WorldWideScience

Sample records for surface potential decreases

  1. Offset of the potential carbon sink from boreal forestation by decreases in surface albedo

    International Nuclear Information System (INIS)

    Betts, R.A.

    2000-01-01

    Carbon uptake by forestation is one method proposed to reduce net carbon dioxide emissions to the atmosphere and so limit the radiative forcing of climate change. But the overall impact of forestation on climate will also depend on other effects associated with the creation of new forests. In particular the albedo of a forested landscape is generally lower than that of cultivated land, especially when snow is lying, and decreasing albedo exerts a positive radiative forcing on climate. Here I simulate the radiative forcings associated with changes in surface albedo as a result of forestation in temperate and boreal forest areas, and translate these forcings into equivalent changes in local carbon stock for comparison with estimated carbon sequestration potentials. I suggest that in many boreal forest areas, the positive forcing induced by decreases in albedo can offset the negative forcing that is expected from carbon sequestration. Some high-latitude forestation activities may therefore increase climate change, rather that mitigating it as intended

  2. Potential photosynthesis of crop surfaces.

    NARCIS (Netherlands)

    Wit, de C.T.

    1959-01-01

    A formula for calculating the potential photosynthesis of a closed crop surface is proposed, assuming that the leaves of the crop are not arranged in any definite direction. In the Netherlands, values for potential photosynthesis vary from 290 kg. CH2O/ha./day in June to 50 kg./ha./day in December.

  3. Potentials of surfaces in space

    International Nuclear Information System (INIS)

    Whipple, E.C.

    1981-01-01

    The potential of a body in space is determined by a balance between various charging currents such as the transfer of charge from plasma particles, photoemission, and secondary electron emission. These processes are evaluated for bodies in the solar system and in interstellar space under the headings; an overview of charging, survey of early work on charging, charging processes, effects of non-isotropic plasmas and magnetic and electric fields, calculation of surface potentials, differential charging, potential barriers and discharge processes, measurements of potential, potential modification and control on spacecraft, and astrophysical applications. (U.K.)

  4. Scanning Surface Potential Microscopy of Spore Adhesion on Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ida [University of Tennessee, Knoxville (UTK); Chung, Eunhyea [Georgia Institute of Technology; Kweon, Hyojin [Georgia Institute of Technology; Yiacoumi, Sotira [Georgia Institute of Technology; Tsouris, Costas [ORNL

    2012-01-01

    The adhesion of spores of Bacillus anthracis - the cause of anthrax and a likely biological threat - to solid surfaces is an important consideration in cleanup after an accidental or deliberate release. However, because of safety concerns, directly studying B. anthracis spores with advanced instrumentation is problematic. As a first step, we are examining the electrostatic potential of Bacillus thuringiensis (Bt), which is a closely related species that is often used as a simulant to study B. anthracis. Scanning surface potential microscopy (SSPM), also known as Kelvin probe force microscopy (KPFM), was used to investigate the influence of relative humidity (RH) on the surface electrostatic potential of Bt that had adhered to silica, mica, or gold substrates. AFM/SSPM side-by-side images were obtained separately in air, at various values of RH, after an aqueous droplet with spores was applied on each surface and allowed to dry before measurements. In the SSPM images, a negative potential on the surface of the spores was observed compared with that of the substrates. The surface potential decreased as the humidity increased. Spores were unable to adhere to a surface with an extremely negative potential, such as mica.

  5. Recent decrease in typhoon destructive potential and global warming implications

    Science.gov (United States)

    Lin, I-I; Chan, Johnny C.L.

    2015-01-01

    Typhoons (tropical cyclones) severely impact the half-billion population of the Asian Pacific. Intriguingly, during the recent decade, typhoon destructive potential (Power Dissipation Index, PDI) has decreased considerably (by ∼35%). This decrease, paradoxically, has occurred despite the increase in typhoon intensity and ocean warming. Using the method proposed by Emanuel (in 2007), we show that the stronger negative contributions from typhoon frequency and duration, decrease to cancel the positive contribution from the increasing intensity, controlling the PDI. Examining the typhoons' environmental conditions, we find that although the ocean condition became more favourable (warming) in the recent decade, the atmospheric condition ‘worsened' at the same time. The ‘worsened' atmospheric condition appears to effectively overpower the ‘better' ocean conditions to suppress PDI. This stronger negative contribution from reduced typhoon frequency over the increased intensity is also present under the global warming scenario, based on analysis of the simulated typhoon data from high-resolution modelling. PMID:25990561

  6. Corrected body surface potential mapping.

    Science.gov (United States)

    Krenzke, Gerhard; Kindt, Carsten; Hetzer, Roland

    2007-02-01

    In the method for body surface potential mapping described here, the influence of thorax shape on measured ECG values is corrected. The distances of the ECG electrodes from the electrical heart midpoint are determined using a special device for ECG recording. These distances are used to correct the ECG values as if they had been measured on the surface of a sphere with a radius of 10 cm with its midpoint localized at the electrical heart midpoint. The equipotential lines of the electrical heart field are represented on the virtual surface of such a sphere. It is demonstrated that the character of a dipole field is better represented if the influence of the thorax shape is reduced. The site of the virtual reference electrode is also important for the dipole character of the representation of the electrical heart field.

  7. Skin surface hydration decreases rapidly during long distance flights.

    Science.gov (United States)

    Guéhenneux, Sabine; Gardinier, Sophie; Morizot, Frederique; Le Fur, Isabelle; Tschachler, Erwin

    2012-05-01

    Dehydration of the stratum corneum leads to sensations and symptoms of 'dry skin' such as skin tightness and itchiness. As these complaints are frequently experienced by airline travellers, the aim of this study was to investigate the changes in skin surface hydration during long distance flights. The study was performed on four healthy Caucasian, and on four Japanese women aged 29-39 years, travelling on long distance flights. They had stopped using skin care products at least 12 h before, and did not apply them during the flights. The air temperature and relative humidity inside the cabin, as well as skin capacitance of the face and forearm of participants, were registered at several time points before and during the flights. Relative humidity of the aircraft cabin dropped to levels below 10% within 2 h after take-off and stayed at this value throughout the flight. Skin capacitance decreased rapidly on both the face and forearms with most pronounced changes on the cheeks where it decreased by up to 37%. Our results demonstrate that during long distance flights, the aircraft cabin environment leads to a rapid decrease in stratum corneum hydration, an alteration, which probably accounts for the discomfort experienced by long distance aircraft travellers. © 2011 John Wiley & Sons A/S.

  8. Plasma surface modification of rigid contact lenses decreases bacterial adhesion.

    Science.gov (United States)

    Wang, Yingming; Qian, Xuefeng; Zhang, Xiaofeng; Xia, Wei; Zhong, Lei; Sun, Zhengtai; Xia, Jing

    2013-11-01

    Contact lens safety is an important topic in clinical studies. Corneal infections usually occur because of the use of bacteria-carrying contact lenses. The current study investigated the impact of plasma surface modification on bacterial adherence to rigid contact lenses made of fluorosilicone acrylate materials. Boston XO and XO2 contact lenses were modified using plasma technology (XO-P and XO2-P groups). Untreated lenses were used as controls. Plasma-treated and control lenses were incubated in solutions containing Staphylococcus aureus or Pseudomonas aeruginosa. MTT colorimetry, colony-forming unit counting method, and scanning electron microscopy were used to measure bacterial adhesion. MTT colorimetry measurements showed that the optical density (OD) values of XO-P and XO2-P were significantly lower than those of XO and XO2, respectively, after incubation with S. aureus (P lenses and to the XO2-P versus XO2 lenses incubated with S. aureus (P lenses incubated with P. aeruginosa (P lenses. Plasma surface modification can significantly decrease bacterial adhesion to fluorosilicone acrylate contact lenses. This study provides important evidence of a unique benefit of plasma technology in contact lens surface modification.

  9. Antimicrobial copper alloys decreased bacteria on stethoscope surfaces.

    Science.gov (United States)

    Schmidt, Michael G; Tuuri, Rachel E; Dharsee, Arif; Attaway, Hubert H; Fairey, Sarah E; Borg, Keith T; Salgado, Cassandra D; Hirsch, Bruce E

    2017-06-01

    Stethoscopes may serve as vehicles for transmission of bacteria among patients. The aim of this study was to assess the efficacy of antimicrobial copper surfaces to reduce the bacterial concentration associated with stethoscope surfaces. A structured prospective trial involving 21 health care providers was conducted at a pediatric emergency division (ED) (n = 14) and an adult medical intensive care unit located in tertiary care facilities (n = 7). Four surfaces common to a stethoscope and a facsimile instrument fabricated from U.S. Environmental Protection Agency-registered antimicrobial copper alloys (AMCus) were assessed for total aerobic colony counts (ACCs), methicillin-resistant Staphylococcus aureus, gram-negative bacteria, and vancomycin-resistant enterococci for 90 days. The mean ACCs collectively recovered from all stethoscope surfaces fabricated from the AMCus were found to carry significantly lower concentrations of bacteria (pediatric ED, 11.7 vs 127.1 colony forming units [CFU]/cm 2 , P stethoscopes was the most heavily burdened surface; mean concentrations exceeded the health care-associated infection acquisition concentration (5 CFU/cm 2 ) by at least 25×, supporting that the stethoscope warrants consideration in plans mitigating microbial cross-transmission during patient care. Stethoscope surfaces fabricated with AMCus were consistently found to harbor fewer bacteria. Copyright © 2017 Association for Professionals in Infection Control and Epidemiology, Inc. Published by Elsevier Inc. All rights reserved.

  10. Recent Decrease in Typhoon Destructive Potential and Global Warming Implications

    Science.gov (United States)

    Lin, I. I.

    2016-02-01

    Despite the severe impact of individual tropical cyclones like Sandy (2012) and Haiyan (2013), global TC activities as a whole have actually dropped considerably since the early 1990's. Especially over the most active and hazardous TC basin on earth, the Western North Pacific (WNP) typhoon Main Development Region (MDR), an evident decrease in TC activity has been observed, as characterised by the drop in the annual Power Dissipation Index (Emanuel 2005). Paradoxically, this decrease occurred despite evident ocean warming, with upper ocean heat content increased by 12% over the western North Pacific MDR (Pun et al. 2013; Lin et al. 2014). This study explores the interesting interplay between atmosphere and ocean on the WNP typhoons. Though ocean may become more favourable (warming) to fuel individual typhoon event through temporal relaxation in the atmosphere condition (e.g. Haiyan in 2013), the overall `worsened' atmospheric condition (e.g. increase in vertical wind shear) can `over-powers' the `better' ocean to suppress the overall WNP typhoon activities. This stronger negative contribution from reduced typhoon frequency over the increased intensity is also present under the global warming scenario, based on analysis of the simulated typhoon data from high-resolution modelling.

