie S

    2009-09-01

    Ciprofloxacin and erythromycin resistance in Campylobacter recovered from processed turkey occurred more frequently among C. coli than C. jejuni. Fla-PFGE types were associated with a particular species, antimicrobial resistance profiles, and a specific plant. Molecular subtyping in this study provided more information about the relationships among antimicrobial-resistant Campylobacter at the processing level.

  4. Long-term variation in above and belowground plant inputs alters soil organic matter biogeochemistry at the molecular-level

    Science.gov (United States)

    Simpson, M. J.; Pisani, O.; Lin, L.; Lun, O.; Simpson, A.; Lajtha, K.; Nadelhoffer, K. J.

    2015-12-01

    The long-term fate of soil carbon reserves with global environmental change remains uncertain. Shifts in moisture, altered nutrient cycles, species composition, or rising temperatures may alter the proportions of above and belowground biomass entering soil. However, it is unclear how long-term changes in plant inputs may alter the composition of soil organic matter (SOM) and soil carbon storage. Advanced molecular techniques were used to assess SOM composition in mineral soil horizons (0-10 cm) after 20 years of Detrital Input and Removal Treatment (DIRT) at the Harvard Forest. SOM biomarkers (solvent extraction, base hydrolysis and cupric (II) oxide oxidation) and both solid-state and solution-state nuclear magnetic resonance (NMR) spectroscopy were used to identify changes in SOM composition and stage of degradation. Microbial activity and community composition were assessed using phospholipid fatty acid (PLFA) analysis. Doubling aboveground litter inputs decreased soil carbon content, increased the degradation of labile SOM and enhanced the sequestration of aliphatic compounds in soil. The exclusion of belowground inputs (No roots and No inputs) resulted in a decrease in root-derived components and enhanced the degradation of leaf-derived aliphatic structures (cutin). Cutin-derived SOM has been hypothesized to be recalcitrant but our results show that even this complex biopolymer is susceptible to degradation when inputs entering soil are altered. The PLFA data indicate that changes in soil microbial community structure favored the accelerated processing of specific SOM components with littler manipulation. These results collectively reveal that the quantity and quality of plant litter inputs alters the molecular-level composition of SOM and in some cases, enhances the degradation of recalcitrant SOM. Our study also suggests that increased litterfall is unlikely to enhance soil carbon storage over the long-term in temperate forests.

  5. Sea Level Change, A Fundamental Process When Interpreting Coastal Geology and Geography.

    Science.gov (United States)

    Zeigler, John M.

    1985-01-01

    Discusses the meaning of sea level change and identifies the major factors responsible for this occurrence. Elaborates on the theory and processes involved in indirect measurement of changes in sea volume. Also explains how crustal movement affects sea level. (ML)

  6. Dithienogermole-based solution-processed molecular solar cells with efficiency over 9.

    Science.gov (United States)

    Gupta, Vinay; Lai, Lai Fan; Datt, Ram; Chand, Suresh; Heeger, Alan J; Bazan, Guillermo C; Singh, Surya Prakash

    2016-06-30

    A molecular donor of intermediate dimensions based on dithienogermole (DTG) as the central electron rich unit, coded as DTG(FBT2Th2)2, was designed and synthesized for use in bulk heterojunction, solution-processed organic solar cells. Under optimized conditions, a maximum power conversion efficiency (PCE) of 9.1% can be achieved with [6,6]-phenyl C71-butyric acid methyl ester (PC71BM) as the acceptor semiconductor component. PMID:27321642

  7. Naphthalene derivatives in the MTO process from a molecular modeling perspective: reactive species or coke?

    OpenAIRE

    Nollet, Arno; Hemelsoet, Karen; Lesthaeghe, David; Van Speybroeck, Veronique; WAROQUIER, MICHEL

    2009-01-01

    Currently, basic chemicals in polymer industry are mainly produced by thermal cracking of petroleum, but a promising alternative has been found: methanol-to-olefins (MTO). Methanol can be made from natural gas via syngas, but also from biomass. Molecular modeling of the MTO process has been a challenging topic, yet the reaction mechanism of the active route is starting to get unraveled based on the ‘hydrocarbon pool’ hypothesis [1], where aromatic species play a fundamental role as co-catalyt...

  8. Molecular Mechanisms of Processing Proteome Reorganization of Interphase Chromatin During Stress and Adaptation to Winter in Wheat

    Directory of Open Access Journals (Sweden)

    Ivanov R.S.

    2015-06-01

    Full Text Available Research of fundamental molecular and genetic processes of plant interaction with the environment, is a progressive field of understanding the fundamental problems of stress supramolecular biochemistry of developmental biology. The purpose of the work was the analysis of localization shielded to protease processing proteins of suprastructures of interphase chromatin matrix in the conditions of adaptation during vegetative phase of wheat to stressful environment factors. It is shown that in the conditions of perennial adaptation to cold shock of wheat at the level of chromatin suprastructures tightly bound to the nuclear matrix there is a total shielding of arginine-X sites to protease-processing. Perhaps these are zones that affect to the architecture organization of the cell nucleus that can help to survive in complex environmental conditions. According to the priorities in the study of agricultural plants, put forward by EPIC (The Epigenomics of Plants International Consortium in 2011 for the next decade, was included the point of necessity to understand the molecular basis of the interactions of genotype and environment that change the characteristics of plants in different conditions of the environment. These data will be useful for those who involved in the development of mathematical logic schemes of the theory and practice of biological specificity, and it could be included in the ontology of the stages plant growth and development.

  9. A methodology to assess the maturity level of brewery business processes

    OpenAIRE

    Armendáriz, Mikel

    2010-01-01

    The purpose of this project is to develop a procedure to assess the maturity level of the brewery business processes to be able to determine the required level of process automation & IT for a brewery.This procedure is made up by several tailored questionnaires that have been based on the Process and Enterprise Maturity Model management assessment tool. This tool is described in the article called The Process Audit written by Michael Hammer and published by Harvard Business Review in 2007...

  10. Magnetic field-dependent molecular and chemical processes in biochemistry, genetics and medicine

    International Nuclear Information System (INIS)

    The molecular concept (paradigm) in magnetobiology seems to be most substantiated and significant for explaining the biomedical effects of electromagnetic fields, for the new medical technology of transcranial magnetic stimulation of cognitive activity, for the nuclear magnetic control of biochemical processes and for the search of new magnetic effects in biology and medicine. The key structural element of the concept is a radical ion pair as the receiver of magnetic fields and the source of magnetic effects. The existence of such pairs was recently detected in the two life-supporting processes of paramount importance — in enzymatic ATP and DNA syntheses. The bibliography includes 80 references

  11. Toxic effects of pesticide mixtures at a molecular level: Their relevance to human health

    International Nuclear Information System (INIS)

    Highlights: ► Toxic effects of pesticide mixtures can be independent, dose addition or interaction. ► Metabolic interactions involve inhibition or induction of detoxifying enzymes. ► Organophosphates can potentiate pyrethroid, carbaryl and triazine toxicity. ► Synergism occurs when two active pesticides elicit greater than additive toxicity. ► Endocrine disruptors have the potential for additivity rather than synergism. - Abstract: Pesticides almost always occur in mixtures with other ones. The toxicological effects of low-dose pesticide mixtures on the human health are largely unknown, although there are growing concerns about their safety. The combined toxicological effects of two or more components of a pesticide mixture can take one of three forms: independent, dose addition or interaction. Not all mixtures of pesticides with similar chemical structures produce additive effects; thus, if they act on multiple sites their mixtures may produce different toxic effects. The additive approach also fails when evaluating mixtures that involve a secondary chemical that changes the toxicokinetics of the pesticide as a result of its increased activation or decreased detoxification, which is followed by an enhanced or reduced toxicity, respectively. This review addresses a number of toxicological interactions of pesticide mixtures at a molecular level. Examples of such interactions include the postulated mechanisms for the potentiation of pyrethroid, carbaryl and triazine herbicides toxicity by organophosphates; how the toxicity of some organophosphates can be potentiated by other organophosphates or by previous exposure to organochlorines; the synergism between pyrethroid and carbamate compounds and the antagonism between triazine herbicides and prochloraz. Particular interactions are also addressed, such as those of pesticides acting as endocrine disruptors, the cumulative toxicity of organophosphates and organochlorines resulting in estrogenic effects and the

  12. Homology modeling, molecular dynamics and atomic level interaction study of snake venom 5' nucleotidase.

    Science.gov (United States)

    Arafat, A Syed Yasir; Arun, A; Ilamathi, M; Asha, J; Sivashankari, P R; D'Souza, Cletus J M; Sivaramakrishnan, V; Dhananjaya, B L

    2014-03-01

    5' Nucleotidase (5' NUC) is a ubiquitously distributed enzyme known to be present in snake venoms (SV) that is responsible primarily for causing dysregulation of physiological homeostasis in humans by inducing anticoagulant effects and by inhibiting platelet aggregation. It is also known to act synergistically with other toxins to exert a more pronounced anti-coagulant effect during envenomation. Its structural and functional role is not yet ascertained clearly. The 3D structure of snake venom 5' nucleotidase (SV-5' NUC) is not yet known and was predicted by us for the first time using a comparative homology modeling approach using Demansia vestigiata protein sequence. The accuracy and stability of the predicted SV-5' NUC structure were validated using several computational approaches. Key interactions of SV-5' NUC were studied using experimental studies/molecular docking analysis of the inhibitors vanillin, vanillic acid and maltol. All these inhibitors were found to dock favorably following pharmacologically relevant absorption, distribution, metabolism and excretion (ADME) profiles. Further, atomic level docking interaction studies using inhibitors of the SV-5' NUC active site revealed amino acid residues Y65 and T72 as important for inhibitor-(SV-5' NUC) interactions. Our in silico analysis is in good agreement with experimental inhibition results of SV-5' NUC with vanillin, vanillic acid and maltol. The present study should therefore play a guiding role in the experimental design of new SV-5' NUC inhibitors for snake bite management. We also identified a few pharmacophoric features essential for SV-5' NUC inhibitory activity that can be utilized further for the discovery of putative anti-venom agents of therapeutic value for snake bite management.

  13. Molecular Tools for the Selective Detection of Nine Diatom Species Biomarkers of Various Water Quality Levels

    Directory of Open Access Journals (Sweden)

    Lucia Cimarelli

    2015-05-01

    Full Text Available Our understanding of the composition of diatom communities and their response to environmental changes is currently limited by laborious taxonomic identification procedures. Advances in molecular technologies are expected to contribute more efficient, robust and sensitive tools for the detection of these ecologically relevant microorganisms. There is a need to explore and test phylogenetic markers as an alternative to the use of rRNA genes, whose limited sequence divergence does not allow the accurate discrimination of diatoms at the species level. In this work, nine diatom species belonging to eight genera, isolated from epylithic environmental samples collected in central Italy, were chosen to implement a panel of diatoms covering the full range of ecological status of freshwaters. The procedure described in this work relies on the PCR amplification of specific regions in two conserved diatom genes, elongation factor 1-a (eEF1-a and silicic acid transporter (SIT, as a first step to narrow down the complexity of the targets, followed by microarray hybridization experiments. Oligonucleotide probes with the potential to discriminate closely related species were designed taking into account the genetic polymorphisms found in target genes. These probes were tested, refined and validated on a small-scale prototype DNA chip. Overall, we obtained 17 highly specific probes targeting eEF1-a and SIT, along with 19 probes having lower discriminatory power recognizing at the same time two or three species. This basic array was validated in a laboratory setting and is ready for tests with crude environmental samples eventually to be scaled-up to include a larger panel of diatoms. Its possible use for the simultaneous detection of diatoms selected from the classes of water quality identified by the European Water Framework Directive is discussed.

  14. Transcriptional profiling at whole population and single cell levels reveals somatosensory neuron molecular diversity

    OpenAIRE

    Chiu, Isaac M; Barrett, Lee B.; Williams, Erika K.; Strochlic, David E; Lee, Seungkyu; Weyer, Andy D.; Lou, Shan; Bryman, Gregory S; Roberson, David P.; Ghasemlou, Nader; Piccoli, Cara; Ahat, Ezgi; Wang, Victor; Cobos del Moral, Enrique Jos??; Cheryl L. Stucky

    2014-01-01

    The somatosensory nervous system is critical for the organism's ability to respond to mechanical, thermal, and nociceptive stimuli. Somatosensory neurons are functionally and anatomically diverse but their molecular profiles are not well-defined. Here, we used transcriptional profiling to analyze the detailed molecular signatures of dorsal root ganglion (DRG) sensory neurons. We used two mouse reporter lines and surface IB4 labeling to purify three major non-overlapping classes of neurons: 1)...

  15. Directions in low-level radioactive waste management. The siting process: establishing a low-level waste-disposal facility

    Energy Technology Data Exchange (ETDEWEB)

    1982-11-01

    The siting of a low-level radioactive waste disposal facility encompasses many interrelated activities and, therefore, is inherently complex. The purpose of this publication is to assist state policymakers in understanding the nature of the siting process. Initial discussion focuses on the primary activities that require coordination during a siting effort. Available options for determining site development, licensing, regulating, and operating responsibilities are then considered. Additionally, the document calls attention to technical services available from federal agencies to assist states in the siting process; responsibilities of such agencies are also explained. The appendices include a conceptual plan for scheduling siting activities and an explanation of the process for acquiring agreement state status. An agreement state takes responsibility for licensing and regulating a low-level waste facility within its borders.

  16. Information theory and signal transduction systems: from molecular information processing to network inference.

    Science.gov (United States)

    Mc Mahon, Siobhan S; Sim, Aaron; Filippi, Sarah; Johnson, Robert; Liepe, Juliane; Smith, Dominic; Stumpf, Michael P H

    2014-11-01

    Sensing and responding to the environment are two essential functions that all biological organisms need to master for survival and successful reproduction. Developmental processes are marshalled by a diverse set of signalling and control systems, ranging from systems with simple chemical inputs and outputs to complex molecular and cellular networks with non-linear dynamics. Information theory provides a powerful and convenient framework in which such systems can be studied; but it also provides the means to reconstruct the structure and dynamics of molecular interaction networks underlying physiological and developmental processes. Here we supply a brief description of its basic concepts and introduce some useful tools for systems and developmental biologists. Along with a brief but thorough theoretical primer, we demonstrate the wide applicability and biological application-specific nuances by way of different illustrative vignettes. In particular, we focus on the characterisation of biological information processing efficiency, examining cell-fate decision making processes, gene regulatory network reconstruction, and efficient signal transduction experimental design.

  17. Molecular level assessment of thermal transport and thermoelectricity in materials: From bulk alloys to nanostructures

    Science.gov (United States)

    Kinaci, Alper

    The ability to manipulate material response to dynamical processes depends on the extent of understanding of transport properties and their variation with chemical and structural features in materials. In this perspective, current work focuses on the thermal and electronic transport behavior of technologically important bulk and nanomaterials. Strontium titanate is a potential thermoelectric material due to its large Seebeck coefficient. Here, first principles electronic band structure and Boltzmann transport calculations are employed in studying the thermoelectric properties of this material in doped and deformed states. The calculations verified that excessive carrier concentrations are needed for this material to be used in thermoelectric applications. Carbon- and boron nitride-based nanomaterials also offer new opportunities in many applications from thermoelectrics to fast heat removers. For these materials, molecular dynamics calculations are used to evaluate lattice thermal transport. To do this, first, an energy moment term is reformulated for periodic boundary conditions and tested to calculate thermal conductivity from Einstein relation in various systems. The influences of the structural details (size, dimensionality) and defects (vacancies, Stone-Wales defects, edge roughness, isotopic disorder) on the thermal conductivity of C and BN nanostructures are explored. It is observed that single vacancies scatter phonons stronger than other type of defects due to unsatisfied bonds in their structure. In pristine states, BN nanostructures have 4-6 times lower thermal conductivity compared to C counterparts. The reason of this observation is investigated on the basis of phonon group velocities, life times and heat capacities. The calculations show that both phonon group velocities and life times are smaller in BN systems. Quantum corrections are also discussed for these classical simulations. The chemical and structural diversity that could be attained by

  18. Synthesizing primary molecular relaxation processes in excitable gases using a two-frequency reconstructive algorithm.

    Science.gov (United States)

    Petculescu, Andi G; Lueptow, Richard M

    2005-06-17

    Identifying molecular relaxation processes in excitable gases remains challenging. An algorithm that reconstructs the primary relaxation processes is presented. Based on measurements of acoustic attenuation and sound speed at two frequencies, it synthesizes the entire frequency dependence of the complex effective specific heat of the gas, which is the macroscopic "footprint" of relaxation effects. The algorithm is based on the fact that for a simple relaxation process, such as occurs in many polyatomic gases at temperatures around 300 K, the effective specific heat traces a semicircle in the complex plane as a function of frequency. Knowing the high-frequency or instantaneous value of the specific heat provides the capability to not only sense the presence, but also infer the nature and, for mixtures of unlike-symmetry molecules, the concentration of foreign molecules leaking in a host gas. PMID:16090508

  19. Actualities on molecular pathogenesis and repairing processes of cerebral damage in perinatal hypoxic-ischemic encephalopathy

    Directory of Open Access Journals (Sweden)

    Praticò Andrea D

    2010-09-01

    Full Text Available Abstract Hypoxic-ischemic encephalopathy (HIE is the most important cause of cerebral damage and long-term neurological sequelae in the perinatal period both in term and preterm infant. Hypoxic-ischemic (H-I injuries develop in two phases: the ischemic phase, dominated by necrotic processes, and the reperfusion phase, dominated by apoptotic processes extending beyond ischemic areas. Due to selective ischemic vulnerability, cerebral damage affects gray matter in term newborns and white matter in preterm newborns with the typical neuropathological aspects of laminar cortical necrosis in the former and periventricular leukomalacia in the latter. This article summarises the principal physiopathological and biochemical processes leading to necrosis and/or apoptosis of neuronal and glial cells and reports recent insights into some endogenous and exogenous cellular and molecular mechanisms aimed at repairing H-I cerebral damage.

  20. Haber Process Made Efficient by Hydroxylated Graphene: Ab Initio Thermochemistry and Reactive Molecular Dynamics.

    Science.gov (United States)

    Chaban, Vitaly V; Prezhdo, Oleg V

    2016-07-01

    The Haber-Bosch process is the main industrial method for producing ammonia from diatomic nitrogen and hydrogen. We use a combination of ab initio thermochemical analysis and reactive molecular dynamics to demonstrate that a significant increase in the ammonia production yield can be achieved using hydroxylated graphene and related species. Exploiting the polarity difference between N2/H2 and NH3, as well as the universal proton acceptor behavior of NH3, we demonstrate a strong shift of the equilibrium of the Haber-Bosch process toward ammonia (ca. 50 kJ mol(-1) enthalpy gain and ca. 60-70 kJ mol(-1) free energy gain). The modified process is of significant importance to the chemical industry.

  1. Solution-Processed Small Molecular Organic Light-Emitting Devices with a Mixed Single Layer

    Science.gov (United States)

    Wang, Zhaokui; Naka, Shigeki; Okada, Hiroyuki

    2011-01-01

    We investigated the characteristics of solution-processed mixed-single-layer organic light-emitting devices (OLEDs) by mixing an electron injection material, a hole transport material, and a dopant material based on 5,6,11,12-tetraphenylnaphthacene (rubrene). The mixed-single-layer OLEDs showed better performance by optimizing the solution concentration and mixing ratio of organic materials. The performance was further improved by mixing chloroform (95 wt %) and toluene (5 wt %) as a solvent. The maximum luminance and power efficiency obtained were 12,400 cd/m2 and 1.1 lm/W, respectively. The mixed-single-layer OLEDs by solution process can be expected as an alternative route to the fabrication of small-molecular OLEDs with reduced cost of devices and avoiding the complexities of the co-evaporation of multiple organic materials in the vacuum deposition process.

  2. Advice concerning the advantages of a reference incinerator for low-level and intermediate-level radioactive waste processing

    International Nuclear Information System (INIS)

    In this report, an inventory is presented of new incinerators and flue gas filters used in low and intermediate-level radioactive waste combustion. It is argued that a 'reference equipment' for the combustion of solid and liquid low- and intermediate-level wastes best meets existing Dutch radiation protection standards. A cost-benefit analysis of such an equipment is given including annual costs of investment, capital and exploration. A separate combustion process of organic liquids and carrions is considered finally. (G.J.P.)

  3. Testing for Level Shifts in Fractionally Integrated Processes: a State Space Approach

    DEFF Research Database (Denmark)

    Monache, Davide Delle; Grassi, Stefano; Santucci de Magistris, Paolo

    Short memory models contaminated by level shifts have similar long-memory features as fractionally integrated processes. This makes hard to verify whether the true data generating process is a pure fractionally integrated process when employing standard estimation methods based on the autocorrela...

  4. Processing of low- and medium-level radioactive waste. Chapter 3

    International Nuclear Information System (INIS)

    In a Dutch government policy formulated in 1984, it has been stated that in the Netherlands one location has to be adapted for, among other things, processing of low- and medium-level radioactive waste. This chapter deals with the radioactive waste to be processed and the processing facility to be realized. (author). 3 figs

  5. Computerized simulation of TRPO extraction process treating Chinese high level waste

    Institute of Scientific and Technical Information of China (English)

    陈靖; 王建晨; 等

    1996-01-01

    The dependence of main process parameters on each other in TRPO extraction process treating Chinese high level waste has been discussed by computer simulation.A group[ of satisfying process parameters has been obtained and the allowable change ranges have been determined.

  6. Epigenetics and Shared Molecular Processes in the Regeneration of Complex Structures

    Directory of Open Access Journals (Sweden)

    Labib Rouhana

    2016-01-01

    Full Text Available The ability to regenerate complex structures is broadly represented in both plant and animal kingdoms. Although regenerative abilities vary significantly amongst metazoans, cumulative studies have identified cellular events that are broadly observed during regenerative events. For example, structural damage is recognized and wound healing initiated upon injury, which is followed by programmed cell death in the vicinity of damaged tissue and a burst in proliferation of progenitor cells. Sustained proliferation and localization of progenitor cells to site of injury give rise to an assembly of differentiating cells known as the regeneration blastema, which fosters the development of new tissue. Finally, preexisting tissue rearranges and integrates with newly differentiated cells to restore proportionality and function. While heterogeneity exists in the basic processes displayed during regenerative events in different species—most notably the cellular source contributing to formation of new tissue—activation of conserved molecular pathways is imperative for proper regulation of cells during regeneration. Perhaps the most fundamental of such molecular processes entails chromatin rearrangements, which prime large changes in gene expression required for differentiation and/or dedifferentiation of progenitor cells. This review provides an overview of known contributions to regenerative processes by noncoding RNAs and chromatin-modifying enzymes involved in epigenetic regulation.

  7. Short-Term Molecular Acclimation Processes of Legume Nodules to Increased External Oxygen Concentration

    Science.gov (United States)

    Avenhaus, Ulrike; Cabeza, Ricardo A.; Liese, Rebecca; Lingner, Annika; Dittert, Klaus; Salinas-Riester, Gabriela; Pommerenke, Claudia; Schulze, Joachim

    2016-01-01

    Nitrogenase is an oxygen labile enzyme. Microaerobic conditions within the infected zone of nodules are maintained primarily by an oxygen diffusion barrier (ODB) located in the nodule cortex. Flexibility of the ODB is important for the acclimation processes of nodules in response to changes in external oxygen concentration. The hypothesis of the present study was that there are additional molecular mechanisms involved. Nodule activity of Medicago truncatula plants were continuously monitored during a change from 21 to 25 or 30% oxygen around root nodules by measuring nodule H2 evolution. Within about 2 min of the increase in oxygen concentration, a steep decline in nitrogenase activity occurred. A quick recovery commenced about 8 min later. A qPCR-based analysis of the expression of genes for nitrogenase components showed a tendency toward upregulation during the recovery. The recovery resulted in a new constant activity after about 30 min, corresponding to approximately 90% of the pre-treatment level. An RNAseq-based comparative transcriptome profiling of nodules at that point in time revealed that genes for nodule-specific cysteine-rich (NCR) peptides, defensins, leghaemoglobin and chalcone and stilbene synthase were significantly upregulated when considered as a gene family. A gene for a nicotianamine synthase-like protein (Medtr1g084050) showed a strong increase in count number. The gene appears to be of importance for nodule functioning, as evidenced by its consistently high expression in nodules and a strong reaction to various environmental cues that influence nodule activity. A Tnt1-mutant that carries an insert in the coding sequence (cds) of that gene showed reduced nitrogen fixation and less efficient acclimation to an increased external oxygen concentration. It was concluded that sudden increases in oxygen concentration around nodules destroy nitrogenase, which is quickly counteracted by an increased neoformation of the enzyme. This reaction might be

  8. Molecular and physiological basic processes in the context of radiation protection

    International Nuclear Information System (INIS)

    The aim of this paper is an attempt to answer the question why accumulated knowledge on molecular basis of biological effects of ionizing radiation have not yet resulted in in sufficiently successful chemical radiation protection. In the past decade experimental results which demonstrated a direct regulatory role of some radicals in the main physiological processes such as vascular tone successfully emphasize the significance of old experimental results (the best protection can be achieved through physiological manipulations) connecting them to new data on free radical evolvement and the application of various free radical scavengers in radiation protection, which represents the most appropriate approach to the problem. (author)

  9. Theoretical study of the molecular bases that control photochemical processes with biological and nanotechnological interest

    OpenAIRE

    Saurí Peris, Vicenta

    2013-01-01

    El trabajo desarrollado en la tesis doctoral que lleva por título "Theoretical study of the molecular bases that control photochemical processes with biological and nanotechnological interest" se enmarca en las líneas de investigación del grupo QCEXVAL (Quantum Chemistry of the Excited State University of Valencia), que nació en el seno del departamento de Química Física de la Universitat de València en 1993. Se han abordado temas de interés metodológico, biológico y nanotecnológico. La prime...

  10. Simulating Picosecond X-ray Diffraction from shocked crystals by Post-processing Molecular Dynamics Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kimminau, G; Nagler, B; Higginbotham, A; Murphy, W; Park, N; Hawreliak, J; Kadau, K; Germann, T C; Bringa, E M; Kalantar, D; Lorenzana, H; Remington, B; Wark, J

    2008-06-19

    Calculations of the x-ray diffraction patterns from shocked crystals derived from the results of Non-Equilibrium-Molecular-Dynamics (NEMD) simulations are presented. The atomic coordinates predicted by the NEMD simulations combined with atomic form factors are used to generate a discrete distribution of electron density. A Fast-Fourier-Transform (FFT) of this distribution provides an image of the crystal in reciprocal space, which can be further processed to produce quantitative simulated data for direct comparison with experiments that employ picosecond x-ray diffraction from laser-irradiated crystalline targets.

  11. Processing, Recovery and Analysis of Precious Metals Using Molecular Recogntion Technology

    Institute of Scientific and Technical Information of China (English)

    IZATT Steven R.; BRUENING Ronald L.; IZATT Neil E.

    2012-01-01

    IBC Advanced Technologies' Molecular Recognition Technology (MRT) products,trade named SuperLig(R),selectively and rapidly bind with target metal ions to remove them from solution.The MRT process can produce a high purity separation product of maximum added value at low cost.In this paper,applications of MRT in the precious metals industry,including selective commercial separations involving Au,Pd,Pt,Rh,and Ru,are described and discussed.Application of MRT to the analytical determination of precious metals is presented.Potential use of MRT in recovering precious metals from end-of-life (EOL) products is discussed.

  12. Molecular Dynamics Simulation Studies on the Cooling Process of Polyvinyl Chloride

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    By means of molecular dynamics simulation, the transition of the conformations of polyvinyl chloride during a cooling process from 600 to 300 K was studied. The results show that the amorphous polyvinyl chloride chain experiences the melting state, elastic state and glass state and the conformations can be characterized by the increases of the trans-state of C-C-C-C and the near gauche-state of C-C-C-Cl with the decrease of temperature. It is found that the transition of the conformations is driven mainly by the Coulomb interaction between chain segments.

  13. Recognition processes at a functionalized lipid surface observed with molecular resolution

    DEFF Research Database (Denmark)

    Vaknin, D.; Als-Nielsen, J.; Piepenstock, M.;

    1991-01-01

    The specific binding of proteins to functionalized lipid monolayers on aqueous subphases was characterized by neutron reflectivity and fluorescence microscopy measurements. Due to the high affinity and high specificity of their noncovalent interaction, streptavidin (SA) and biotin (vitamin H) were...... with a monolayer of a biotinylated lipid in situ. Refinement of the reflectivity data and independent fluorescence microscopic observation of the interface using FITC-labeled SA showed that the protein forms macroscopically homogeneous (and presumably crystalline) domains covering a large portion of the surface...... investigation of molecular recognition processes in protein/lipid model systems....

  14. Mathematical models of non-linear phenomena, processes and systems: from molecular scale to planetary atmosphere

    CERN Document Server

    2013-01-01

    This book consists of twenty seven chapters, which can be divided into three large categories: articles with the focus on the mathematical treatment of non-linear problems, including the methodologies, algorithms and properties of analytical and numerical solutions to particular non-linear problems; theoretical and computational studies dedicated to the physics and chemistry of non-linear micro-and nano-scale systems, including molecular clusters, nano-particles and nano-composites; and, papers focused on non-linear processes in medico-biological systems, including mathematical models of ferments, amino acids, blood fluids and polynucleic chains.

  15. MOLECULAR SIEVES AS CATALYSTS FOR METHANOL DEHYDRATION IN THE LPDMEtm PROCESS

    Energy Technology Data Exchange (ETDEWEB)

    Andrew W. Wang

    2002-04-01

    Several classes of molecular sieves were investigated as methanol dehydration catalysts for the LPDME{trademark} (liquid-phase dimethyl ether) process. Molecular sieves offer a number of attractive features as potential catalysts for the conversion of methanol to DME. These include (1) a wide range of acid strengths, (2) diverse architectures and channel connectivities that provide latitude for steric control, (3) high active site density, (4) well-investigated syntheses and characterization, and (5) commercial availability in some cases. We directed our work in two areas: (1) a general exploration of the catalytic behavior of various classes of molecular sieves in the LPDME{trademark} system and (2) a focused effort to prepare and test zeolites with predominantly Lewis acidity. In our general exploration, we looked at such diverse materials as chabazites, mordenites, pentasils, SAPOs, and ALPOs. Our work with Lewis acidity sought to exploit the structural advantages of zeolites without the interfering effects of deleterious Broensted sites. We used zeolite Ultrastable Y (USY) as our base material because it possesses a high proportion of Lewis acid sites. This work was extended by modifying the USY through ion exchange to try to neutralize residual Broensted acidity.

  16. Mandibular arch muscle identity is regulated by a conserved molecular process during vertebrate development.

    Science.gov (United States)

    Knight, Robert D; Mebus, Katharina; Roehl, Henry H

    2008-06-15

    Vertebrate head muscles exhibit a highly conserved pattern of innervation and skeletal connectivity and yet it is unclear whether the molecular basis of their development is likewise conserved. Using the highly conserved expression of Engrailed 2 (En2) as a marker of identity in the dorsal mandibular muscles of zebrafish, we have investigated the molecular signals and tissues required for patterning these muscles. We show that muscle En2 expression is not dependent on signals from the adjacent neural tube, pharyngeal endoderm or axial mesoderm and that early identity of head muscles does not require bone morphogenetic pathway, Notch or Hedgehog (Hh) signalling. However, constrictor dorsalis En2 expression is completely lost after a loss of fibroblast growth factor (Fgf) signalling and we show that is true throughout head muscle development. These results suggest that head muscle identity is dependent on Fgf signalling. Data from experiments performed in chick suggest a similar regulation of En2 genes by Fgf signalling revealing a conserved mechanism for specifying head muscle identity. We present evidence that another key gene important in the development of mouse head muscles, Tbx1, is also critical for specification of mandibular arch muscle identity and that this is independent of Fgf signalling. These data imply that dorsal mandibular arch muscle identity in fish, chick and mouse is specified by a highly conserved molecular process despite differing functions of these muscles in different lineages. PMID:18338789

  17. Marital violence, co-parenting, and family-level processes in relation to children's adjustment.

    Science.gov (United States)

    Katz, Lynn Fainsilber; Low, Sabina M

    2004-06-01

    A multimethod approach was used to examine relations between marital violence, coparenting, and family-level processes and children's adjustment in a community-based sample of marital violence. Two hypotheses were tested, one in which family-level and co-parenting processes mediate relations between marital violence and child functioning and one in which marital violence and family-level/co-parenting processes function relatively independently in influencing children's adjustment. Observations of family processes were made within a triadic parent-child interaction, and several dimensions of children's socioemotional adjustment (i.e., peer relations, behavior problems) were examined. Results indicated that hostile-withdrawn co-parenting mediated the relations between marital violence and children's anxiety and depression. Marital violence, co-parenting, and family-level processes also functioned independently in predicting child outcome. Findings are discussed in terms of the family dynamics present in maritally violent homes. PMID:15222844

  18. Molecular phylogeny of the Astrophorida (Porifera, Demospongiae) reveals an unexpected high level of spicule homoplasy

    OpenAIRE

    Paco Cárdenas; Xavier, Joana R.; Julie Reveillaud; Christoffer Schander; Hans Tore Rapp

    2011-01-01

    BackgroundThe Astrophorida (Porifera, Demospongiaep) is geographically and bathymetrically widely distributed. Systema Porifera currently includes five families in this order: Ancorinidae, Calthropellidae, Geodiidae, Pachastrellidae and Thrombidae. To date, molecular phylogenetic studies including Astrophorida species are scarce and offer limited sampling. Phylogenetic relationships within this order are therefore for the most part unknown and hypotheses based on morphology largely untested. ...

  19. Dietary factors associated with plasma high molecular weight and total adiponectin levels in apparently healthy women

    NARCIS (Netherlands)

    Yannakoulia, Mary; Yiannakouris, Nikos; Melistas, Labros; Fappa, Evaggelia; Vidra, Nikoletta; Kontogianni, Meropi D; Mantzoros, Christos S

    2008-01-01

    OBJECTIVE: Our aim was to investigate associations between dietary factors and high molecular weight (HMW) as well as total adiponectin in a sample of apparently healthy adult Mediterranean women. DESIGN AND METHODS: Two hundred and twenty women were enrolled in this study. Anthropometric and body c

  20. The quest for probiotic effector molecules - Unraveling strain specificity at the molecular level

    NARCIS (Netherlands)

    Lee, I.C.; Tomita, S.; Kleerebezem, M.; Bron, P.A.

    2013-01-01

    Pharmaceutical agents are widely applied for the treatment of gastrointestinal (and systemic) disorders and their role as modulators of host cell responses is relatively well characterized. By contrast, we are only beginning to understand the molecular mechanisms by which health-promoting, probiotic

  1. Extending pathways and processes using molecular interaction networks to analyse cancer genome data

    Directory of Open Access Journals (Sweden)

    Krasnogor Natalio

    2010-12-01

    Full Text Available Abstract Background Cellular processes and pathways, whose deregulation may contribute to the development of cancers, are often represented as cascades of proteins transmitting a signal from the cell surface to the nucleus. However, recent functional genomic experiments have identified thousands of interactions for the signalling canonical proteins, challenging the traditional view of pathways as independent functional entities. Combining information from pathway databases and interaction networks obtained from functional genomic experiments is therefore a promising strategy to obtain more robust pathway and process representations, facilitating the study of cancer-related pathways. Results We present a methodology for extending pre-defined protein sets representing cellular pathways and processes by mapping them onto a protein-protein interaction network, and extending them to include densely interconnected interaction partners. The added proteins display distinctive network topological features and molecular function annotations, and can be proposed as putative new components, and/or as regulators of the communication between the different cellular processes. Finally, these extended pathways and processes are used to analyse their enrichment in pancreatic mutated genes. Significant associations between mutated genes and certain processes are identified, enabling an analysis of the influence of previously non-annotated cancer mutated genes. Conclusions The proposed method for extending cellular pathways helps to explain the functions of cancer mutated genes by exploiting the synergies of canonical knowledge and large-scale interaction data.

  2. Charge Transport in Molecular Junctions: A Study of Level-Alignment, Thermoelectric Properties, and Environmental Effects

    Science.gov (United States)

    Kotiuga, Michele

    Here, we use and develop first-principles methods based on density functional theory (DFT) and beyond to understand and predict charge transport phenomena in the novel class of nanostructured devices: molecular junctions. Molecular junctions, individual molecules contacted to two metallic leads, which can be systematically altered by modifying the chemistry of each component, serve as test beds for the study of transport at the nanoscale. To date, various experimental methods have been designed to reliably assemble and measure transport properties of molecular junctions. Furthermore, theoretical methods built on DFT designed to yield quantitative agreement with these experiments for certain classes of molecular junctions have been developed. In order to gain insight into a broader range of molecular junctions and environmental effects associated with the surrounding solution, this dissertation will employ, explore and extend first-principles DFT calculations coupled with approximate self-energy corrections known to yield quantitative agreement with experiments for certain classes of molecular junctions. To start we examine molecular junctions in which the molecule is strongly hybridized with the leads: a challenging limit for the existing methodology. Using a physically motivated tight-binding model, we find that the experimental trends observed for such molecules can be explained by the presence of a so-called "gateway" state associated with the chemical bond that bridges the molecule and the lead. We discuss the ingredients of a self-energy corrected DFT based approach to quantitatively predict conductance in the presence of these hybridization effects. We also develop and apply an approach to account for the surrounding environment on the conductance, which has been predominantly ignored in past transport calculations due to computational complexity. Many experiments are performed in a solution of non-conducting molecules; far from benign, this solution is known

  3. The molecular genetics of the incision step in the DNA excision repair process

    International Nuclear Information System (INIS)

    In this historical review one particular aspect of excision repair, DNA incision, and how it is controlled at the genetic level in bacteriophage, bacteria, S. cerevisae, D. melanogaster, rodent cells and humans is examined. In phage T4, DNA is incised by a DNA glycosylase-AP endonuclease coded for by the denV gene. In E. coli, products of three genes, uvrA, uvrB and uvrC, are required to form UVRABC excinuclease that cleaves DNA and releases a fragment 12-13 nucleotides long containing the damage site. In S. cerevisiae, genes complementing five mutants of the RAD3 epistasis group, rad1, rad2, rad3, rad4 and rad10 have been cloned and analyzed. Rodent cells sensitive to a variety of mutagenic agents and deficient in excision repair are being used in molecular studies to identify and clone human repair genes (e.g. ERCC1) capable of complementing mammalian repair defects. Most studies of the human system, have been done with cells isolated from patients xeroderma pigmentosum, and these are now beginning to be characterized at the molecular level. (author)

  4. PET molecular imaging of peripheral and central inflammatory processes targeting the TSPO 18 kDa

    International Nuclear Information System (INIS)

    The purpose of this study was to determine the in vivo potential of the TSPO 18 kDa as a bio-marker of inflammation, with the use of its radioligand [18F]DPA-714, to non-invasively quantify the inflammatory state within the scope of various pathologies. Multiple animal models of various inflammatory diseases, to include: inflammatory bowel disease, neuro-inflammation, and septic shock, were developed and put in place by adapted measures. The animals well-being and the subsequent inflammation was evaluated. The inflammatory state was measured using quantitative PET imaging with the TSPO radioligand [18F]DPA-714 and correlated to the expression of conventional inflammatory markers using microscopy. Based on the observed data, we were able to distinguish control groups from treated groups when using [18F]DPA-714. This TSPO radioligand permitted us to quantify the inflammatory level and to observe evolutionary changes in the inflammatory state of the disease in multiple models. The PET results, using the [18F]DPA-714 signal was correlated with an increased TSPO expression at cellular level. Results indicate that [18F]DPA-714 is a suitable tracer for studying inflammation of multiple diseases. [18F]DPA-714 could be a good molecular probe to non-invasively evaluate the level and localization of inflammation. Moreover, in vivo imaging using this TSPO ligand is potentially a powerful tool to stage and certainly to follow the evolution and therapeutic efficiency at molecular level in inflammatory diseases. (author)

  5. Does Grade Level Matter for the Assessment of Business Process Management Maturity?

    Directory of Open Access Journals (Sweden)

    Gabryelczyk Renata

    2016-06-01

    Full Text Available The purpose of this paper is to create and test the practical application of a business process management maturity assessment conducted at two different grade levels (management and professional level in an organization. The conceptual framework for this research includes creating a business process maturity indicator (BPMI for six process areas: strategy, documentation, optimization, implementation, execution, and controlling. The comparative analysis of the business process management maturity is performed using the BPMI on two cases: inside a single organization and the sector internally.

  6. A fully quantal molecular description for the spectra of bosons and fermions in the lowest Landau level

    OpenAIRE

    Yannouleas, Constantine; Landman, Uzi

    2009-01-01

    Through the introduction of a class of appropriate translationally invariant trial wave functions, we show that the strong correlations in the lowest Landau level (LLL) reflect in finite systems the emergence of intrinsic point-group symmetries associated with rotations and vibrations of molecules formed through particle localization. This quantal molecular description is universal, being valid for both bosons and fermions, for both the yrast and excited states of the LLL spectra, and for bot...

  7. Programmatic Use of Molecular Xenomonitoring at the Level of Evaluation Units to Assess Persistence of Lymphatic Filariasis in Sri Lanka

    OpenAIRE

    Rao, Ramakrishna U.; Samarasekera, Sandhya D.; Kumara C Nagodavithana; Punchihewa, Manjula W.; Dassanayaka, Tharanga D. M.; Gamini P K D; Ethan Ford; Udaya S B Ranasinghe; Henderson, Ralph H.; Gary J Weil

    2016-01-01

    Background Sri Lanka’s Anti Filariasis Campaign distributed 5 rounds of mass drug administration (MDA with DEC plus albendazole) to all endemic regions in the country from 2002–2006. Post-MDA surveillance results have generally been encouraging. However, recent studies have documented low level persistence of Wuchereria bancrofti in Galle district based on comprehensive surveys that include molecular xenomonitoring (MX, detection of filarial DNA in mosquitoes) results. The purposes of this st...

  8. Femtosecond Laser Processing of Germanium: An Ab Initio Molecular Dynamics Study

    CERN Document Server

    Ji, Pengfei

    2016-01-01

    An ab initio molecular dynamics study of femtosecond laser processing of germanium is presented in this paper. The method based on the finite temperature density functional theory is adopted to probe the structural change, thermal motion of the atoms, dynamic property of the velocity autocorrelation, and the vibrational density of states. Starting from a cubic system at room temperature (300 K) containing 64 germanium atoms with an ordered arrangement of 1.132 nm in each dimension, the femtosecond laser processing is simulated by imposing the Nose Hoover thermostat to the electronic subsystem lasting for ~100 fs and continuing with microcanonical ensemble simulation of ~200 fs. The simulation results show solid, liquid and gas phases of germanium under adjusted intensities of the femtosecond laser irradiation. We find the irradiated germanium distinguishes from the usual germanium crystal by analyzing their melting and dynamic properties.

  9. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    Science.gov (United States)

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  10. Signal processing for molecular and cellular biological physics: an emerging field

    Science.gov (United States)

    Little, Max A.; Jones, Nick S.

    2013-01-01

    Recent advances in our ability to watch the molecular and cellular processes of life in action—such as atomic force microscopy, optical tweezers and Forster fluorescence resonance energy transfer—raise challenges for digital signal processing (DSP) of the resulting experimental data. This article explores the unique properties of such biophysical time series that set them apart from other signals, such as the prevalence of abrupt jumps and steps, multi-modal distributions and autocorrelated noise. It exposes the problems with classical linear DSP algorithms applied to this kind of data, and describes new nonlinear and non-Gaussian algorithms that are able to extract information that is of direct relevance to biological physicists. It is argued that these new methods applied in this context typify the nascent field of biophysical DSP. Practical experimental examples are supplied. PMID:23277603

  11. Ribozyme probe based on molecular beacon for real time monitoring of enzymatic cleavage process

    Institute of Scientific and Technical Information of China (English)

    MENG Xiangxian; WANG Kemin; TAN Weihong; LI Jun; TANG Zhiwen; GUO Qiuping; HUANG Shasheng; LI Du

    2003-01-01

    Ribozyme probe based on molecular beacon (MBR) for monitoring enzymatic cleavage process in real time is designed and studied. The approach relies on ribozyme substrates modified at the two arms, with a fluorescent moiety attached to the end of one arm and a non-fluorescent quenching moiety attached to the end of the other arm. MBR is employed to directly convert the cleavage information into fluorescence signal in real time. Compared with traditional approach, this method provides a no-radiolabeling, sensitive and effective way to research on the ribozyme activity, enzymatic dynamic process and ribozyme function during gene therapy. The activity of the ribozyme against hepatitis C virus RNA (HCV-RNA) is studied based on this assay.

  12. Statistical analysis of the processes controlling choline and ethanolamine glycerophospholipid molecular species composition.

    Directory of Open Access Journals (Sweden)

    Kourosh Zarringhalam

    Full Text Available The regulation and maintenance of the cellular lipidome through biosynthetic, remodeling, and catabolic mechanisms are critical for biological homeostasis during development, health and disease. These complex mechanisms control the architectures of lipid molecular species, which have diverse yet highly regulated fatty acid chains at both the sn1 and sn2 positions. Phosphatidylcholine (PC and phosphatidylethanolamine (PE serve as the predominant biophysical scaffolds in membranes, acting as reservoirs for potent lipid signals and regulating numerous enzymatic processes. Here we report the first rigorous computational dissection of the mechanisms influencing PC and PE molecular architectures from high-throughput shotgun lipidomic data. Using novel statistical approaches, we have analyzed multidimensional mass spectrometry-based shotgun lipidomic data from developmental mouse heart and mature mouse heart, lung, brain, and liver tissues. We show that in PC and PE, sn1 and sn2 positions are largely independent, though for low abundance species regulatory processes may interact with both the sn1 and sn2 chain simultaneously, leading to cooperative effects. Chains with similar biochemical properties appear to be remodeled similarly. We also see that sn2 positions are more regulated than sn1, and that PC exhibits stronger cooperative effects than PE. A key aspect of our work is a novel statistically rigorous approach to determine cooperativity based on a modified Fisher's exact test using Markov Chain Monte Carlo sampling. This computational approach provides a novel tool for developing mechanistic insight into lipidomic regulation.

  13. Structure of a simple molecular dynamics FORTRAN program optimized for CRAY vector processing computers

    Science.gov (United States)

    Schoen, Martin

    1989-01-01

    A program structure for efficient vectorization of molecular dynamics FORTRAN programs on CRAY vector processing computers is described. Though coded for a very simple pure atomic fluid in a cubic cell with periodic boundary conditions the program can easily be modified to handle more complicated systems. A detailed analysis shows that the present program is faster by 36% for N = 256 particles and faster by more than a factor of 3 for N = 2048 compared with a fully vectorized molecular dynamics program written for the CYBER 205 vector processing machine. In comparison with a link cell MD program also written for a CRAY the program described here runs three times faster for a large particle number N = 6912. This factor increases with decreasing N to 6.3 for N = 1372. The speedup is achieved by i) long vectors in inner loops wherever possible; ii) limiting the number of arithmetic operations in inevitably short loops as much as possible; iii) appropriate library routines; iv) integer index vector neighbour lists.

  14. Quantum control of a molecular ionization process by using Fourier-synthesized laser fields

    Science.gov (United States)

    Ohmura, Hideki; Saito, Naoaki

    2015-11-01

    In photoexcitation processes, if the motion of excited electrons can be precisely steered by the instantaneous electric field of an arbitrary waveform of a Fourier-synthesized laser field, the resultant matter response can be achieved within one optical cycle, usually within the attosecond (1 as =10-18s) regime. Fourier synthesis of laser fields has been achieved in various ways. However, the general use of Fourier-synthesized laser fields for the control of matter is extremely limited. Here, we report the quantum control of a nonlinear response of a molecular ionization process by using Fourier-synthesized laser fields. The directionally asymmetric molecular tunneling ionization induced by intense (5.0 ×1012W /c m2) Fourier-synthesized laser fields consisting of fundamental, second-, third-, and fourth-harmonic light achieves the orientation-selective ionization; we utilized the orientation-selective ionization for measurement of the relative phase differences between the fundamental and each harmonic light. Our findings impact not only light-wave engineering but also the control of matter, possibly triggering the creation and establishment of a new methodology that uses Fourier-synthesized laser fields.

  15. Dialkylthio Substitution: An Effective Method to Modulate the Molecular Energy Levels of 2D-BDT Photovoltaic Polymers.

    Science.gov (United States)

    Yao, Huifeng; Zhang, Hao; Ye, Long; Zhao, Wenchao; Zhang, Shaoqing; Hou, Jianhui

    2016-02-17

    Dialkylthio-substituted thienyl-benzodithiophene (BDT-DST) was designed and synthesized as a building block to modulate the molecular levels of the conjugated polymers, and three copolymers named PDST-BDD, PDST-TT and PDST-DPP were prepared and applied in polymer solar cells (PSCs). Theoretical calculations and electrochemical cyclic voltammetry (CV) measurement suggested that the dialkylthio group could decrease the molecular energy levels of the resulting polymers distinctly. The open-circuit voltage (VOC) of PSC devices based on PDST-BDD, PDST-TT, and PDST-DPP are as high as 1.0, 0.98, and 0.88 V, respectively, which are ∼0.15 V higher than those of the corresponding alky-substituted analogues. Moreover, the influence of the dialkylthio group on the absorption spectra, crystalline properties, hole mobilities, and blend morphologies of the polymers was also investigated. The results indicate that the dialkythio substitution is an effective method to modulate the molecular energy levels and that the BDT-DST unit has potential for constructing high-efficiency photovoltaic polymers.

  16. MILLIMETER-SCALE GENETIC GRADIENTS AND COMMUNITY-LEVEL MOLECULAR CONVERGENCE IN A HYPERSALINE MICROBIAL MAT

    Energy Technology Data Exchange (ETDEWEB)

    Fenner, Marsha W; Kunin, Victor; Raes, Jeroen; Harris, J. Kirk; Spear, John R.; Walker, Jeffrey J.; Ivanova, Natalia; Mering, Christian von; Bebout, Brad M.; Pace, Norman R.; Bork, Peer; Hugenholtz, Philip

    2008-04-30

    To investigate the extent of genetic stratification in structured microbial communities, we compared the metagenomes of 10 successive layers of a phylogenetically complex hypersaline mat from Guerrero Negro, Mexico. We found pronounced millimeter-scale genetic gradients that are consistent with the physicochemical profile of the mat. Despite these gradients, all layers displayed near identical and acid-shifted isoelectric point profiles due to a molecular convergence of amino acid usage indicating that hypersalinity enforces an overriding selective pressure on the mat community.

  17. Anthraquinone-based demultiplexer and other multiple operations at the molecular level

    Indian Academy of Sciences (India)

    Navneet Kaur; Subodh Kumar

    2014-01-01

    Anthraquinone-based chemosensor L with pyridine units as additional functional groups has been found to show pH-dependent multiple coordinationmodes towards differentmetal ions (Co2+, Ni2+ and Cu2+). Based on these different absorption changes, this differential colorimetric chemosensor L has found promising applications as a multiple-mode molecular logic system, i.e., OR, three - input NOR, three - input INHIBIT, TRANSFER and 1:2 DEMUX.

  18. Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.

    OpenAIRE

    Samuel Hertig; Latorraca, Naomi R.; Dror, Ron O.

    2016-01-01

    Molecular dynamics (MD) simulations have become a powerful and popular method for the study of protein allostery, the widespread phenomenon in which a stimulus at one site on a protein influences the properties of another site on the protein. By capturing the motions of a protein's constituent atoms, simulations can enable the discovery of allosteric binding sites and the determination of the mechanistic basis for allostery. These results can provide a foundation for applications including ra...

  19. Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations

    OpenAIRE

    Hertig, Samuel; Latorraca, Naomi R.; Dror, Ron O.

    2016-01-01

    Molecular dynamics (MD) simulations have become a powerful and popular method for the study of protein allostery, the widespread phenomenon in which a stimulus at one site on a protein influences the properties of another site on the protein. By capturing the motions of a protein’s constituent atoms, simulations can enable the discovery of allosteric binding sites and the determination of the mechanistic basis for allostery. These results can provide a foundation for applications including ra...

  20. Gene expression patterns unveil a new level of molecular heterogeneity in colorectal cancer

    OpenAIRE

    Budinska, Eva; Popovici, Vlad; Tejpar, Sabine; d'Ario, Giovanni; Lapique, Nicolas; Sikora, Katarzyna Otylia; Di Narzo, Antonio Fabio; Yan, Pu; Hodgson, John Graeme; Weinrich, Scott; Bosman, Fred; Roth, Arnaud; Delorenzi, Mauro

    2013-01-01

    The recognition that colorectal cancer (CRC) is a heterogeneous disease in terms of clinical behaviour and response to therapy translates into an urgent need for robust molecular disease subclassifiers that can explain this heterogeneity beyond current parameters (MSI, KRAS, BRAF). Attempts to fill this gap are emerging. The Cancer Genome Atlas (TGCA) reported two main CRC groups, based on the incidence and spectrum of mutated genes, and another paper reported an EMT expression signature defi...

  1. Gene expression patterns unveil a new level of molecular heterogeneity in colorectal cancer.

    OpenAIRE

    Budinska E.; Popovici V.; Tejpar S; D' Ario G.; Lapique N.; Sikora K.O.; Di Narzo A.F.; Yan P.; Hodgson J.G.; Weinrich S.; Bosman F.; Roth A.; Delorenzi M.

    2013-01-01

    The recognition that colorectal cancer (CRC) is a heterogeneous disease in terms of clinical behaviour and response to therapy translates into an urgent need for robust molecular disease subclassifiers that can explain this heterogeneity beyond current parameters (MSI, KRAS, BRAF). Attempts to fill this gap are emerging. The Cancer Genome Atlas (TGCA) reported two main CRC groups, based on the incidence and spectrum of mutated genes, and another paper reported an EMT expression signature defi...

  2. Gene expression patterns unveil a new level of molecular heterogeneity in colorectal cancer.

    Science.gov (United States)

    Budinska, Eva; Popovici, Vlad; Tejpar, Sabine; D'Ario, Giovanni; Lapique, Nicolas; Sikora, Katarzyna Otylia; Di Narzo, Antonio Fabio; Yan, Pu; Hodgson, John Graeme; Weinrich, Scott; Bosman, Fred; Roth, Arnaud; Delorenzi, Mauro

    2013-09-01

    The recognition that colorectal cancer (CRC) is a heterogeneous disease in terms of clinical behaviour and response to therapy translates into an urgent need for robust molecular disease subclassifiers that can explain this heterogeneity beyond current parameters (MSI, KRAS, BRAF). Attempts to fill this gap are emerging. The Cancer Genome Atlas (TGCA) reported two main CRC groups, based on the incidence and spectrum of mutated genes, and another paper reported an EMT expression signature defined subgroup. We performed a prior free analysis of CRC heterogeneity on 1113 CRC gene expression profiles and confronted our findings to established molecular determinants and clinical, histopathological and survival data. Unsupervised clustering based on gene modules allowed us to distinguish at least five different gene expression CRC subtypes, which we call surface crypt-like, lower crypt-like, CIMP-H-like, mesenchymal and mixed. A gene set enrichment analysis combined with literature search of gene module members identified distinct biological motifs in different subtypes. The subtypes, which were not derived based on outcome, nonetheless showed differences in prognosis. Known gene copy number variations and mutations in key cancer-associated genes differed between subtypes, but the subtypes provided molecular information beyond that contained in these variables. Morphological features significantly differed between subtypes. The objective existence of the subtypes and their clinical and molecular characteristics were validated in an independent set of 720 CRC expression profiles. Our subtypes provide a novel perspective on the heterogeneity of CRC. The proposed subtypes should be further explored retrospectively on existing clinical trial datasets and, when sufficiently robust, be prospectively assessed for clinical relevance in terms of prognosis and treatment response predictive capacity. Original microarray data were uploaded to the ArrayExpress database (http

  3. Study the sensitivity of molecular functional groups to bioethanol processing in lipid biopolymer of co-products using DRIFT molecular spectroscopy

    Science.gov (United States)

    Yu, Peiqiang

    2011-11-01

    To date, there is no study on bioethanol processing-induced changes in molecular structural profiles mainly related to lipid biopolymer. The objectives of this study were to: (1) determine molecular structural changes of lipid related functional groups in the co-products that occurred during bioethanol processing; (2) relatively quantify the antisymmetric CH 3 and CH 2 (ca. 2959 and 2928 cm -1, respectively), symmetric CH 3 and CH 2 (ca. 2871 and 2954 cm -1, respectively) functional groups, carbonyl C dbnd O ester (ca. 1745 cm -1) and unsaturated groups (CH attached to C dbnd C) (ca. 3007 cm -1) spectral intensities as well as their ratios of antisymmetric CH 3 to antisymmetric CH 2, and (3) illustrate the molecular spectral analyses as a research tool to detect for the sensitivity of individual moleculars to the bioethanol processing in a complex plant-based feed and food system without spectral parameterization. The hypothesis of this study was that bioethanol processing changed the molecular structure profiles in the co-products as opposed to original cereal grains. These changes could be detected by infrared molecular spectroscopy and will be related to nutrient utilization. The results showed that bioethanol processing had effects on the functional groups spectral profiles in the co-products. It was found that the CH 3-antisymmetric to CH 2-antisymmetric stretching intensity ratio was changed. The spectral features of carbonyl C dbnd O ester group and unsaturated group were also different. Since the different types of cereal grains (wheat vs. corn) had different sensitivity to the bioethanol processing, the spectral patterns and band component profiles differed between their co-products (wheat DDGS vs. corn DDGS). The multivariate molecular spectral analyses, cluster analysis and principal component analysis of original spectra (without spectral parameterization), distinguished the structural differences between the wheat and wheat DDGS and between the corn

  4. Transcriptional profiling at whole population and single cell levels reveals somatosensory neuron molecular diversity.

    Science.gov (United States)

    Chiu, Isaac M; Barrett, Lee B; Williams, Erika K; Strochlic, David E; Lee, Seungkyu; Weyer, Andy D; Lou, Shan; Bryman, Gregory S; Roberson, David P; Ghasemlou, Nader; Piccoli, Cara; Ahat, Ezgi; Wang, Victor; Cobos, Enrique J; Stucky, Cheryl L; Ma, Qiufu; Liberles, Stephen D; Woolf, Clifford J

    2014-01-01

    The somatosensory nervous system is critical for the organism's ability to respond to mechanical, thermal, and nociceptive stimuli. Somatosensory neurons are functionally and anatomically diverse but their molecular profiles are not well-defined. Here, we used transcriptional profiling to analyze the detailed molecular signatures of dorsal root ganglion (DRG) sensory neurons. We used two mouse reporter lines and surface IB4 labeling to purify three major non-overlapping classes of neurons: 1) IB4(+)SNS-Cre/TdTomato(+), 2) IB4(-)SNS-Cre/TdTomato(+), and 3) Parv-Cre/TdTomato(+) cells, encompassing the majority of nociceptive, pruriceptive, and proprioceptive neurons. These neurons displayed distinct expression patterns of ion channels, transcription factors, and GPCRs. Highly parallel qRT-PCR analysis of 334 single neurons selected by membership of the three populations demonstrated further diversity, with unbiased clustering analysis identifying six distinct subgroups. These data significantly increase our knowledge of the molecular identities of known DRG populations and uncover potentially novel subsets, revealing the complexity and diversity of those neurons underlying somatosensation. PMID:25525749

  5. Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.

    Directory of Open Access Journals (Sweden)

    Samuel Hertig

    2016-06-01

    Full Text Available Molecular dynamics (MD simulations have become a powerful and popular method for the study of protein allostery, the widespread phenomenon in which a stimulus at one site on a protein influences the properties of another site on the protein. By capturing the motions of a protein's constituent atoms, simulations can enable the discovery of allosteric binding sites and the determination of the mechanistic basis for allostery. These results can provide a foundation for applications including rational drug design and protein engineering. Here, we provide an introduction to the investigation of protein allostery using molecular dynamics simulation. We emphasize the importance of designing simulations that include appropriate perturbations to the molecular system, such as the addition or removal of ligands or the application of mechanical force. We also demonstrate how the bidirectional nature of allostery-the fact that the two sites involved influence one another in a symmetrical manner-can facilitate such investigations. Through a series of case studies, we illustrate how these concepts have been used to reveal the structural basis for allostery in several proteins and protein complexes of biological and pharmaceutical interest.

  6. Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.

    Science.gov (United States)

    Hertig, Samuel; Latorraca, Naomi R; Dror, Ron O

    2016-06-01

    Molecular dynamics (MD) simulations have become a powerful and popular method for the study of protein allostery, the widespread phenomenon in which a stimulus at one site on a protein influences the properties of another site on the protein. By capturing the motions of a protein's constituent atoms, simulations can enable the discovery of allosteric binding sites and the determination of the mechanistic basis for allostery. These results can provide a foundation for applications including rational drug design and protein engineering. Here, we provide an introduction to the investigation of protein allostery using molecular dynamics simulation. We emphasize the importance of designing simulations that include appropriate perturbations to the molecular system, such as the addition or removal of ligands or the application of mechanical force. We also demonstrate how the bidirectional nature of allostery-the fact that the two sites involved influence one another in a symmetrical manner-can facilitate such investigations. Through a series of case studies, we illustrate how these concepts have been used to reveal the structural basis for allostery in several proteins and protein complexes of biological and pharmaceutical interest. PMID:27285999

  7. Global plant-responding mechanisms to salt stress: physiological and molecular levels and implications in biotechnology.