  11. Decreased surface albedo driven by denser vegetation on the Tibetan Plateau

    International Nuclear Information System (INIS)

    Tian, Li; Zhang, Yangjian; Zhu, Juntao

    2014-01-01

    The Tibetan Plateau (TP) has fundamental ecological and environmental significance to China and Asia through its influence on regional and continental climates. In recent years, climate warming has caused unprecedented changes to land surface processes on the TP, which would unavoidably undermine the ecological and environmental functions of the TP. Among the numerous land surface processes potentially impacted by climate warming, the effect of vegetation greenness on surface energy balance is one of the most critical, but has been long ignored. In this study, we investigated the spatial and temporal patterns of land surface albedo (LSA) on the TP and evaluated the vegetation greenness in relation to patterns of LSA. We found that LSA has been decreasing in most of the vegetated grasslands on the TP from 2000 to 2013, as compared to a flat trend for desert area. The regions where LSA has been decreasing were spatially correlated to areas of increased vegetation greenness. Along rising altitude, LSA decreasing rate exhibited an overall decreasing trend. Across the TP, elevated vegetation greenness in grasslands acted as a primary factor pulling down LSA. The driving effects of vegetation greenness on LSA vary with grassland types, as revealed by a more significant relationship between vegetation greenness and LSA for the sparsely vegetated zone (i.e. steppe) than the more densely vegetated zone (i.e. meadow). Furthermore, the driving effect of vegetation greenness on LSA exhibited an obvious dependence on altitude as effects with rising altitude were relatively strong up to 3000 m, then weakened from 3500 m to 5000 m, and then the effects again increased from 5000 to 6000 m. The growing season LSA trend revealed in this study emphasizes the need to give greater attention to the growing season LSA flux in future surface energy balance studies. (letter)

  12. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  13. Potential energy surface of alanine polypeptide chains

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

    2006-01-01

    The multidimensional potential energy surfaces of the peptide chains consisting of three and six alanine (Ala) residues have been studied with respect to the degrees of freedom related to the twist of these molecules relative to the peptide backbone (these degrees of freedom are responsible...

  14. Decreased hydrophobicity of iridescent feathers: a potential cost of shiny plumage.

    Science.gov (United States)

    Eliason, Chad M; Shawkey, Matthew D

    2011-07-01

    Honest advertisement models posit that sexually selected traits are costly to produce, maintain or otherwise bear. Brightly coloured feathers are thought to be classic examples of these models, but evidence for a cost in feathers not coloured by carotenoid pigments is scarce. Unlike pigment-based colours, iridescent feather colours are produced by light scattering in modified feather barbules that are characteristically flattened and twisted towards the feather surface. These modifications increase light reflectance, but also expose more surface area for water adhesion, suggesting a potential trade-off between colour and hydrophobicity. Using light microscopy, spectrometry, contact angle goniometry and self-cleaning experiments, we show that iridescent feathers of mallards, Anas platyrhynchos, are less hydrophobic than adjacent non-iridescent feathers, and that this is primarily caused by differences in barbule microstructure. Furthermore, as a result of this decreased hydrophobicity, iridescent feathers are less efficient at self-cleaning than non-iridescent feathers. Together, these results suggest a previously unforeseen cost of iridescent plumage traits that may help to explain the evolution and distribution of iridescence in birds.

  15. Application of Volta potential mapping to determine metal surface defects

    International Nuclear Information System (INIS)

    Nazarov, A.; Thierry, D.

    2007-01-01

    As a rule, stress or fatigue cracks originate from various surface imperfections, such as pits, inclusions or locations showing a residual stress. It would be very helpful for material selection to be able to predict the likelihood of environment-assisted cracking or pitting corrosion. By using Scanning Kelvin Probe (the vibrating capacitor with a spatial resolution of 80 μm) the profiling of metal electron work function (Volta potential) in air is applied to the metal surfaces showing residual stress, MnS inclusions and wearing. The Volta potential is influenced by the energy of electrons at the Fermi level and drops generally across the metal/oxide/air interfaces. Inclusions (e.g. MnS) impair continuity of the passive film that locally decreases Volta potential. The stress applied gives rise to dislocations, microcracks and vacancies in the metal and the surface oxide. The defects decrease Volta and corrosion potentials; reduce the overvoltage for processes of passivity breakdown and anodic metal dissolution. These 'anodic' defects can be visualized in potential mapping that can help us to predict locations with higher risk of pitting corrosion or cracking

  16. Theoretical studies of potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Harding, L.B. [Argonne National Laboratory, IL (United States)

    1993-12-01

    The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

  17. Energy conservation potential of surface modification technologies

    Energy Technology Data Exchange (ETDEWEB)

    Le, H.K.; Horne, D.M.; Silberglitt, R.S.

    1985-09-01

    This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.

  18. Computed potential energy surfaces for chemical reactions

    Science.gov (United States)

    Walch, Stephen P.

    1988-01-01

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

  19. Membrane potential, serum calcium and serum selenium decrease in preeclampsia subjects in Owerri

    Directory of Open Access Journals (Sweden)

    Johnkennedy Nnodim

    2017-08-01

    Full Text Available Background Pre-eclampsia is a serious hypertensive condition of pregnancy associated with high maternal and fetal morbidity and mortality. Women who have had pre-eclampsia have a greater risk of developing hypertension, stroke and ischemic heart disease in later life. The etiology of pre-eclampsia remains unclear. Placental insufficiency plays a key role in the progression of this disease. The aim of this study was to determine membrane potential, serum calcium and serum selenium levels in preeclampsia subjects in Owerri.   Methods A case control study involving 200 primigravida (100 preeclamptic and 100 apparently healthy between the ages of 20 and 32 years attending General Hospital Owerri. Fasting venous blood was collected for the determination of serum selenium and serum calcium while membrane potential was calculated using the Nernst equation. The serum calcium was estimated using Randox Kit and serum selenium by atomic absorption spectrophotometry. The Independent Student t test was used for statistical analysis.   Results The results revealed that membrane potential and serum selenium as well as serum calcium were significantly decreased in preeclampsia when compared with the controls, at p<0.05.   Conclusion Our study demonstrated that the decrease in membrane potential, serum calcium and serum selenium levels may play a critical role in the pathogenesis of pre-eclampsia. There may be a need for increasing the dietary intake of these essential trace metals during pregnancy to prevent pre-eclampsia in Owerri.

  20. Decreasing the amplitude deviation of Guassian filter in surface roughness measurements

    Science.gov (United States)

    Liu, Bo; Wang, Yu

    2008-12-01

    A new approach for decreasing the amplitude characteristic deviation of Guassian filter in surface roughness measurements is presented in this paper. According to Central Limit Theorem, many different Guassian approximation filters could be constructed. By using first-order Butterworth filter and moving average filter to approximate Guassian filter, their directions of amplitude deviation are opposite, and their locations of extreme value are close. So the linear combination of them could reduce the amplitude deviation greatly. The maximum amplitude deviation is only about 0.11% through paralleling them. The algorithm of this new method is simple and its efficiency is high.

  1. Decreased bacteria activity on Si3N4 surfaces compared with PEEK or titanium

    Directory of Open Access Journals (Sweden)

    Puckett S

    2012-09-01

    Full Text Available Deborah Gorth,1 Sabrina Puckett,1 Batur Ercan,1 Thomas J Webster,1 Mohamed Rahaman,2 B Sonny Bal31School of Engineering and Department of Orthopaedics, Brown University, Providence, RI, 2Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO, 3Department of Orthopaedic Surgery, School of Medicine, University of Missouri, Columbia, MO, USAAbstract: A significant need exists for orthopedic implants that can intrinsically resist bacterial colonization. In this study, three biomaterials that are used in spinal implants – titanium (Ti, poly-ether-ether-ketone (PEEK, and silicon nitride (Si3N4 – were tested to understand their respective susceptibility to bacterial infection with Staphylococcus epidermidis, Staphlococcus aureus, Pseudomonas aeruginosa, Escherichia coli and Enterococcus. Specifically, the surface chemistry, wettability, and nanostructured topography of respective biomaterials, and the effects on bacterial biofilm formation, colonization, and growth were investigated. Ti and PEEK were received with as-machined surfaces; both materials are hydrophobic, with net negative surface charges. Two surface finishes of Si3N4 were examined: as-fired and polished. In contrast to Ti and PEEK, the surface of Si3N4 is hydrophilic, with a net positive charge. A decreased biofilm formation was found, as well as fewer live bacteria on both the as-fired and polished Si3N4. These differences may reflect differential surface chemistry and surface nanostructure properties between the biomaterials tested. Because protein adsorption on material surfaces affects bacterial adhesion, the adsorption of fibronectin, vitronectin, and laminin on Ti, PEEK, and Si3N4 were also examined. Significantly greater amounts of these proteins adhered to Si3N4 than to Ti or PEEK. The findings of this study suggest that surface properties of biomaterials lead to differential adsorption of physiologic proteins, and that this

  2. CT colonography at low tube potential: using iterative reconstruction to decrease noise

    International Nuclear Information System (INIS)

    Chang, K.J.; Heisler, M.A.; Mahesh, M.; Baird, G.L.; Mayo-Smith, W.W.

    2015-01-01

    Aim: To determine the level of iterative reconstruction required to reduce increased image noise associated with low tube potential computed tomography (CT). Materials and methods: Fifty patients underwent CT colonography with a supine scan at 120 kVp and a prone scan at 100 kVp with other scan parameters unchanged. Both scans were reconstructed with filtered back projection (FBP) and increasing levels of adaptive statistical iterative reconstruction (ASiR) at 30%, 60%, and 90%. Mean noise, soft tissue and tagged fluid attenuation, contrast, and contrast-to-noise ratio (CNR) were collected from reconstructions at both 120 and 100 kVp and compared using a generalised linear mixed model. Results: Decreasing tube potential from 120 to 100 kVp significantly increased image noise by 30–34% and tagged fluid attenuation by 120 HU at all ASiR levels (p<0.0001, all measures). Increasing ASiR from 0% (FBP) to 30%, 60%, and 90% resulted in significant decreases in noise and increases in CNR at both tube potentials (p<0.001, all comparisons). Compared to 120 kVp FBP, ASiR greater than 30% at 100 kVp yielded similar or lower image noise. Conclusions: Iterative reconstruction adequately compensates for increased image noise associated with low tube potential imaging while improving CNR. An ASiR level of approximately 50% at 100 kVp yields similar noise to 120 kVp without ASiR. -- Highlights: •Peak kilovoltage (kVp) can be reduced to decrease radiation dose and increase contrast attenuation at a cost of increased image noise. •Utilizing iterative reconstruction can decrease image noise and increase contrast to noise ratio (CNR) independent of kVp. •Iterative reconstruction adequately compensates for increased image noise associated with low dose low kVp imaging while improving CNR. •An ASiR level of approximately 50% at 100 kVp yields similar noise to 120 kVp without ASiR

  3. Surface conditioning with Escherichia coli cell wall components can reduce biofilm formation by decreasing initial adhesion

    Directory of Open Access Journals (Sweden)

    Luciana C. Gomes

    2017-07-01

    Full Text Available Bacterial adhesion and biofilm formation on food processing surfaces pose major risks to human health. Non-efficient cleaning of equipment surfaces and piping can act as a conditioning layer that affects the development of a new biofilm post-disinfection. We have previously shown that surface conditioning with cell extracts could reduce biofilm formation. In the present work, we hypothesized that E. coli cell wall components could be implicated in this phenomena and therefore mannose, myristic acid and palmitic acid were tested as conditioning agents. To evaluate the effect of surface conditioning and flow topology on biofilm formation, assays were performed in agitated 96-well microtiter plates and in a parallel plate flow chamber (PPFC, both operated at the same average wall shear stress (0.07 Pa as determined by computational fluid dynamics (CFD. It was observed that when the 96-well microtiter plate and the PPFC were used to form biofilms at the same shear stress, similar results were obtained. This shows that the referred hydrodynamic feature may be a good scale-up parameter from high-throughput platforms to larger scale flow cell systems as the PPFC used in this study. Mannose did not have any effect on E. coli biofilm formation, but myristic and palmitic acid inhibited biofilm development by decreasing cell adhesion (in about 50%. These results support the idea that in food processing equipment where biofilm formation is not critical below a certain threshold, bacterial lysis and adsorption of cell components to the surface may reduce biofilm buildup and extend the operational time.

  4. Experimental dosing of wetlands with coagulants removes mercury from surface water and decreases mercury bioaccumulation in fish

    Science.gov (United States)

    Ackerman, Joshua T.; Kraus, Tamara E.C.; Fleck, Jacob A.; Krabbenhoft, David P.; Horwarth, William R.; Bachand, Sandra M.; Herzog, Mark; Hartman, Christopher; Bachand, Philip A.M.

    2015-01-01

    Mercury pollution is widespread globally, and strategies for managing mercury contamination in aquatic environments are necessary. We tested whether coagulation with metal-based salts could remove mercury from wetland surface waters and decrease mercury bioaccumulation in fish. In a complete randomized block design, we constructed nine experimental wetlands in California’s Sacramento–San Joaquin Delta, stocked them with mosquitofish (Gambusia affinis), and then continuously applied agricultural drainage water that was either untreated (control), or treated with polyaluminum chloride or ferric sulfate coagulants. Total mercury and methylmercury concentrations in surface waters were decreased by 62% and 63% in polyaluminum chloride treated wetlands and 50% and 76% in ferric sulfate treated wetlands compared to control wetlands. Specifically, following coagulation, mercury was transferred from the filtered fraction of water into the particulate fraction of water which then settled within the wetland. Mosquitofish mercury concentrations were decreased by 35% in ferric sulfate treated wetlands compared to control wetlands. There was no reduction in mosquitofish mercury concentrations within the polyaluminum chloride treated wetlands, which may have been caused by production of bioavailable methylmercury within those wetlands. Coagulation may be an effective management strategy for reducing mercury contamination within wetlands, but further studies should explore potential effects on wetland ecosystems.

  5. Experimental dosing of wetlands with coagulants removes mercury from surface water and decreases mercury bioaccumulation in fish.

    Science.gov (United States)

    Ackerman, Joshua T; Kraus, Tamara E C; Fleck, Jacob A; Krabbenhoft, David P; Horwath, William R; Bachand, Sandra M; Herzog, Mark P; Hartman, C Alex; Bachand, Philip A M

    2015-05-19

    Mercury pollution is widespread globally, and strategies for managing mercury contamination in aquatic environments are necessary. We tested whether coagulation with metal-based salts could remove mercury from wetland surface waters and decrease mercury bioaccumulation in fish. In a complete randomized block design, we constructed nine experimental wetlands in California's Sacramento-San Joaquin Delta, stocked them with mosquitofish (Gambusia affinis), and then continuously applied agricultural drainage water that was either untreated (control), or treated with polyaluminum chloride or ferric sulfate coagulants. Total mercury and methylmercury concentrations in surface waters were decreased by 62% and 63% in polyaluminum chloride treated wetlands and 50% and 76% in ferric sulfate treated wetlands compared to control wetlands. Specifically, following coagulation, mercury was transferred from the filtered fraction of water into the particulate fraction of water which then settled within the wetland. Mosquitofish mercury concentrations were decreased by 35% in ferric sulfate treated wetlands compared to control wetlands. There was no reduction in mosquitofish mercury concentrations within the polyaluminum chloride treated wetlands, which may have been caused by production of bioavailable methylmercury within those wetlands. Coagulation may be an effective management strategy for reducing mercury contamination within wetlands, but further studies should explore potential effects on wetland ecosystems.

  6. Decreases in tanning behaviors following a short online survey: Potential for prevention?

    Science.gov (United States)

    Rodgers, Rachel F; Franko, Debra L; Gottlieb, Mark; Daynard, Richard

    2015-01-01

    To date, tanning prevention programs have led to limited success. The aim of the present study was to investigate potential unexpected prevention effects of completing an online survey focused on tanning attitudes, behaviors, and knowledge among female college tanners. A sample of 92 female undergraduate students from the USA, mean age = 20.09, SD = 1.41 years, who engaged in indoor tanning completed an online survey assessing awareness of tanning-related health risks, appearance-based motivations to tan and not to tan, media literacy related to tanning marketing, and tanning behaviors in 2013. Four months later, participants were invited to complete a follow-up survey assessing tanning intentions and behaviors since completing the initial survey. Fifty-one participants (55%) completed the follow-up questions, of whom 43 (84.3%) reported having decreased or ceased engaging in indoor tanning. In addition participants provided comments indicating that completing the survey had lead to decreases in their tanning behaviors. Our study presents novel and compelling support for using brief online surveys for decreasing health-risk behaviors such as sunbed use. Such measures are extremely cost-effective and easy to disseminate and implement. Replication and extension of these findings are warranted.

  7. Green's functions potential fields on surfaces

    CERN Document Server

    Melnikov, Yuri A

    2017-01-01

    This book is comprehensive in its classical mathematical physics presentation, providing the reader with detailed instructions for obtaining Green's functions from scratch. Green's functions is an instrument easily accessible to practitioners who are engaged in design and exploitation of machines and structures in modern engineering practice. To date, there are no books available on the market that are devoted to the Green's function formalism for equations covered in this volume. The reader, with an undergraduate background in applied mathematics, can become an active user of the Green's function approach. For the first time, Green's functions are discussed for a specific class of problems dealing with potential fields induced in thin-wall structures and therefore, the reader will have first-hand access to a novel issue. This Work is accessible to researchers in applied mathematics, mechanics, and relevant disciplines such as engineering, as well as to upper level undergraduates and graduate students.

  8. Surface Potential of Polycrystalline Hematite in Aqueous Medium

    Directory of Open Access Journals (Sweden)

    Tajana Preočanin

    2011-01-01

    Full Text Available The surface potential of polycrystalline hematite in aqueous sodium perchlorate environment as a function of pH was examined. Surface potential of hematite was obtained from measured electrode potential of a nonporous polycrystalline hematite electrode. Acidic solution was titrated with base, and the backward titration with acid was performed. Substantial hysteresis was obtained which enabled location of the point of zero potential and equilibrium values of surface potentials. The theoretical interpretation of the equilibrium data was performed by applying the surface complexation model and the thermodynamic equilibrium constants for the first and the second step of surface protonation was obtained as logK1∘=11.3;logK2∘=2.8.

  9. Repulsive Casimir-Polder potential by a negative reflecting surface

    Science.gov (United States)

    Yuan, Qi-Zhang

    2015-07-01

    We present a scheme to generate an all-range long repulsive Casimir-Polder potential between a perfect negative reflecting surface and a ground-state atom. The repulsive potential is stable and does not decay with time. The Casimir-Polder potential is proportional to z-2 at short atom-surface distances and to z-4 at long atom-surface distances. Because of these advantages, this potential can help in building quantum reflectors, quantum levitating devices, and waveguides for matter waves.

  10. Frequency response in surface-potential driven electrohydrodynamics

    DEFF Research Database (Denmark)

    Ejsing, Louise Wellendorph; Smistrup, Kristian; Pedersen, Christian Møller

    2006-01-01

    Using a Fourier approach we offer a general solution to calculations of slip velocity within the circuit description of the electrohydrodynamics in a binary electrolyte confined by a plane surface with a modulated surface potential. We consider the case with a spatially constant intrinsic surface...... capacitance where the net flow rate is, in general, zero while harmonic rolls as well as time-averaged vortexlike components may exist depending on the spatial symmetry and extension of the surface potential. In general, the system displays a resonance behavior at a frequency corresponding to the inverse RC...

  11. Residual mitochondrial transmembrane potential decreases unsaturated fatty acid level in sake yeast during alcoholic fermentation

    Directory of Open Access Journals (Sweden)

    Kazutaka Sawada

    2016-01-01

    Full Text Available Oxygen, a key nutrient in alcoholic fermentation, is rapidly depleted during this process. Several pathways of oxygen utilization have been reported in the yeast Saccharomyces cerevisiae during alcoholic fermentation, namely synthesis of unsaturated fatty acid, sterols and heme, and the mitochondrial electron transport chain. However, the interaction between these pathways has not been investigated. In this study, we showed that the major proportion of unsaturated fatty acids of ester-linked lipids in sake fermentation mash is derived from the sake yeast rather than from rice or koji (rice fermented with Aspergillus. Additionally, during alcoholic fermentation, inhibition of the residual mitochondrial activity of sake yeast increases the levels of unsaturated fatty acids of ester-linked lipids. These findings indicate that the residual activity of the mitochondrial electron transport chain reduces molecular oxygen levels and decreases the synthesis of unsaturated fatty acids, thereby increasing the synthesis of estery flavors by sake yeast. This is the first report of a novel link between residual mitochondrial transmembrane potential and the synthesis of unsaturated fatty acids by the brewery yeast during alcoholic fermentation.

  12. Wind-generated Electricity in China: Decreasing Potential, Inter-annual Variability and Association with Changing Climate.

    Science.gov (United States)

    Sherman, Peter; Chen, Xinyu; McElroy, Michael B

    2017-11-24

    China hosts the world's largest market for wind-generated electricity. The financial return and carbon reduction benefits from wind power are sensitive to changing wind resources. Wind data derived from an assimilated meteorological database are used here to estimate what the wind generated electricity in China would have been on an hourly basis over the period 1979 to 2015 at a geographical resolution of approximately 50 km × 50 km. The analysis indicates a secular decrease in generating potential over this interval, with the largest declines observed for western Inner Mongolia (15 ± 7%) and the northern part of Gansu (17 ± 8%), two leading wind investment areas. The decrease is associated with long-term warming in the vicinity of the Siberian High (SH), correlated also with the observed secular increase in global average surface temperatures. The long-term trend is modulated by variability relating to the Pacific Decadal Oscillation (PDO) and the Arctic Oscillation (AO). A linear regression model incorporating indices for the PDO and AO, as well as the declining trend, can account for the interannual variability of wind power, suggesting that advances in long-term forecasting could be exploited to markedly improve management of future energy systems.

  13. Surface motion and confinement potential for a microwave confined corona

    International Nuclear Information System (INIS)

    Ensley, D.L.

    1979-07-01

    Approximate time dependent solutions for surface velocities and potentials are given for a plane polarized microwave field confining a hot, over-dense plasma corona. Steady state solutions to Poissons' equation can be applied to the time dependent case, provided transit time effects are included. The product of ion pressure and potential wave (surface) velocity gives an average heating rate approx. 7/32 NKT 0 V/sub theta/ directly to the ions

  14. Ethyl cellulose nanoparticles as a platform to decrease ulcerogenic potential of piroxicam: formulation and in vitro/in vivo evaluation.

    Science.gov (United States)

    El-Habashy, Salma E; Allam, Ahmed N; El-Kamel, Amal H

    2016-01-01

    Nanoparticles (NPs) have long gained significant interest for their use in various drug formulations in order to increase bioavailability, prolong drug release, and decrease side effects of highly toxic drugs. The objective of this investigation was to evaluate the potential of ethyl cellulose-based NPs (EC-NPs) to modulate the release and reduce ulcerogenicity of piroxicam (PX) after oral administration. PX-loaded EC-NPs were prepared by solvent evaporation technique using different stabilizers at three concentration levels. Morphological examination of selected formulas confirmed the formation of spherical NPs with slightly porous surface. Formulation containing poloxamer-stabilized EC-NPs (P188/0.2), having a particle size of 240.26±29.24 nm, polydispersity index of 0.562±0.030, entrapment efficiency of 85.29%±1.57%, and modulated release of PX (88% after 12 hours), was selected as the optimum formulation. Differential scanning calorimetry demonstrated the presence of PX in an amorphous form in the NPs. Fourier-transform infrared spectroscopy revealed the possible formation of hydrogen bond and the absence of chemical interaction. In vivo study, evaluation of pharmacokinetic parameters, evaluation of gastric irritation potential, and histological examination were conducted after administration of the selected formulation. Time to reach maximum plasma concentration, t max, of poloxamer-stabilized EC-NPs was significantly higher than that of Feldene(®) 20 mg capsules (P≤0.001). Encapsulation of the acidic, gastric offender PX into NPs managed to significantly suppress gastric ulceration potential in rats (P≤0.05) as compared to that of PX suspension. A reduction of 66% in mean ulcer index was observed. In conclusion, poloxamer-stabilized EC-NPs (P188/0.2) had a significant potential of offsetting deleterious side effects common in PX use.