    Science.gov (United States)

    Tang, Xiaoli; Mu, Xingmin; Shao, Hongbo; Wang, Hongyan; Brestic, Marian

    2015-01-01

    The increasing seriousness of salinization aggravates the food, population and environmental issues. Ameliorating the salt-resistance of plants especially the crops is the most effective measure to solve the worldwide problem. The salinity can cause damage to plants mainly from two aspects: hyperosmotic and hyperionic stresses leading to the restrain of growth and photosynthesis. To the adverse effects, the plants derive corresponding strategies including: ion regulation and compartmentalization, biosynthesis of compatible solutes, induction of antioxidant enzymes and plant hormones. With the development of molecular biology, our understanding of the molecular and physiology knowledge is becoming clearness. The complex signal transduction underlying the salt resistance is being illuminated brighter and clearer. The SOS pathway is the central of the cell signaling in salt stress. The accumulation of the compatible solutes and the activation of the antioxidant system are the effective measures for plants to enhance the salt resistance. How to make full use of our understanding to improve the output of crops is a huge challenge for us, yet the application of the genetic engineering makes this possible. In this review, we will discuss the influence of the salt stress and the response of the plants in detail expecting to provide a particular account for the plant resistance in molecular, physiological and transgenic fields. PMID:24738851

  8. Processing of low-level and intermediate-level radioactive wastes from the nuclear power plant Muehleberg at Mol

    International Nuclear Information System (INIS)

    Between October 1986 and April 1987 two contracts were concluded between the nuclear power plant Muehleberg and the German firm Transnuklear GmbH for the processing of low-level and intermediate-level radioactive wastes from Muehleberg in the incineration facility at Mol in Belgium. In the contracts, transport of the wastes to Mol and back was included. According to the contracts the maximum admissible surface dose rate of the containers enclosing the wastes was 3000 mR/h. The actual maximum value of the surface dose rate was 1800 mR/h. On January 8, 1988, Swiss press published a statement to the effect that those wastes having a surface dose rate of more than 200 mR/h cannot be processed at Mol and must be transported back to Switzerland. Three representatives of Muehleberg visited Mol to discuss the conflicting information. The result of their inquiries was that the processing and transport of foreign wastes at Mol are currently suspended due to the irregularities associated with Transnuklear. Neither the safety nor the operation of the Muehleberg facility are jeopardized through the incident

  9. First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes.

    Science.gov (United States)

    Vidossich, Pietro; Lledós, Agustí; Ujaque, Gregori

    2016-06-21

    Computational chemistry is a valuable aid to complement experimental studies of organometallic systems and their reactivity. It allows probing mechanistic hypotheses and investigating molecular structures, shedding light on the behavior and properties of molecular assemblies at the atomic scale. When approaching a chemical problem, the computational chemist has to decide on the theoretical approach needed to describe electron/nuclear interactions and the composition of the model used to approximate the actual system. Both factors determine the reliability of the modeling study. The community dedicated much effort to developing and improving the performance and accuracy of theoretical approaches for electronic structure calculations, on which the description of (inter)atomic interactions rely. Here, the importance of the model system used in computational studies is highlighted through examples from our recent research focused on organometallic systems and homogeneous catalytic processes. We show how the inclusion of explicit solvent allows the characterization of molecular events that would otherwise not be accessible in reduced model systems (clusters). These include the stabilization of nascent charged fragments via microscopic solvation (notably, hydrogen bonding), transfer of charge (protons) between distant fragments mediated by solvent molecules, and solvent coordination to unsaturated metal centers. Furthermore, when weak interactions are involved, we show how conformational and solvation properties of organometallic complexes are also affected by the explicit inclusion of solvent molecules. Such extended model systems may be treated under periodic boundary conditions, thus removing the cluster/continuum (or vacuum) boundary, and require a statistical mechanics simulation technique to sample the accessible configurational space. First-principles molecular dynamics, in which atomic forces are computed from electronic structure calculations (namely, density

  10. Processes contributing to resilience of coastal wetlands to sea-level rise

    Science.gov (United States)

    Stagg, Camille L.; Krauss, Ken W.; Cahoon, Donald R.; Cormier, Nicole; Conner, William H.; Swarzenski, Christopher M.

    2016-01-01

    The objectives of this study were to identify processes that contribute to resilience of coastal wetlands subject to rising sea levels and to determine whether the relative contribution of these processes varies across different wetland community types. We assessed the resilience of wetlands to sea-level rise along a transitional gradient from tidal freshwater forested wetland (TFFW) to marsh by measuring processes controlling wetland elevation. We found that, over 5 years of measurement, TFFWs were resilient, although some marginally, and oligohaline marshes exhibited robust resilience to sea-level rise. We identified fundamental differences in how resilience is maintained across wetland community types, which have important implications for management activities that aim to restore or conserve resilient systems. We showed that the relative importance of surface and subsurface processes in controlling wetland surface elevation change differed between TFFWs and oligohaline marshes. The marshes had significantly higher rates of surface accretion than the TFFWs, and in the marshes, surface accretion was the primary contributor to elevation change. In contrast, elevation change in TFFWs was more heavily influenced by subsurface processes, such as root zone expansion or compaction, which played an important role in determining resilience of TFFWs to rising sea level. When root zone contributions were removed statistically from comparisons between relative sea-level rise and surface elevation change, sites that previously had elevation rate deficits showed a surplus. Therefore, assessments of wetland resilience that do not include subsurface processes will likely misjudge vulnerability to sea-level rise.

  11. Endogenous testosterone levels are associated with neural activity in men with schizophrenia during facial emotion processing.

    Science.gov (United States)

    Ji, Ellen; Weickert, Cynthia Shannon; Lenroot, Rhoshel; Catts, Stanley V; Vercammen, Ans; White, Christopher; Gur, Raquel E; Weickert, Thomas W

    2015-06-01

    Growing evidence suggests that testosterone may play a role in the pathophysiology of schizophrenia given that testosterone has been linked to cognition and negative symptoms in schizophrenia. Here, we determine the extent to which serum testosterone levels are related to neural activity in affective processing circuitry in men with schizophrenia. Functional magnetic resonance imaging was used to measure blood-oxygen-level-dependent signal changes as 32 healthy controls and 26 people with schizophrenia performed a facial emotion identification task. Whole brain analyses were performed to determine regions of differential activity between groups during processing of angry versus non-threatening faces. A follow-up ROI analysis using a regression model in a subset of 16 healthy men and 16 men with schizophrenia was used to determine the extent to which serum testosterone levels were related to neural activity. Healthy controls displayed significantly greater activation than people with schizophrenia in the left inferior frontal gyrus (IFG). There was no significant difference in circulating testosterone levels between healthy men and men with schizophrenia. Regression analyses between activation in the IFG and circulating testosterone levels revealed a significant positive correlation in men with schizophrenia (r=.63, p=.01) and no significant relationship in healthy men. This study provides the first evidence that circulating serum testosterone levels are related to IFG activation during emotion face processing in men with schizophrenia but not in healthy men, which suggests that testosterone levels modulate neural processes relevant to facial emotion processing that may interfere with social functioning in men with schizophrenia.

  12. Levels of Processing: The Strategic Demands of Reading Comprehension. Technical Report No. 135.

    Science.gov (United States)

    Schwartz, Robert M.

    A study was undertaken to measure the effect on reading comprehension of forcing attention to different levels of analysis. The assumption was that since texts can be analyzed at a variety of levels, comprehension requires a basic strategic coordination of processing activities. Forty second grade, fifth grade, and college students read and…

  13. Reading Leveled Books in Assessment-Saturated Classrooms: A Close Examination of Unmarked Processes of Assessment

    Science.gov (United States)

    Kontovourki, Stavroula

    2012-01-01

    This article examines the reading of leveled books and the assessment of students' reading levels in a public school classroom. The purpose of the research study was to examine how these processes of assessment, which often go unnoticed, shaped the ways reading and readers were defined. The research was located in a third grade, public school…

  14. Process of Energetic Carbon Atom Deposition on Si (001) Substrate by Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    于威; 滕晓云; 李晓苇; 傅广生

    2002-01-01

    The process of energetic C atom deposition on Si (001)-(2×1) is studied by the molecular dynamics method using the semi-empirical many-bond Tersoff potential. It is found that the incident energy of the carbon atom has an important effect on the collision process and its diffusion process on the substrate. Most of the incident energy of the carbon atom is transferred to the substrate atoms within the initial two vibration periods of substrate atoms and its value increases with the incident energy. The spreading distance and penetration depth of the incident atom increasing with the incident energy are also identified. The simulated results imply that an important effect of energy of incident carbon on the film growth at Iow substrate temperature provides activation energy for silicon carbide formation through the vibration enhancement of local substrate atoms. In addition, suppressing carbon atom inhomogeneous collection and dispensing with the silicon diffusion process may be effectively promoted by the spreading and penetration of the energetic carbon atom in the silicon substrate.

  15. Utilising Benchmarking to Inform Decision-Making at the Institutional Level: A Research-Informed Process

    Science.gov (United States)

    Booth, Sara

    2013-01-01

    Benchmarking has traditionally been viewed as a way to compare data only; however, its utilisation as a more investigative, research-informed process to add rigor to decision-making processes at the institutional level is gaining momentum in the higher education sector. Indeed, with recent changes in the Australian quality environment from the…

  16. Parallels between a Collaborative Research Process and the Middle Level Philosophy

    Science.gov (United States)

    Dever, Robin; Ross, Diane; Miller, Jennifer; White, Paula; Jones, Karen

    2014-01-01

    The characteristics of the middle level philosophy as described in This We Believe closely parallel the collaborative research process. The journey of one research team is described in relationship to these characteristics. The collaborative process includes strengths such as professional relationships, professional development, courageous…

  17. Primary Process Thinking in the Same Children at Two Developmental Levels

    Science.gov (United States)

    Rivard, Eliane; Dudek, Stephanie Z.

    1977-01-01

    Analysis of primary process thinking of the same children at kindergarten level and at grade four revealed that amount of primary process thinking was relatively constant with development, contrary to predictions based on psychoanalytic theory. However, drive related ideation increased and formal deviations of thought decreased in quality and type…

  18. Behavior of an Almost Semicontinuous Poisson Process on a Markov Chain Upon Attainment of A Level

    CERN Document Server

    Karnaukh, Ievgen

    2011-01-01

    We consider the almost semi-continuous processes defined on a finite Markov chain. The representation of the moment generating functions for the absolute maximum after achievement positive level and for the recovery time are obtained. Modified processes with two-step rate of negative jumps are investigated.

  19. West Valley demonstration project: alternative processes for solidifying the high-level wastes

    Energy Technology Data Exchange (ETDEWEB)

    Holton, L.K.; Larson, D.E.; Partain, W.L.; Treat, R.L.

    1981-10-01

    In 1980, the US Department of Energy (DOE) established the West Valley Solidification Project as the result of legislation passed by the US Congress. The purpose of this project was to carry out a high level nuclear waste management demonstration project at the Western New York Nuclear Service Center in West Valley, New York. The DOE authorized the Pacific Northwest Laboratory (PNL), which is operated by Battelle Memorial Institute, to assess alternative processes for treatment and solidification of the WNYNSC high-level wastes. The Process Alternatives Study is the suject of this report. Two pretreatment approaches and several waste form processes were selected for evaluation in this study. The two waste treatment approaches were the salt/sludge separation process and the combined waste process. Both terminal and interim waste form processes were studied.

  20. Paving the Way to Understand Autoantibody-Mediated Epilepsy on the Molecular Level.

    Science.gov (United States)

    Seebohm, Guiscard; Piccini, Ilaria; Strutz-Seebohm, Nathalie

    2015-01-01

    Correct function of neuronal networks is enabled by a delicate interplay among neurons communicating with each other. One of the keys is the communication at chemical synapses where neurotransmitters like glutamate, GABA, and glycine enable signal transfer over the synaptic cleft. Thereby, the neurotransmitters are released from the presynapse and bind as ligands to specific receptors at the postsynaptic side to allow for modulation of the postsynaptic membrane potentials. The postsynaptic electrical signal, which is highly modulated by voltage-gated ion channels, spreads over the dendritic tree and is thus integrated to allow for generation of action potentials at the axon hillock. This concert of receptors and voltage-gated ion channels depends on correct function of all its components. Misfunction of receptors and/or voltage-gated potassium channels (VGKC) leads to diverse adverse effects in patients. Such malfunctions can be the result of inherited genetic alterations or pharmacological side effects by drugs. Recently, autoantibodies targeting receptor or channel complexes like NMDAR, AMPAR, GABA-receptors, glycine receptors, LGI1 or CASPR2 (previously termed as VGKC-complex antibodies) have been discovered. The presence of specific autoantibodies against these targets associates with severe forms of antibody-mediated encephalitis. Understanding the molecular details of autoantibody actions on receptor and VGKC complexes is highly desirable and may open the path to develop specific therapies to treat humoral autoimmune encephalitis. Here, we summarize the current knowledge and discuss technical approaches to fill the gap of knowledge. These techniques include electrophysiology, biochemical approaches for epitope mapping, and in silico modeling to simulate molecular interactions between autoantibody and its molecular target.

  1. Paving the way to understand humoral autoantibody epilepsy on the molecular level

    Directory of Open Access Journals (Sweden)

    Guiscard eSeebohm

    2015-07-01

    Full Text Available Correct function of neuronal networks is enabled by a delicate interplay among neurons communicating with each other. One of the keys is the communication at chemical synapses where neurotransmitters like glutamate, GABA and glycine enable signal transfer over the synaptic cleft. Thereby, the neurotransmitters are released from the presynapse and bind as ligands to specific receptors at the postsynaptic side to allow for modulation of the postsynaptic membrane potentials. The postsynaptic electrical signal, which is highly modulated by voltage gated ion channels, spreads over the dendritic tree and is thus integrated to allow for generation of action potentials at the axon hillock. This concert of receptors and voltage gated ion channels depends on correct function of all its components. Misfunction of receptors and/or voltage-gated potassium channels (VGKC leads to diverse adverse effects in patients. Such malfunctions can be the result of inherited genetic alterations or pharmacological side effects by drugs. Recently, auto-antibodies targeting receptor or channel complexes like NMDAR, AMPAR, GABA-receptors, glycine-receptors, LGI1 or CASPR2 (previously termed VGKC-complex antibodies have been discovered. The presence of specific auto-antibodies against these targets associates with severe forms of antibody-mediated encephalitis. Understanding the molecular details of auto-antibody actions on receptor and VGKC complexes is highly desirable and may open the path to develop specific therapies to treat humoral autoimmune encephalitis. Here, we summarize the current knowledge and discuss technical approaches to fill the gap of knowledge. These techniques include electrophysiology, biochemical approaches for epitope mapping and in silico modeling to simulate molecular interactions between autoantibody and its molecular target.

  2. Process description and plant design for preparing ceramic high-level waste forms

    International Nuclear Information System (INIS)

    The ceramics process flow diagram has been simplified and upgraded to utilize only two major processing steps - fluid-bed calcination and hot isostatic press consolidating. Full-scale fluid-bed calcination has been used at INEL to calcine high-level waste for 18 y; and a second-generation calciner, a fully remotely operated and maintained calciner that meets ALARA guidelines, started calcining high-level waste in 1982. Full-scale hot isostatic consolidation has been used by DOE and commercial enterprises to consolidate radioactive components and to encapsulate spent fuel elements for several years. With further development aimed at process integration and parametric optimization, the operating knowledge of full-scale demonstration of the key process steps should be rapidly adaptable to scale-up of the ceramic process to full plant size. Process flowsheets used to prepare ceramic and glass waste forms from defense and commercial high-level liquid waste are described. Preliminary layouts of process flow diagrams in a high-level processing canyon were prepared and used to estimate the preliminary cost of the plant to fabricate both waste forms. The estimated costs for using both options were compared for total waste management costs of SRP high-level liquid waste. Using our design, for both the ceramic and glass plant, capital and operating costs are essentially the same for both defense and commercial wastes, but total waste management costs are calculated to be significantly less for defense wastes using the ceramic option. It is concluded from this and other studies that the ceramic form may offer important advantages over glass in leach resistance, waste loading, density, and process flexibility. Preliminary economic calculations indicate that ceramics must be considered a leading candidate for the form to immobilize high-level wastes

  3. Process description and plant design for preparing ceramic high-level waste forms

    Energy Technology Data Exchange (ETDEWEB)

    Grantham, L.F.; McKisson, R.L.; Guon, J.; Flintoff, J.F.; McKenzie, D.E.

    1983-02-25

    The ceramics process flow diagram has been simplified and upgraded to utilize only two major processing steps - fluid-bed calcination and hot isostatic press consolidating. Full-scale fluid-bed calcination has been used at INEL to calcine high-level waste for 18 y; and a second-generation calciner, a fully remotely operated and maintained calciner that meets ALARA guidelines, started calcining high-level waste in 1982. Full-scale hot isostatic consolidation has been used by DOE and commercial enterprises to consolidate radioactive components and to encapsulate spent fuel elements for several years. With further development aimed at process integration and parametric optimization, the operating knowledge of full-scale demonstration of the key process steps should be rapidly adaptable to scale-up of the ceramic process to full plant size. Process flowsheets used to prepare ceramic and glass waste forms from defense and commercial high-level liquid waste are described. Preliminary layouts of process flow diagrams in a high-level processing canyon were prepared and used to estimate the preliminary cost of the plant to fabricate both waste forms. The estimated costs for using both options were compared for total waste management costs of SRP high-level liquid waste. Using our design, for both the ceramic and glass plant, capital and operating costs are essentially the same for both defense and commercial wastes, but total waste management costs are calculated to be significantly less for defense wastes using the ceramic option. It is concluded from this and other studies that the ceramic form may offer important advantages over glass in leach resistance, waste loading, density, and process flexibility. Preliminary economic calculations indicate that ceramics must be considered a leading candidate for the form to immobilize high-level wastes.

  4. ToF-SIMS imaging of molecular-level alteration mechanisms in Le Bonheur de vivre by Henri Matisse

    Energy Technology Data Exchange (ETDEWEB)

    Voras, Zachary E.; Wiggins, Marcie B.; Beebe, Thomas P. [University of Delaware, Department of Chemistry and Biochemistry, Newark, DE (United States); University of Delaware, UD Surface Analysis Facility, Newark, DE (United States); DeGhetaldi, Kristin [University of Delaware, Department of Art Conservation, Newark, DE (United States); Winterthur-University of Delaware Program in Art Conservation, Winterthur, DE (United States); Buckley, Barbara [The Barnes Foundation, Department of Conservation, Philadelphia, PA (United States); Baade, Brian [University of Delaware, Department of Art Conservation, Newark, DE (United States); Mass, Jennifer L. [Winterthur Museum, Scientific Research and Analysis Laboratory, Conservation Department, Winterthur, DE (United States)

    2015-11-15

    Time-of-flight secondary ion mass spectrometry (ToF-SIMS) has recently been shown to be a valuable tool for cultural heritage studies, especially when used in conjunction with established analytical techniques in the field. The ability of ToF-SIMS to simultaneously image inorganic and organic species within a paint cross section at micrometer-level spatial resolution makes it a uniquely qualified analytical technique to aid in further understanding the processes of pigment and binder alteration, as well as pigment-binder interactions. In this study, ToF-SIMS was used to detect and image both molecular and elemental species related to CdS pigment and binding medium alteration on the painting Le Bonheur de vivre (1905-1906, The Barnes Foundation) by Henri Matisse. Three categories of inorganic and organic components were found throughout Le Bonheur de vivre and co-localized in cross-sectional samples using high spatial resolution ToF-SIMS analysis: (1) species relating to the preparation and photo-induced oxidation of CdS yellow pigments (2) varying amounts of long-chain fatty acids present in both the paint and primary ground layer and (3) specific amino acid fragments, possibly relating to the painting's complex restoration history. ToF-SIMS's ability to discern both organic and inorganic species via cross-sectional imaging was used to compare samples collected from Le Bonheur de vivre to artificially aged reference paints in an effort to gather mechanistic information relating to alteration processes that have been previously explored using μXANES, SR-μXRF, SEM-EDX, and SR-FTIR. The relatively high sensitivity offered by ToF-SIMS imaging coupled to the high spatial resolution allowed for the positive identification of degradation products (such as cadmium oxalate) in specific paint regions that have before been unobserved. The imaging of organic materials has provided an insight into the extent of destruction of the original binding medium, as well as

  5. Glucocorticoid-like effects of antihepatocarcinogen Rotenone are mediated via enhanced serum corticosterone levels: Molecular Fitting and Receptor Activation Studies

    Directory of Open Access Journals (Sweden)

    Youssef Jihan

    2003-02-01

    Full Text Available Abstract Background Recent studies suggest that rotenone alters cell signal transduction pathways in a manner similar to glucocorticoids. Histological and biochemical markers of glucocorticoid effects in vivo, evaluated in our laboratories, provide further evidence for similarities in the activity of glucocorticoids and rotenone. The purpose of this study was to investigate the mechanism by which rotenone produces glucocorticoid-like effects. Methods Male B6C3F1 mice were treated for 7 days with rotenone (600 ppm in diet, the glucocorticoid antagonist RU486 (2 mg/kg/day, ip, corticosterone (2 mg/kg/day, ip, or both rotenone and RU 486. Control mice received drug-free diet and the vehicle (corn oil, ip. Following preservation in 10% neutral buffered formalin, tissues were embedded in paraffin. Sections were stained with hematoxylin, eosin, and were examined by light microscopy. Tissue sections were processed for in situ enzymatic end labeling of 3'-hydroxy-DNA strand breaks, a measure of apoptosis. Corticosterone was quantified in sera, using a solid phase radioimmunoassay kit. Cells (cell line 1470.2 derived from C127 mouse mammary adenocarcinoma cells were transiently transfected with 5 μg of pLTRLuc and 1 μg of β-Galactosidase expression vectors using a BTX square-wave pulser at 155 V, 4 pulses (40 ms each. Cells were then treated with dexamethasone, rotenone, or a mixture of both for 6 hr, harvested and assayed for luciferase and β-Galactosidase activity. Using Root Mean Square (RMS fit analysis (Alchemy™, Tripose, Inc., St Louis, MO, we assessed possible structural similarities between rotenone and corticosterone, dehydrocorticosterone, glucocorticoid antagonists ZK 98.299, and RU 486. RMS fit was calculated by selecting three atoms in each of the molecules, followed by calculating the distance between these atoms. An RMS value of zero between two molecules indicates identical molecular characteristics. A positive value suggests

  6. Selected materials of the international workshop on radiation risk and its origin at molecular and cellular level

    International Nuclear Information System (INIS)

    The workshop ''International Workshop on Radiation Risk and its Origin at Molecular and Cellular Level'' was held at The Tokai Research Establishment, Japan Atomic Energy Research Institute, on the 6th and 7th of February 2003. The Laboratory of Radiation Risk Analysis of JAERI organized it. This international workshop attracted scientists from several different scientific areas, including radiation physics, radiation biology, molecular biology, crystallography of biomolecules, modeling and bio-informatics. Several foreign and domestic keynote speakers addresses the very fundamental areas of radiation risk and tried to establish a link between the fundamental studies at the molecular and cellular level and radiation damages at the organism. The symposium consisted of 13 oral lectures, 10 poster presentations and panel discussion. The 108 participants attended the workshop. This publication comprises of proceedings of oral and poster presentations where available. For the rest of contributions the abstracts or/and selections of presentation materials are shown instead. The 5 papers are indexed individually. (J.P.N.)

  7. Tank waste remediation system phase I high-level waste feed processability assessment report

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, S.L.; Stegen, G.E., Westinghouse Hanford

    1996-08-01

    This report evaluates the effects of feed composition on the Phase I high-level waste immobilization process and interim storage facility requirements for the high-level waste glass.Several different Phase I staging (retrieval, blending, and pretreatment) scenarios were used to generate example feed compositions for glass formulations, testing, and glass sensitivity analysis. Glass models and data form laboratory glass studies were used to estimate achievable waste loading and corresponding glass volumes for various Phase I feeds. Key issues related to feed process ability, feed composition, uncertainty, and immobilization process technology are identified for future consideration in other tank waste disposal program activities.

  8. Molecular reordering processes on ice (0001) surfaces from long timescale simulations

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, Andreas, E-mail: andped10@gmail.com [Faculty of Physical Sciences and Science Institute, University of Iceland, VR-III, 107 Reykjavík (Iceland); Integrated Systems Laboratory, ETH Zurich, 8092 Zurich (Switzerland); Wikfeldt, Kjartan T. [Science Institute, University of Iceland, VR-III, 107 Reykjavík (Iceland); NORDITA, AlbaNova University Center, S-10691 Stockholm (Sweden); Karssemeijer, Leendertjan; Cuppen, Herma [Radboud University Nijmegen, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Jónsson, Hannes [Faculty of Physical Sciences and Science Institute, University of Iceland, VR-III, 107 Reykjavík (Iceland); Department of Applied Physics, Aalto University, Espoo FI-00076 (Finland)

    2014-12-21

    We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The simulations are based on a force field for flexible molecules and span a time interval of up to 50 μs at a temperature of 100 K, which represents a lower bound to the temperature range of earth's atmosphere. Additional calculations using both density functional theory and an ab initio based polarizable potential function are performed to test and refine the force field predictions. Several distinct processes are found to occur readily even at this low temperature, including concerted reorientation (flipping) of neighboring surface molecules, which changes the pattern of dangling H-atoms, and the formation of interstitial defects by the downwards motion of upper-bilayer molecules. On the proton-disordered surface, one major surface roughening process is observed that significantly disrupts the crystalline structure. Despite much longer simulation time, such roughening processes are not observed on the highly ordered Fletcher surface which is energetically more stable because of smaller repulsive interaction between neighboring dangling H-atoms. However, a more localized process takes place on the Fletcher surface involving a surface molecule transiently leaving its lattice site. The flipping process provides a facile pathway of increasing proton-order and stabilizing the surface, supporting a predominantly Fletcher-like ordering of low-temperature ice surfaces. Our simulations also show that eventual proton-disordered patches on the surface may induce significant local reconstructions. Further, a subset of the molecules on the Fletcher surface are susceptible to forming interstitial defects which might provide active sites for various chemical reactions in the atmosphere.

  9. SILVER NANOPARTICLES AND EXPERESSION OF MOLECULAR MARKERS IN LYMPHOCYTE ACTIVATION AND MARKER OF AUTOIMMUNE PROCESSES IN PERIPHERAL BLOOD OF PATIENTS WITH VIRAL CORNEAL PATHOLOGY

    Directory of Open Access Journals (Sweden)

    Ulyanov V.A.

    2015-08-01

    Full Text Available The influence of the nanoparticles of silver on the expression of molecular markers activation of lymphoid cells CD7+, CD25+, CD38+, CD45+, CD54+, CD95+, CD150+ and CD5+ – marker of the autoimmune process, as well as on phagocytic activity of neutrophils in patients with viral pathologies of the cornea was studied in vitro. In the Laboratory of Immunology, SI Institute of Eye Diseases and Tissue Therapy NAMS of Ukraine was developed technique of cultivation of peripheral blood lymphocytes with immunomodulation drugs, followed by determination of changes in the level of expression of molecular markers of lymphocyte activation. Assessment of the level of expression of molecular markers of activation of peripheral blood lymphocytes was performed method using a panel of monoclonal antibodies, CD5+, CD7+, CD25+, CD38+, CD45+, CD54+, CD95+ and CD 150+. The study was conducted in vitro with the peripheral lymphocytes the blood of 23 patients of viral pathology of the cornea. Our studies of the effects of nanosilver particles in vitro on the state of expression of molecular markers of activation of peripheral blood lymphocytes and phagocytic activity of neutrophils in patients with viral corneal pathology, showed a significant increase in the level of expression of the CD7+, CD25+, CD45+ and phagocytic activity of neutrophils after application silver nanoparticles.

  10. The impact of educational level on performance on auditory processing tests

    Directory of Open Access Journals (Sweden)

    Cristina F.B. Murphy

    2016-03-01

    Full Text Available Research has demonstrated that a higher level of education is associated with better performance on cognitive tests among middle-aged and elderly people. However, the effects of education on auditory processing skills have not yet been evaluated. Previous demonstrations of sensory-cognitive interactions in the aging process indicate the potential importance of this topic. Therefore, the primary purpose of this study was to investigate the performance of middle-aged and elderly people with different levels of formal education on auditory processing tests. A total of 177 adults with no evidence of cognitive, psychological or neurological conditions took part in the research. The participants completed a series of auditory assessments, including dichotic digit, frequency pattern and speech-in-noise tests. A working memory test was also performed to investigate the extent to which auditory processing and cognitive performance were associated. The results demonstrated positive but weak correlations between years of schooling and performance on all of the tests applied. The factor years of schooling was also one of the best predictors of frequency pattern and speech-in-noise test performance. Additionally, performance on the working memory, frequency pattern and dichotic digit tests was also correlated, suggesting that the influence of educational level on auditory processing performance might be associated with the cognitive demand of the auditory processing tests rather than auditory sensory aspects itself. Longitudinal research is required to investigate the causal relationship between educational level and auditory processing skills.

  11. Dynamics of cooperative emissions in a cascade three-level molecular system driven by an ultrashort laser pulse

    Institute of Scientific and Technical Information of China (English)

    Liu Ji-Cai; Wang Chun-Xin; Gel'mukhanov Faris; Wang Chuan-Kui

    2008-01-01

    This paper investigates the dynamics of cooperative emissions in a cascade three-level system driven by an ultrashort laser pulse by solving numerically the full-wave Maxwell-Bloeh equations.The 4,4'-bis(dimethylamino) stilbene molecule is used as the model molecule because of its strong two-photon absorption property.The two-colour cooperative emissions are studied as functions of molecular number density and dephasing rate of the dipole coherence.The propagation effects on the evolution of the cooperative radiations are also taken into account.The cooperative radiations are enhanced for large number density of the molecule,while the fast dephasing of the dipole coherence reduces the intensity of the cooperative radiations and delays the emission times or even inhibits the formation of the emissions.The delay time of the radiation decreases with the increase of the molecular number density and the propagation distance.

  12. Coexistence of spinodal instability and thermal nucleation in thin-film rupture:Insights from molecular levels

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Trung D [ORNL; Fuentes-Cabrera, Miguel A [ORNL; Fowlkes, Jason Davidson [ORNL; Rack, Philip D [ORNL

    2014-01-01

    Despite extensive investigation using hydrodynamic models and experiments over the past decades, there remain open questions regarding the origin of the initial rupture of thin liquid films. One of the reasons that makes it difficult to identify the rupture origin is the coexistence of two dewettingmechanisms, namely, thermal nucleation and spinodal instability, as observed in many experimental studies. Using a coarse-grained model and large-scale molecular dynamics simulations, we are able to characterize the very early stage of dewetting in nanometer-thick liquid-metal films wetting a solid substrate. We observe the features characteristic of both spinodal instability and thermal nucleation in the spontaneously dewetting films and show that these two macroscopic mechanisms share a common origin at molecular levels.

  13. Molecular simulation evidence for processive motion of Trichoderma reesei Cel7A during cellulose depolymerization

    Science.gov (United States)

    Zhao, Xiongce; Rignall, Tauna R.; McCabe, Clare; Adney, William S.; Himmel, Michael E.

    2008-07-01

    We present free energy calculations for the Trichoderma reesei Cel7A (cellobiohydrolase I) linker peptide from molecular dynamics simulations directed towards understanding the linker role in cellulose hydrolysis. The calculations predict an energy storage mechanism of the linker under stretching/compression that is consistent with processive depolymerization. The linker exhibits two stable states at lengths of 2.5 nm and 5.5 nm during extension/compression, with a free energy difference of 10.5 kcal/mol between the two states separated by an energy barrier. The switching between stable states supports the hypothesis that the linker peptide has the capacity to store energy in a manner similar to a spring.

  14. Electron spin resonance studies on reduction process of nitroxyl spin radicals used in molecular imaging

    Energy Technology Data Exchange (ETDEWEB)

    Dhas, M. Kumara; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com [Department of Physics, NMSSVN College, Nagamalai, Madurai-625019, Tamilnadu (India); Jawahar, A. [Department of Chemistry, NMSSVN College, Nagamalai, Madurai-625019, Tamilnadu (India)

    2014-04-24

    The Electron spin resonance studies on the reduction process of nitroxyl spin probes were carried out for 1mM {sup 14}N labeled nitroxyl radicals in pure water and 1 mM concentration of ascorbic acid as a function of time. The electron spin resonance parameters such as signal intensity ratio, line width, g-value, hyperfine coupling constant and rotational correlation time were determined. The half life time was estimated for 1mM {sup 14}N labeled nitroxyl radicals in 1 mM concentration of ascorbic acid. The ESR study reveals that the TEMPONE has narrowest line width and fast tumbling motion compared with TEMPO and TEMPOL. From the results, TEMPONE has long half life time and high stability compared with TEMPO and TEMPOL radical. Therefore, this study reveals that the TEMPONE radical can act as a good redox sensitive spin probe for molecular imaging.