  15. Potential utility of the thematic mapper for surface mine monitoring

    International Nuclear Information System (INIS)

    Irons, J.R.; Lachowski, H.M.

    1981-01-01

    One of many potential applications of the thematic mapper (TM) is surface mine monitoring. To assess this potential, data acquired by an aircraft multispectral scanner over Pennsylvania surface mines were preprocessed to simulate the anticipated spectral, spatial, and radiometric characteristics of TM data. False color imagery and thematic maps were derived from the simulated data and compared to imagery and maps derived from LANDSAT multispectral scanner subsystems data. On the basis of this comparison, TM data should definitely increase the detail and accuracy of remotely acquired surface mine information and may enable the remote determination of compliance with reclamation regulations

  16. Osteogenic potential of laser modified and conditioned titanium zirconium surfaces

    Directory of Open Access Journals (Sweden)

    P David Charles

    2016-01-01

    Full Text Available Statement of Problem: The osseointegration of dental implant is related to their composition and surface treatment. Titanium zirconium (TiZr has been introduced as an alternative to the commercially pure titanium and its alloys as dental implant material, which is attributed to its superior mechanical and biological properties. Surface treatments of TiZr have been introduced to enhance their osseointegration ability; however, reliable, easy to use surface modification technique has not been established. Purpose: The purpose of this study was to evaluate and compare the effect of neodymium-doped yttrium aluminum garnet (Nd-YAG laser surface treatment of TiZr implant alloy on their osteogenic potential. Materials and Methods: Twenty disc-shaped samples of 5 mm diameter and 2 mm height were milled from the TiZr alloy ingot. The polished discs were ultrasonically cleaned in distilled water. Ten samples each were randomly selected as Group A control samples and Group B consisted of Nd-YAG laser surface etched and conditioned test samples. These were evaluated for cellular response. Cellular adhesion and proliferation were quantified, and the results were statistically analyzed using nonparametric analysis. Cellular morphology was observed using electron and epiflurosence microscopy. Results: Nd-YAG laser surface modified and conditioned TiZr samples increased the osteogenic potential. Conclusion: Nd-YAG laser surface modification of TiZr, improves the cellular activity, surface roughness, and wettability, thereby increasing the osteogenic potential.

  17. Potential energy surfaces for nucleon exchanging in dinuclear systems

    International Nuclear Information System (INIS)

    Li Jianfeng; Xu Hushan; Li Wenfei; Zuo Wei; Li Junqing; Wang Nan; Zhao Enguang

    2003-01-01

    The experimental measurements have provided the evidence that the suppression of fusion cross-section caused by quasi-fission is very important for the synthesis of super-heavy nuclei by heavy ion collisions. The potential energy surface due to the nucleon transfer in the collision process is the driven potential, which governs the nucleon transfer, so that governs the competition between the fusion and quasi-fission. The dinuclear system potential energy surface also gives the information about the optimum projectile-target combination, as well as the optimum excitation energy for the synthesis of super-heavy nuclei by heavy ion collisions

  18. Biaxial potential of surface-stabilized ferroelectric liquid crystals

    Science.gov (United States)

    Kaznacheev, Anatoly; Pozhidaev, Evgeny; Rudyak, Vladimir; Emelyanenko, Alexander V.; Khokhlov, Alexei

    2018-04-01

    A biaxial surface potential Φs of smectic-C* surface-stabilized ferroelectric liquid crystals (SSFLCs) is introduced in this paper to explain the experimentally observed electric-field dependence of polarization P˜cell(E ) , in particular the shape of the static hysteresis loops. Our potential consists of three independent parts. The first nonpolar part Φn describes the deviation of the prime director n (which is the most probable orientation of the long molecular axes) from the easy alignment axis R , which is located in the boundary surface plane. It is introduced in the same manner as the uniaxial Rapini potential. The second part Φp of the potential is a polar term associated with the presence of the polar axis in a FLC. The third part Φm relates to the inherent FLC biaxiality, which has not been taken into consideration previously. The Φm part takes into account the deviations of the secondary director m (which is the most probable orientation of the short molecular axes) from the normal to the boundary surface. The overall surface potential Φs, which is a sum of Φn,Φp , and Φm, allows one to model the conditions when either one, two, or three minima of the SSFLC cell free energy are realized depending on the biaxiality extent. A monodomain or polydomain structure, as well as the bistability or monostability of SSFLC cells, depends on the number of free-energy minima, as confirmed experimentally. In this paper, we analyze the biaxiality impact on the FLC alignment. We also answer the question of whether the bistable or monostable structure can be formed in an SSFLC cell. Our approach is essentially based on a consideration of the biaxial surface potential, while the uniaxial surface potential cannot adequately describe the experimental observations in the FLC.

  19. The Contribution of Surface Potential to Diverse Problems in Electrostatics

    International Nuclear Information System (INIS)

    Horenstein, M

    2015-01-01

    Electrostatics spans many different subject areas. Some comprise “good electrostatics,” where charge is used for desirable purposes. Such areas include industrial manufacturing, electrophotography, surface modification, precipitators, aerosol control, and MEMS. Other areas comprise “bad electrostatics,” where charge is undesirable. Such areas include hazardous discharges, ESD, health effects, nuisance triboelectrification, particle contamination, and lightning. Conference proceedings such as this one inevitably include papers grouped around these topics. One common thread throughout is the surface potential developed when charge resides on an insulator surface. Often, the charged insulator will be in intimate contact with a ground plane. At other times, the charged insulator will be isolated. In either case, the resulting surface potential is important to such processes as propagating brush discharges, charge along a moving web, electrostatic biasing effects in MEMS, non-contacting voltmeters, field-effect transistor sensors, and the maximum possible charge on a woven fabric. (paper)

  20. Sliding surface searching method for slopes containing a potential weak structural surface

    Directory of Open Access Journals (Sweden)

    Aijun Yao

    2014-06-01

    Full Text Available Weak structural surface is one of the key factors controlling the stability of slopes. The stability of rock slopes is in general concerned with set of discontinuities. However, in soft rocks, failure can occur along surfaces approaching to a circular failure surface. To better understand the position of potential sliding surface, a new method called simplex-finite stochastic tracking method is proposed. This method basically divides sliding surface into two parts: one is described by smooth curve obtained by random searching, the other one is polyline formed by the weak structural surface. Single or multiple sliding surfaces can be considered, and consequently several types of combined sliding surfaces can be simulated. The paper will adopt the arc-polyline to simulate potential sliding surface and analyze the searching process of sliding surface. Accordingly, software for slope stability analysis using this method was developed and applied in real cases. The results show that, using simplex-finite stochastic tracking method, it is possible to locate the position of a potential sliding surface in the slope.

  1. Decreases in tanning behaviors following a short online survey: Potential for prevention?

    Directory of Open Access Journals (Sweden)

    Rachel F. Rodgers

    2015-01-01

    Conclusions: Our study presents novel and compelling support for using brief online surveys for decreasing health-risk behaviors such as sunbed use. Such measures are extremely cost-effective and easy to disseminate and implement. Replication and extension of these findings are warranted.

  2. Soil and gas and radon entry potentials for substructure surfaces

    International Nuclear Information System (INIS)

    Harrison, J.; Sextro, R.G.

    1990-01-01

    This paper reports on measurement techniques and parameters that describe the potential for areas of a building substructure to have high soil gas and radon entry rates which have been developed. Flows and pressures measured at test holes in substructure surfaces while the substructure was intentionally depressurized were used in a highly simplified electrical circuit to model the substructure/soil network. Data from four New Jersey houses indicate that the soil was a factor of two to six times more resistant to soil gas flow than substructure surfaces, concrete slab floors, including perimeter gaps, cracks, and other penetrations, were approximately five times more resistant to soil gas movement than hollow block walls, and radon entry potentials were highest for slab floors. These indices of entry potential may be useful for characterizing the relative leakiness of below-grade substructure surfaces and for determining the selection and placement of radon control systems

  3. Time-dependent image potential at a metal surface

    International Nuclear Information System (INIS)

    Alducin, M.; Diez Muino, R.; Juaristi, J.I.

    2003-01-01

    Transient effects in the image potential induced by a point charge suddenly created in front of a metal surface are studied. The time evolution of the image potential is calculated using linear response theory. Two different time scales are defined: (i) the time required for the creation of the image potential and (ii) the time it takes to converge to its stationary value. Their dependence on the distance of the charge to the surface is discussed. The effect of the electron gas damping is also analyzed. For a typical metallic density, the order of magnitude of the creation time is 0.1 fs, whereas for a charge created close to the surface the convergence time is around 1-2 fs

  4. Bulls grazing Kentucky 31 tall fescue exhibit impaired growth, semen quality, and decreased semen freezing potential

    Science.gov (United States)

    Serum prolactin (PRL) and testosterone concentrations, body weight, body composition, semen quality, and semen freezing potential for bulls grazing the toxic tall fescue (Lolium arundinaceum [Schreb.] Darbysh. ¼ Schedonorous arundinaceum [Schreb.] Dumort.) cultivar Kentucky 31 (E+) compared with a n...

  5. Surface potential domains on lamellar P3OT structures

    Energy Technology Data Exchange (ETDEWEB)

    Perez-GarcIa, B [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Abad, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Urbina, A [Departamento Electronica, TecnologIa de Computadoras y Proyectos, Universidad Politecnica de Cartagena, E-30202 Cartagena (Spain); Colchero, J [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain); Palacios-Lidon, E [Departamento Fisica, Facultad de Quimica (Campus Espinardo), Universidad de Murcia, E-30100 Murcia (Spain)

    2008-02-13

    In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place.

  6. Surface potential domains on lamellar P3OT structures

    International Nuclear Information System (INIS)

    Perez-GarcIa, B; Abad, J; Urbina, A; Colchero, J; Palacios-Lidon, E

    2008-01-01

    In this work the electrostatic properties of poly(3-octylthiophene) thin films have been studied on a nanometer scale by means of electrostatic force microscopy and Kelvin probe microscopy (KPM). The KPM images reveal that different surface contact potential domains coexist on the polymer surface. This result, together with additional capacitance measurements, indicates that the potential domains are related to the existence of dipoles due to different molecular arrangements. Finally, capacitance measurements as a function of the tip-sample bias voltage show that in all regions large band bending effects take place

  7. An adaptive interpolation scheme for molecular potential energy surfaces

    Science.gov (United States)

    Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa

    2016-08-01

    The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

  8. Reversible Compositional Control of Oxide Surfaces by Electrochemical Potentials

    KAUST Repository

    Mutoro, Eva

    2012-01-05

    Perovskite oxides can exhibit a wide range of interesting characteristics such as being catalytically active and electronically/ionically conducting, and thus, they have been used in a number of solid-state devices such as solid oxide fuel cells (SOFCs) and sensors. As the surface compositions of perovskites can greatly influence the catalytic properties, knowing and controlling their surface compositions is crucial to enhance device performance. In this study, we demonstrate that the surface strontium (Sr) and cobalt (Co) concentrations of perovskite-based thin films can be controlled reversibly at elevated temperatures by applying small electrical potential biases. The surface compositional changes of La 0.8Sr 0.2CoO 3-δ (LSC 113), (La 0.5Sr 0.5) 2CoO 4±δ (LSC 214), and LSC 214-decorated LSC 113 films (LSC 113/214) were investigated in situ by utilizing synchrotron-based X-ray photoelectron spectroscopy (XPS), where the largest changes of surface Sr were found for the LSC 113/214 surface. These findings offer the potential of reversibly controlling the surface functionality of perovskites. © 2011 American Chemical Society.

  9. Toward understanding whether superhydrophobic surfaces can really decrease fluidic friction drag.

    Science.gov (United States)

    Su, Bin; Li, Mei; Lu, Qinghua

    2010-04-20

    Superhydrophobic surfaces in nature such as legs of water striders can get an extra supporting force from the deformed water surface they contact, leading to an anticipation of using water-repellent surfaces on ship and even submarine hulls to reduce friction drag. Here, we first fabricate superhydrophobic coatings with microstructures on glass balls by introducing hydrophobic silica nanoparticles into a polyethylene terephthalate (PET) film. Then, the movement of a superhydrophobic ball on and below water surface is investigated and compared with that of a highly hydrophilic normal glass ball. The results reveal that a superhydrophobic ball can fall more slowly under water compared with a normal glass ball, because the dense microbubbles trapped at the solid/water interface around the superhydrophobic ball act not as a reducer, but as an enhancer for the friction drag. In contrast, the faster movement of a superhydrophobic ball on the water surface can be mainly attributed to the great reduction of skin friction owing to the increased area of the solid/atmosphere interface.

  10. Lunar Surface Potential Increases during Terrestrial Bow Shock Traversals

    Science.gov (United States)

    Collier, Michael R.; Stubbs, Timothy J.; Hills, H. Kent; Halekas, Jasper; Farrell, William M.; Delory, Greg T.; Espley, Jared; Freeman, John W.; Vondrak, Richard R.; Kasper, Justin

    2009-01-01

    Since the Apollo era the electric potential of the Moon has been a subject of interest and debate. Deployed by three Apollo missions, Apollo 12, Apollo 14 and Apollo 15, the Suprathermal Ion Detector Experiment (SIDE) determined the sunlit lunar surface potential to be about +10 Volts using the energy spectra of lunar ionospheric thermal ions accelerated toward the Moon. We present an analysis of Apollo 14 SIDE "resonance" events that indicate the lunar surface potential increases when the Moon traverses the dawn bow shock. By analyzing Wind spacecraft crossings of the terrestrial bow shock at approximately this location and employing current balancing models of the lunar surface, we suggest causes for the increasing potential. Determining the origin of this phenomenon will improve our ability to predict the lunar surface potential in support of human exploration as well as provide models for the behavior of other airless bodies when they traverse similar features such as interplanetary shocks, both of which are goals of the NASA Lunar Science Institute's Dynamic Response of the Environment At the Moon (DREAM) team.

  11. Long-term no-till and stover retention each decrease the global warming potential of irrigated continuous corn.

    Science.gov (United States)

    Jin, Virginia L; Schmer, Marty R; Stewart, Catherine E; Sindelar, Aaron J; Varvel, Gary E; Wienhold, Brian J

    2017-07-01

    Over the last 50 years, the most increase in cultivated land area globally has been due to a doubling of irrigated land. Long-term agronomic management impacts on soil organic carbon (SOC) stocks, soil greenhouse gas (GHG) emissions, and global warming potential (GWP) in irrigated systems, however, remain relatively unknown. Here, residue and tillage management effects were quantified by measuring soil nitrous oxide (N 2 O) and methane (CH 4 ) fluxes and SOC changes (ΔSOC) at a long-term, irrigated continuous corn (Zea mays L.) system in eastern Nebraska, United States. Management treatments began in 2002, and measured treatments included no or high stover removal (0 or 6.8 Mg DM ha -1  yr -1 , respectively) under no-till (NT) or conventional disk tillage (CT) with full irrigation (n = 4). Soil N 2 O and CH 4 fluxes were measured for five crop-years (2011-2015), and ΔSOC was determined on an equivalent mass basis to ~30 cm soil depth. Both area- and yield-scaled soil N 2 O emissions were greater with stover retention compared to removal and for CT compared to NT, with no interaction between stover and tillage practices. Methane comprised <1% of total emissions, with NT being CH 4 neutral and CT a CH 4 source. Surface SOC decreased with stover removal and with CT after 14 years of management. When ΔSOC, soil GHG emissions, and agronomic energy usage were used to calculate system GWP, all management systems were net GHG sources. Conservation practices (NT, stover retention) each decreased system GWP compared to conventional practices (CT, stover removal), but pairing conservation practices conferred no additional mitigation benefit. Although cropping system, management equipment/timing/history, soil type, location, weather, and the depth to which ΔSOC is measured affect the GWP outcomes of irrigated systems at large, this long-term irrigated study provides valuable empirical evidence of how management decisions can impact soil GHG emissions and surface

  12. Ethyl cellulose nanoparticles as a platform to decrease ulcerogenic potential of piroxicam: formulation and in vitro/in vivo evaluation

    Directory of Open Access Journals (Sweden)

    El-Habashy SE

    2016-05-01

    Full Text Available Salma E El-Habashy, Ahmed N Allam, Amal H El-Kamel Department of Pharmaceutics, Faculty of Pharmacy, Alexandria University, Alexandria, Egypt Abstract: Nanoparticles (NPs have long gained significant interest for their use in various drug formulations in order to increase bioavailability, prolong drug release, and decrease side effects of highly toxic drugs. The objective of this investigation was to evaluate the potential of ethyl cellulose-based NPs (EC-NPs to modulate the release and reduce ulcerogenicity of piroxicam (PX after oral administration. PX-loaded EC-NPs were prepared by solvent evaporation technique using different stabilizers at three concentration levels. Morphological examination of selected formulas confirmed the formation of spherical NPs with slightly porous surface. Formulation containing poloxamer-stabilized EC-NPs (P188/0.2, having a particle size of 240.26±29.24 nm, polydispersity index of 0.562±0.030, entrapment efficiency of 85.29%±1.57%, and modulated release of PX (88% after 12 hours, was selected as the optimum formulation. Differential scanning calorimetry demonstrated the presence of PX in an amorphous form in the NPs. Fourier-transform infrared spectroscopy revealed the possible formation of hydrogen bond and the absence of chemical interaction. In vivo study, evaluation of pharmacokinetic parameters, evaluation of gastric irritation potential, and histological examination were conducted after administration of the selected formulation. Time to reach maximum plasma concentration, tmax, of poloxamer-stabilized EC-NPs was significantly higher than that of Feldene® 20 mg capsules (P≤0.001. Encapsulation of the acidic, gastric offender PX into NPs managed to significantly suppress gastric ulceration potential in rats (P≤0.05 as compared to that of PX suspension. A reduction of 66% in mean ulcer index was observed. In conclusion, poloxamer-stabilized EC-NPs (P188/0.2 had a significant potential of

  13. Optimized surface-slab excited-state muffin-tin potential and surface core level shifts

    International Nuclear Information System (INIS)

    Rundgren, J.

    2003-01-01

    An optimized muffin-tin (MT) potential for surface slabs with preassigned surface core-level shifts (SCLS's) is presented. By using the MT radii as adjustable parameters the model is able to conserve the definition of the SCLS with respect to the bulk and concurrently to generate a potential that is continuous at the MT radii. The model is conceived for elastic electron scattering in a surface slab with exchange-correlation interaction described by the local density approximation. The model employs two data bases for the self-energy of the signal electron (after Hedin and Lundqvist or Sernelius). The potential model is discussed in detail with two surface structures Be(101-bar0), for which SCLS's are available, and Cu(111)p(2x2)Cs, in which the close-packed radii of the atoms are extremely different. It is considered plausible that tensor LEED based on an optimized MT potential can be used for determining SCLS's

  14. Glacier albedo decrease in the European Alps: potential causes and links with mass balances

    Science.gov (United States)

    Di Mauro, Biagio; Julitta, Tommaso; Colombo, Roberto

    2016-04-01

    Both mountain glaciers and polar ice sheets are losing mass all over the Earth. They are highly sensitive to climate variation, and the widespread reduction of glaciers has been ascribed to the atmospheric temperature increase. Beside this driver, also ice albedo plays a fundamental role in defining mass balance of glaciers. In fact, dark ice absorbs more energy causing faster glacier melting, and this can drive to more negative balances. Previous studies showed that the albedo of Himalayan glaciers and the Greenland Ice Sheet is decreasing with important rates. In this contribution, we tested the hypothesis that also glaciers in the European Alps are getting darker. We analyzed 16-year time series of MODIS (MODerate resolution Imaging Spectrometer) snow albedo from Terra (MOD13A1, 2000-2015) and Aqua (MYD13A1, 2002-2015) satellites. These data feature a spatial resolution of 500m and a daily temporal resolution. We evaluated the existence of a negative linear and nonlinear trend of the summer albedo values both at pixel and at glacier level. We also calculated the correlation between MODIS summer albedo and glacier mass balances (from the World Glaciological Monitoring Service, WGMS database), for all the glaciers with available mass balance during the considered period. In order to estimate the percentage of the summer albedo that can be explained by atmospheric temperature, we correlated MODIS albedo and monthly air temperature extracted from the ERA-Interim reanalysis dataset. Results show that decreasing trends exist with a strong spatial variability in the whole Alpine chain. In large glaciers, such as the Aletch (Swiss Alps), the trend varies significantly also within the glacier, showing that the trend is higher in the area across the accumulation and ablation zone. Over the 17 glaciers with mass balance available in the WGMS data set, 11 gave significant relationship with the MODIS summer albedo. Moreover, the comparison between ERA-Interim temperature

  15. Tuning the surface potential of Ag surfaces by chemisorption of oppositely-oriented thiolated carborane dipoles

    Czech Academy of Sciences Publication Activity Database

    Lübben, J.F.; Baše, Tomáš; Rupper, P.; Künniger, T.; Macháček, Jan; Guimond, S.

    2011-01-01

    Roč. 354, č. 1 (2011), s. 168-174 ISSN 0021-9797 R&D Projects: GA AV ČR(CZ) IAA400320901 Keywords : Adsorption * Thiolated carboranes * Silver surface * Surface potential * X-ray photoelectron spectroscopy Subject RIV: CA - Inorganic Chemistry Impact factor: 3.070, year: 2011

  16. A statistical nanomechanism of biomolecular patterning actuated by surface potential

    Science.gov (United States)

    Lin, Chih-Ting; Lin, Chih-Hao

    2011-02-01

    Biomolecular patterning on a nanoscale/microscale on chip surfaces is one of the most important techniques used in vitro biochip technologies. Here, we report upon a stochastic mechanics model we have developed for biomolecular patterning controlled by surface potential. The probabilistic biomolecular surface adsorption behavior can be modeled by considering the potential difference between the binding and nonbinding states. To verify our model, we experimentally implemented a method of electroactivated biomolecular patterning technology and the resulting fluorescence intensity matched the prediction of the developed model quite well. Based on this result, we also experimentally demonstrated the creation of a bovine serum albumin pattern with a width of 200 nm in 5 min operations. This submicron noncovalent-binding biomolecular pattern can be maintained for hours after removing the applied electrical voltage. These stochastic understandings and experimental results not only prove the feasibility of submicron biomolecular patterns on chips but also pave the way for nanoscale interfacial-bioelectrical engineering.