  15. Ionothermal synthesis process for aluminophosphate molecular sieves in the mixed water/ionic liquid system.

    Science.gov (United States)

    Zhao, Zhenchao; Zhang, Weiping; Xu, Renshun; Han, Xiuwen; Tian, Zhijian; Bao, Xinhe

    2012-01-21

    The synthesis process of aluminophosphate AlPO(4)-11 molecular sieve in the mixed water/1-butyl- 3-methylimidazolium bromide ([bmim]Br) ionic liquid was investigated by XRD, multinuclear solid-state NMR, scanning electron microscopy (SEM) and X-ray energy dispersive spectroscopy (EDS). It was observed that a tablet phase, named SIZ-2, was formed at the early stage of crystallization. During crystallization metastable SIZ-2 with an incompletely condensed framework phosphorus disappeared gradually, and the phosphorous species became fully condensed through hydroxyl reaction with tetrahedral aluminum to form thermodynamically stable AlPO(4)-11 in the final product. It was found that [bmim]Br, acting as the structure-directing agent, was occluded into the AlPO(4)-11 channel.

  16. Electron spin resonance studies on reduction process of nitroxyl spin radicals used in molecular imaging

    International Nuclear Information System (INIS)

    The Electron spin resonance studies on the reduction process of nitroxyl spin probes were carried out for 1mM 14N labeled nitroxyl radicals in pure water and 1 mM concentration of ascorbic acid as a function of time. The electron spin resonance parameters such as signal intensity ratio, line width, g-value, hyperfine coupling constant and rotational correlation time were determined. The half life time was estimated for 1mM 14N labeled nitroxyl radicals in 1 mM concentration of ascorbic acid. The ESR study reveals that the TEMPONE has narrowest line width and fast tumbling motion compared with TEMPO and TEMPOL. From the results, TEMPONE has long half life time and high stability compared with TEMPO and TEMPOL radical. Therefore, this study reveals that the TEMPONE radical can act as a good redox sensitive spin probe for molecular imaging

  17. RECENT PROCESS AND EQUIPMENT IMPROVEMENTS TO INCREASE HIGH LEVEL WASTE THROUGHPUT AT THE DEFENSE WASTE PROCESSING FACILITY

    Energy Technology Data Exchange (ETDEWEB)

    Odriscoll, R; Allan Barnes, A; Jim Coleman, J; Timothy Glover, T; Robert Hopkins, R; Dan Iverson, D; Jeff Leita, J

    2008-01-15

    The Savannah River Site's (SRS) Defense Waste Processing Facility (DWPF) began stabilizing high level waste (HLW) in a glass matrix in 1996. Over the past few years, there have been several process and equipment improvements at the DWPF to increase the rate at which the high level waste can be stabilized. These improvements have either directly increased waste processing rates or have desensitized the process to upsets, thereby minimizing downtime and increasing production. Improvements due to optimization of waste throughput with increased HLW loading of the glass resulted in a 6% waste throughput increase based upon operational efficiencies. Improvements in canister production include the pour spout heated bellows liner (5%), glass surge (siphon) protection software (2%), melter feed pump software logic change to prevent spurious interlocks of the feed pump with subsequent dilution of feed stock (2%) and optimization of the steam atomized scrubber (SAS) operation to minimize downtime (3%) for a total increase in canister production of 12%. A number of process recovery efforts have allowed continued operation. These include the off gas system pluggage and restoration, slurry mix evaporator (SME) tank repair and replacement, remote cleaning of melter top head center nozzle, remote melter internal inspection, SAS pump J-Tube recovery, inadvertent pour scenario resolutions, dome heater transformer bus bar cooling water leak repair and new Infra-red camera for determination of glass height in the canister are discussed.

  18. Shocks in dense clouds. IV. Effects of grain-grain processing on molecular line emission

    CERN Document Server

    Anderl, S; Forêts, G Pineau des; Flower, D R

    2014-01-01

    Grain-grain processing has been shown to be an indispensable ingredient of shock modelling in high density environments. For densities higher than \\sim10^5 cm-3, shattering becomes a self-enhanced process that imposes severe chemical and dynamical consequences on the shock characteristics. Shattering is accompanied by the vaporization of grains, which can directly release SiO to the gas phase. Given that SiO rotational line radiation is used as a major tracer of shocks in dense clouds, it is crucial to understand the influence of vaporization on SiO line emission. We have developed a recipe for implementing the effects of shattering and vaporization into a 2-fluid shock model, resulting in a reduction of computation time by a factor \\sim100 compared to a multi-fluid modelling approach. This implementation was combined with an LVG-based modelling of molecular line radiation transport. Using this model we calculated grids of shock models to explore the consequences of different dust-processing scenarios. Grain-...

  19. The Biosphere as a Living System. On Peculiarities of the Evolutionary Process on the Biosphere Level

    Directory of Open Access Journals (Sweden)

    Alexej Yablokov

    2016-10-01

    Full Text Available The main purpose of this second essay the “biospherology” is to streamline and formalize the existing knowledge about the biosphere, to develop the theoretical basis of the theory of evolution of the biosphere. Despite the vast amount of research on ways of origin and development of life, yet there is no generally accepted theory of evolution of life on Earth, which would not only contain the phenomenology of this process, but also an understanding of the mechanism of functioning of the biosphere as a self-regulating living organism. In the first essay, the necessity of such an understanding to preserve life-supporting functions of the biosphere under increasing anthropogenic pressure. As solution it has been proposed in the form of transition to the managed (controlled evolution of the biosphere – to process of maintenance of life-supporting ability of the biosphere by management of Humankind activity. This essay is an attempt to create a consistent picture of the structure and functioning of the Earth life, the main achievements of the evolution of life, led to the almost completely closed (to the Anthropocene self-sustaining biosphere cycling of substance and energy, the growth of "sum of life" and evolve the social form of matter from biological one. The proposed view of the multidimensional picture of life on Earth consists of the determination of necessary and sufficient properties of a life matter, formulate functioning principles of the life, and determind of the different levels of organization of life. Among the main features of living: discreetness, integritiness, self-reproducibility, dissymmetriness, cooperativeness, mortality, orderness, energy saturation, informational content. Among the main principles of the functioning of the life: the unity of the biological structure (phenotype and the program for its construction (genotype, transmitted in generations; matrix way of transmission of the programs of development

  20. Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?

    CERN Document Server

    Kolb, Brian; 10.1142/S1793984412300063

    2012-01-01

    Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large, weakly bound systems, starting from classical simulations and reaching to quantum chemistry and density functional theory. We sketch their underlying frameworks and investigate their strengths and weaknesses when applied to potentially large biomolecules. In particular, density functional theory---a framework that can treat thousands of atoms on firm theoretical ground---can now accurately describe systems dominated by weak van der Waals interactions. This newfound ability has rekindled interest in using this tried-and-true approach to investigate biological systems of real importance. In this review, we focus on some new methods within density functional theory that allow for accurate inclusion of the weak interactions that dominate binding in biological macromolecules. Recent ...

  1. Tannin signatures of barks, needles, leaves, cones, and wood at the molecular level

    Science.gov (United States)

    Hernes, Peter J.; Hedges, John I.

    2004-03-01

    We analyzed 117 tissues from 77 different plant species for molecular tannin. Tannin was measured in 89 tissues (as high as 10.5 wt.% total tannin), including procyanidin (PC) tannin in 88 tissues, prodelphinidin (PD) tannin in 50, and propelargonidin (PP) tannin in 24. In addition to tannin, several flavones, flavanones, and triterpenoids were measured, the latter which yielded as much as 4.5 wt.%. Compositions varied considerably between species, including several that yielded comparatively rare tannin or triterpenoids. Conifer needles were distinguished by high yields of PD tannin overall and relative to PC tannin. Dicotyledon leaves were characterized by the presence of flavones and triterpenoids. Barks were marked by flavanones and tetracosanoic acid. Based on these trends, relationships that could be useful as geochemical parameters were developed for distinguishing needles, leaves, and barks as possible components of litter, soil, or sedimentary mixtures.

  2. Vibrational spectroscopy to support the link between rheology and continuous twin-screw melt granulation on molecular level: A case study.

    Science.gov (United States)

    Monteyne, Tinne; Heeze, Liza; Oldörp, Klaus; Vervaet, Chris; Remon, Jean-Paul; De Beer, Thomas

    2016-06-01

    Twin screw hot melt granulation (TSHMG) is an innovative and continuous drug formulation process allowing granulation of moisture sensitive drugs. However, due to the lack of experience and in-depth process understanding, this technique is not yet widely used. During the TSHMG process, the microstructure of the granules is generated and modified and strongly depends on the flow behavior of the material. Hence, rheology might be a suitable tool to simulate and examine this process. However, chemical interactions of the material are influencing the physical properties leading to the microstructure. In this research project it is spectroscopically investigated whether the heat applied in a rheometer induces the same molecular effects as these occurring during TSHMG of the model formulation caffeine anhydrous/Soluplus®. Hence, it is evaluated whether rheology can be used as a simulation tool to improve the understanding of the material behavior at molecular level during continuous melt granulation. Therefore, in-line Raman spectroscopy is executed during TSHMG and in situ Fourier Transform Infra-red (FTIR) during oscillatory rheological experiments. The results from the in-line Raman monitoring revealed polymorph transition of caffeine anhydrous during twin screw melt granulation with Soluplus® which is stimulated depending on the binder concentration and/or granulation temperature. A correlation was seen between the FTIR spectra obtained during the rheological temperature ramp and the in-line collected Raman spectra during the melt granulation runs. The polymorphic conversion of caffeine anhydrous could be detected in the same temperature range with both techniques, proving the comparability of plate-plate rheometry and hot melt granulation (HMG) for this case with the used parameter settings. Process simulation using rheology combined with in situ FTIR seems a promising approach to increase process understanding and to facilitate binder and parameter selection for

  3. Probing the organic-mineral interface at the molecular level in model biominerals.

    Science.gov (United States)

    Metzler, Rebecca A; Kim, Il Won; Delak, Katya; Evans, John Spencer; Zhou, Dong; Beniash, Elia; Wilt, Fred; Abrecht, Mike; Chiou, Jau-Wern; Guo, Jinghua; Coppersmith, Susan N; Gilbert, P U P A

    2008-03-18

    It is widely known that macromolecules, such as proteins, can control the nucleation and growth of inorganic solids in biomineralizing organisms. However, what is not known are the complementary molecular interactions, organization, and rearrangements that occur when proteins interact with inorganic solids during the formation of biominerals. The organic-mineral interface (OMI) is expected to be the site for these phenomena, and is therefore extraordinarily interesting to investigate. In this report, we employ X-ray absorption near edge (XANES) spectromicroscopy to investigate the electronic structure of both calcium carbonate mineral crystals and polypeptides, and detect changing bonds at the OMI during crystal growth in the presence of polypeptides. We acquired XANES spectra from calcium carbonate crystals grown in the presence of three mollusk nacre-associated polypeptides (AP7N, AP24N, n16N) and in the presence of a sea urchin spicule matrix protein, LSM34. All these model biominerals gave similar results, including the disruption of CO bonds in calcite and enhancement of the peaks associated with C-H bonds and C-O bonds in peptides, indicating ordering of the amino acid side chains in the mineral-associated polypeptides and carboxylate binding. This is the first evidence of the mutual effect of calcite on peptide chain and peptide chain on calcite during biomineralization. We also show that these changes do not occur when Asp and Glu are replaced in the n16N sequence with Asn and Gln, respectively, demonstrating that carboxyl groups in Asp and Glu do participate in polypeptide-mineral molecular associations.

  4. A non-Markov ratchet model of molecular motors: processive movement of single-headed kinesin KIF1A

    Institute of Scientific and Technical Information of China (English)

    Xie Ping; Dou Shuo-Xing; Wang Peng-Ye

    2006-01-01

    A fluctuating ratchet model of non-Markov process is presented to describe the processive movement of molecular motors of single-headed kinesin KIF1A, where the fluctuation perturbation to the local potential is introduced and the detailed ATPase pathway of the motor is included. The theoretical results show good quantitative agreement with the previous experimental ones.

  5. Molecular basis of processing-induced changes in protein structure in relation to intestinal digestion in yellow and green type pea (Pisum sativum L.): A molecular spectroscopic analysis.

    Science.gov (United States)

    Yu, Gloria Qingyu; Warkentin, Tom; Niu, Zhiyuan; Khan, Nazir A; Yu, Peiqiang

    2015-12-01

    The objectives of this study were (1) to quantify the protein inherent molecular structural features of green cotyledon (CDC Striker) and yellow cotyledon (CDC Meadow) pea (Pisum sativum L.) seeds using molecular spectroscopic technique (FT/IR-ATR); (2) measure the denaturation of protein molecular makeup in the two types of pea during dry roasting (120°C for 60 min), autoclaving (120°C for 60 min) or microwaving (for 5 min); and (3) correlate the heat-induced changes in protein molecular makeup to the corresponding changes in protein digestibility determined using modified three-step in vitro procedure. Compared with yellow-type, the green-type peas had higher (Pyellow-type, the green-type peas had lower (Pyellow (r=0.81) pea-types. However, across the pea types the correlation was not significant. Principal component and hierarchical cluster analyses on the entire spectral data from the amide region (ca. 1727-1480 cm(-1)) were able to visualize and discriminate the structural difference between pea varieties and processing treatments. This study shows that the molecular spectroscopy can be used as a rapid tool to screen the protein value of raw and heat-treated peas. PMID:26188704

  6. Molecular basis of processing-induced changes in protein structure in relation to intestinal digestion in yellow and green type pea (Pisum sativum L.): A molecular spectroscopic analysis.

    Science.gov (United States)

    Yu, Gloria Qingyu; Warkentin, Tom; Niu, Zhiyuan; Khan, Nazir A; Yu, Peiqiang

    2015-12-01

    The objectives of this study were (1) to quantify the protein inherent molecular structural features of green cotyledon (CDC Striker) and yellow cotyledon (CDC Meadow) pea (Pisum sativum L.) seeds using molecular spectroscopic technique (FT/IR-ATR); (2) measure the denaturation of protein molecular makeup in the two types of pea during dry roasting (120°C for 60 min), autoclaving (120°C for 60 min) or microwaving (for 5 min); and (3) correlate the heat-induced changes in protein molecular makeup to the corresponding changes in protein digestibility determined using modified three-step in vitro procedure. Compared with yellow-type, the green-type peas had higher (Ppeas had lower (Ppea-types. However, across the pea types the correlation was not significant. Principal component and hierarchical cluster analyses on the entire spectral data from the amide region (ca. 1727-1480 cm(-1)) were able to visualize and discriminate the structural difference between pea varieties and processing treatments. This study shows that the molecular spectroscopy can be used as a rapid tool to screen the protein value of raw and heat-treated peas.

  7. Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, Eliezer Fernando [UNESP – Univ Estadual Paulista, POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Bauru, SP (Brazil); Lavarda, Francisco Carlos, E-mail: lavarda@fc.unesp.br [UNESP – Univ Estadual Paulista, POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Bauru, SP (Brazil); Faculdade de Ciências, UNESP – Univ Estadual Paulista, Departamento de Física, Av. Eng. Luiz Edmundo Carrijo Coube, 14-01, 17033-360 Bauru, SP (Brazil)

    2014-12-15

    An intensive search is underway for new materials to make more efficient organic solar cells through improvements in thin film morphology, transport properties, and adjustments to the energy of frontier electronic levels. The use of chemical modifications capable of modifying the electronic properties of materials already known is an interesting approach, as it can, in principle, provide a more adequate adjustment of the frontier electronic levels while preserving properties such as solubility. Based on this idea, we performed a theoretical study of poly(3-hexylthiophene) (P3HT) and 13 new derivatives obtained by substitution with electron acceptor and donor groups, in order to understand how the energy levels of the frontier orbitals are modified. The results show that it is possible to deduce the modification of the electronic levels in accordance with the substituent's acceptor/donor character. We also evaluated how the substituents influence the open circuit voltage and the exciton binding energy. - Highlights: • Prediction of P3HT derivatives properties for bulk-heterojunction solar cells. • Correlating substituent properties with electronic levels of P3HT derivatives. • Fluorinated P3HT improves open circuit voltage and stability.

  8. Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study

    Science.gov (United States)

    Yang, Ji-Hui; Shi, Lin; Wang, Lin-Wang; Wei, Su-Huai

    2016-02-01

    Non-radiative recombination plays an important role in the performance of optoelectronic semiconductor devices such as solar cells and light-emitting diodes. Most textbook examples assume that the recombination process occurs through a single defect level, where one electron and one hole are captured and recombined. Based on this simple picture, conventional wisdom is that only defect levels near the center of the bandgap can be effective recombination centers. Here, we present a new two-level recombination mechanism: first, one type of carrier is captured through a defect level forming a metastable state; then the local defect configuration rapidly changes to a stable state, where the other type of carrier is captured and recombined through another defect level. This novel mechanism is applied to the recombination center in CdTe. We show that this two-level process can significantly increase the recombination rate (by three orders of magnitude) in agreement with experiments. We expect that this two-level recombination process can exist in a wide range of semiconductors, so its effect should be carefully examined in characterizing optoelectronic materials.

  9. Mixing process by molecular diffusion and natural circulation of two component gases in a reversed U-shaped channel

    International Nuclear Information System (INIS)

    This study is to investigate an effect of natural convection (or natural circulation) on a mixing process by molecular diffusion in a reverse U-shaped channel consisting of two component gases. It is confirmed that these phenomena appear when the depressurization accident occurs in the very high temperature reactor (VHTR). The experiment has been performed regarding the combined phenomena of molecular diffusion and natural circulation in a two parallel vertical slots filled with two component gases. The experimental results show that the transport phenomena by the molecular diffusion are influenced by the natural circulation of the gas mixture in the reverse U-shaped channel. (author)

  10. Molecular-level understanding of the WGS and reverse WGS reactions on Rh through hierarchical multiscale approach

    OpenAIRE

    MAESTRI, Matteo; Reuter, Karsten

    2012-01-01

    Hierarchically combining semi-empirical methods and first-principles calculations we gain a novel and noteworthy picture of the molecular-level mechanisms that govern the water-gas-shift (WGS) and reverse water-gas-shift (r-WGS) reactions on Rh catalysts. Central to this picture is that the WGS and r-WGS follow two different dominant reaction mechanisms: WGS proceeds according to a carboxyl (COOH) mechanism, whereas r-WGS proceeds according to a redox (CO2 {\\to} CO + O) mechanism. The obtaine...

  11. High-level waste processing at the Savannah River Site: An update

    International Nuclear Information System (INIS)

    The Defense Waste Processing Facility (DWPF) at the Savannah River Site (SRS) in Aiken, SC mg began immobilizing high-level radioactive waste in borosilicate glass in 1996. Currently, the radioactive glass is being produced as a ''sludge-only'' composition by combining washed high-level waste sludge with glass frit. The glass is poured in stainless steel canisters which will eventually be disposed of in a permanent, geological repository. To date, DWPF has produced about 100 canisters of vitrified waste. Future processing operations will, be based on a ''coupled'' feed of washed high-level waste sludge, precipitated cesium, and glass frit. This paper provides an update of the processing activities completed to date, operational/flowsheet problems encountered, and programs underway to increase production rates

  12. Industrial noise level study in a wheat processing factory in ilorin, nigeria

    Science.gov (United States)

    Ibrahim, I.; Ajao, K. R.; Aremu, S. A.

    2016-05-01

    An industrial process such as wheat processing generates significant noise which can cause adverse effects on workers and the general public. This study assessed the noise level at a wheat processing mill in Ilorin, Nigeria. A portable digital sound level meter HD600 manufactured by Extech Inc., USA was used to determine the noise level around various machines, sections and offices in the factory at pre-determined distances. Subjective assessment was also mode using a World Health Organization (WHO) standard questionnaire to obtain information regarding noise ratings, effect of noise on personnel and noise preventive measures. The result of the study shows that the highest noise of 99.4 dBA was recorded at a pressure blower when compared to other machines. WHO Class-4 hearing protector is recommended for workers on the shop floor and room acoustics should be upgraded to absorb some sounds transmitted to offices.

  13. Molecular Level-Crossing and the Geometric Phase Effect from the Optical Hanle Perspective

    CERN Document Server

    Glenn, R

    2016-01-01

    Level-crossing spectroscopy involves lifting the degeneracy of an excited state and using the interference of two nearly degenerate levels to measure the excited state lifetime. Here we use the idea of interference between different pathways to study the momentum-dependent wave packet lifetime due an excited state level-crossing (conical intersection) in a molecule. Changes in population from the wave packet propagation are reflected in the detected fluorescence. We use a chirped pulse to control the wave packet momentum. Changing the chirp rate affects the transition to the lower state through the conical intersection. It also affects the interference of different pathways in the upper electronic state, due to the geometric phase acquired. Increasing the chirp rate decreases the coherence of the wave packet in the upper electronic state. This suggests that there is a finite momentum dependent lifetime of the wave packet through the level-crossing as function of chirp. We dub this lifetime the wave packet mom...

  14. Fermi level alignment in molecular nanojunctions and its relation to charge transfer

    DEFF Research Database (Denmark)

    Stadler, Robert; Jacobsen, Karsten Wedel

    2006-01-01

    by orders of magnitude. We present a quantitative analysis of the relation between this level alignment (which can be estimated from charging free molecules) and charge transfer for bipyridine and biphenyl dithiolate (BPDT) molecules attached to gold leads based on density functional theory calculations...

  15. Bidirectional Five-Level Power Processing Interface for Low Voltage Battery Energy Storage System

    Science.gov (United States)

    Huang, Jain-Yi; Jou, Hurng-Liahng; Wu, Kuen-Der; Lin, You-Si; Wu, Jinn-Chang

    A bidirectional five-level power processing interface for low voltage battery energy storage system (BESS) is developed in this paper. This BESS consists of a bidirectional five-level DC-AC converter, a bidirectional dual boost/buck DC-DC converter and a battery set. This five-level DC-AC converter includes a bidirectional full-bridge converter and a bidirectional dual buck DC-DC converter. The five-level power processing interface can charge power to the battery set form the utility or discharge the power from the battery set to the utility depending on the demanded operation of user. A hardware prototype is developed to verify the performance of this BESS. Experimental results show the performance of the developed BESS is as expected.

  16. Individual and molecular level effects of produced water contaminants on nauplii and adult females of Calanus finmarchicus.

    Science.gov (United States)

    Jensen, Louise Kiel; Halvorsen, Elisabeth; Song, You; Hallanger, Ingeborg G; Hansen, Elisabeth Lindbo; Brooks, Steven J; Hansen, Bjørn Henrik; Tollefsen, Knut Erik

    2016-01-01

    In the Barents Sea region new petroleum fields are discovered yearly and extraction of petroleum products is expected to increase in the upcoming years. Despite enhanced technology and stricter governmental legislation, establishment of the petroleum industry in the Barents Sea may potentially introduce a new source of contamination to the area, as some discharges of produced water will be allowed. Whether the presence of produced water poses a risk to the Arctic marine life remains to be investigated. The aim of this study was to examine effects of exposure to several compounds found in produced water-a mixture of selected organic compounds (APW), radium-226 ((226)Ra), barium (Ba), and a scale inhibitor-on the copepod species Calanus finmarchicus. Experiments were performed using exposure concentrations at realistic levels based on those detected in the vicinity of known discharge points. The influence of lethal and sublethal effects on early life stages was determined and significantly lower survival in the APW exposure groups was found. In the Ba treatment the life stage development did not proceed to the same advanced stages as observed in the control (filtered sea water). The scale inhibitor and (226)Ra treatments showed no significant difference from control. In addition, adult females were exposed to APW, (226)Ra, and a mixture of the two. Both individual-level effects (egg production and feeding) and molecular-level effects (gene expression) were assessed. On the individual level endpoints, only treatments including APW produced an effect compared to control. However, on the molecular level the possibility that also (226)Ra induced toxicologically relevant effects cannot be ruled out. PMID:27484140

  17. Two-level hierarchical fragmentation in the Orion Molecular Cloud 1 northern filament

    CERN Document Server

    Teixeira, P S; Zapata, L A; Ho, P T P

    2015-01-01

    [Abridged] We have recently reported on the collapse and fragmentation properties of the northernmost part of this structure, located ~2.4pc north of Orion KL -- the Orion Molecular Cloud 3 (OMC 3, Takahashi et al. 2013). As part of our project to study the integral-shaped filament, we analyze the fragmentation properties of the northern OMC 1 filament. This filament is a dense structure previously identified by JCMT/SCUBA submillimeter continuum and VLA ammonia observations and shown to have fragmented into clumps. We observed OMC1 n with the Submillimeter Array (SMA) at 1.3mm and report on our analysis of the continuum data. We discovered 24 new compact sources, ranging in mass from 0.1 to 2.3, in size from 400 to 1300au, and in density from 2.6 x 10^7 to 2.8 x 10^6 cm^{-3}. The masses of these sources are similar to those of the SMA protostars in OMC3, but their typical sizes and densities are lower by a factor of ten. Only 8% of the new sources have infrared counterparts, yet there are five associated CO ...

  18. Towards a molecular level understanding of the sulfanilamide-soil organic matter-interaction.

    Science.gov (United States)

    Ahmed, Ashour A; Thiele-Bruhn, Sören; Leinweber, Peter; Kühn, Oliver

    2016-07-15

    Sorption experiments of sulfanilamide (SAA) on well-characterized samples of soil size-fractions were combined with the modeling of SAA-soil-interaction via quantum chemical calculations. Freundlich unit capacities were determined in batch experiments and it was found that they increase with the soil organic matter (SOM) content according to the order fine silt > medium silt > clay > whole soil > coarse silt > sand. The calculated binding energies for mass-spectrometrically quantified sorption sites followed the order ionic species > peptides > carbohydrates > phenols and lignin monomers > lignin dimers > heterocyclic compounds > fatty acids > sterols > aromatic compounds > lipids, alkanes, and alkenes. SAA forms H-bonds through its polar centers with the polar SOM sorption sites. In contrast dispersion and π-π-interactions predominate the interaction of the SAA aromatic ring with the non-polar moieties of SOM. Moreover, the dipole moment, partial atomic charges, and molecular volume of the SOM sorption sites are the main physical properties controlling the SAA-SOM-interaction. Further, reasonable estimates of the Freundlich unit capacities from the calculated binding energies have been established. Consequently, we suggest using this approach in forthcoming studies to disclose the interactions of a wide range of organic pollutants with SOM. PMID:27088516

  19. A novel technique for die-level post-processing of released optical MEMS

    Science.gov (United States)

    Elsayed, Mohannad Y.; Beaulieu, Philippe-Olivier; Briere, Jonathan; Ménard, Michaël; Nabki, Frederic

    2016-05-01

    This work presents a novel die-level post-processing technique for dies including released movable structures. The procedure was applied to microelectromechanical systems (MEMS) chips that were fabricated in a commercial process, SOIMUMPs from MEMSCAP. It allows the performance of a clean DRIE etch of sidewalls on the diced chips enabling the optical testing of the pre-released MEMS mirrors through the chip edges. The etched patterns are defined by photolithography using photoresist spray coating. The photoresist thickness is tuned to create photoresist bridges over the pre-released gaps, protecting the released structures during subsequent wet processing steps. Then, the chips are subject to a sequence of wet and dry etching steps prior to dry photoresist removal in O2 plasma. Processed micromirrors were tested and found to rotate similarly to devices without processing, demonstrating that the post-processing procedure does not affect the mechanical performance of the devices significantly.

  20. Molecular Processes Underlying the Structure and Assembly of Thin Films and Nanoparticles at Complex interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Richmond, Geraldine [Univ. of Oregon, Eugene, OR (United States)

    2016-06-03

    Since 1995 we have pursued a number of different studies that are quite diverse in nature but with the common theme of using novel laser based methods to study important processes at buried interfaces. Studies of Corrosion, Passivation on n-GaAs(100)Methanol Photoelectrochemical Cell In these studies we have used picosecond photoluminescence and electrochemical studies to understand the GaAs/methanol interface. In our most extensive set of studies we conducted photo-illumination and XPS experiments to understand the chemistry occurring in the GaAs/methanol photoelectrochemical during photoexcitation. An important distinction between photocorrosion and photoetching of GaAs is elucidated by these studies. The dependence of GaAs photocorrosion on light intensity has been explored to better understand intrinsic differences between the lamplight studies and the picosecond photoluminescence studies. The effect of coating the GaAs with a sulfide layer prior to immersion in the cell has also been explored. This last result has led us to examine n-GaAs as a function of crystallographic orientation after exposure to aqueous Na2S containing solutions has been studied as a function of crystallographic orientation of the GaAs surface. The (100) and (110) surfaces are relatively similar, with significant amounts of As-S species present at the interface. The (111)B surface lacks this constituent, but shows significant amounts of metallic As. The XPS results have been correlated with the results of previous photocorrosion and passivation studies conducted in a photoelectrochemical cell. The studies indicate that the metallic As present at (111)B surface contributes strongly to the large surface recombination velocity found there, and to the inability of Na2S to passivate the (111)B surface. SAMS Under Water: Water Molecular Structure and Bonding at Hydrophobic Surfaces In these DOE sponsored studies we have been interested in learning the similarities and

  1. Recent Advances in Photoinduced Electron Transfer Processes of Fullerene-Based Molecular Assemblies and Nanocomposites

    Directory of Open Access Journals (Sweden)

    Osamu Ito

    2012-05-01

    Full Text Available Photosensitized electron-transfer processes of fullerenes hybridized with electron donating or other electron accepting molecules have been surveyed in this review on the basis of the recent results reported mainly from our laboratories. Fullerenes act as photo-sensitizing electron acceptors with respect to a wide variety of electron donors; in addition, fullerenes in the ground state also act as good electron acceptors in the presence of light-absorbing electron donors such as porphyrins. With single-wall carbon nanotubes (SWCNTs, the photoexcited fullerenes act as electron acceptor. In the case of triple fullerene/porphyrin/SWCNT architectures, the photoexcited porphyrins act as electron donors toward the fullerene and SWCNT. These mechanisms are rationalized with the molecular orbital considerations performed for these huge supramolecules. For the confirmation of the electron transfer processes, transient absorption methods have been used, in addition to time-resolved fluorescence spectral measurements. The kinetic data obtained in solution are found to be quite useful to predict the efficiencies of photovoltaic cells.

  2. The impact of environmental stress on male reproductive development in plants: biological processes and molecular mechanisms.

    Science.gov (United States)

    De Storme, Nico; Geelen, Danny

    2014-01-01

    In plants, male reproductive development is extremely sensitive to adverse climatic environments and (a)biotic stress. Upon exposure to stress, male gametophytic organs often show morphological, structural and metabolic alterations that typically lead to meiotic defects or premature spore abortion and male reproductive sterility. Depending on the type of stress involved (e.g. heat, cold, drought) and the duration of stress exposure, the underlying cellular defect is highly variable and either involves cytoskeletal alterations, tapetal irregularities, altered sugar utilization, aberrations in auxin metabolism, accumulation of reactive oxygen species (ROS; oxidative stress) or the ectopic induction of programmed cell death (PCD). In this review, we present the critically stress-sensitive stages of male sporogenesis (meiosis) and male gametogenesis (microspore development), and discuss the corresponding biological processes involved and the resulting alterations in male reproduction. In addition, this review also provides insights into the molecular and/or hormonal regulation of the environmental stress sensitivity of male reproduction and outlines putative interaction(s) between the different processes involved.