  17. Communication: Fitting potential energy surfaces with fundamental invariant neural network

    Energy Technology Data Exchange (ETDEWEB)

    Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China and University of Chinese Academy of Sciences, Beijing 100049, People’s Republic of China. (China)

    2016-08-21

    A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.

  18. Potential prognostic significance of decreased serum levels of TRAIL after acute myocardial infarction.

    Directory of Open Access Journals (Sweden)

    Paola Secchiero

    Full Text Available BACKGROUND: Since soluble TRAIL exhibits anti-inflammatory and anti-atherosclerotic activities both in vitro and in animal models, this study was designed to assess the relationship between the serum levels of TRAIL and clinical outcomes in patients with acute myocardial infarction (AMI. METHODOLOGY/PRINCIPAL FINDINGS: Levels of TRAIL were measured by ELISA in serial serum samples obtained from 60 patients admitted for AMI, both during hospitalization and in a follow-up of 12 months, as well as in 60 healthy control subjects. Serum levels of TRAIL were significantly decreased in patients with AMI at baseline (within 24 hours from admission, compared with healthy controls, and showed a significant inverse correlation with a series of negative prognostic markers, such as CK, CK-MB and BNP. TRAIL serum levels progressively increased at discharge, but normalized only at 6-12 months after AMI. Of note, low TRAIL levels at the patient discharge were associated with increased incidence of cardiac death and heart failure in the 12-month follow-up, even after adjustment for demographic and clinical risk parameters (hazard ratio [HR] of 0.93 [95% CI, 0.89 to 0.97]; p = 0.001. CONCLUSIONS/SIGNIFICANCE: Although the number of patients studied was limited, our findings indicate for the first time that circulating TRAIL might represent an important predictor of cardiovascular events, independent of conventional risk markers.

  19. The Potential Research of Catch Crop in Decrease Soil Nitrate Under Greenhouse Vegetable Production

    Directory of Open Access Journals (Sweden)

    YIN Xing

    2015-06-01

    Full Text Available In order to clarify the impact of catch crops on greenhouse vegetable soil nitrate, explore the mechanism of barrier and controll soil nitrogen leaching losses in greenhouse, and provide a theoretical basis for control nitrogen leaching and prevention of groundwater pollution, this study selected the traditional greenhouse vegetable rotation system in North China plain as research subjects, using field situ remediation technologies on deep-root planting catch crops in the vegetable fallow period by sweet corn, Achyranthes bidentata and white Chrysanthemum. The results showed that: nitrogen content and nitrogen uptake of sweet corn and sweet corn with Achyranthes bidentata intercropping were the highest, respectively 20.11 t·hm-2, 19.62 t·hm-2 and 240.34 kg·hm-2, 287.56 kg·hm-2, significantly higher than white Chrysanthemum. The density of root length and root dry weight decreased with soil depth in the profiles, root length density was demonstrated in order as: intercropping sweet corn> sweet corn> white Chrysanthemum> intercropping Achyranthes bidentata blume. The reduction of NO3--N of sweet corn reached 907.87 kg·hm-2 in soil profile 0~200 cm, significantly higher than sweet corn and hyssop intercropping and white Chrysanthemums. In the interim period of vegetable crop rotation, planting catch crops could effectively reduce nitrate accumulation in the soil, control the soil profile nitrate leaching down.

  20. Valence bond model potential energy surface for H4

    International Nuclear Information System (INIS)

    Silver, D.M.; Brown, N.J.

    1980-01-01

    Potential energy surfaces for the H 4 system are derived using the valence bond procedure. An ab initio evaluation of the valence bond energy expression is described and some of its numerical properties are given. Next, four semiempirical evaluations of the valence bond energy are defined and parametrized to yield reasonable agreement with various ab initio calculations of H 4 energies. Characteristics of these four H 4 surfaces are described by means of tabulated energy minima and equipotential contour maps for selected geometrical arrangements of the four nuclei

  1. [Decrease in N170 evoked potential component latency during repeated presentation of face images].

    Science.gov (United States)

    Verkhliutov, V M; Ushakov, V L; Strelets, V B

    2009-01-01

    The 15 healthy volunteers EEG from 28 channels was recorded during the presentation of visual stimuli in the form of face and building images. The stimuli were presented in two series. The first series consisted of 60 face and 60 building images presented in random order. The second series consisted of 30 face and 30 building images. The second series began 1.5-2 min after the end of the first ore. No instruction was given to the participants. P1, N170 and VPP EP components were identified for both stimuli categories. These components were located in the medial parietal area (Brodmann area 40). P1 and N170 components were recorded in the superior temporal fissure (Brodmann area 21, STS region), the first component had the latency 120 ms, the second one--155 ms. VPP was recorded with the latency 190 ms (Brodmann area 19). Dynamic mapping of EP components with the latency from 97 to 242 ms revealed the removal of positive maximums from occipital to frontal areas through temporal ones and their subsequent returning to occipital areas through the central ones. During the comparison of EP components to face and building images the amplitude differences were revealed in the following areas: P1--in frontal, central and anterior temporal areas, N170--in frontal, central, temporal and parietal areas, VPP--in all areas. It was also revealed that N170 latency was 12 ms shorter for face than for building images. It was proposed that the above mentioned N170 latency decrease for face in comparison with building images is connected with the different space location of the fusiform area responsible for face and building images recognition. Priming--the effect that is revealed during the repetitive face images presentation is interpreted as the manifestation of functional heterogeneity of the fusiform area responsible for the face images recognition. The hypothesis is put forward that the parts of extrastriate cortex which are located closer to the central retinotopical

  2. Surface contact potential patches and Casimir force measurements

    International Nuclear Information System (INIS)

    Kim, W. J.; Sushkov, A. O.; Lamoreaux, S. K.; Dalvit, D. A. R.

    2010-01-01

    We present calculations of contact potential surface patch effects that simplify previous treatments. It is shown that, because of the linearity of Laplace's equation, the presence of patch potentials does not affect an electrostatic calibration of a two-plate Casimir measurement apparatus. Using models that include long-range variations in the contact potential across the plate surfaces, a number of experimental observations can be reproduced and explained. For these models, numerical calculations show that if a voltage is applied between the plates which minimizes the force, a residual electrostatic force persists, and that the minimizing potential varies with distance. The residual force can be described by a fit to a simple two-parameter function involving the minimizing potential and its variation with distance. We show the origin of this residual force by use of a simple parallel capacitor model. Finally, the implications of a residual force that varies in a manner different from 1/d on the accuracy of previous Casimir measurements is discussed.

  3. Direct Covalent Grafting of Phytate to Titanium Surfaces through Ti-O-P Bonding Shows Bone Stimulating Surface Properties and Decreased Bacterial Adhesion.

    Science.gov (United States)

    Córdoba, Alba; Hierro-Oliva, Margarita; Pacha-Olivenza, Miguel Ángel; Fernández-Calderón, María Coronada; Perelló, Joan; Isern, Bernat; González-Martín, María Luisa; Monjo, Marta; Ramis, Joana M

    2016-05-11

    Myo-inositol hexaphosphate, also called phytic acid or phytate (IP6), is a natural molecule abundant in vegetable seeds and legumes. Among other functions, IP6 inhibits bone resorption. It is adsorbed on the surface of hydroxyapatite, inhibiting its dissolution and decreasing the progressive loss of bone mass. We present here a method to directly functionalize Ti surfaces covalently with IP6, without using a cross-linker molecule, through the reaction of the phosphate groups of IP6 with the TiO2 layer of Ti substrates. The grafting reaction consisted of an immersion in an IP6 solution to allow the physisorption of the molecules onto the substrate, followed by a heating step to obtain its chemisorption, in an adaptation of the T-Bag method. The reaction was highly dependent on the IP6 solution pH, only achieving a covalent Ti-O-P bond at pH 0. We evaluated two acidic pretreatments of the Ti surface, to increase its hydroxylic content, HNO3 30% and HF 0.2%. The structure of the coated surfaces was characterized by X-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry, and ellipsometry. The stability of the IP6 coating after three months of storage and after sterilization with γ-irradiation was also determined. Then, we evaluated the biological effect of Ti-IP6 surfaces in vitro on MC3T3-E1 osteoblastic cells, showing an osteogenic effect. Finally, the effect of the surfaces on the adhesion and biofilm viability of oral microorganisms S. mutans and S. sanguinis was also studied, and we found that Ti-IP6 surfaces decreased the adhesion of S. sanguinis. A surface that actively improves osseointegration while decreasing the bacterial adhesion could be suitable for use in bone implants.

  4. Decreased blood hepatitis B surface antibody levels linked to e-waste lead exposure in preschool children

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xijin [Laboratory of Environmental Medicine and Developmental Toxicology, and Guangdong Provincial Key Laboratory of Infectious Diseases, Shantou University Medical College, Shantou 515041, Guangdong (China); Department of Cell Biology and Genetics, Shantou University Medical College, Shantou 515041, Guangdong (China); Chen, Xiaojuan; Zhang, Jian [Laboratory of Environmental Medicine and Developmental Toxicology, and Guangdong Provincial Key Laboratory of Infectious Diseases, Shantou University Medical College, Shantou 515041, Guangdong (China); Guo, Pi [Department of Public Health, Shantou University Medical College, Shantou 515041, Guangdong (China); Fu, Tingzao; Dai, Yifeng [Laboratory of Environmental Medicine and Developmental Toxicology, and Guangdong Provincial Key Laboratory of Infectious Diseases, Shantou University Medical College, Shantou 515041, Guangdong (China); Lin, Stanley L. [Department of Pathophysiology and Key Immunopathology Laboratory of Guangdong Province, Shantou University Medical College, Shantou 515041, Guangdong (China); Huo, Xia, E-mail: xhuo@stu.edu.cn [Laboratory of Environmental Medicine and Developmental Toxicology, and Guangdong Provincial Key Laboratory of Infectious Diseases, Shantou University Medical College, Shantou 515041, Guangdong (China)

    2015-11-15

    Highlights: • Secondary exploratory analyses displayed a correlation of blood Pb to HBsAb levels. • Generalized linear mixed models were used to analyze two-phase data. • Children from an e-waste area had higher blood Pb levels and lower HBsAb titers. • Nearly 50% of Pb-exposed children fail to develop sufficient HBV immunity. • Different vaccination strategies are required for in e-waste areas. - Abstract: Lead (Pb) is a widespread environmental contaminant that can profoundly affect the immune system in vaccinated children. To explore the association between blood Pb and HBsAb levels in children chronically exposed to Pb, we measured hepatitis B surface antibody (HBsAb) titers, to reflect the immune response in the children of Guiyu, an electronic and electrical waste (e-waste) recycling area well known for environmental Pb contamination. We performed secondary exploratory analyses of blood Pb levels and plasma HBsAb titers in samples, taken in two phases between 2011 and 2012, from 590 children from Guiyu (exposed group) and Haojiang (reference group). Children living in the exposed area had higher blood Pb levels and lower HBsAb titers compared with children from the reference area. At each phase, generalized linear mixed models (GLMMs) showed that HBsAb titers were significantly negatively associated with child blood Pb levels. This work shows that a decreased immune response to hepatitis B vaccine and immune system might have potential harm to children with chronic Pb exposure. Importantly, nearly 50% of chronically exposed children failed to develop sufficient immunity to hepatitis in response to vaccination. Thus different vaccination strategies are needed for children living under conditions of chronic Pb exposure.

  5. Decreased blood hepatitis B surface antibody levels linked to e-waste lead exposure in preschool children

    International Nuclear Information System (INIS)

    Xu, Xijin; Chen, Xiaojuan; Zhang, Jian; Guo, Pi; Fu, Tingzao; Dai, Yifeng; Lin, Stanley L.; Huo, Xia

    2015-01-01

    Highlights: • Secondary exploratory analyses displayed a correlation of blood Pb to HBsAb levels. • Generalized linear mixed models were used to analyze two-phase data. • Children from an e-waste area had higher blood Pb levels and lower HBsAb titers. • Nearly 50% of Pb-exposed children fail to develop sufficient HBV immunity. • Different vaccination strategies are required for in e-waste areas. - Abstract: Lead (Pb) is a widespread environmental contaminant that can profoundly affect the immune system in vaccinated children. To explore the association between blood Pb and HBsAb levels in children chronically exposed to Pb, we measured hepatitis B surface antibody (HBsAb) titers, to reflect the immune response in the children of Guiyu, an electronic and electrical waste (e-waste) recycling area well known for environmental Pb contamination. We performed secondary exploratory analyses of blood Pb levels and plasma HBsAb titers in samples, taken in two phases between 2011 and 2012, from 590 children from Guiyu (exposed group) and Haojiang (reference group). Children living in the exposed area had higher blood Pb levels and lower HBsAb titers compared with children from the reference area. At each phase, generalized linear mixed models (GLMMs) showed that HBsAb titers were significantly negatively associated with child blood Pb levels. This work shows that a decreased immune response to hepatitis B vaccine and immune system might have potential harm to children with chronic Pb exposure. Importantly, nearly 50% of chronically exposed children failed to develop sufficient immunity to hepatitis in response to vaccination. Thus different vaccination strategies are needed for children living under conditions of chronic Pb exposure

  6. He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

    DEFF Research Database (Denmark)

    Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

    2013-01-01

    Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

  7. Electronic structure, molecular bonding and potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ruedenberg, K. [Ames Laboratory, IA (United States)

    1993-12-01

    By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.

  8. Surface deformation during an action potential in pearled cells

    Science.gov (United States)

    Mussel, Matan; Fillafer, Christian; Ben-Porath, Gal; Schneider, Matthias F.

    2017-11-01

    Electric pulses in biological cells (action potentials) have been reported to be accompanied by a propagating cell-surface deformation with a nanoscale amplitude. Typically, this cell surface is covered by external layers of polymer material (extracellular matrix, cell wall material, etc.). It was recently demonstrated in excitable plant cells (Chara braunii) that the rigid external layer (cell wall) hinders the underlying deformation. When the cell membrane was separated from the cell wall by osmosis, a mechanical deformation, in the micrometer range, was observed upon excitation of the cell. The underlying mechanism of this mechanical pulse has, to date, remained elusive. Herein we report that Chara cells can undergo a pearling instability, and when the pearled fragments were excited even larger and more regular cell shape changes were observed (˜10 -100 μ m in amplitude). These transient cellular deformations were captured by a curvature model that is based on three parameters: surface tension, bending rigidity, and pressure difference across the surface. In this paper these parameters are extracted by curve-fitting to the experimental cellular shapes at rest and during excitation. This is a necessary step to identify the mechanical parameters that change during an action potential.

  9. Theoretical studies of potential energy surfaces and computational methods

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.

  10. Nuclear momentum distribution and potential energy surface in hexagonal ice

    Science.gov (United States)

    Lin, Lin; Morrone, Joseph; Car, Roberto; Parrinello, Michele

    2011-03-01

    The proton momentum distribution in ice Ih has been recently measured by deep inelastic neutron scattering and calculated from open path integral Car-Parrinello simulation. Here we report a detailed investigation of the relation between momentum distribution and potential energy surface based on both experiment and simulation results. The potential experienced by the proton is largely harmonic and characterized by 3 principal frequencies, which can be associated to weighted averages of phonon frequencies via lattice dynamics calculations. This approach also allows us to examine the importance of quantum effects on the dynamics of the oxygen nuclei close to the melting temperature. Finally we quantify the anharmonicity that is present in the potential acting on the protons. This work is supported by NSF and by DOE.

  11. Intermolecular potential energy surface and thermophysical properties of propane.

    Science.gov (United States)

    Hellmann, Robert

    2017-03-21

    A six-dimensional potential energy surface (PES) for the interaction of two rigid propane molecules was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations level of theory for 9452 configurations. An analytical site-site potential function with 14 sites per molecule was fitted to the calculated interaction energies. To validate the analytical PES, the second virial coefficient and the dilute gas shear viscosity and thermal conductivity of propane were computed. The dispersion part of the potential function was slightly adjusted such that quantitative agreement with the most accurate experimental data for the second virial coefficient at room temperature was achieved. The adjusted PES yields values for the three properties that are in very good agreement with the best experimental data at all temperatures.

  12. Spatial potential ripples of azimuthal surface modes in topological insulator Bi2Te3 nanowires.

    Science.gov (United States)

    Muñoz Rojo, Miguel; Zhang, Yingjie; Manzano, Cristina V; Alvaro, Raquel; Gooth, Johannes; Salmeron, Miquel; Martin-Gonzalez, Marisol

    2016-01-11

    Topological insulators (TI) nanowires (NW) are an emerging class of structures, promising both novel quantum effects and potential applications in low-power electronics, thermoelectrics and spintronics. However, investigating the electronic states of TI NWs is complicated, due to their small lateral size, especially at room temperature. Here, we perform scanning probe based nanoscale imaging to resolve the local surface potential landscapes of Bi2Te3 nanowires (NWs) at 300 K. We found equipotential rings around the NWs perimeter that we attribute to azimuthal 1D modes. Along the NW axis, these modes are altered, forming potential ripples in the local density of states, due to intrinsic disturbances. Potential mapping of electrically biased NWs enabled us to accurately determine their conductivity which was found to increase with the decrease of NW diameter, consistent with surface dominated transport. Our results demonstrate that TI NWs can pave the way to both exotic quantum states and novel electronic devices.

  13. Acute stress exposure preceding transient global brain ischemia exacerbates the decrease in cortical remodeling potential in the rat retrosplenial cortex.

    Science.gov (United States)

    Kutsuna, Nobuo; Yamashita, Akiko; Eriguchi, Takashi; Oshima, Hideki; Suma, Takeshi; Sakatani, Kaoru; Yamamoto, Takamitsu; Yoshino, Atsuo; Katayama, Yoichi

    2014-01-01

    Doublecortin (DCX)-immunoreactive (-ir) cells are candidates that play key roles in adult cortical remodeling. We have previously reported that DCX-ir cells decrease after stress exposure or global brain ischemia (GBI) in the cingulate cortex (Cg) of rats. Herein, we investigate whether the decrease in DCX-ir cells is exacerbated after GBI due to acute stress exposure preconditioning. Twenty rats were divided into 3 groups: acute stress exposure before GBI (Group P), non-stress exposure before GBI (Group G), and controls (Group C). Acute stress or GBI was induced by a forced swim paradigm or by transient bilateral common carotid artery occlusion, respectively. DCX-ir cells were investigated in the anterior cingulate cortex (ACC) and retrosplenial cortex (RS). The number of DCX-ir cells per unit area (mm(2)) decreased after GBI with or without stress preconditioning in the ACC and in the RS (ANOVA followed by a Tukey-type test, P<0.001). Moreover, compared to Group G, the number in Group P decreased significantly in RS (P<0.05), though not significantly in ACC. Many of the DCX-ir cells were co-localized with the GABAergic neuronal marker parvalbumin. The present study indicates that cortical remodeling potential of GABAergic neurons of Cg decreases after GBI, and moreover, the ratio of the decrease is exacerbated by acute stress preconditioning in the RS. Copyright © 2013 Elsevier Ireland Ltd and the Japan Neuroscience Society. All rights reserved.

  14. Measuring surface flow velocity with smartphones: potential for citizen observatories

    Science.gov (United States)

    Weijs, Steven V.; Chen, Zichong; Brauchli, Tristan; Huwald, Hendrik

    2014-05-01

    Stream flow velocity is an important variable for discharge estimation and research on sediment dynamics. Given the influence of the latter on rating curves (stage-discharge relations), and the relative scarcity of direct streamflow measurements, surface velocity measurements can offer important information for, e.g., flood warning, hydropower, and hydrological science and engineering in general. With the growing amount of sensing and computing power in the hands of more outdoorsy individuals, and the advances in image processing techniques, there is now a tremendous potential to obtain hydrologically relevant data from motivated citizens. This is the main focus of the interdisciplinary "WeSenseIt" project, a citizen observatory of water. In this subproject, we investigate the feasibility of stream flow surface velocity measurements from movie clips taken by (smartphone-) cameras. First results from movie-clip derived velocity information will be shown and compared to reference measurements.

  15. Physisorption of an electron in deep surface potentials off a dielectric surface

    International Nuclear Information System (INIS)

    Heinisch, R. L.; Bronold, F. X.; Fehske, H.

    2011-01-01

    We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multiphonon transitions are responsible for electron energy relaxation. Focusing on multiphonon processes due to the nonlinearity of the coupling between the external electron and the acoustic bulk phonon triggering the transitions between surface states, we calculate electron desorption times for graphite, MgO, CaO, Al 2 O 3 , and SiO 2 and electron sticking coefficients for Al 2 O 3 , CaO, and SiO 2 . To reveal the kinetic stages of electron physisorption, we moreover study the time evolution of the image-state occupancy and the energy-resolved desorption flux. Depending on the potential depth and the surface temperature, we identify two generic scenarios: (i) adsorption via trapping in shallow image states followed by relaxation to the lowest image state and desorption from that state via a cascade through the second strongly bound image state in not too deep potentials, and (ii) adsorption via trapping in shallow image states but followed by a relaxation bottleneck retarding the transition to the lowest image state and desorption from that state via a one-step process to the continuum in deep potentials.