  3. Modeling of Liquid Level and Bubble Behavior in Vacuum Chamber of RH Process

    Institute of Scientific and Technical Information of China (English)

    Yi-hong LI; Yan-ping BAO; Rui WANG; Min WANG; Qing-xue HUANG; Yu-gui LI

    2016-01-01

    In the Ruhrstahl-Heraeus (RH)refining process,liquid steel flow pattern in a ladle is controlled by the fluid flow behavior in the vacuum chamber.Potassium chloride solution and NaOH solution saturated with CO 2 were respectively used as a tracer to investigate the liquid and gas flow behaviors in the vacuum chamber.Principal compo-nent and comparative analysis were made to show the factors controlling mixing and circulation flow rate.The liquid level and bubble behavior in the vacuum chamber greatly affect fluid flow in RH process.Experiments were per-formed to investigate the effects of liquid steel level,gas flow rate,bubble residence time,and gas injection mode on mixing,decarburization,and void fraction.The results indicate that the mixing process can be divided into three re-gions:the flow rate-affected zone,the concentration gradient-affected zone,and their combination.The liquid steel level in the vacuum chamber of 300 mm is a critical point in the decarburization transition.For liquid level lower than 300 mm,liquid steel circulation controls decarburization,while for liquid level higher than 300 mm,bubble behavior is the main controlling factor.During the RH process,it is recommended to use the concentrated bubble injection mode for low gas flow rates and the uniform bubble injection mode for high gas flow rates.

  4. Correlation test to assess low-level processing of high-density oligonucleotide microarray data

    Directory of Open Access Journals (Sweden)

    Bergh Jonas

    2005-03-01

    Full Text Available Abstract Background There are currently a number of competing techniques for low-level processing of oligonucleotide array data. The choice of technique has a profound effect on subsequent statistical analyses, but there is no method to assess whether a particular technique is appropriate for a specific data set, without reference to external data. Results We analyzed coregulation between genes in order to detect insufficient normalization between arrays, where coregulation is measured in terms of statistical correlation. In a large collection of genes, a random pair of genes should have on average zero correlation, hence allowing a correlation test. For all data sets that we evaluated, and the three most commonly used low-level processing procedures including MAS5, RMA and MBEI, the housekeeping-gene normalization failed the test. For a real clinical data set, RMA and MBEI showed significant correlation for absent genes. We also found that a second round of normalization on the probe set level improved normalization significantly throughout. Conclusion Previous evaluation of low-level processing in the literature has been limited to artificial spike-in and mixture data sets. In the absence of a known gold-standard, the correlation criterion allows us to assess the appropriateness of low-level processing of a specific data set and the success of normalization for subsets of genes.

  5. Evaluation of high-level waste pretreatment processes with an approximate reasoning model

    Energy Technology Data Exchange (ETDEWEB)

    Bott, T.F.; Eisenhawer, S.W.; Agnew, S.F.

    1999-04-01

    The development of an approximate-reasoning (AR)-based model to analyze pretreatment options for high-level waste is presented. AR methods are used to emulate the processes used by experts in arriving at a judgment. In this paper, the authors first consider two specific issues in applying AR to the analysis of pretreatment options. They examine how to combine quantitative and qualitative evidence to infer the acceptability of a process result using the example of cesium content in low-level waste. They then demonstrate the use of simple physical models to structure expert elicitation and to produce inferences consistent with a problem involving waste particle size effects.

  6. Planning and organization of the learning process in art education at primary level

    OpenAIRE

    Jakopin, Nives

    2011-01-01

    Planning and organization in any learning process is difficult. It consists of accepted curriculum, organization of the school and local community. In what extent and how the teachers will implement formal directions into the classroom planning, depends on the teacher as the individual and his planning of the pedagogical process. (Uljens, 1997) Theoretical part of the thesis will present education at primary level in the Republic of Slovenia. It will present the documents in primary school...

  7. Processes of direct democracy on the federal level in Brazil: An inventory and a research outlook

    OpenAIRE

    Rauschenbach, Rolf

    2012-01-01

    Problem addressed: Brazil is well known for its participatory budget. However, little information is available to the international academic community when it comes to the Brazilian practice of processes of direct democracy. Result of this study: This paper provides a full account of the Brazilian processes of direct democracy on the federal level, including their historical and legal context. It draws a preliminary conclusion and formulates a research outlook. Method applied: Desk-research.

  8. A Markov decision process approach to optimal control of a multi-level hierarchical manpower system

    OpenAIRE

    Udom, Akaninyene U.

    2013-01-01

    A recurrent problem in manpower control is how to attain the desired structural configuration in an optimal way, since it is possible to reach a desired structural configuration using different control inputs. The major aim of this paper is to develop a Markov Decision Process for optimal control of a Multi-level Hierarchical Manpower System (MHMS) by promotion and interdepartmental transfers. This is examined under control by intervention and contraction cost Markov Decision Process.

  9. Quantum computation and the physical computation level of biological information processing

    OpenAIRE

    Castagnoli, Giuseppe

    2009-01-01

    On the basis of introspective analysis, we establish a crucial requirement for the physical computation basis of consciousness: it should allow processing a significant amount of information together at the same time. Classical computation does not satisfy the requirement. At the fundamental physical level, it is a network of two body interactions, each the input-output transformation of a universal Boolean gate. Thus, it cannot process together at the same time more than the three bit input ...

  10. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Rostgaard, Carsten; Rubio, A.;

    2009-01-01

    On the basis of first-principles G0W0 calculations we systematically study how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorbed on different metallic and semiconducting surfaces. The polarization-induced reduction in the energy gap between......-correlation functionals, we find that error cancellations lead to remarkably good agreement between the G0W0 and Kohn-Sham energies for the occupied orbitals of the adsorbed molecule....

  11. Molecular imaging in oncology

    OpenAIRE

    Dzik-Jurasz, A S K

    2004-01-01

    Cancer is a genetic disease that manifests in loss of normal cellular homeostatic mechanisms. The biology and therapeutic modulation of neoplasia occurs at the molecular level. An understanding of these molecular processes is therefore required to develop novel prognostic and early biomarkers of response. In addition to clinical applications, increased impetus for the development of such technologies has been catalysed by pharmaceutical companies investing in the development of molecular ther...

  12. A Molecular Dynamics Study on the Constraint Conditions of the Particle Growth Process in Laser Synthesis of Nanopowders

    OpenAIRE

    Shiwei Zhang; Jun Liu; Zhijun Zhang; Wenhui Zhang

    2012-01-01

    Laser-induced chemical vapor deposition (LICVD) is a nanopowder synthesis method in which the nanoparticles of a synthetic product undergo nucleation, growth, and agglomeration. The growth process is crucial because it directly determines the growth rate and final size of nanoparticles. In this paper, the nanoparticle growth process is analyzed through a molecular dynamics study, and the process is divided into five steps. In addition, this study explains the microscopic heat and mass transfe...

  13. Environmental Assessment Idaho National Engineering Laboratory, low-level and mixed waste processing

    Energy Technology Data Exchange (ETDEWEB)

    1994-06-01

    The Department of Energy (DOE) has prepared an environmental assessment (EA), DOE/EA-0843, for the Idaho National Engineering Laboratory (INEL) low-level and mixed waste processing. The original proposed action, as reviewed in this EA, was (1) to incinerate INEL`s mixed low-level waste (MLLW) at the Waste Experimental Reduction Facility (WERF); (2) reduce the volume of INEL generated low-level waste (LLW) through sizing, compaction, and stabilization at the WERF; and (3) to ship INEL LLW to a commercial incinerator for supplemental LLW volume reduction.

  14. Fragile X and autism: Intertwined at the molecular level leading to targeted treatments

    Directory of Open Access Journals (Sweden)

    Hagerman Randi

    2010-09-01

    Full Text Available Abstract Fragile X syndrome (FXS is caused by an expanded CGG repeat (> 200 repeats in the 5' untranslated portion of the fragile mental retardation 1 gene (FMR1, leading to deficiency or absence of the FMR1 protein (FMRP. FMRP is an RNA carrier protein that controls the translation of several other genes that regulate synaptic development and plasticity. Autism occurs in approximately 30% of FXS cases, and pervasive developmental disorder, not otherwise specified (PDD-NOS occurs in an additional 30% of cases. Premutation repeat expansions (55 to 200 CGG repeats may also give rise to autism spectrum disorders (ASD, including both autism and PDD-NOS, through a different molecular mechanism that involves a direct toxic effect of the expanded CGG repeat FMR1 mRNA. RNA toxicity can also lead to aging effects including tremor, ataxia and cognitive decline, termed fragile X-associated tremor ataxia syndrome (FXTAS, in premutation carriers in late life. In studies of mice bearing premutation expansions, there is evidence of early postnatal neuronal cell toxicity, presenting as reduced cell longevity, decreased dendritic arborization and altered synaptic morphology. There is also evidence of mitochondrial dysfunction in premutation carriers. Many of the problems with cellular dysregulation in both premutation and full mutation neurons also parallel the cellular abnormalities that have been documented in autism without fragile X mutations. Research regarding dysregulation of neurotransmitter systems in FXS, including the metabotropic glutamate receptor (mGluR1/5 pathway and γ aminobutyric acid (GABAA pathways, have led to new targeted treatments for FXS. Preliminary evidence suggests that these new targeted treatments will also be beneficial in non-fragile X forms of autism.

  15. Low Striatal Glutamate Levels Underlie Cognitive Decline in the Elderly: Evidence from In Vivo Molecular Spectroscopy

    OpenAIRE

    Zahr, Natalie M; Mayer, Dirk; Pfefferbaum, Adolf; Sullivan, Edith V.

    2008-01-01

    Glutamate (Glu), the principal excitatory neurotransmitter of prefrontal cortical efferents, potentially mediates higher order cognitive processes, and its altered availability may underlie mechanisms of age-related decline in frontally based functions. Although animal studies support a role for Glu in age-related cognitive deterioration, human studies, which require magnetic resonance spectroscopy for in vivo measurement of this neurotransmitter, have been impeded because of the similarity o...

  16. Two-particle interference of electron pairs on a molecular level

    CERN Document Server

    Waitz, M; Lower, J; Schober, C; Keiling, M; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt-Böcking, H; Schmidt, L Ph H; Morales, F; Miyabe, S; Rescigno, T N; McCurdy, C W; Martin, F; Williams, J B; Schöffler, M S; Jahnke, T; Dörner, R

    2016-01-01

    We investigate the photo-doubleionization of $H_2$ molecules with 400 eV photons. We find that the emitted electrons do not show any sign of two-center interference fringes in their angular emission distributions if considered separately. In contrast, the quasi-particle consisting of both electrons (i.e. the "dielectron") does. The work highlights the fact that non-local effects are embedded everywhere in nature where many-particle processes are involved.

  17. Molecular-level variation affects population growth in a butterfly metapopulation.

    OpenAIRE

    Ilkka Hanski; Ilik Saccheri

    2006-01-01

    The dynamics of natural populations are thought to be dominated by demographic and environmental processes with little influence of intraspecific genetic variation and natural selection, apart from inbreeding depression possibly reducing population growth in small populations. Here we analyse hundreds of well-characterised local populations in a large metapopulation of the Glanville fritillary butterfly (Melitaea cinxia), which persists in a balance between stochastic local extinctions and re...

  18. Management of high level radioactive aqueous effluents in advanced partitioning processes

    Energy Technology Data Exchange (ETDEWEB)

    Pochon, Patrick; Sans, Daniele; Lartigaud, Cathy; Bisel, Isabelle [Commissariat a l' Energie Atomique, Centre de Marcoule, BP 17171, Bagnols sur Ceze, 30207 (France)

    2009-06-15

    The context of this study is the development of management strategies for the high level radioactive aqueous effluents generated by advanced minor actinides partitioning processes. In the present nuclear reprocessing plants, high level liquid wastes are concentrated via successive evaporations, with or without de-nitration, to reach the inlet specifications of the downstream processing steps. In contrast to the PUREX process, effluents from advanced actinides partitioning processes contain large amounts of organic compounds (complexing agents, buffers or reducing reagents), which could disrupt concentration operations. Thus, in parallel with new partitioning process development, the compatibility of usual concentration operations with the high level liquid waste issued from them are investigated, and, if necessary, additional treatments to eliminate remaining organic compounds are reviewed. The behaviour of each reagent and related identified by-products is studied in laboratory-scale devices representative of industrial operating conditions. Final concentrated solutions (actinide or fission solutions) and the resulting distillates (i.e. decontaminated effluents) are checked in terms of compatibility with the downstream specifications. Process implementation and safety aspects are also evaluated. Kinetic and thermodynamic constants are measured. After the collection of these data, the effectiveness of the overall continuous process of the effluent treatment (combination of elementary operations) is evaluated through semi-empirical models which are also able to optimize the conditions for implementation. First results indicate that nitric acid streams containing complexing agents (oxalic acid, HEDTA, DTPA) will be managed by usual concentration processes, while buffered solutions ( containing glycolic, citric or malonic acid) will require additional treatments to lower organic carbon concentration. Oxidation process by hydrogen peroxide at boiling temperature has

  19. Description of Cognitive and Competence Processes Involved in the Levels of Reading Comprehension in College Students

    Directory of Open Access Journals (Sweden)

    Charles Romel Yáñez Botello

    2013-12-01

    Full Text Available This is a descriptive research whose main objective was to describe the cognitive processes involved in reading and its relation to different levels of reading comprehension. For doing so, it was chosen a sample of 124 college students of Bogotá city. Participants- men and women between 16 and 30 years old- were studying first semester of psychology. The Evaluation Test for Reading Comprehension by Arenas (2007 was applied in order to describe cognitive operations. Moreover, results related to comprehension levels were analyzed through the Rasch Model. Besides, the Angof Methodology was used to specify the competence levels. It was concluded that there are five levels of reading comprehension. It must be said that most of the students were classified in the literal and inferential reading levels. Finally, the findings and limitations of the research were discussed.

  20. Numerical Simulation of Continuous Tension Leveling Process of Thin Strip Steel and Its Application

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Cold-rolled thin strip steel of high flatness quality undergoes multistage deformation during tension leveling. Thus, the parameters of set-up and manipulating are more difficult. With the aid of FE code MSC. MARC, the tension leveling process of thin strip steel was numerically simulated. Concentrating on the influence of the roll intermeshes in 2# anti-cambering on the distribution and magnitude of residual stresses in leveled strip steel, several experiments were done with the tension leveler based on the results from the simulation. It was found from the simulation that the magnitude of longitudinal residual stresses in the cross-section of the leveled strip steel regularly presents obvious interdependence with the roll intermeshes in 2# anti-cambering. In addition, there is a steady zone as the longitudinal residual stresses of the surface layers in leveled strip steel vary with the roll intermeshes of 2# anticambering, which is of importance in the manipulation of tension levelers. It was also found that the distribution of strains and stresses across the width of strip steel is uneven during leveling or after removing the tension loaded upon the strip, from which it was found that 3D simulation could not be replaced by 2D analysis because 2D analysis in this case cannot represent the physical behavior of strip steel deformation during tension leveling.

  1. Nested Hierarchical Dirichlet Processes for Multi-Level Non-Parametric Admixture Modeling

    OpenAIRE

    Tekumalla, Lavanya Sita; Agrawal, Priyanka; Bhattacharya, Indrajit

    2015-01-01

    Dirichlet Process(DP) is a Bayesian non-parametric prior for infinite mixture modeling, where the number of mixture components grows with the number of data items. The Hierarchical Dirichlet Process (HDP), is an extension of DP for grouped data, often used for non-parametric topic modeling, where each group is a mixture over shared mixture densities. The Nested Dirichlet Process (nDP), on the other hand, is an extension of the DP for learning group level distributions from data, simultaneousl...

  2. Operational nanometric gas counters for nuclear risk assessment at the bio-molecular level

    International Nuclear Information System (INIS)

    The practical implementation of the system for protection of persons against exposure to ionizing radiation requires that appropriate radiation detectors be designed to produce an output signal which can be related to the risk of deleterious biological effect. At present, conventional dosimeters are used to assess the risk either by measurement of macroscopic quantities such as energy imparted, modified by appropriately evaluated weighting factors, or by microdosimeters which can measure simultaneously the dose and a quality factor obtained from the stochastic distribution of dose, e.g. the lineal energy of microdosimetry. Both types of dosimeter now have recognised limitations which inhibit their accuracy for damage assessment. This is because in practice their radiation response functions could not take account of advances in our understanding of the radiobiological damage mechanisms which involve 'target' sizes of sub-micron dimensions, less than 30 nm, and probably as small as molecular dimensions of 2 nm e.g. a segment of the DNA. If radiation detectors can be designed to simulate the response of relevant biological material by allowing for the dimensions and multiplicity of the radiosensitive target sizes, then there are good prospects of achieving significant improvements in dosimetry instrumentation which, in principle, could lead to direct measurement of risk in unknown radiation fields without the need for arbitrary modifying factors or knowledge of the radiation type. In this context of the foregoing, a prototype of a nanodosimetric counter has been built and used to measure the ionization cluster size distributions for energetic α-particles in tissue equivalent gases with a spatial resolution of 1 nm. The total and double differential electron scattering cross-sections of the components of the tissue equivalent gases have been measured absolutely for electron energies up to 5 keV and for scattering angles from 30 deg to 120 deg by applying a new method

  3. Levels of participation and interactional issue framing in a water area planning process

    NARCIS (Netherlands)

    Francois, G.; Dewulf, A.; Taillieu, T.

    2008-01-01

    Session 1-2 Levels of participation and their impact on interactional issue framing in a water area planning process Greet François 1, Art Dewulf 2, Tharsi Taillieu 1 1 K.U.Leuven - Research group for Work, Organisational and Personnel Psychology 2 Wageningen University - Public Administration and P

  4. Internet Access, Use and Sharing Levels among Students during the Teaching-Learning Process

    Science.gov (United States)

    Tutkun, Omer F.

    2011-01-01

    The purpose of this study was to determine the awareness among students and levels regarding student access, use, and knowledge sharing during the teaching-learning process. The triangulation method was utilized in this study. The population of the research universe was 21,747. The student sample population was 1,292. Two different data collection…

  5. Enhancing Autonomous L2 Vocabulary Learning Focusing on the Development of Word-Level Processing Skills

    Science.gov (United States)

    Toyoda, Etsuko

    2007-01-01

    The paper reviewed studies in word-level processing skills and related areas, and profiled how the development of L2 word recognition and integration skills would contribute to autonomous "kango" (Chinese originated words or words created from Chinese originated words) vocabulary learning. Despite the fact that the acquisition of a…

  6. Chemical precipitation processes for the treatment of low and medium level liquid waste

    International Nuclear Information System (INIS)

    Chemical precipitation processes for the treatment of various radioactive low and medium level liquid waste are described. Application to waste from reprocessing plants, removal of the main gamma emitters, actinide separation, utility liquid wastes generated during pwr operation, and combination of ultrafiltration with chemical precipitation, are all discussed. (U.K.)

  7. Language Policing: Micro-Level Language Policy-in-Process in the Foreign Language Classroom

    Science.gov (United States)

    Amir, Alia; Musk, Nigel

    2013-01-01

    This article examines what we call "micro-level language policy-in-process"--that is, how a target--language-only policy emerges "in situ" in the foreign language classroom. More precisely, we investigate the role of "language policing", the mechanism deployed by the teacher and/or pupils to (re-)establish the…

  8. "Assessment Drives Learning": Do Assessments Promote High-Level Cognitive Processing?

    Science.gov (United States)

    Bezuidenhout, M. J.; Alt, H.

    2011-01-01

    Students tend to learn in the way they know, or think, they will be assessed. Therefore, to ensure deep, meaningful learning, assessments must be geared to promote cognitive processing that requires complex, contextualised thinking to construct meaning and create knowledge. Bloom's taxonomy of cognitive levels is used worldwide to assist in…

  9. A multi-level approach for the optimization of an ultrafiltration plant processing surface water

    NARCIS (Netherlands)

    Zondervan, E.; Roffel, B.

    2010-01-01

    This paper will integrate models at different levels (from filtration, backwashing to chemical cleaning and membrane lifetime) that can be used to minimize overall operating costs of a dead-end ultra filtration process that is used for the purification of surface water. Integration of the models lea

  10. Levels of Conformity to Islamic Values and the Process of Identification.

    Science.gov (United States)

    Nassir, Balkis

    This study was conducted to measure the conformity levels and the identification process among university women students in an Islamic culture. Identity/conformity tests and costume identity tests were administered to 129 undergraduate female students at King Abdulaziz University in Saudi Arabia. The Photographic Costume Identity Test and the…

  11. Spintronic characteristics of self-assembled neurotransmitter acetylcholine molecular complexes enable quantum information processing in neural networks and brain

    Science.gov (United States)

    Tamulis, Arvydas; Majauskaite, Kristina; Kairys, Visvaldas; Zborowski, Krzysztof; Adhikari, Kapil; Krisciukaitis, Sarunas

    2016-09-01

    Implementation of liquid state quantum information processing based on spatially localized electronic spin in the neurotransmitter stable acetylcholine (ACh) neutral molecular radical is discussed. Using DFT quantum calculations we proved that this molecule possesses stable localized electron spin, which may represent a qubit in quantum information processing. The necessary operating conditions for ACh molecule are formulated in self-assembled dimer and more complex systems. The main quantum mechanical research result of this paper is that the neurotransmitter ACh systems, which were proposed, include the use of quantum molecular spintronics arrays to control the neurotransmission in neural networks.

  12. Delta, theta, beta, and gamma brain oscillations index levels of auditory sentence processing.

    Science.gov (United States)

    Mai, Guangting; Minett, James W; Wang, William S-Y

    2016-06-01

    A growing number of studies indicate that multiple ranges of brain oscillations, especially the delta (δ, patterns during phonological analysis. We also found significant β-related effects, suggesting tracking of EEG to the acoustic stimulus (high-β EAE), memory processing (θ-low-β CFC), and auditory-motor interactions (20-Hz rPDC) during phonological analysis. For semantic/syntactic processing, we obtained a significant effect of γ power, suggesting lexical memory retrieval or processing grammatical word categories. Based on these findings, we confirm that scalp EEG signatures relevant to δ, θ, β, and γ oscillations can index phonological and semantic/syntactic organizations separately in auditory sentence processing, compatible with the view that phonological and higher-level linguistic processing engage distinct neural networks. PMID:26931813

  13. Optimization of TRPO Process Parameters for Americium Extraction from High Level Waste

    Institute of Scientific and Technical Information of China (English)

    CHEN Jing; WANG Jianchen; SONG Chongli

    2001-01-01

    The numerical calculations for Am multistage fractional extraction by trialkyl phosphine oxide (TRPO) were verified by a hot test.1750 L/t-U high level waste (HLW) was used as the feed to the TRPO process.The analysis used the simple objective function to minimize the total waste content in the TRPO process streams.Some process parameters were optimized after other parameters were selected.The optimal process parameters for Am extraction by TRPO are:10 stages for extraction and 2 stages for scrubbing;a flow rate ratio of 0.931 for extraction and 4.42 for scrubbing;nitric acid concentration of 1.35 mol/L for the feed and 0.5 mol/L for the scrubbing solution.Finally,the nitric acid and Am concentration profiles in the optimal TRPO extraction process are given.

  14. Molecular-Level Tuning of Cellular Autonomy Controls the Collective Behaviors of Cell Populations.

    Science.gov (United States)

    Maire, Théo; Youk, Hyun

    2015-11-25

    A rigorous understanding of how multicellular behaviors arise from the actions of single cells requires quantitative frameworks that bridge the gap between genetic circuits, the arrangement of cells in space, and population-level behaviors. Here, we provide such a framework for a ubiquitous class of multicellular systems-namely, "secrete-and-sense cells" that communicate by secreting and sensing a signaling molecule. By using formal, mathematical arguments and introducing the concept of a phenotype diagram, we show how these cells tune their degrees of autonomous and collective behavior to realize distinct single-cell and population-level phenotypes; these phenomena have biological analogs, such as quorum sensing or paracrine signaling. We also define the "entropy of population," a measurement of the number of arrangements that a population of cells can assume, and demonstrate how a decrease in the entropy of population accompanies the formation of ordered spatial patterns. Our conceptual framework ties together diverse systems, including tissues and microbes, with common principles. PMID:27136241

  15. Excitation and deexcitation of N2 molecular levels. Induced fluorescence by electrons and laser

    International Nuclear Information System (INIS)

    The electron impact excitation followed by fluorescence induced by N2-laser absorption was used to study the lifetime of the lowest vibrational level of the B 3πg electronic state of N2. The experimental result of this work is 13 + 1 μs. To measure the lifetime of B 3πg (v=2,3,5,6,7,8) levels the delayed coincidence method by electron impact was use. The lifetime values were compared with recent experimental and theoretical results. The relative intensi-ties of 3πg --- A 3ΣΩ+ system bands, in the range (6540-10500 Ao) was measured using a hollow cathode lamp as spectral source. The relative transition moments and its dependence versus the r-centroid was obtained. Total cross sections for electron scattering by N molecules in the range 600 - 5000 eV have been obtained from measurements of the attenuation of a linear electron beam. The results have been compared with available experimental cross sections and with theoretical calculations based on the first Born approximation. (Author)

  16. Molecular-level Analysis of Size Resolved Secondary Organic Aerosol (SOA) Samples from CALNEX Bakersfield Using High Resolution Mass Spectrometry

    Science.gov (United States)

    O'Brien, R. E.; Laskin, A.; Laskin, J.; Weber, R.; Goldstein, A. H.

    2011-12-01

    This project focuses on analyzing the identities of molecules that comprise oligomers in size resolved aerosol fractions. Since oligomers are generally too large and polar to be measured by typical GC/MS analysis, soft ionization with high resolution mass spectrometry is used to extend the range of observable compounds. Samples collected with a microorifice uniform deposition impactor (MOUDI) during CALNEX Bakersfield in June 2010 have been analyzed with nanospray desorption electrospray ionization (nano-DESI) and an Orbitrap mass spectrometer. The nano-DESI is a soft ionization technique that allows molecular ions to be observed and the Orbitrap has sufficient resolution to determine the elemental composition of almost all species above the detection limit. A large fraction of SOA is made up of high molecular weight oligomers which are thought to form through acid catalyzed reactions of photo-chemically processed volatile organic compounds (VOC). The formation of oligomers must be influenced by the VOCs available, the amount of atmospheric sulfate and nitrate, and the magnitude of photo-chemical processing, among other potential influences. We present the elemental composition of chemical species in SOA in the 0.18 to 0.32 micron size range, providing the first multi-day data set for the study of these oligomers in atmospheric samples. Possible formation pathways and sources of observed compounds will be examined by comparison to other concurrent measurements at the site.

  17. Complete NLO QCD Corrections for Tree Level Delta F = 2 FCNC Processe

    CERN Document Server

    Buras, Andrzej J

    2012-01-01

    Anticipating the important role of tree level FCNC processes in the indirect search for new physics at distance scales as short as 10^-19-10^-21 m, we present complete NLO QCD corrections to tree level Delta F=2 processes mediated by heavy colourless gauge bosons and scalars. Such contributions can be present at the fundamental level when GIM mechanism is absent as in numerous Z' models, gauged flavour models with new heavy neutral gauge bosons and Left-Right symmetric models with heavy neutral scalars. They can also be generated at one loop in models having GIM at the fundamental level and MFV of which Two-Higgs Doublet models with and without SUSY are the best known examples. In models containing vectorial heavy fermions that mix with the standard chiral quarks and models in which Z and SM neutral Higgs H mix with new heavy gauge bosons and scalars also tree-level Z and SM neutral Higgs contributions to Delta F=2 processes are possible. In all these extensions new local operators are generated having Wilson...

  18. Algorithm of Dynamic Operation Process of Hydraulic Automatically Operated Canals with Constant-Downstream Level Gates

    Institute of Scientific and Technical Information of China (English)

    ZHANG Li-wei; FENG Xiao-bo; WANG Chang-de

    2005-01-01

    On the basis of analysis the governing process of downstream water level gates AVIO and AVIS, a mathematical model for simulation of dynamic operation process of hydraulically automated irrigation canals installed with AVIO and AVIS gates is presented. the main point of this mathematical model is firstly applying a set of unsteady flow equations (St. Venant equations here) and treating the condition of gate movement as its dynamic boundary, and then decoupling this interaction of gate movement with the change of canal flow. In this process, it is necessary to give the gates' open-loop transfer function whose input is water level deviation and output is gate discharge. The result of this simulation for a practical reach has shown it has satisfactory accuracy.

  19. Simulation modeling of nuclear steam generator water level process--a case study

    Science.gov (United States)

    Zhao; Ou; Du

    2000-01-01

    Simulation modeling of the nuclear steam generator (SG) water level process in Qinshan Nuclear Power Plant (QNPP) is described in this paper. A practical methodology was adopted so that the model is both simple and accurate for control engineering implementation. The structure of the model is in the form of a transfer function, which was determined based on first-principles analysis and expert experience. The parameters of the model were obtained by taking advantage of the recorded historical response curves under the existing closed-loop control system. The results of process dimensional data verification and experimental tests demonstrate that the simulation model depicts the main dynamic characteristics of the SG water level process and is in accordance with the field recorded response curves. The model has been successfully applied to the design and test of an advanced digital feedwater control system in QNPP. PMID:10871210

  20. Optimization of sorption technology processing of liquid radioactive waste of low and middle activity level

    International Nuclear Information System (INIS)

    A substantial amount of liquid radioactive wastes (LRW) is formed during the regeneration of irradiated nuclear fuel (INF). Liquid wastes of low activity level (LAL) include: wash water and leakages; water for hydrotransport; water in storage basins; water from special laundries and disinfestation posts; and waste deactivation solutions. The radioactivity of these LRWs is equal to 1 x 10-7 1 x 10-5 Ci/l. Depending on the sources of the water supply for processing of INF, as well as technology and time (seasons) of processing, productivity and other factors, variations exist in the chemical and radiochemical compositions of LAL. This article discusses various processing treatments for low and intermediate level radioactive wastes

  1. Effect of cattle age, forage level, and corn processing on diet digestibility and feedlot performance.

    Science.gov (United States)

    Gorocica-Buenfil, M A; Loerch, S C

    2005-03-01

    Three experiments were conducted to determine the effects of cattle age and dietary forage level on the utilization of corn fed whole or ground to feedlot cattle. In Exp. 1, 16 steers were used to investigate the effects of cattle age and corn processing on diet digestibility. Two cattle age categories were evaluated (weanling [254 +/- 20 kg BW] and yearling [477 +/- 29 kg BW]; eight steers per group), and corn was fed either ground or whole to each cattle age category. Cattle age and corn processing did not affect (P > 0.10) diet digestibility of DM, OM, starch, CP, NDF or ADF, and no interactions (P > 0.10) between these two factors were detected. In Exp. 2, the effects of forage level and corn processing on feedlot performance and carcass characteristics were evaluated. One hundred eighty steers (310 +/- 40 kg BW) were allotted to 24 pens, and were fed one of the following diets: high-forage (18.2% corn silage) cracked corn (HFCC); high-forage shifting corn (whole corn for the first half of the trial, then cracked corn until harvest; HFSC); high-forage whole corn (HFWC); low-forage (5.2% corn silage) cracked corn (LFCC); low-forage shifting corn (LFSC); and low-forage whole corn (LFWC). For the high-forage diets, steers fed cracked corn had 7% greater DMI than those fed whole corn, whereas for the low-forage diets, grain processing did not affect DMI (interaction; P = 0.02). No interactions (P > 0.10) between forage level and corn processing were found for ADG and G:F. Total trial ADG and G:F, and percentage of carcasses grading USDA Choice, and carcass yield grade were not affected (P > 0.10) by corn processing. Cattle with fewer days on feed grew faster and more efficiently when cracked corn was fed, whereas cattle with longer days on feed had greater ADG and G:F when corn was fed whole (interaction; P 0.10) between forage level and corn processing were detected for starch digestibility. Forage level and corn processing (grinding) did not affect (P > 0

  2. Adopted levels and derived limits for Ra-226 and the decision making processes concerning TENORM releases

    International Nuclear Information System (INIS)

    A fraction of a primary dose limit can be, in general, agreed upon as a dose related level to be adopted in decision-making processes. In the case of TENORM releases, fractions of primary dose levels for 226Ra, 228Ra, and 210Po may be of particular importance to establish adopted levels and derived limits to guide decision making processes. Thus, for example, a registration level for 226Ra could be adopted at the highest portion of the natural background variation. Above such level, intervention and remedial action levels could also be adopted. All those levels would be fractions of the primary level, but translated in terms of derived limits expressed in practical units. Derived limits would then be calculated by using environmental models. In such approach 'critical groups' would have to be carefully defined and identified. In addition, the size of a critical group would be chosen to be used in environmental modeling. Site specific environmental models and parameters are desirable, though unavailable, or very difficult to obtain, in most cases. Thus, mathematical models and parameters of more generic nature are often used. A sensitive parametric analysis can make a ranking of the parameters used in a model, allowing one to choose how important each parameter will be for the model output. The paper will point out that when using the adopted levels and derived limits, as suggested above, the uncertainties and importance of the parameters entering an environmental model can make the difference for decision makers to take the right or wrong decision, as far as radiological protection is concerned. (author)

  3. Molecular mapping to species level of the tonsillar crypt microbiota associated with health and recurrent tonsillitis

    DEFF Research Database (Denmark)

    Jensen, Anders; Fagö-Olsen, Helena; Sørensen, Christian Hjort;

    2013-01-01

    level. A complex microbiota consisting of between 42 and 110 taxa was demonstrated in both children and adults. This included a core microbiome of 12 abundant genera found in all samples regardless of age and health status. Yet, Haemophilus influenzae, Neisseria species, and Streptococcus pneumoniae...... and included species that are considered putative pathogens in periodontal diseases, i.e. Porphyromonas gingivalis, Porphyromonas endodontalis, and Tannerella forsythia. Unifrac analysis showed that recurrent tonsillitis is associated with a shift in the microbiota of the tonsillar crypts. Fusobacterium...... is a polymicrobial infection in which interactions within consortia of taxa play an etiologic role. The study contributes to the human microbiome data, to the understanding of the etiology of infections affecting the tonsils, and forms a basis for further insight into the consequences of the intense microbe...

  4. Effectiveness of sensory processing strategies on activity level in inclusive preschool classrooms

    Directory of Open Access Journals (Sweden)

    Lin CL

    2012-10-01

    Full Text Available Chien-Lin Lin,1,2 Yu-Fan Min,3 Li-Wei Chou,1,2,* Chin-Kai Lin,4,* 1Department of Physical Medicine and Rehabilitation, China Medical University Hospital, Taichung, Taiwan; 2School of Chinese Medicine, College of Chinese Medicine, China Medical University, Taichung, Taiwan; 3Faith, Hope and Love, Center for Children and Adults With Disabilities, Taichung, Taiwan; 4Program of Early Intervention, Department of Early Childhood Education, National Taichung University of Education, Taichung, Taiwan*These authors contributed equally to this workBackground: The purpose of this study was to investigate the effectiveness of sensory processing strategies in improving the activity level of children with sensory integration dysfunction.Methods: The study used a matching-only pretest–posttest control group design, which requires random matching of sensory integration dysfunction to the corresponding intervention group (n = 18 and control group (n = 18. The intervention group comprised 3–6-year-old children who received an 8-week school-day intervention during implementation of the theme curriculum.Results: The 8-week treatment significantly reduced the activity level and foot-swinging episodes in children with sensory integration dysfunction, and obtained a medium-effect size. However, the level of improvement in the control group did not show any statistically significant change.Conclusion: Sensory processing strategies could improve activity levels in children with sensory integration dysfunction. However, this study was unable to exclude a developmental effect. The social validity results show that sensory processing strategies can be integrated into the theme curriculum and improve activity levels in children.Keywords: activity level, preschool inclusive classroom, sensory integration dysfunction, sensory processing strategy

  5. Adopted levels and derived limits for Ra-226 and the decision making processes concerning TENORM releases

    International Nuclear Information System (INIS)

    A fraction of a primary dose limit can be, in general, agreed upon as a dose related level to be adopted in decision-making processes. In the case of TENORM releases, fractions of primary dose levels for 226Ra, 228Ra, and 210Po may be of particular importance to establish adopted levels for 226Ra could be adopted at the highest portion of the natural background variation. Above such level, intervention and remedial action levels could also be adopted. All those levels would be fractions of the primary level, but translated in terms of derived limits expressed in practical units. Derived limits would then be calculated by using environmental models. In such approach 'critical groups' would have to be carefully defined and identified. In addition, the size of a critical group would be chosen to be used in environmental modeling. Site specific environmental models and parameters are desirable, though unavailable, or very difficult to obtain, in most cases. Thus, mathematical models and parameters of more generic nature are often used. A sensitive parametric analysis can make a ranking of the parameters used in a model, allowing one to choose how important each parameter will be for the model output. The paper will point out that when using the adopted levels and derived limits, as suggested above, the uncertainties and importance of the parameters entering an environmental model can make the difference for decision makers to take the right or wrong decision, as far as radiological protection is concerned. (author)

  6. Polymorphism of Crystalline Molecular Donors for Solution-Processed Organic Photovoltaics.

    Science.gov (United States)

    van der Poll, Thomas S; Zhugayevych, Andriy; Chertkov, Eli; Bakus, Ronald C; Coughlin, Jessica E; Teat, Simon J; Bazan, Guillermo C; Tretiak, Sergei

    2014-08-01

    Using ab initio calculations and classical molecular dynamics simulations coupled to complementary experimental characterization, four molecular semiconductors were investigated in vacuum, solution, and crystalline form. Independently, the molecules can be described as nearly isostructural, yet in crystalline form, two distinct crystal systems are observed with characteristic molecular geometries. The minor structural variations provide a platform to investigate the subtlety of simple substitutions, with particular focus on polymorphism and rotational isomerism. Resolved crystal structures offer an exact description of intermolecular ordering in the solid state. This enables evaluation of molecular binding energy in various crystallographic configurations to fully rationalize observed crystal packing on a basis of first-principle calculations of intermolecular interactions.

  7. Molecular characterization of dissolved organic matter through a desalination process by high resolution mass spectrometry.

    Science.gov (United States)

    Cortés-Francisco, Nuria; Caixach, Josep

    2013-09-01

    The effect of different water treatments such as ultrafiltration (UF) and reverse osmosis (RO) on dissolved organic matter (DOM) is still unknown. Electrospray ionization Fourier transform orbitrap mass spectrometry has been used to provide valuable information of marine DOM evolution through a desalination process on a molecular scale. In the present manuscript, the characterization of four real composite water samples from a desalination pilot plant installed in the coast of Barcelona (Spain) has been carried out. The sampling was performed on each point of the pilot plant: raw seawater (RSW), UF effluent, brine RO and permeate RO. The mass spectra of the different samples show several thousand peaks, however for the present screening study, only the mass range m/z 200-500 and the main signals in this mass range (relative intensities ≥1%) have been considered. The analysis of RSW and UF samples reveal that there is little effect on DOM by the UF pilot. However, when the water is treated on the RO an important change on DOM has been observed. The recurring periodical patterns found in RSW and UF are lost in Permeate RO sample. Compounds with more aliphatic character, with higher H/C ratio (H/Cav 1.72) are present in the Permeate and some of them have been tentatively identified as fatty acids.

  8. Folic acid: nutritional biochemistry, molecular biology, and role in disease processes.

    Science.gov (United States)

    Lucock, M

    2000-01-01

    This paper reviews the chemistry, metabolism, and molecular biology of folic acid, with a particular emphasis on how it is, or may be, involved in many disease processes. Folic acid prevents neural tube defects like spina bifida, while its ability to lower homocysteine suggests it might have a positive influence on cardiovascular disease. A role for this B vitamin in maintaining good health may, in fact, extend beyond these clinical conditions to encompass other birth defects, several types of cancer, dementia, affective disorders, Down's syndrome, and serious conditions affecting pregnancy outcome. The effect of folate in these conditions can be explained largely within the context of folate-dependent pathways leading to methionine and nucleotide biosynthesis, and genetic variability resulting from a number of common polymorphisms of folate-dependent enzymes involved in the homocysteine remethylation cycle. Allelic variants of folate genes that have a high frequency in the population, and that may play a role in disease formation include 677C --> T-MTHFR, 1298A --> C-MTHFR, 2756A --> G-MetSyn, and 66A --> G-MSR. Future work will probably uncover further polymorphisms of folate metabolism, and lead to a wider understanding of the interaction between this essential nutrient and the many genes which underpin its enzymatic utilization in a plethora of critical biosynthetic reactions, and which, under adverse nutritional conditions, may promote disease.

  9. Beyond Fullerenes: Designing Alternative Molecular Electron Acceptors for Solution-Processable Bulk Heterojunction Organic Photovoltaics.

    Science.gov (United States)

    Sauvé, Geneviève; Fernando, Roshan

    2015-09-17

    Organic photovoltaics (OPVs) are promising candidates for providing a low cost, widespread energy source by converting sunlight into electricity. Solution-processable active layers have predominantly consisted of a conjugated polymer donor blended with a fullerene derivative as the acceptor. Although fullerene derivatives have been the acceptor of choice, they have drawbacks such as weak visible light absorption and poor energy tuning that limit overall efficiencies. This has recently fueled new research to explore alternative acceptors that would overcome those limitations. During this exploration, one question arises: what are the important design principles for developing nonfullerene acceptors? It is generally accepted that acceptors should have high electron affinity, electron mobility, and absorption coefficient in the visible and near-IR region of the spectra. In this Perspective, we argue that alternative molecular acceptors, when blended with a conjugated polymer donor, should also have large nonplanar structures to promote nanoscale phase separation, charge separation and charge transport in blend films. Additionally, new material design should address the low dielectric constant of organic semiconductors that have so far limited their widespread application.

  10. Efficient molecular dynamics simulations with many-body potentials on graphics processing units

    CERN Document Server

    Fan, Zheyong; Vierimaa, Ville; Harju, Ari

    2016-01-01

    Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently [Phys. Rev. B 92 (2015) 094301]. In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potentia...

  11. R-matrix Floquet theory of molecular multiphoton processes: II. Multiphoton ionization of H2

    International Nuclear Information System (INIS)

    Multiphoton ionization rates for H2 immersed in an intense linearly polarized laser field are calculated using the recently developed R-matrix Floquet theory of molecular multiphoton processes. We assume that the H2 molecule is aligned along the laser polarization direction and we adopt the fixed-nuclei approximation, in which the motion of the target electrons is calculated in the laser field and in the field of the nuclei, which are assumed to be fixed in space. An accurate multi-state wavefunction is employed to calculate one-, two- and four-photon ionization rates for H2 at several internuclear separations over a range of frequencies and intensities. Analysis of the ionization rates reveals the important role played both by resonances corresponding to Rydberg bound states converging to the H2+ ion ground state and by doubly excited states converging to the H2+ ion first excited state. These resonances give rise to resonant enhanced multiphoton ionization peaks in many of the ionization rates studied in this paper, and their possible role in controlling the vibrational population of the final H2+ ion is discussed. (author)

  12. Molecular dynamics simulation of the deposition process of hydrogenated diamond-like carbon (DLC) films

    Institute of Scientific and Technical Information of China (English)

    ZHANG YuJun; DONG GuangNeng; MAO JunHong; XIE YouBai

    2008-01-01

    The deposition process of hydrogenated diamond-like carbon (DLC) film greatly affects its frictional properties. In this study, CH3 radicals are selected as source species to deposit hydrogenated DLC films for molecular dynamics simulation. The growth and structural properties of hydrogenated DLC films are investigated and elucidated in detail. By comparison and statistical analysis, the authors find that the ratio of carbon to hydrogen in the films generally shows a monotonously increasing trend with the increase of impact energy. Carbon atoms are more reactive during deposition and more liable to bond with substrate atoms than hydrogen atoms. In addition, there exists a peak value of the number of hydrogen atoms deposited in hydrogenated DLC films. The trends of the variation are opposite on the two sides of this peak point, and itbecomes stable when impact energy is greater than 80 eV. The average relative density also indicates a rising trend along with the increment of impact energy, while it does not reach the saturation value until impact energy comes to 50 eV. The hydrogen content in source species is a key factor to determine the hydrogen content in hydrogenated DLC films. When the hydrogen content in source species is high, the hydrogen content in hydrogenated DLC films is accordingly high.

  13. Ultrafast two-dimensional NMR relaxometry for investigating molecular processes in real time.

    Science.gov (United States)

    Ahola, Susanna; Telkki, Ville-Veikko

    2014-06-01

    Nuclear spin-lattice (T1) and spin-spin (T2) relaxation times provide versatile information about the dynamics and structure of substances, such as proteins, polymers, porous media, and so forth. Multidimensional experiments increase the information content and resolution of NMR relaxometry, but they also multiply the measurement time. To overcome this issue, we present an efficient strategy for a single-scan measurement of a 2D T1-T2 correlation map. The method shortens the experimental time by one to three orders of magnitude as compared to the conventional method, offering an unprecedented opportunity to study molecular processes in real-time. We demonstrate that, despite the tremendous speed-up, the T1-T2 correlation maps determined by the single-scan method are in good agreement with the maps measured by the conventional method. The concept of the single-scan T1-T2 correlation experiment is applicable to a broad range of other multidimensional relaxation and diffusion experiments. PMID:24634359

  14. Separating and Stabilizing Phosphate from High-Level Radioactive Waste: Process Development and Spectroscopic Monitoring

    Energy Technology Data Exchange (ETDEWEB)

    Lumetta, Gregg J.; Braley, Jenifer C.; Peterson, James M.; Bryan, Samuel A.; Levitskaia, Tatiana G.

    2012-05-09

    Removing phosphate from alkaline high-level waste sludges at the Department of Energy's Hanford Site in Washington State is necessary to increase the waste loading in the borosilicate glass waste form that will be used to immobilize the highly radioactive fraction of these wastes. We are developing a process which first leaches phosphate from the high-level waste solids with aqueous sodium hydroxide, and then isolates the phosphate by precipitation with calcium oxide. Tests with actual tank waste confirmed that this process is an effective method of phosphate removal from the sludge and offers an additional option for managing the phosphorus in the Hanford tank waste solids. The presence of vibrationally active species, such as nitrate and phosphate ions, in the tank waste processing streams makes the phosphate removal process an ideal candidate for monitoring by Raman or infrared spectroscopic means. As a proof-of-principle demonstration, Raman and Fourier transform infrared (FTIR) spectra were acquired for all phases during a test of the process with actual tank waste. Quantitative determination of phosphate, nitrate, and sulfate in the liquid phases was achieved by Raman spectroscopy, demonstrating the applicability of Raman spectroscopy for the monitoring of these species in the tank waste process streams.

  15. The Role of Atomic and Molecular Processes in Magnetic Fusion Plasmas

    International Nuclear Information System (INIS)

    Plasma edge physics (plasmas with temperatures in the 1 to 100 eV range, near solid surfaces) has become a key issue in controlled nuclear fusion research. As for the physics of the fully ionized hot plasma core, appropriate dimensionless parameters have been identified: present fusion research acts like wind-channel experiments on downsized models, with respect to future fusion reactors. This is not longer possible for the plasma edge region due to dominant effects from atomic and surface processes. Integrated computational models comprising the physics of the plasma flow near boundaries, the atomic and molecular processes and the particle-surface interactions are the only tool to evaluate present experimental results (LHD, JT60, Tore Supra, JET,...) with respect to their relevance for future fusion power experiments (ITER) or a reactor.In particular proton and electron collisions with the hydrogenic molecules H2, O2, T2, DT, and their ions, play a key role in cooling and attenuating the magnetically confined plasma, before it hits exposed target surfaces. The surface released molecules travel in a bath of electrons and hydrogenic ions, with plasma temperatures (in the relevant region) in the 1 to 20 eV range, and typical (plasma) scale lengths are in the 1 to 10 cm range.Sample calculations with current fusion plasma edge codes, as e.g. used by the international design team for the ITER prototypical fusion reactor, applied to the tokamak with the highest divertor collisionality today (Alcator-C-Mod), are used to demonstrate these issues

  16. The level at which registered nurses utilise the nursing process in local-level primary health care practice in Namibia

    Directory of Open Access Journals (Sweden)

    Hermine Iita

    2016-02-01

    Full Text Available The purpose of this study was to explore and describe the use of the Nursing Process by registered nurses in local level primary health care practice in Namibia. The findings were used to serve as a basis to develop strategies to support registered nurses in their daily local PHC practice. A quantitative research approach using a survey design with self-report questionnaire was used. The population consisted of two groups. The first group consisted of 239 registered nurses working in Clinics, health Centers and in Outreach Programs. The second group consisted of 39 registered nurses supervisors of the registered nurses in these facilities. Quantitative, descriptive analysis was used to summarize and organize data using tables and figures as well as t-test and analysis of variance (ANOVA, where applicable. Five main problem areas were identified. It was concluded that strategies needed to be developed to support registered nurses in their daily local Primary health care practice. The development of strategies will be dealt with in a different paper.

  17. The performance assessment process for DOE low-level waste disposal facilities

    International Nuclear Information System (INIS)

    Safety of the low-level waste disposal facilities, as well as al US DOE facilities, is a primary criterion in their design and operation. Safety of low-level waste disposal facilities is evaluated from two perspectives. Operational safety is evaluated based on the perceived level of hazard of the operation. The safety evaluations vary from simple safety assessments to very complex safety analysis reports, depending on the degree of hazard associated with the facility operation. Operational requirements for the Department's low-level waste disposal facilities, including long-term safety are contained in DOE Order 5820.2A, Radioactive Waste Management (1). This paper will focus on the process of conducting long-term performance analyses rather than on operational safety analysis

  18. Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties.

    Science.gov (United States)

    Shi, Wen; Zhao, Tianqi; Xi, Jinyang; Wang, Dong; Shuai, Zhigang

    2015-10-14

    Tuning carrier concentration via chemical doping is the most successful strategy to optimize the thermoelectric figure of merit. Nevertheless, how the dopants affect charge transport is not completely understood. Here we unravel the doping effects by explicitly including the scattering of charge carriers with dopants on thermoelectric properties of poly(3,4-ethylenedioxythiophene), PEDOT, which is a p-type thermoelectric material with the highest figure of merit reported. We corroborate that the PEDOT exhibits a distinct transition from the aromatic to quinoid-like structure of backbone, and a semiconductor-to-metal transition with an increase in the level of doping. We identify a close-to-unity charge transfer from PEDOT to the dopant, and find that the ionized impurity scattering dominates over the acoustic phonon scattering in the doped PEDOT. By incorporating both scattering mechanisms, the doped PEDOT exhibits mobility, Seebeck coefficient and power factors in very good agreement with the experimental data, and the lightly doped PEDOT exhibits thermoelectric properties superior to the heavily doped one. We reveal that the thermoelectric transport is highly anisotropic in ordered crystals, and suggest to utilize large power factors in the direction of polymer backbone and low lattice thermal conductivity in the stacking and lamellar directions, which is viable in chain-oriented amorphous nanofibers.

  19. Site-scale process integration and utility optimization with multi-level energy requirement definition

    International Nuclear Information System (INIS)

    Highlights: • A methodology for energy efficiency of large-scale chemical plants is developed. • A multi-level data extraction for energy requirement definition is introduced. • The practice of total site integration with the combination of levels is shown. • The suitable utilities are integrated and optimized for different proposals. • A Pareto analysis is performed to find the optimum combination of levels. - Abstract: This study presents a methodology based on process integration techniques to improve the energy efficiency of a large-scale chemical plant. The key to the approach is to represent the energy requirements with different heat transfer interfaces. Considering difficulties of data extraction for a large-scale plant, a multi-level data extraction scheme is introduced based on different heat transfer interfaces and includes five levels of growing complexity: black-box, grey-box, white-box, simple-model and detailed-model analysis. A combination of these levels instead of a single definition for the energy requirement has been applied on an industrial case study. Different steps of the approach are explained in detail and their potential are highlighted. The Single Process Integration (SPI) and Total Site Integration (TSI) has been performed and revealed that a higher potential of heat recovery could be driven through the TSI. The optimized site utility integration together with heat recovery improvement scenarios have considerably increased the energy saving potential in our case study. A multi-objective optimization has also been performed to find the optimum combination of units with different energy requirement levels. In conclusion, results from our case study have indicated that using a combination of different energy requirement levels will reduce the required modification of the actual site configuration

  20. Chemical Genetics — A Versatile Method to Combine Science and Higher Level Teaching in Molecular Genetics

    Directory of Open Access Journals (Sweden)

    Björn Sandrock

    2012-10-01

    Full Text Available Phosphorylation is a key event in many cellular processes like cell cycle, transformation of environmental signals to transcriptional activation or polar growth. The chemical genetics approach can be used to analyse the effect of highly specific inhibition in vivo and is a promising method to screen for kinase targets. We have used this approach to study the role of the germinal centre kinase Don3 during the cell division in the phytopathogenic fungus Ustilago maydis. Due to the easy determination of the don3 phenotype we have chosen this approach for a genetic course for M.Sc. students and for IMPRS (International Max-Planck research school students. According to the principle of “problem-based learning” the aim of this two-week course is to transfer knowledge about the broad spectrum of kinases to the students and that the students acquire the ability to design their own analog-sensitive kinase of interest. In addition to these training goals, we benefit from these annual courses the synthesis of basic constructs for genetic modification of several kinases in our model system U. maydis.

  1. Research Frontiers in Bioinspired Energy: Molecular-Level Learning from Natural Systems: A Workshop

    Energy Technology Data Exchange (ETDEWEB)

    Zolandz, Dorothy

    2012-03-28

    An interactive, multidisciplinary, public workshop, organized by a group of experts in biochemistry, biophysics, chemical and biomolecular engineering, chemistry, microbial metabolism, and protein structure and function, was held on January 6-7, 2011 in Washington, DC. Fundamental insights into the biological energy capture, storage, and transformation processes provided by speakers was featured in this workshop which included topics such as microbes living in extreme environments such as hydrothermal vents or caustic soda lakes (extremophiles) provided a fascinating basis for discussing the exploration and development of new energy systems. Breakout sessions and extended discussions among the multidisciplinary groups of participants in the workshop fostered information sharing and possible collaborations on future bioinspired research. Printed and web-based materials that summarize the committee's assessment of what transpired at the workshop were prepared to advance further understanding of fundamental chemical properties of biological systems within and between the disciplines. In addition, webbased materials (including two animated videos) were developed to make the workshop content more accessible to a broad audience of students and researchers working across disciplinary boundaries. Key workshop discussion topics included: Exploring and identifying novel organisms; Identifying patterns and conserved biological structures in nature; Exploring and identifying fundamental properties and mechanisms of known biological systems; Supporting current, and creating new, opportunities for interdisciplinary education, training, and outreach; and Applying knowledge from biology to create new devices and sustainable technology.

  2. Ultrafast in cellulo photoinduced dynamics processes of the paradigm molecular light switch [Ru(bpy)2dppz]2+

    Science.gov (United States)

    de La Cadena, Alejandro; Davydova, Dar’Ya; Tolstik, Tatiana; Reichardt, Christian; Shukla, Sapna; Akimov, Denis; Heintzmann, Rainer; Popp, Jürgen; Dietzek, Benjamin

    2016-09-01

    An in cellulo study of the ultrafast excited state processes in the paradigm molecular light switch [Ru(bpy)2dppz]2+ by localized pump-probe spectroscopy is reported for the first time. The localization of [Ru(bpy)2dppz]2+ in HepG2 cells is verified by emission microscopy and the characteristic photoinduced picosecond dynamics of the molecular light switch is observed in cellulo. The observation of the typical phosphorescence stemming from a 3MLCT state suggests that the [Ru(bpy)2dppz]2+ complex intercalates with the DNA in the nucleus. The results presented for this benchmark coordination compound reveal the necessity to study the photoinduced processes in coordination compounds for intracellular use, e.g. as sensors or as photodrugs, in the actual biological target environment in order to derive a detailed molecular mechanistic understanding of the excited-state properties of the systems in the actual biological target environment.

  3. Neighborhood-level social processes and substantiated cases of child maltreatment.

    Science.gov (United States)

    Molnar, Beth E; Goerge, Robert M; Gilsanz, Paola; Hill, Andrea; Subramanian, S V; Holton, John K; Duncan, Dustin T; Beatriz, Elizabeth D; Beardslee, William R

    2016-01-01

    Child maltreatment is a preventable public health problem. Research has demonstrated that neighborhood structural factors (e.g. poverty, crime) can influence the proportion of a neighborhood's children who are victims of maltreatment. A newer strategy is the identification of potentially modifiable social processes at the neighborhood level that can also influence maltreatment. Toward this end, this study examines neighborhood-level data (maltreatment cases substantiated by Illinois' child protection agency, 1995-2005, social processes measured by the Project on Human Development in Chicago Neighborhoods, U.S. Census data, proportions of neighborhoods on public assistance, and crime data) that were linked across clusters of contiguous, relatively homogenous Chicago, IL census tracts with respect to racial/ethnic and socioeconomic composition. Our analysis-an ecological-level, repeated cross-sectional design utilizing random-intercept logit models-with a sensitivity analysis using spatial models to control for spatial autocorrelation-revealed consistent associations between neighborhood social processes and maltreatment. Neighborhoods higher in collective efficacy, intergenerational closure, and social networks, and lower in disorder had lower proportions of neglect, physical abuse, and sexual abuse substantiated cases, controlling for differences in structural factors. Higher collective efficacy and social network size also predicted a lower proportion of substance-exposed infants. This research indicates that strategies to mobilize neighborhood-level protective factors may decrease child maltreatment more effectively than individual and family-focused efforts alone. PMID:26684963

  4. Encapsulation of lycopene using spray-drying and molecular inclusion processes

    Directory of Open Access Journals (Sweden)

    Itaciara Larroza Nunes

    2007-09-01

    Full Text Available This study aimed to obtain encapsulated lycopene in a powder form, using either spray-drying or molecular inclusion with beta -cyclodextrin ( beta -CD followed by freeze-drying. The encapsulation efficiency using spray-drying ranged from 94 to 96%, with an average yield of 51%, with microcapsules showing superficial indentations and lack of cracks and breakages. Lycopene- beta -CD complexes were only formed at a molar ratio of 1:4, and irregular structures of different sizes that eventually formed aggregates, similar to those of beta -CD, were observed after freeze-drying. About 50% of the initial lycopene did not form complexes with beta -CD. Lycopene purity increased from 96.4 to 98.1% after spray-drying, whereas lycopene purity decreased from 97.7 to 91.3% after complex formation and freeze-drying. Both the drying processes yielded pale-pink, dry, free-flowing powders.Técnicas de encapsulamento, como "spray-drying" e formação de complexos por inclusão com ciclodextrinas, vêm sendo avaliadas para viabilizar a adição de carotenóides em sistemas hidrofílicos e aumentar a sua estabilidade durante o processamento e estocagem. Portanto, o objetivo do presente trabalho foi obter licopeno encapsulado na forma de pó, utilizando processos de "spray-drying" ou de inclusão molecular com beta -ciclodextrina (CD seguido de liofilização. A eficiência do encapsulamento utilizando "spray-drying" variou de 94 a 96% e o rendimento médio foi de 51%, com as microcápsulas apresentando indentações superficiais, porém sem falhas ou aberturas na superfície. A formação de complexo licopeno- beta -CD ocorreu apenas quando utilizada razão molar de 1:4, e estruturas irregulares de diferentes tamanhos que eventualmente formaram agregados, similares às da beta -CD, foram observadas após liofilização. O licopeno não complexado neste processo ficou em torno de 50%. A pureza do licopeno (% área do all-trans-licopeno aumentou de 96,4 para 98,1% ap

  5. A new look at the atomic level virial stress: on continuum-molecular system equivalence

    Science.gov (United States)

    Zhou, Min

    2003-09-01

    The virial stress is the most commonly used definition of stress in discrete particle systems. This quantity includes two parts. The first part depends on the mass and velocity (or, in some versions, the fluctuation part of the velocity) of atomic particles, reflecting an assertion that mass transfer causes mechanical stress to be applied on stationary spatial surfaces external to an atomic-particle system. The second part depends on interatomic forces and atomic positions, providing a continuum measure for the internal mechanical interactions between particles. Historic derivations of the virial stress include generalization from the virial theorem of Clausius (1870) for gas pressure and solution of the spatial equation of balance of momentum. The virial stress is stress-like a measure for momentum change in space. This paper shows that, contrary to the generally accepted view, the virial stress is not a measure for mechanical force between material points and cannot be regarded as a measure for mechanical stress in any sense. The lack of physical significance is both at the individual atom level in a time-resolved sense and at the system level in a statistical sense. It is demonstrated that the interatomic force term alone is a valid stress measure and can be identified with the Cauchy stress. The proof in this paper consists of two parts. First, for the simple conditions of rigid translation, uniform tension and tension with thermal oscillations, the virial stress yields clearly erroneous interpretations of stress. Second, the conceptual flaw in the generalization from the virial theorem for gas pressure to stress and the confusion over spatial and material equations of balance of momentum in theoretical derivations of the virial stress that led to its erroneous acceptance as the Cauchy stress are pointed out. Interpretation of the virial stress as a measure for mechanical force violates balance of momentum and is inconsistent with the basic definition of stress

  6. Molecular mapping to species level of the tonsillar crypt microbiota associated with health and recurrent tonsillitis.

    Directory of Open Access Journals (Sweden)

    Anders Jensen

    Full Text Available The human palatine tonsils, which belong to the central antigen handling sites of the mucosal immune system, are frequently affected by acute and recurrent infections. This study compared the microbiota of the tonsillar crypts in children and adults affected by recurrent tonsillitis with that of healthy adults and children with tonsillar hyperplasia. An in-depth 16S rRNA gene based pyrosequencing approach combined with a novel strategy that included phylogenetic analysis and detection of species-specific sequence signatures enabled identification of the major part of the microbiota to species level. A complex microbiota consisting of between 42 and 110 taxa was demonstrated in both children and adults. This included a core microbiome of 12 abundant genera found in all samples regardless of age and health status. Yet, Haemophilus influenzae, Neisseria species, and Streptococcus pneumoniae were almost exclusively detected in children. In contrast, Streptococcus pseudopneumoniae was present in all samples. Obligate anaerobes like Porphyromonas, Prevotella, and Fusobacterium were abundantly present in children, but the species diversity of Porphyromonas and Prevotella was larger in adults and included species that are considered putative pathogens in periodontal diseases, i.e. Porphyromonas gingivalis, Porphyromonas endodontalis, and Tannerella forsythia. Unifrac analysis showed that recurrent tonsillitis is associated with a shift in the microbiota of the tonsillar crypts. Fusobacterium necrophorum, Streptococcus intermedius and Prevotella melaninogenica/histicola were associated with recurrent tonsillitis in adults, whereas species traditionally associated with acute tonsillitis like pyogenic streptococci and Staphylococcus aureus were scarce. The findings suggest that recurrent tonsillitis is a polymicrobial infection in which interactions within consortia of taxa play an etiologic role. The study contributes to the human microbiome data, to the

  7. Effective Application of a Quality System in the Donation Process at Hospital Level.

    Science.gov (United States)

    Trujnara, M; Czerwiński, J; Osadzińska, J

    2016-06-01

    This article describes the application of a quality system at the hospital level at the Multidisciplinary Hospital in Warsaw-Międzylesie in Poland. A quality system of hospital procedures (in accordance with the ISO system 9001:2008) regarding the donation process, from the identification of a possible donor to the retrieval of organs, was applied there in 2014. Seven independent documents about hospital procedures, were designed to cover the entire process of donation. The number of donors identified increased after the application of the quality system. The reason for this increase is, above all, the cooperation of the well-trained team of specialists who have been engaged in the process of donation for many years, but formal procedures certainly organize the process and make it easier.

  8. Teaching the Process of Molecular Phylogeny and Systematics: A Multi-Part Inquiry-Based Exercise

    Science.gov (United States)

    Lents, Nathan H.; Cifuentes, Oscar E.; Carpi, Anthony

    2010-01-01

    Three approaches to molecular phylogenetics are demonstrated to biology students as they explore molecular data from "Homo sapiens" and four related primates. By analyzing DNA sequences, protein sequences, and chromosomal maps, students are repeatedly challenged to develop hypotheses regarding the ancestry of the five species. Although these…

  9. Determination of trans fatty acid levels by FTIR in processed foods in Australia.

    Science.gov (United States)

    McCarthy, Justine; Barr, Daniel; Sinclair, Andrew

    2008-01-01

    Health authorities around the world advise 'limiting consumption of trans fatty acid', however in Australia the trans fatty acid (TFA) content is not required to be listed in the nutrition information panel unless a declaration or nutrient claim is made about fatty acids or cholesterol. Since there is limited knowledge about trans fatty acid levels in processed foods available in Australia, this study aimed to determine the levels of TFA in selected food items known to be sources of TFA from previously published studies. Food items (n=92) that contain vegetable oil and a total fat content greater than 5% were included. This criterion was used in conjunction with a review of similar studies where food items were found to contain high levels of trans fatty acids. Lipids were extracted using solvents. Gravimetric methods were used to determine total fat content and trans fatty acid levels were quantified by Attenuated Total Reflectance Fourier Transform Infrared spectroscopy. High levels of trans fatty acids were found in certain items in the Australian food supply, with a high degree of variability. Of the samples analysed, 13 contained greater than 1 g of trans fatty acids per serving size, the highest value was 8.1 g/serving. Apart from when the nutrition information panel states that the content is less than a designated low level, food labels sold in Australia do not indicate trans fatty acid levels. We suggested that health authorities seek ways to assist consumers to limit their intakes of trans fatty acids. PMID:18818158

  10. Molecular Processes Underlying the Structure and Assembly of Thin Films and Nanoparticles at Complex interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Richmond, Geraldine [Univ. of Oregon, Eugene, OR (United States)

    2016-06-03

    Since 1995 we have pursued a number of different studies that are quite diverse in nature but with the common theme of using novel laser based methods to study important processes at buried interfaces. Studies of Corrosion, Passivation on n-GaAs(100)Methanol Photoelectrochemical Cell In these studies we have used picosecond photoluminescence and electrochemical studies to understand the GaAs/methanol interface. In our most extensive set of studies we conducted photo-illumination and XPS experiments to understand the chemistry occurring in the GaAs/methanol photoelectrochemical during photoexcitation. An important distinction between photocorrosion and photoetching of GaAs is elucidated by these studies. The dependence of GaAs photocorrosion on light intensity has been explored to better understand intrinsic differences between the lamplight studies and the picosecond photoluminescence studies. The effect of coating the GaAs with a sulfide layer prior to immersion in the cell has also been explored. This last result has led us to examine n-GaAs as a function of crystallographic orientation after exposure to aqueous Na2S containing solutions has been studied as a function of crystallographic orientation of the GaAs surface. The (100) and (110) surfaces are relatively similar, with significant amounts of As-S species present at the interface. The (111)B surface lacks this constituent, but shows significant amounts of metallic As. The XPS results have been correlated with the results of previous photocorrosion and passivation studies conducted in a photoelectrochemical cell. The studies indicate that the metallic As present at (111)B surface contributes strongly to the large surface recombination velocity found there, and to the inability of Na2S to passivate the (111)B surface. SAMS Under Water: Water Molecular Structure and Bonding at Hydrophobic Surfaces In these DOE sponsored studies we have been interested in learning the similarities and

  11. eQTL Regulating Transcript Levels Associated with Diverse Biological Processes in Tomato.

    Science.gov (United States)

    Ranjan, Aashish; Budke, Jessica M; Rowland, Steven D; Chitwood, Daniel H; Kumar, Ravi; Carriedo, Leonela; Ichihashi, Yasunori; Zumstein, Kristina; Maloof, Julin N; Sinha, Neelima R

    2016-09-01

    Variation in gene expression, in addition to sequence polymorphisms, is known to influence developmental, physiological, and metabolic traits in plants. Genetic mapping populations have facilitated identification of expression quantitative trait loci (eQTL), the genetic determinants of variation in gene expression patterns. We used an introgression population developed from the wild desert-adapted Solanum pennellii and domesticated tomato (Solanum lycopersicum) to identify the genetic basis of transcript level variation. We established the effect of each introgression on the transcriptome and identified approximately 7,200 eQTL regulating the steady-state transcript levels of 5,300 genes. Barnes-Hut t-distributed stochastic neighbor embedding clustering identified 42 modules revealing novel associations between transcript level patterns and biological processes. The results showed a complex genetic architecture of global transcript abundance pattern in tomato. Several genetic hot spots regulating a large number of transcript level patterns relating to diverse biological processes such as plant defense and photosynthesis were identified. Important eQTL regulating transcript level patterns were related to leaf number and complexity as well as hypocotyl length. Genes associated with leaf development showed an inverse correlation with photosynthetic gene expression, but eQTL regulating genes associated with leaf development and photosynthesis were dispersed across the genome. This comprehensive eQTL analysis details the influence of these loci on plant phenotypes and will be a valuable community resource for investigations on the genetic effects of eQTL on phenotypic traits in tomato. PMID:27418589

  12. Molecular phylogeny of the Astrophorida (Porifera, Demospongiae(p reveals an unexpected high level of spicule homoplasy.

    Directory of Open Access Journals (Sweden)

    Paco Cárdenas

    Full Text Available BACKGROUND: The Astrophorida (Porifera, Demospongiae(p is geographically and bathymetrically widely distributed. Systema Porifera currently includes five families in this order: Ancorinidae, Calthropellidae, Geodiidae, Pachastrellidae and Thrombidae. To date, molecular phylogenetic studies including Astrophorida species are scarce and offer limited sampling. Phylogenetic relationships within this order are therefore for the most part unknown and hypotheses based on morphology largely untested. Astrophorida taxa have very diverse spicule sets that make them a model of choice to investigate spicule evolution. METHODOLOGY/PRINCIPAL FINDINGS: With a sampling of 153 specimens (9 families, 29 genera, 89 species covering the deep- and shallow-waters worldwide, this work presents the first comprehensive molecular phylogeny of the Astrophorida, using a cytochrome c oxidase subunit I (COI gene partial sequence and the 5' end terminal part of the 28S rDNA gene (C1-D2 domains. The resulting tree suggested that i the Astrophorida included some lithistid families and some Alectonidae species, ii the sub-orders Euastrophorida and Streptosclerophorida were both polyphyletic, iii the Geodiidae, the Ancorinidae and the Pachastrellidae were not monophyletic, iv the Calthropellidae was part of the Geodiidae clade (Calthropella at least, and finally that v many genera were polyphyletic (Ecionemia, Erylus, Poecillastra, Penares, Rhabdastrella, Stelletta and Vulcanella. CONCLUSION: The Astrophorida is a larger order than previously considered, comprising ca. 820 species. Based on these results, we propose new classifications for the Astrophorida using both the classical rank-based nomenclature (i.e., Linnaean classification and the phylogenetic nomenclature following the PhyloCode, independent of taxonomic rank. A key to the Astrophorida families, sub-families and genera incertae sedis is also included. Incongruences between our molecular tree and the current

  13. Molecular dynamics at the receptor level of immunodominant myelin oligodendrocyte glycoprotein 35-55 epitope implicated in multiple sclerosis.

    Science.gov (United States)

    Yannakakis, Mary Patricia; Tzoupis, Haralambos; Michailidou, Elena; Mantzourani, Efthimia; Simal, Carmen; Tselios, Theodore

    2016-07-01

    Multiple Sclerosis (MS) is a common autoimmune disease whereby myelin is destroyed by the immune system. The disease is triggered by the stimulation of encephalitogenic T-cells via the formation of a trimolecular complex between the Human Leukocyte Antigen (HLA), an immunodominant epitope of myelin proteins and T-cell Receptor (TCR). Myelin Oligodendrocyte Glycoprotein (MOG) is located on the external surface of myelin and has been implicated in MS induction. The immunodominant 35-55 epitope of MOG is widely used for in vivo biological evaluation and immunological studies that are related with chronic Experimental Autoimmune Encephalomyelitis (EAE, animal model of MS), inflammatory diseases and MS. In this report, Molecular Dynamics (MD) simulations were used to explore the interactions of MOG35-55 at the receptor level. A detailed mapping of the developed interactions during the creation of the trimolecular complex is reported. This is the first attempt to gain an understanding of the molecular recognition of the MOG35-55 epitope by the HLA and TCR receptors. During the formation of the trimolecular complex, the residues Arg(41) and Arg(46) of MOG35-55 have been confirmed to serve as TCR anchors while Tyr(40) interacts with HLA. The present structural findings indicate that the Arg at positions 41 and 46 is a key residue for the stimulation of the encephalitogenic T-cells. PMID:27388119

  14. Pushing CT and MR Imaging to the Molecular Level for Studying the “Omics”: Current Challenges and Advancements

    Directory of Open Access Journals (Sweden)

    Hsuan-Ming Huang

    2014-01-01

    Full Text Available During the past decade, medical imaging has made the transition from anatomical imaging to functional and even molecular imaging. Such transition provides a great opportunity to begin the integration of imaging data and various levels of biological data. In particular, the integration of imaging data and multiomics data such as genomics, metabolomics, proteomics, and pharmacogenomics may open new avenues for predictive, preventive, and personalized medicine. However, to promote imaging-omics integration, the practical challenge of imaging techniques should be addressed. In this paper, we describe key challenges in two imaging techniques: computed tomography (CT and magnetic resonance imaging (MRI and then review existing technological advancements. Despite the fact that CT and MRI have different principles of image formation, both imaging techniques can provide high-resolution anatomical images while playing a more and more important role in providing molecular information. Such imaging techniques that enable single modality to image both the detailed anatomy and function of tissues and organs of the body will be beneficial in the imaging-omics field.

  15. A new technique for processing airborne gamma ray spectrometry data for mapping low level contaminations

    Energy Technology Data Exchange (ETDEWEB)

    Aage, H.K. E-mail: hka@iau.dtu.dk; Korsbech, U.; Bargholz, K.; Hovgaard, J

    1999-12-01

    A new technique for processing airborne gamma ray spectrometry data has been developed. It is based on the noise adjusted singular value decomposition method introduced by Hovgaard in 1997. The new technique opens for mapping of very low contamination levels. It is tested with data from Latvia where the remaining contamination from the 1986 Chernobyl accident together with fallout from the atmospheric nuclear weapon tests includes {sup 137}Cs at levels often well below 1 kBq/m{sup 2} equivalent surface contamination. The limiting factors for obtaining reliable results are radon in the air, spectrum stability and accurate altitude measurements.

  16. A risk governance approach for high-level waste in Belgium: A process appraisal

    Energy Technology Data Exchange (ETDEWEB)

    Laes, Erik (Flemish Inst. for Technological Research (VITO)/Univ. of Antwerp, Div. Transition Energy and Environment, Mol (Belgium)), e-mail: erik.laes@vito.be; Eggermont, Gilbert (Free Univ. of Brussels (VUB), Brussels (Belgium)); Bombaerts, Gunter ((Belgium))

    2010-09-15

    The Belgian nuclear waste management organisation (NIRAS-ONDRAF) has recently started up a public debate on the strategic waste management options for the intermediate- and high-level radioactive waste (cat. B and C waste). This public debate takes place in the context of a (mandatory) strategic environmental impact assessment (SEA) procedure. The paper proposes a critical investigation of four interrelated aspects of this procedure from the point of view of 'good governance': assessment of the remaining uncertainties, guardianship of the democratic process, the organisation of expertise and the interpretation of transgenerational ethics and distributive justice in the new crisis context of globalization and failure of electricity liberalisation. We argue that - in spite of the overall soundness of the geological disposal option - many uncertainties remain: a new technical concept needs to be demonstrated and international financial management needs to be organised. On the process side we argue that although NIRAS-ONDRAF can take up a role as initiator of a public participation process, it can hardly act as a guardian of this process. The debate must be lifted above the local level, opened up to new actors with an active role of the safety authorities and guarded by a non-involved organisation. A condition for success is the creation of critical awareness and the capacity to manage controversy in future with critical expertise. Referring to the RISCOM model for transparent risk communication, we suggest some improvements to the process that is currently taking place

  17. MOLECULAR REPLICATOR DYNAMICS

    OpenAIRE

    BÄRBEL M. R. STADLER; Stadler, Peter F

    2003-01-01

    Template-dependent replication at the molecular level is the basis of reproduction in nature. A detailed understanding of the peculiarities of the chemical reaction kinetics associated with replication processes is therefore an indispensible prerequisite for any understanding of evolution at the molecular level. Networks of interacting self-replicating species can give rise to a wealth of different dynamical phenomena, from competitive exclusion to permanent coexistence, from global stability...

  18. Levels of participation and interactional issue framing in a water area planning process

    OpenAIRE

    Francois, G; A. Dewulf; Taillieu, T.

    2008-01-01

    Session 1-2 Levels of participation and their impact on interactional issue framing in a water area planning process Greet François 1, Art Dewulf 2, Tharsi Taillieu 1 1 K.U.Leuven - Research group for Work, Organisational and Personnel Psychology 2 Wageningen University - Public Administration and Policy Group This paper is an analysis of a participatory process to define a water management plan for the area between the Kromme Rijn and the Amsterdam-Rijn canal in The Netherlands. The waterboa...

  19. An analytical hierarchy process for decision making of high-level-waste management

    International Nuclear Information System (INIS)

    To prove the existence value of nuclear technology for the world of post cold war, demonstration of safe rad-waste disposal is essential. High-level-waste (HLW) certainly is the key issue to be resolved. To assist a rational and persuasive process on various disposal options, an Analytical Hierarchy Process (AHP) for the decision making of HLW management is presented. The basic theory and rationale are discussed, and applications are shown to illustrate the usefulness of the AHP. The authors wish that the AHP can provide a better direction for the current doomed situations of Taiwan nuclear industry, and to exchange with other countries for sharing experiences on the HLW management

  20. Exploration of a digital audio processing platform using a compositional system level performance estimation framework

    DEFF Research Database (Denmark)

    Tranberg-Hansen, Anders Sejer; Madsen, Jan

    2009-01-01

    This paper presents the application of a compositional simulation based system-level performance estimation framework on a non-trivial industrial case study. The case study is provided by the Danish company Bang & Olufsen ICEpower a/s and focuses on the exploration of a digital mobile audio...... processing platform. A short overview of the compositional performance estimation framework used is given followed by a presentation of how it is used for performance estimation using an iterative refinement process towards the final implementation. Finally, an evaluation in terms of accuracy and speed...

  1. 2D Confined-Space Assisted Growth of Molecular-Level-Thick Polypyrrole Sheets with High Conductivity and Transparency.

    Science.gov (United States)

    Yang, Yang; Wang, Dong; Wu, Yongjin; Tian, Xiaorui; Qin, Haili; Hu, Liang; Zhang, Ting; Ni, Weihai; Jin, Jian

    2016-04-01

    Herein, the use of a 2D soft template system composed of hundred-nanometer-thick water/ethanol mixed layers sandwiched by lamellar bilayer membranes of a self-assembled amphiphilic molecule to produce ultrathin polyprrole (PPy) with a uniform thickness as thin as 3.8 nm and with large dimensions (>2 μm(2)) is presented. The obtained PPy nanosheets exhibit regioregularity with ordered chain alignment where the polymer chains in the nanosheets produced are well aligned with a clear interchain spacing as confirmed by small-angle X-ray scattering measurement. The molecular-level-thick PPy nanosheets exhibit extremely high conductivity up to 1330 S m(-1), thanks to the ordered alignment of polymer chains in the nanosheets, and a high transparency in both the visible region (transmittance >99%) and near-infrared region (transmittance >93%).

  2. 2D Confined-Space Assisted Growth of Molecular-Level-Thick Polypyrrole Sheets with High Conductivity and Transparency.

    Science.gov (United States)

    Yang, Yang; Wang, Dong; Wu, Yongjin; Tian, Xiaorui; Qin, Haili; Hu, Liang; Zhang, Ting; Ni, Weihai; Jin, Jian

    2016-04-01

    Herein, the use of a 2D soft template system composed of hundred-nanometer-thick water/ethanol mixed layers sandwiched by lamellar bilayer membranes of a self-assembled amphiphilic molecule to produce ultrathin polyprrole (PPy) with a uniform thickness as thin as 3.8 nm and with large dimensions (>2 μm(2) ) is presented. The obtained PPy nanosheets exhibit regioregularity with ordered chain alignment where the polymer chains in the nanosheets produced are well aligned with a clear interchain spacing as confirmed by small-angle X-ray scattering measurement. The molecular-level-thick PPy nanosheets exhibit extremely high conductivity up to 1330 S m(-1) , thanks to the ordered alignment of polymer chains in the nanosheets, and a high transparency in both the visible region (transmittance >99%) and near-infrared region (transmittance >93%). PMID:26833631

  3. Convergent Evolution of Hemoglobin Function in High-Altitude Andean Waterfowl Involves Limited Parallelism at the Molecular Sequence Level.

    Directory of Open Access Journals (Sweden)

    Chandrasekhar Natarajan

    2015-12-01

    Full Text Available A fundamental question in evolutionary genetics concerns the extent to which adaptive phenotypic convergence is attributable to convergent or parallel changes at the molecular sequence level. Here we report a comparative analysis of hemoglobin (Hb function in eight phylogenetically replicated pairs of high- and low-altitude waterfowl taxa to test for convergence in the oxygenation properties of Hb, and to assess the extent to which convergence in biochemical phenotype is attributable to repeated amino acid replacements. Functional experiments on native Hb variants and protein engineering experiments based on site-directed mutagenesis revealed the phenotypic effects of specific amino acid replacements that were responsible for convergent increases in Hb-O2 affinity in multiple high-altitude taxa. In six of the eight taxon pairs, high-altitude taxa evolved derived increases in Hb-O2 affinity that were caused by a combination of unique replacements, parallel replacements (involving identical-by-state variants with independent mutational origins in different lineages, and collateral replacements (involving shared, identical-by-descent variants derived via introgressive hybridization. In genome scans of nucleotide differentiation involving high- and low-altitude populations of three separate species, function-altering amino acid polymorphisms in the globin genes emerged as highly significant outliers, providing independent evidence for adaptive divergence in Hb function. The experimental results demonstrate that convergent changes in protein function can occur through multiple historical paths, and can involve multiple possible mutations. Most cases of convergence in Hb function did not involve parallel substitutions and most parallel substitutions did not affect Hb-O2 affinity, indicating that the repeatability of phenotypic evolution does not require parallelism at the molecular level.

  4. Convergent Evolution of Hemoglobin Function in High-Altitude Andean Waterfowl Involves Limited Parallelism at the Molecular Sequence Level.

    Science.gov (United States)

    Natarajan, Chandrasekhar; Projecto-Garcia, Joana; Moriyama, Hideaki; Weber, Roy E; Muñoz-Fuentes, Violeta; Green, Andy J; Kopuchian, Cecilia; Tubaro, Pablo L; Alza, Luis; Bulgarella, Mariana; Smith, Matthew M; Wilson, Robert E; Fago, Angela; McCracken, Kevin G; Storz, Jay F

    2015-12-01

    A fundamental question in evolutionary genetics concerns the extent to which adaptive phenotypic convergence is attributable to convergent or parallel changes at the molecular sequence level. Here we report a comparative analysis of hemoglobin (Hb) function in eight phylogenetically replicated pairs of high- and low-altitude waterfowl taxa to test for convergence in the oxygenation properties of Hb, and to assess the extent to which convergence in biochemical phenotype is attributable to repeated amino acid replacements. Functional experiments on native Hb variants and protein engineering experiments based on site-directed mutagenesis revealed the phenotypic effects of specific amino acid replacements that were responsible for convergent increases in Hb-O2 affinity in multiple high-altitude taxa. In six of the eight taxon pairs, high-altitude taxa evolved derived increases in Hb-O2 affinity that were caused by a combination of unique replacements, parallel replacements (involving identical-by-state variants with independent mutational origins in different lineages), and collateral replacements (involving shared, identical-by-descent variants derived via introgressive hybridization). In genome scans of nucleotide differentiation involving high- and low-altitude populations of three separate species, function-altering amino acid polymorphisms in the globin genes emerged as highly significant outliers, providing independent evidence for adaptive divergence in Hb function. The experimental results demonstrate that convergent changes in protein function can occur through multiple historical paths, and can involve multiple possible mutations. Most cases of convergence in Hb function did not involve parallel substitutions and most parallel substitutions did not affect Hb-O2 affinity, indicating that the repeatability of phenotypic evolution does not require parallelism at the molecular level.

  5. Weld transference modes identification through sound pressure level in GMAW process

    Directory of Open Access Journals (Sweden)

    S.C. Absi Alfaro

    2008-07-01

    Full Text Available Purpose: One of the most used processes in the industry is GMAW, in this welding process there is physical phenomena such as the temperature, electromagnetic field, luminosity and sound pressure. It is known that GMAW weld specialized techinicisian combine visual and sound at the work to garantee the process stability. It is important to improve the final weld quality; therefore, the quantification of electrical and acoustical behaviour - within the audible bands, offer an information that is important to comprehend his impirical rules.Design/methodology/approach: With these he can identify the transfer mode, instabilities in the process, determine defects and evaluate the weld quality along the weld bead. The sound signal is captured simultaneously with the arc voltage and current signals. Was proved that first derived from the instantaneous power of the electrical arc presents a behaviour similar to the acoustical with a delay, because the measured sound is airborne.Findings: This relation was corroborated by the comparison between the sound pressure level calculated by electrical signals and by acoustical signals. This relation presented a similarity between the calculated signals greater than that between the sound and the power first derived.Practical implications: Besides that, with the sound pressure level it is possible to identify process instabilities that is not so trivial to realize with the sound pressure signal. In spite of it, the identification of instabilities for the globular and spray tranfer modes displays greater difficulty than that for the short circuit transfer mode. It was shown that the acoustical weld sensing offers information about the behaviour of the tranfer mode and the process stability.Originality/value: The sound quantification would be applied as a control variable for the weld process. Thus, it would be possible to develop similar control strategies as those applied by specialized workers.

  6. FEM Analysis of Physical Field in Level Rolling Process of Inversion Casting by ANSYS Program

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The strain physical field in level rolling process of inversion casting was analyzed by ANSYS program. Plastics train, stress and displacement were gained. The results show that only surfaces train takes place; the maximum stress exists in the geometrical deformation zone ; In the deformation transition zone and the part leaving the rollers, different stress exists. The rolling force estimated with ANSYS program corresponds to those measured.

  7. Impacts of the sustainable forestry initiative landscape level measures on hydrological processes

    OpenAIRE

    Azevedo, João; Williams, J.R.; M.G.Messina; Fisher, R. F.

    2005-01-01

    The effects on hydrological processes of the application of the landscape level measures included in the sustainable forestry initiative (SFI) program were analyzed through simulation. A landscape scenario where limitation of harvesting units’ size, imposition of a green-up interval, and establishment of streamside management zones (SMZ) were simulatedwas compared with a reference scenario where no SFI rules were followed. An intensively managed forested landscape located in East Texas, US...

  8. Globalisation of the HR function level: exploring the issues through international recruitment, selection and assessment processes

    OpenAIRE

    Sparrow, P R

    2007-01-01

    Much of the debate around convergence-divergence is based around comparative analysis of HR systems. However, we need now to combine these insights with work in the field of IHRM on firm-level motivations to optimise, standardise and export HR models abroad. A series of the changes are being wrought on a range of IHRM functions - recruitment, global staffing, management development and careers, and rewards - by the process of globalisation highlighting the difference between globally standard...

  9. Levels of Effectiveness of Communication Skills Used by College Students During The Job Search Process

    OpenAIRE

    Porter, Robin K.

    2000-01-01

    Levels of Effectiveness of Communication Skills Used by College Students During The Job Search Process by Robin Porter Committee Chair: Joan B. Hirt Educational Leadership and Policy Studies ABSTRACT One historic mission of higher education has been to produce good citizens. To ensure that students develop into productive citizens, institutions of higher education aim to assist students in exploring their career interests and finding jobs upon graduation. Employ...

  10. Study on the nitrite and nitrate levels changes by drying and frying processing in vegetables

    OpenAIRE

    Sadeghi, E; K Sharafi; A Almasi; M Dayhim; E Azizi; M Ghayebzadeh

    2014-01-01

    Background and objectives: Nitrate and nitrite threaten the human health. According to recent research works, one of the great sources of exposure to nitrate and nitrite in human diet is vegetables. The aim of this study is to determine the effect of drying and frying processes on nitrate and nitrite levels in abundant vegetables. Materials and methods: In this descriptive – analytical study, 180 vegetable samples were taken randomly from Kermanshah markets. Nitrite and nitrate concentrati...

  11. Estimation of sedimentation processes in Tokyo Bay using radionuclides and anthropogenic molecular markers

    Energy Technology Data Exchange (ETDEWEB)

    Sanada, Yukihisa; Sato, Futoshi; Kumata, Hidetoshi; Takada, Hideshige [Tokyo Univ. of Agriculture and Technology, Fuchu (Japan). Faculty of Agriculture; Yamamoto, Ai; Kato, Yoshihisa; Ueno, Takashi

    1999-06-01

    To estimate the sedimentation rate and to understand the sedimentation processes in Tokyo Bay, vertical distributions of {sup 210}Pb and {sup 137}Cs were determined for two sediment cores (F-2 and F-5) from Tokyo Bay and one from the moat of Imperial Palace for the Tokyo. Molecular stratigraphy was applied to one of the Tokyo Bay sediment cores using polychlorinated biphenyls (PCBs) and linear and tetrapropylene-based alkylbenzenes (LABs and TABs). {sup 210}Pb showed exponential downcore decrease with substantial fluctuation. In the sediment core of the bay (F-2), radiocesium maximum, corresponding to the atmospheric deposition maximum at 1963, was observed. Good agreement between the deposition date estimated using radionuclides ({sup 137}Cs and {sup 210}Pb) and the vertical distributions of PCBs, LABs and TABs, suggests the utility of multiple markers approach for sediment stratigraphy. In the Tokyo Bay sediments, only slight or negligible decrease in {sup 137}Cs activity was observed toward the surface layer where significant amounts of {sup 137}Cs was detected, whereas a sharp peak of {sup 137}Cs were observed for the Moat which has no inflowing rivers. PCBs and TABs, whose productions and usage cased by early 1970s, decreased gradually to the sediment-water interface in the Tokyo Bay and were found significantly in the surficial sediments. All these markers suggest that riverine and estuarine sediments play a role of a reservoir of the pollutants, that is, particle-reactive pollutants are temporally deposited and stored in riverine and estuarine sediments which are intermittently supplied to Tokyo Bay during flood events with resuspension. (author)

  12. A new method for fitting the complicated water level process of the lower Yellow River

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    With the view of effectively fitting the complicated water level process of the lower Yellow River, polynomial regression, stepwise regression, parameters by ridge estimate and so on, are logically integrated. And the progressive transformation is introduced. Then a new method is put forward. The core difference of this new method from the same kind of methods lies in that in this method the strong coupling effect of weak influencing factors which is common in a complicated water level process is considered, that many effective methods are synthetically used to reduce the fitting model error, and that the necessary progressive transformation is introduced. The advantages of many theories and methods are logically integrated in this method, and the method can be easily used. The rationality and necessity of each step in this method are ensured by sufficient theories, so this method can be widely used to effectively simulate the inherent relations in the same kind of complicated data. Furthermore, many complicated water level processes of the lower Yellow River are fitted by this method, and all the fitting precisions are markedly higher than the precision by the other existing methods. Every component term in the fitting model has clear physical meaning.

  13. Electrophysiological Correlates of Emotional Content and Volume Level in Spoken Word Processing

    Science.gov (United States)

    Grass, Annika; Bayer, Mareike; Schacht, Annekathrin

    2016-01-01

    For visual stimuli of emotional content as pictures and written words, stimulus size has been shown to increase emotion effects in the early posterior negativity (EPN), a component of event-related potentials (ERPs) indexing attention allocation during visual sensory encoding. In the present study, we addressed the question whether this enhanced relevance of larger (visual) stimuli might generalize to the auditory domain and whether auditory emotion effects are modulated by volume. Therefore, subjects were listening to spoken words with emotional or neutral content, played at two different volume levels, while ERPs were recorded. Negative emotional content led to an increased frontal positivity and parieto-occipital negativity—a scalp distribution similar to the EPN—between ~370 and 530 ms. Importantly, this emotion-related ERP component was not modulated by differences in volume level, which impacted early auditory processing, as reflected in increased amplitudes of the N1 (80–130 ms) and P2 (130–265 ms) components as hypothesized. However, contrary to effects of stimulus size in the visual domain, volume level did not influence later ERP components. These findings indicate modality-specific and functionally independent processing triggered by emotional content of spoken words and volume level. PMID:27458359

  14. Molecular Weight Dependent Glucose Lowering Effect of Low Molecular Weight Chitosan Oligosaccharide (GO2KA1 on Postprandial Blood Glucose Level in SD Rats Model

    Directory of Open Access Journals (Sweden)

    Emmanouil Apostolidis

    2013-07-01

    Full Text Available This research investigated the effect of enzymatically digested low molecular weight (MW chitosan oligosaccharide on type 2 diabetes prevention. Three different chitosan oligosaccharide samples with varying MW were evaluated in vitro for inhibition of rat small intestinal α-glucosidase and porcine pancreatic α-amylase (GO2KA1; 10,000 Da. The in vitro results showed that all tested samples had similar rat α-glucosidase inhibitory and porcine α-amylase inhibitory activity. Based on these observations, we decided to further investigate the effect of all three samples at a dose of 0.1 g/kg, on reducing postprandial blood glucose levels in Sprague-Dawley (SD rat model after sucrose loading test. In the animal trial, all tested samples had postprandial blood glucose reduction effect, when compared to control, however GO2KA1 supplementation had the strongest effect. The glucose peak (Cmax for GO2KA1 and control was 152 mg/dL and 193 mg/dL, respectively. The area under the blood glucose-time curve (AUC for GO2KA1 and control was 262 h mg/dL and 305 h mg/dL, respectively. Furthermore, the time of peak plasma concentration of blood glucose (Tmax for GO2KA1 was significantly delayed (0.9 h compared to control (0.5 h. These results suggest that GO2KA1 could have a beneficial effect for blood glucose management relevant to diabetes prevention in normal and pre-diabetic individuals. The suggested mechanism of action is via inhibition of the carbohydrate hydrolysis enzyme α-glucosidase and since GO2KA1 (MW < 1000 Da had higher in vivo effect, we hypothesize that it is more readily absorbed and might exert further biological effect once it is absorbed in the blood stream, relevant to blood glucose management.

  15. Fast Level-Set-Based Inverse Lithography Algorithm for Process Robustness Improvement and Its Application

    Institute of Scientific and Technical Information of China (English)

    Zhen Geng; Zheng Shi; Xiao-Lang Yan; Kai-Sheng Luo; Wei-Wei Pan

    2015-01-01

    Inverse lithography technology (ILT) is one of the promising resolution enhancement techniques (RETs), as the advanced integrated circuits (IC) technology nodes still use the 193 nm light source. Among all the algorithms for ILT, the level-set-based ILT (LSB-ILT) is a feasible choice with good production result in practice. However, existing ILT algorithms optimize masks at nominal process condition without giving sufficient attention to the process variations, and thus the optimized masks show poor performance with focus and dose variations. In this paper, we put forward a new LSB-ILT algorithm for process robustness improvement with fast convergence. In order to account for the process variations in the optimization, we adopt a new form of the cost function by adding the objective function of process variation band (PV band) to the nominal cost. We also adopt the hybrid conjugate gradient (CG) method to reduce the runtime of the algorithm. We perform experiments on ICCAD 2013 benchmarks and the results show that our algorithm outperforms the top two winners of the ICCAD 2013 contest by 6.5%. We also adopt the attenuated phase shift mask (att-PSM) in the experiment with test cases from industry. The results show that our new algorithm has a fast convergence speed and reduces the process manufacturability index (PMI) by 38.77% compared with the LSB-ILT algorithm without the consideration of PV band.

  16. Fabrication of multi-level 3-dimension microstructures by phase inversion process

    Institute of Scientific and Technical Information of China (English)

    Y. Song

    2010-01-01

    One process based on phase inversion of fillers in microstructures for the fabrication of multi-level three-dimensional (3-D) microstructures is described using SU-8, a kind of epoxy photoresist, as the model constructing materials. This process is depicted by use of the routine photolithography technique to construct the top layer of 3-D microstructures on the bottom layer of 3-D microstructures layer by layer. This process makes it possible to fabricate multi-level 3-D microstructures with connectors at desired locations, and to seal long span microstructures (e.g. very shallow channels with depth less than 50μm and width more than 300μm) without blockage. In addition, this process can provide a sealing layer by the solidification of a liquid polymer layer, which can be as strong as the bulk constructing materials for microstructures due to a complete contact and cross-linking between the sealing layer and the patterned layers. The hydrodynamic testing indicates that this kind of sealing and interconnection can endure a static pressure of more than 10 MPa overnight and a hydrodynamic pressure drop of about 5.3 MPa for more than 8 hours by pumping the tetrahydrofuran solution through a 60μm wide micro-channels.

  17. Raman Based Process Monitor For Continuous Real-Time Analysis Of High Level Radioactive Waste Components

    International Nuclear Information System (INIS)

    A new monitoring system was developed at Pacific Northwest National Laboratory (PNNL) to quickly generate real-time data/analysis to facilitate a timely response to the dynamic characteristics of a radioactive high level waste stream. The developed process monitor features Raman and Coriolis/conductivity instrumentation configured for the remote monitoring, MatLab-based chemometric data processing, and comprehensive software for data acquisition/storage/archiving/display. The monitoring system is capable of simultaneously and continuously quantifying the levels of all the chemically significant anions within the waste stream including nitrate, nitrite, phosphate, carbonate, chromate, hydroxide, sulfate, and aluminate. The total sodium ion concentration was also determined independently by modeling inputs from on-line conductivity and density meters. In addition to the chemical information, this monitoring system provides immediate real-time data on the flow parameters, such as flow rate and temperature, and cumulative mass/volume of the retrieved waste stream. The components and analytical tools of the new process monitor can be tailored for a variety of complex mixtures in chemically harsh environments, such as pulp and paper processing liquids, electroplating solutions, and radioactive tank wastes. The developed monitoring system was tested for acceptability before it was deployed for use in Hanford Tank S-109 retrieval activities. The acceptance tests included performance inspection of hardware, software, and chemometric data analysis to determine the expected measurement accuracy for the different chemical species that are encountered during S-109 retrieval.

  18. Raman Based Process Monitor for Continuous Real-Time Analysis Of High Level Radioactive Waste Components

    International Nuclear Information System (INIS)

    A new monitoring system was developed at Pacific Northwest National Laboratory (PNNL) to quickly generate real-time data/analysis to facilitate a timely response to the dynamic characteristics of a radioactive high level waste stream. The developed process monitor features Raman and Coriolis/conductivity instrumentation configured for the remote monitoring, MatLab-based chemometric data processing, and comprehensive software for data acquisition/storage/archiving/display. The monitoring system is capable of simultaneously and continuously quantifying the levels of all the chemically significant anions within the waste stream including nitrate, nitrite, phosphate, carbonate, chromate, hydroxide, sulfate, and aluminate. The total sodium ion concentration was also determined independently by modeling inputs from on-line conductivity and density meters. In addition to the chemical information, this monitoring system provides immediate real-time data on the flow parameters, such as flow rate and temperature, and cumulative mass/volume of the retrieved waste stream. The components and analytical tools of the new process monitor can be tailored for a variety of complex mixtures in chemically harsh environments, such as pulp and paper processing liquids, electroplating solutions, and radioactive tank wastes. The developed monitoring system was tested for acceptability before it was deployed for use in Hanford Tank S-109 retrieval activities. The acceptance tests included performance inspection of hardware, software, and chemometric data analysis to determine the expected measurement accuracy for the different chemical species that are encountered during S-109 retrieval. (authors)

  19. Effect of almond processing on levels and distribution of aflatoxins in finished products and byproducts.

    Science.gov (United States)

    Zivoli, Rosanna; Gambacorta, Lucia; Perrone, Giancarlo; Solfrizzo, Michele

    2014-06-18

    The fate of aflatoxins during processing of contaminated almonds into nougat, pastries, and almond syrup was evaluated by testing the effect of each processing step (blanching, peeling, roasting, caramelization, cooking, and water infusion) on the distribution and levels of aflatoxins. Blanching and peeling did not reduce total aflatoxins that were distributed between peeled almonds (90-93%) and skins (7-10%). Roasting of peeled almonds reduced up to 50% of aflatoxins. Up to 70% reduction of aflatoxins was observed during preparation and cooking of almond nougat in caramelized sugar. Aflatoxins were substantially stable during preparation and cooking of almond pastries. The whole process of almond syrup preparation produced a marked increase of total aflatoxins (up to 270%) that were distributed between syrup (18-25%) and spent almonds (75-82%). The increase of total aflatoxins was probably due to the activation of almond enzymes during the infusion step that released free aflatoxins from masked aflatoxins.

  20. Phylogenetic Signal of Threatening Processes among Hylids: The Need for Clade-Level Conservation Planning

    Directory of Open Access Journals (Sweden)

    Sarah J. Corey

    2010-01-01

    Full Text Available Rapid, global declines among amphibians are partly alarming because many occur for apparently unknown or enigmatic reasons. Moreover, the relationship between phylogeny and enigmatic declines in higher clades of the amphibian phylogeny appears at first to be an intractable problem. I present a working solution by assessing threatening processes potentially underlying enigmatic declines in the family, Hylidae. Applying comparative methods that account for various evolutionary scenarios, I find extreme concentrations of threatening processes, including pollution and habitat loss, in the clade Hylini, potentially influenced by traits under selection. The analysis highlights hotspots of declines under phylogenetic influence in the genera Isthmohyla, Plectrohyla and Ptychohyla, and geographically in Mexico and Guatemala. The conservation implications of concentrated phylogenetic influence across multiple threatening processes are twofold: Data Deficient species of threatened clades should be prioritized in future surveys and, perhaps, a greater vulnerability should be assigned to such clades for further consideration of clade-level conservation priorities.

  1. High level waste vitrification at the SRP [Savannah River Plant] (DWPF [Defense Waste Processing Facility] summary)

    International Nuclear Information System (INIS)

    The Savannah River Plant has been operating a nuclear fuel cycle since the early 1950's. Fuel and target elements are fabricated and irradiated to produce nuclear materials. After removal from the reactors, the fuel elements are processed to extract the products, and waste is stored. During the thirty years of operation including evaporation, about 30 million gallons of high level radioactive waste has accumulated. The Defense Waste Processing Facility (DWPF) under construction at Savannah River will process this waste into a borosilicate glass for long-term geologic disposal. The construction of the DWPF is about 70% complete; this paper will describe the status of the project, including design demonstrations, with an emphasis on the melter system. 9 figs

  2. Quantum computation and the physical computation level of biological information processing

    CERN Document Server

    Castagnoli, Giuseppe

    2009-01-01

    On the basis of introspective analysis, we establish a crucial requirement for the physical computation basis of consciousness: it should allow processing a significant amount of information together at the same time. Classical computation does not satisfy the requirement. At the fundamental physical level, it is a network of two body interactions, each the input-output transformation of a universal Boolean gate. Thus, it cannot process together at the same time more than the three bit input of this gate - many such gates in parallel do not count since the information is not processed together. Quantum computation satisfies the requirement. At the light of our recent explanation of the speed up, quantum measurement of the solution of the problem is analogous to a many body interaction between the parts of a perfect classical machine, whose mechanical constraints represent the problem to be solved. The many body interaction satisfies all the constraints together at the same time, producing the solution in one ...

  3. Enantiopure Functional Molecular Motors Obtained by a Switchable Chiral-Resolution Process.

    Science.gov (United States)

    van Leeuwen, Thomas; Gan, Jefri; Kistemaker, Jos C M; Pizzolato, Stefano F; Chang, Mu-Chieh; Feringa, Ben L

    2016-05-17

    Molecular switches, rotors, and motors play an important role in the development of nano-machines and devices, as well as responsive and adaptive functional materials. For unidirectional rotors based on chiral overcrowded alkenes, their stereochemical homogeneity is of crucial importance. Herein, a method to obtain new and functionalizable overcrowded alkenes in enantiopure form is presented. The procedure involves a short synthesis of three steps and a solvent-switchable chiral resolution by using a readily available resolving agent. X-ray crystallography revealed the mode of binding of the motor with the resolving agent, as well as the absolute configuration of the motor. (1) H NMR and UV/Vis spectroscopy techniques were used to determine the dynamic behavior of this molecular motor. This method provides rapid access to ample amounts of enantiopure molecular motors, which will greatly facilitate the further development of responsive molecular systems based on chiral overcrowded alkenes. PMID:27072290

  4. High level radioactive waste siting processes: critical lessons from Canadian siting successes

    International Nuclear Information System (INIS)

    While not without controversy, Canada's Crown Corporations, municipalities, agencies and private companies have had success in siting and achieving approval for operating: toxic and hazardous waste facilities; dry radioactive materials storage facilities; the Federal low-level radioactive waste disposal facility; and, several large and small domestic landfills. The cumulative experience gained from these siting and approval processes provides valuable advice in support of the siting and approval of high-level radioactive disposal facilities. Among the critical elements for the success of these siting efforts are: 1) the tinting, scope and character of the siting process reflects the cultural and social values of affected people; 2) the siting and approval processes has integrity -- characterized as rational processes in pursuit of the public interest; 3) sufficient time and resources are dedicated to listening carefully and examining issues seen to be important by the public; 4) all information is shared -- even if the information is potentially detrimental to the approval of the facility; 5) proponent has a prioritized multiple focus on 'health, safety and environment issues', on 'insuring that the environmental assessment process is socially acceptable' as well as on the 'approval considerations'; 6) the implementing agency seeks cooperation and win-win solutions with the local community; 7) the community has the option of opting-out of the process and the do-nothing and/or the not here option continues to be considered by the proponent; 8) local emergency response people are well-trained and accepting of the facility; 9) the community has a strong role in determining the terms, conditions and compensation related to the future facility. (author)

  5. Physiological and molecular analysis of the maturation process in fruits of Clementine Mandarin and one of its late-ripening mutants.

    Science.gov (United States)

    Distefano, Gaetano; Las Casas, Giuseppina; Caruso, Marco; Todaro, Aldo; Rapisarda, Paolo; La Malfa, Stefano; Gentile, Alessandra; Tribulato, Eugenio

    2009-09-01

    Peel color is one of the main features affecting citrus quality. Clementine is a widespread citrus species with several mutants showing a delay in pigmentation and harvesting. This work characterizes the fruit development and ripening of two clementine clones, 'Comune', a widespread variety, and one of its natural mutations, 'Tardivo', which differ by a delayed color-break and extended harvest period. Morphological, chemical, and molecular analyses were carried out on fruits of both genotypes during the whole maturation process. Analysis showed that mutation did not affect ripening characteristics such as juice acidity and TSS. However, biochemical and molecular analysis revealed marked differences in the flavedo regarding carotenogenesis and chlorophyllase gene expression. Carotenoid showed quantitative differences at biochemical and molecular levels. Results demonstrated that the mutation in 'Tardivo' influenced the transcriptional activation of PSY, a key step in carotenoid biosynthesis. The differential PSY expression led to a significant quantitative difference in phytoene accumulation between the two genotypes. Also, 'Tardivo' showed delayed accumulation of carotenes, lutein, and beta,beta-xanthophylls. The differential expression of genes involved in ethylene biosynthesis and perception suggested differing responses to ethylene signaling between the two genotypes. Moreover, exogenous application of ethylene revealed a different sensitivity of the two varieties to this hormone. The analysis added new information to better understand the complex process of ripening in citrus.

  6. Physiological and molecular analysis of the maturation process in fruits of Clementine Mandarin and one of its late-ripening mutants.

    Science.gov (United States)

    Distefano, Gaetano; Las Casas, Giuseppina; Caruso, Marco; Todaro, Aldo; Rapisarda, Paolo; La Malfa, Stefano; Gentile, Alessandra; Tribulato, Eugenio

    2009-09-01

    Peel color is one of the main features affecting citrus quality. Clementine is a widespread citrus species with several mutants showing a delay in pigmentation and harvesting. This work characterizes the fruit development and ripening of two clementine clones, 'Comune', a widespread variety, and one of its natural mutations, 'Tardivo', which differ by a delayed color-break and extended harvest period. Morphological, chemical, and molecular analyses were carried out on fruits of both genotypes during the whole maturation process. Analysis showed that mutation did not affect ripening characteristics such as juice acidity and TSS. However, biochemical and molecular analysis revealed marked differences in the flavedo regarding carotenogenesis and chlorophyllase gene expression. Carotenoid showed quantitative differences at biochemical and molecular levels. Results demonstrated that the mutation in 'Tardivo' influenced the transcriptional activation of PSY, a key step in carotenoid biosynthesis. The differential PSY expression led to a significant quantitative difference in phytoene accumulation between the two genotypes. Also, 'Tardivo' showed delayed accumulation of carotenes, lutein, and beta,beta-xanthophylls. The differential expression of genes involved in ethylene biosynthesis and perception suggested differing responses to ethylene signaling between the two genotypes. Moreover, exogenous application of ethylene revealed a different sensitivity of the two varieties to this hormone. The analysis added new information to better understand the complex process of ripening in citrus. PMID:19655798

  7. Energy transfer and energy level decay processes of Er3+ in water-free tellurite glass

    Science.gov (United States)

    Gomes, Laercio; Rhonehouse, Daniel; Nguyen, Dan T.; Zong, Jie; Chavez-Pirson, Arturo; Jackson, Stuart D.

    2015-12-01

    This report details the fundamental spectroscopic properties of a new class of water-free tellurite glasses studied for future applications in mid-infrared light generation. The fundamental excited state decay processes relating to the 4I11/2 → 4I13/2 transition in singly Er3+-doped Tellurium Zinc Lanthanum glass have been investigated using time-resolved fluorescence spectroscopy. The excited state dynamics was analyzed for Er2O3 concentrations between 0.5 mol% and 4 mol%. Selective laser excitation of the 4I11/2 energy level at 972 nm and selective laser excitation of the 4I13/2 energy level at 1485 nm has established that in a similar way to other Er3+-doped glasses, a strong energy-transfer upconversion by way of a dipole-dipole interaction between two excited erbium ions in the 4I13/2 level populates the 4I11/2 upper laser level of the 3 μm transition. The 4I13/2 and 4I11/2 energy levels emitted luminescence with peaks located at 1532 nm and 2734 nm respectively with luminescence efficiencies of 100% and 8% for the higher (4 mol.%) concentration sample. Results from numerical simulations showed that a population inversion is reached at a threshold pumping intensity of ∼57 kW cm-2 for a CW laser pump at 976 nm for [Er2O3] = 2 mol.%.

  8. ENVIROSUITE: USING STATE-OF-THE-ART SYNCHROTRON TECHNIQUES TO UNDERSTAND ENVIRONMENTAL REMEDIATION SCIENCE ISSUES AT THE MOLECULAR LEVEL.

    Energy Technology Data Exchange (ETDEWEB)

    FITTS,J.P.; KALB,P.D.; FRANCIS,A.J.; FUHRMANN,M.; DODGE,C.J.; GILLOW,J.B.

    2004-03-01

    Although DOE's Environmental Management program has made steady progress in cleaning up environmental legacies throughout the DOE complex, there are still significant remediation issues that remain to be solved. For example, DOE faces difficult challenges related to potential mobilization of radionuclides (e.g., actinides) and other hazardous contaminants in soils, removal and final treatment of high-level waste and residuals from leaking tanks, and the long-term stewardship of remediated sites and engineered disposal facilities, to name just a few. In some cases, new technologies and technology applications will be required based on current engineering expertise. In others, however, basic scientific research is needed to understand the mechanisms of how contaminants behave under specific conditions and how they interact with the environment, from which new engineering solutions can emerge. At Brookhaven National Laboratory (BNL) and Stony Brook University, scientists have teamed to use state-of-the-art synchrotron techniques to help understand the basic interactions of contaminants in the environment. Much of this work is conducted at the BNL National Synchrotron Light Source (NSLS), which is a user facility that provides high energy X-ray and ultraviolet photon beams to facilitate the examination of contaminants and materials at the molecular level. These studies allow us to determine how chemical speciation and structure control important parameters such as solubility, which in turn drive critical performance characteristics such as leaching. In one study for example, we are examining the effects of microbial activity on actinide contaminants under conditions anticipated at the Waste Isolation Pilot Plant. One possible outcome of this research is the identification of specific microbes that can trap uranium or other contaminants within the intracellular structure and help mitigate mobility. In another study, we are exploring the interaction of contaminants

  9. Platelet-rich plasma and skeletal muscle healing: a molecular analysis of the early phases of the regeneration process in an experimental animal model.

    Directory of Open Access Journals (Sweden)

    Ivan Dimauro

    Full Text Available Platelet-rich plasma (PRP has received increasing interest in applied medicine, being widely used in clinical practice with the aim of stimulating tissue healing. Despite the reported clinical success, there is still a lack of knowledge when considering the biological mechanisms at the base of the activity of PRP during the process of muscle healing. The aim of the present study was to verify whether the local delivery of PRP modulates specific molecular events involved in the early stages of the muscle regeneration process. The right flexor sublimis muscle of anesthetized Wistar rats was mechanically injured and either treated with PRP or received no treatment. At day 2 and 5 after surgery, the animals were sacrificed and the muscle samples evaluated at molecular levels. PRP treatment increased significantly the mRNA level of the pro-inflammatory cytokines IL-1β, and TGF-β1. This phenomenon induced an increased expression at mRNA and/or protein levels of several myogenic regulatory factors such as MyoD1, Myf5 and Pax7, as well as the muscular isoform of insulin-like growth factor1 (IGF-1Eb. No effect was detected with respect to VEGF-A expression. In addition, PRP application modulated the expression of miR-133a together with its known target serum response factor (SRF; increased the phosphorylation of αB-cristallin, with a significant improvement in several apoptotic parameters (NF-κB-p65 and caspase 3, indexes of augmented cell survival. The results of the present study indicates that the effect of PRP in skeletal muscle injury repair is due both to the modulation of the molecular mediators of the inflammatory and myogenic pathways, and to the control of secondary pathways such as those regulated by myomiRNAs and heat shock proteins, which contribute to proper and effective tissue regeneration.

  10. Many-body processes in atomic and molecular physics: Progress report, September 1, 1986-August 31, 1988

    International Nuclear Information System (INIS)

    This paper discusses the work being done at the University of Kansas in many-body processes in atomic and molecular physics. The particular topics discussed are: Complex-coordinate coupled-channel methods for autoionization predissociation and multiphoton resonances; intensity-dependent ionization potential and above-threshold multiphoton ionization; collisional processes in the presence of laser fields; Floquet-Liouville supermatrix approach to intense field multiphoton and nonlinear optical processes; and classical time-dependent self-consistent field approach to intense field multiphoton dissociation of molecules. 17 refs., 16 figs

  11. A wafer level vacuum encapsulated capacitive accelerometer fabricated in an unmodified commercial MEMS process.

    Science.gov (United States)

    Merdassi, Adel; Yang, Peng; Chodavarapu, Vamsy P

    2015-01-01

    We present the design and fabrication of a single axis low noise accelerometer in an unmodified commercial MicroElectroMechanical Systems (MEMS) process. The new microfabrication process, MEMS Integrated Design for Inertial Sensors (MIDIS), introduced by Teledyne DALSA Inc. allows wafer level vacuum encapsulation at 10 milliTorr which provides a high Quality factor and reduces noise interference on the MEMS sensor devices. The MIDIS process is based on high aspect ratio bulk micromachining of single-crystal silicon layer that is vacuum encapsulated between two other silicon handle wafers. The process includes sealed Through Silicon Vias (TSVs) for compact design and flip-chip integration with signal processing circuits. The proposed accelerometer design is sensitive to single-axis in-plane acceleration and uses a differential capacitance measurement. Over ±1 g measurement range, the measured sensitivity was 1 fF/g. The accelerometer system was designed to provide a detection resolution of 33 milli-g over the operational range of ±100 g. PMID:25815451

  12. A Wafer Level Vacuum Encapsulated Capacitive Accelerometer Fabricated in an Unmodified Commercial MEMS Process

    Directory of Open Access Journals (Sweden)

    Adel Merdassi

    2015-03-01

    Full Text Available We present the design and fabrication of a single axis low noise accelerometer in an unmodified commercial MicroElectroMechanical Systems (MEMS process. The new microfabrication process, MEMS Integrated Design for Inertial Sensors (MIDIS, introduced by Teledyne DALSA Inc. allows wafer level vacuum encapsulation at 10 milliTorr which provides a high Quality factor and reduces noise interference on the MEMS sensor devices. The MIDIS process is based on high aspect ratio bulk micromachining of single-crystal silicon layer that is vacuum encapsulated between two other silicon handle wafers. The process includes sealed Through Silicon Vias (TSVs for compact design and flip-chip integration with signal processing circuits. The proposed accelerometer design is sensitive to single-axis in-plane acceleration and uses a differential capacitance measurement. Over ±1 g measurement range, the measured sensitivity was 1fF/g. The accelerometer system was designed to provide a detection resolution of 33 milli-g over the operational range of ±100 g.

  13. Best Practices to Achieve CMMI Level 2 Configuration Management Process Area through VSS tool

    Directory of Open Access Journals (Sweden)

    Prerna Gupta

    2011-05-01

    Full Text Available Over the past years, the capability maturity model (CMM and capability maturity model integration (CMMI have been broadly used for assessing organizational maturity and process capability throughout the world. However, the rapid pace of change in information technology has caused increasing frustration to the heavyweight plans, specifications, and other documentation imposed by contractual inertia and maturity model compliance criteria. In light of that, configuration management methodologies have been adopted to tackle this challenge. The aim of our paper is to present mapping between CMMI and one of the SCM tool VSS. It shows how VSS addresses the Configuration Management Process Areas of CMMI and help in achieving all the goals which are defined at CMMI level 2 Configuration process areas. This is useful for organizations that have their plan-driven process based on the CMMI model and are planning to improve its processes toward agility or to help organizations to define a new project management framework based on both CMMI and configuration practices.

  14. Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study

    International Nuclear Information System (INIS)

    Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.

  15. From perceptual to lexico-semantic analysis--cortical plasticity enabling new levels of processing.

    Science.gov (United States)

    Schlaffke, Lara; Rüther, Naima N; Heba, Stefanie; Haag, Lauren M; Schultz, Thomas; Rosengarth, Katharina; Tegenthoff, Martin; Bellebaum, Christian; Schmidt-Wilcke, Tobias

    2015-11-01

    Certain kinds of stimuli can be processed on multiple levels. While the neural correlates of different levels of processing (LOPs) have been investigated to some extent, most of the studies involve skills and/or knowledge already present when performing the task. In this study we specifically sought to identify neural correlates of an evolving skill that allows the transition from perceptual to a lexico-semantic stimulus analysis. Eighteen participants were trained to decode 12 letters of Morse code that were presented acoustically inside and outside of the scanner environment. Morse code was presented in trains of three letters while brain activity was assessed with fMRI. Participants either attended to the stimulus length (perceptual analysis), or evaluated its meaning distinguishing words from nonwords (lexico-semantic analysis). Perceptual and lexico-semantic analyses shared a mutual network comprising the left premotor cortex, the supplementary motor area (SMA) and the inferior parietal lobule (IPL). Perceptual analysis was associated with a strong brain activation in the SMA and the superior temporal gyrus bilaterally (STG), which remained unaltered from pre and post training. In the lexico-semantic analysis post learning, study participants showed additional activation in the left inferior frontal cortex (IFC) and in the left occipitotemporal cortex (OTC), regions known to be critically involved in lexical processing. Our data provide evidence for cortical plasticity evolving with a learning process enabling the transition from perceptual to lexico-semantic stimulus analysis. Importantly, the activation pattern remains task-related LOP and is thus the result of a decision process as to which LOP to engage in.

  16. Thermal tolerance of the crab Pachygrapsus marmoratus: intraspecific differences at a physiological (CTMax) and molecular level (Hsp70).

    Science.gov (United States)

    Madeira, D; Narciso, L; Cabral, H N; Diniz, M S; Vinagre, C

    2012-11-01

    Temperature is one of the most important variables influencing organisms, especially in the intertidal zone. This work aimed to test physiological and molecular intraspecific differences in thermal tolerance of the crab Pachygrapsus marmoratus (Fabricius, 1787). The comparisons made focused on sex, size, and habitat (estuary and coast) differences. The physiological parameter was upper thermal limit, tested via the critical thermal maximum (CTMax) and the molecular parameter was total heat shock protein 70 (Hsp70 and Hsp70 plus Hsc70) production, quantified via an enzyme-linked imunosorbent assay. Results showed that CTMax values and Hsp70 production are higher in females probably due to different microhabitat use and potentially due to different hormonal regulation in males and females. Among females, non-reproducing ones showed a higher CTMax value, but no differences were found in Hsp70, even though reproducing females showed higher variability in Hsp70 amounts. As reproduction takes up a lot of energy, its allocation for other activities, including stress responses, is lower. Juveniles also showed higher CTMax and Hsp70 expression because they occur in greater shore heights and ageing leads to alterations in protein synthesis. Comparing estuarine and coastal crabs, no differences were found in CTMax but coastal crabs produce more Hsp70 than estuarine crabs because they occur in drier and hotter areas than estuarine ones, which occur in moister environments. This work shows the importance of addressing intraspecific differences in the stress response at different organizational levels. This study shows that these differences are key factors in stress research, climate research, and environmental monitoring. PMID:22619030

  17. Effects of future sea-level rise on tidal processes on the Patagonian Shelf

    Science.gov (United States)

    Carless, Stacey J.; Green, J. A. Mattias; Pelling, Holly E.; Wilmes, Sophie-Berenice

    2016-11-01

    The response of tidally driven processes on the Patagonian Shelf to sea-level rise (SLR) is revisited using large but realistic levels of change in a numerical tidal model. The results relate to previous studies through significant differences in the impact, depending on how SLR is implemented. This is true for how the boundary at the coastline is treated, i.e., if we allow for inundation of land or assume flood defences along the coast, but also for how the sea-level change itself is implemented. Simulations with uniform SLR provide a different, and slightly larger, response than do runs where SLR is based on observed trends. In all cases, the effect on the tidal amplitudes is patchy, with alternating increases and decreases in amplitude along the shelf. Furthermore, simulations with a realistic future change in vertical stratification, thus affecting tidal conversion rates, imply that there may be a small but significant decrease in the amplitudes along the coast. Associated processes, e.g., the location of mixing fronts and potential impacts on biogeochemical cycles on the shelf are also discussed.

  18. Biochemical process of low level radioactive liquid simulation waste containing detergent

    Energy Technology Data Exchange (ETDEWEB)

    Kundari, Noor Anis, E-mail: nooranis@batan.go.id; Putra, Sugili; Mukaromah, Umi [Sekolah Tinggi Teknologi Nuklir – Badan Tenaga Nuklir Nasional Jl. Babarsari P.O. BOX 6101 YKBB Yogyakarta 55281 Telp : (0274) 48085, 489716, Fax : (0274) 489715 (Indonesia)

    2015-12-29

    Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10{sup −5} Ci/m{sup 3}. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod’s model and the decreasing of COD and BOD were first order with the rate constant of 0

  19. Biochemical process of low level radioactive liquid simulation waste containing detergent

    Science.gov (United States)

    Kundari, Noor Anis; Putra, Sugili; Mukaromah, Umi

    2015-12-01

    Research of biochemical process of low level radioactive liquid waste containing detergent has been done. Thse organic liquid wastes are generated in nuclear facilities such as from laundry. The wastes that are cotegorized as hazard and poison materials are also radioactive. It must be treated properly by detoxification of the hazard and decontamination of the radionuclides to ensure that the disposal of the waste meets the requirement of standard quality of water. This research was intended to determine decontamination factor and separation efficiensies, its kinetics law, and to produce a supernatant that ensured the environmental quality standard. The radioactive element in the waste was thorium with activity of 5.10-5 Ci/m3. The radioactive liquid waste which were generated in simulation plant contains detergents that was further processed by aerobic biochemical process using SGB 103 bacteria in a batch reactor equipped with aerators. Two different concentration of samples were processed and analyzed for 212 hours and 183 hours respectively at a room temperature. The product of this process is a liquid phase called as supernatant and solid phase material called sludge. The chemical oxygen demand (COD), biological oxygen demand (BOD), suspended solid (SS), and its alpha activity were analyzed. The results show that the decontamination factor and the separation efficiency of the lower concentration samples are higher compared to the samples with high concentration. Regarding the decontamination factor, the result for 212 hours processing of waste with detergent concentration of 1.496 g/L was 3.496 times, whereas at the detergent concentration of 0.748 g/L was 15.305 times for 183 hours processing. In case of the separation efficiency, the results for both samples were 71.396% and 93.465% respectively. The Bacterial growth kinetics equation follow Monod's model and the decreasing of COD and BOD were first order with the rate constant of 0.01 hour-1.

  20. Acceptance and Avoidance Processes at Different Levels of Psychological Recovery from Enduring Mental Illness.

    Science.gov (United States)

    Siqueira, Vinicius R; Oades, Lindsay G

    2015-01-01

    Objective. This study examined the use of psychological acceptance and experiential avoidance, two key concepts of Acceptance and Commitment Therapy (ACT), in the psychological recovery process of people with enduring mental illness. Method. Sixty-seven participants were recruited from the metropolitan, regional, and rural areas of New South Wales, Australia. They all presented some form of chronic mental illness (at least 12 months) as reflected in DSM-IV Axis I diagnostic criteria. The Acceptance and Action Questionnaire (AAQ-19) was used to measure the presence of psychological acceptance and experiential avoidance; the Recovery Assessment Scale (RAS) was used to examine the levels of psychological recovery; and the Scales of Psychological Well-Being was used to observe if there are benefits in utilizing psychological acceptance and experiential avoidance in the recovery process. Results. An analysis of objectively quantifiable measures found no clear correlation between the use of psychological acceptance and recovery in mental illness as measured by the RAS. The data, however, showed a relationship between psychological acceptance and some components of recovery, thereby demonstrating its possible value in the recovery process. Conclusion. The major contribution of this research was the emerging correlation that was observed between psychological acceptance and positive levels of psychological well-being among individuals with mental illness. PMID:26576412