  16. Pharmaceutical and biomedical potential of surface engineered dendrimers.

    Science.gov (United States)

    Satija, Jitendra; Gupta, Umesh; Jain, Narendra Kumar

    2007-01-01

    Dendrimers are hyperbranched, globular, monodisperse, nanometric polymeric architecture, having definite molecular weight, shape, and size (which make these an inimitable and optimum carrier molecule in pharmaceutical field). Dendritic architecture is having immense potential over the other carrier systems, particularly in the field of drug delivery because of their unique properties, such as structural uniformity, high purity, efficient membrane transport, high drug pay load, targeting potential, and good colloidal, biological, and shelf stability. Despite their enormous applicability in different areas, the inherent cytotoxicity, reticuloendothelial system (RES) uptake, drug leakage, immunogenicity, and hemolytic toxicity restricted their use in clinical applications, which is primarily associated with cationic charge present on the periphery due to amine groups. To overcome this toxic nature of dendrimers, some new types of nontoxic, biocompatible, and biodegradable dendrimers have been developed (e.g., polyester dendrimer, citric acid dendrimer, arginine dendrimer, carbohydrate dendrimers, etc.). The surface engineering of parent dendrimers is graceful and convenient strategy, which not only shields the positive charge to make this carrier more biomimetic but also improves the physicochemical and biological behavior of parent dendrimers. Thus, surface modification chemistry of parent dendrimers holds promise in pharmaceutical applications (such as solubilization, improved drug encapsulation, enhanced gene transfection, sustained and controlled drug release, intracellular targeting) and in the diagnostic field. Development of multifunctional dendrimer holds greater promise toward the biomedical applications because a number of targeting ligands determine specificity in the same manner as another type of group would secure stability in biological milieu and prolonged circulation, whereas others facilitate their transport through cell membranes. Therefore, as a

  17. Groundwater recharge in suburban areas of Hanoi, Vietnam: effect of decreasing surface-water bodies and land-use change

    Science.gov (United States)

    Kuroda, Keisuke; Hayashi, Takeshi; Do, An Thuan; Canh, Vu Duc; Nga, Tran Thi Viet; Funabiki, Ayako; Takizawa, Satoshi

    2017-05-01

    Over-exploited groundwater is expected to remain the predominant source of domestic water in suburban areas of Hanoi, Vietnam. In order to evaluate the effect on groundwater recharge, of decreasing surface-water bodies and land-use change caused by urbanization, the relevant groundwater systems and recharge pathways must be characterized in detail. To this end, water levels and water quality were monitored for 3 years regarding groundwater and adjacent surface-water bodies, at two typical suburban sites in Hanoi. Stable isotope (δ18O, δD of water) analysis and hydrochemical analysis showed that the water from both aquifers and aquitards, including the groundwater obtained from both the monitoring wells and the neighboring household tubewells, was largely derived from evaporation-affected surface-water bodies (e.g., ponds, irrigated farmlands) rather than from rivers. The water-level monitoring results suggested distinct local-scale flow systems for both a Holocene unconfined aquifer (HUA) and Pleistocene confined aquifer (PCA). That is, in the case of the HUA, lateral recharge through the aquifer from neighboring ponds and/or irrigated farmlands appeared to be dominant, rather than recharge by vertical rainwater infiltration. In the case of the PCA, recharge by the above-lying HUA, through areas where the aquitard separating the two aquifers was relatively thin or nonexistent, was suggested. As the decrease in the local surface-water bodies will likely reduce the groundwater recharge, maintaining and enhancing this recharge (through preservation of the surface-water bodies) is considered as essential for the sustainable use of groundwater in the area.

  18. Probing surface charge potentials of clay basal planes and edges by direct force measurements.

    Science.gov (United States)

    Zhao, Hongying; Bhattacharjee, Subir; Chow, Ross; Wallace, Dean; Masliyah, Jacob H; Xu, Zhenghe

    2008-11-18

    The dispersion and gelation of clay suspensions have major impact on a number of industries, such as ceramic and composite materials processing, paper making, cement production, and consumer product formulation. To fundamentally understand controlling mechanisms of clay dispersion and gelation, it is necessary to study anisotropic surface charge properties and colloidal interactions of clay particles. In this study, a colloidal probe technique was employed to study the interaction forces between a silica probe and clay basal plane/edge surfaces. A muscovite mica was used as a representative of 2:1 phyllosilicate clay minerals. The muscovite basal plane was prepared by cleavage, while the edge surface was obtained by a microtome cutting technique. Direct force measurements demonstrated the anisotropic surface charge properties of the basal plane and edge surface. For the basal plane, the long-range forces were monotonically repulsive within pH 6-10 and the measured forces were pH-independent, thereby confirming that clay basal planes have permanent surface charge from isomorphic substitution of lattice elements. The measured interaction forces were fitted well with the classical DLVO theory. The surface potentials of muscovite basal plane derived from the measured force profiles were in good agreement with those reported in the literature. In the case of edge surfaces, the measured forces were monotonically repulsive at pH 10, decreasing with pH, and changed to be attractive at pH 5.6, strongly suggesting that the charge on the clay edge surfaces is pH-dependent. The measured force profiles could not be reasonably fitted with the classical DLVO theory, even with very small surface potential values, unless the surface roughness was considered. The surface element integration (SEI) method was used to calculate the DLVO forces to account for the surface roughness. The surface potentials of the muscovite edges were derived by fitting the measured force profiles with the

  19. Surface characterization of hemodialysis membranes based on streaming potential measurements.

    Science.gov (United States)

    Werner, C; Jacobasch, H J; Reichelt, G

    1995-01-01

    Hemodialysis membranes made from cellulose (CUPROPHAN, HEMOPHAN) and sulfonated polyethersulfone (SPES) were characterized using the streaming potential technique to determine the zeta potential at their interfaces against well-defined aqueous solutions of varied pH and potassium chloride concentrations. Streaming potential measurements enable distinction between different membrane materials. In addition to parameters of the electrochemical double layer at membrane interfaces, thermodynamic characteristics of adsorption of different solved species were evaluated. For that aim a description of double layer formation as suggested by Börner and Jacobasch (in: Electrokinetic Phenomena, p. 231. Institut für Technologie der Polymere, Dresden (1989)) was applied which is based on the generally accepted model of the electrochemical double layer according to Stern (Z. Elektrochemie 30, 508 (1924)) and Grahame (Chem. Rev. 41, 441 (1947)). The membranes investigated show different surface acidic/basic and polar/nonpolar behavior. Furthermore, alterations of membrane interfaces through adsorption processes of components of biologically relevant solutions were shown to be detectable by streaming potential measurements.

  20. Potential dependent adhesion forces on bare and underpotential deposition modified electrode surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Serafin, J.M.; Hsieh, S.J.; Monahan, J.; Gewirth, A.A. [Univ. of Illinois, Urbana, IL (United States)

    1998-12-03

    Adhesion force measurements are used to determine the potential dependence of the force of adhesion between a Si{sub 3}N{sub 4} cantilever and a Au(111) surface modified by the underpotential deposition (upd) of Bi or Cu in acid solution or by oxide formation. The measured work of adhesion is near zero for most of the potential region examined in Bi upd but rises after the formation of a full Bi monolayer. The work of adhesion is high at positive potentials for Cu upd but then decreases as the Cu partial and full monolayers are formed. The work of adhesion is low in the oxide region on Au(111) but rises following the sulfate disordering transition at 1.1 V vs NHE. These results are interpreted in terms of the degree of solvent order on the electrode surface.

  1. Forces on nuclei moving on autoionizing molecular potential energy surfaces.

    Science.gov (United States)

    Moiseyev, Nimrod

    2017-01-14

    Autoionization of molecular systems occurs in diatomic molecules and in small biochemical systems. Quantum chemistry packages enable calculation of complex potential energy surfaces (CPESs). The imaginary part of the CPES is associated with the autoionization decay rate, which is a function of the molecular structure. Molecular dynamics simulations, within the framework of the Born-Oppenheimer approximation, require the definition of a force field. The ability to calculate the forces on the nuclei in bio-systems when autoionization takes place seems to rely on an understanding of radiative damages in RNA and DNA arising from the release of slow moving electrons which have long de Broglie wavelengths. This work addresses calculation of the real forces on the nuclei moving on the CPES. By using the transformation of the time-dependent Schrödinger equation, previously used by Madelung, we proved that the classical forces on nuclei moving on the CPES correlated with the gradient of the real part of the CPES. It was proved that the force on the nuclei of the metastable molecules is time independent although the probability to detect metastable molecules exponentially decays. The classical force is obtained from the transformed Schrödinger equation when ℏ=0 and the Schrödinger equation is reduced to the classical (Newtonian) equations of motion. The forces on the nuclei regardless on what potential energy surface they move (parent CPES or product real PESs) vary in time due to the autoionization process.

  2. Profiling of the Tox21 Chemical Collection for Mitochondrial Function to Identify Compounds that Acutely Decrease Mitochondrial Membrane Potential

    Science.gov (United States)

    Attene-Ramos, Matias S.; Huang, Ruili; Michael, Sam; Witt, Kristine L.; Richard, Ann; Tice, Raymond R.; Simeonov, Anton; Austin, Christopher P.

    2014-01-01

    Background: Mitochondrial dysfunction has been implicated in the pathogenesis of a variety of disorders including cancer, diabetes, and neurodegenerative and cardiovascular diseases. Understanding whether different environmental chemicals and druglike molecules impact mitochondrial function represents an initial step in predicting exposure-related toxicity and defining a possible role for such compounds in the onset of various diseases. Objectives: We sought to identify individual chemicals and general structural features associated with changes in mitochondrial membrane potential (MMP). Methods: We used a multiplexed [two end points in one screen; MMP and adenosine triphosphate (ATP) content] quantitative high throughput screening (qHTS) approach combined with informatics tools to screen the Tox21 library of 10,000 compounds (~ 8,300 unique chemicals) at 15 concentrations each in triplicate to identify chemicals and structural features that are associated with changes in MMP in HepG2 cells. Results: Approximately 11% of the compounds (913 unique compounds) decreased MMP after 1 hr of treatment without affecting cell viability (ATP content). In addition, 309 compounds decreased MMP over a concentration range that also produced measurable cytotoxicity [half maximal inhibitory concentration (IC50) in MMP assay/IC50 in viability assay ≤ 3; p Tice RR, Simeonov A, Austin CP, Xia M. 2015. Profiling of the Tox21 chemical collection for mitochondrial function to identify compounds that acutely decrease mitochondrial membrane potential. Environ Health Perspect 123:49–56; http://dx.doi.org/10.1289/ehp.1408642 PMID:25302578

  3. Chronic unpredictable stress decreases expression of brain-derived neurotrophic factor (BDNF) in mouse ovaries: relationship to oocytes developmental potential.

    Science.gov (United States)

    Wu, Li-Min; Hu, Mei-Hong; Tong, Xian-Hong; Han, Hui; Shen, Ni; Jin, Ren-Tao; Wang, Wei; Zhou, Gui-Xiang; He, Guo-Ping; Liu, Yu-Sheng

    2012-01-01

    Brain-derived neurotropic factor (BDNF) was originally described in the nervous system but has been shown to be expressed in ovary tissues recently, acting as a paracrine/autocrine regulator required for developments of follicles and oocytes. Although it is generally accepted that chronic stress impairs female reproduction and decreases the expression of BDNF in limbic structures of central nervous system, which contributes to mood disorder. However, it is not known whether chronic stress affects oocytes developments, nor whether it affects expression of BDNF in ovary. Mice were randomly assigned into control group, stressed group, BDNF-treated group and BDNF-treated stressed group. The chronic unpredictable mild stress model was used to produce psychosocial stress in mice, and the model was verified by open field test and hypothalamic-pituitary-adrenal (HPA) axis activity. The methods of immunohistochemistry and western blotting were used to detect BDNF protein level and distribution. The number of retrieved oocytes, oocyte maturation, embryo cleavage and the rates of blastocyst formation after parthenogenetic activation were evaluated. Chronic unpredictable stress decreased the BDNF expression in antral follicles, but didn't affect the BDNF expression in primordial, primary and secondary follicles. Chronic unpredictable stress also decreased the number of retrieved oocytes and the rate of blastocyst formation, which was rescued by exogenous BDNF treatment. BDNF in mouse ovaries may be related to the decreased number of retrieved oocytes and impaired oocytes developmental potential induced by chronic unpredictable stress.

  4. Chronic unpredictable stress decreases expression of brain-derived neurotrophic factor (BDNF in mouse ovaries: relationship to oocytes developmental potential.

    Directory of Open Access Journals (Sweden)

    Li-Min Wu

    Full Text Available BACKGROUND: Brain-derived neurotropic factor (BDNF was originally described in the nervous system but has been shown to be expressed in ovary tissues recently, acting as a paracrine/autocrine regulator required for developments of follicles and oocytes. Although it is generally accepted that chronic stress impairs female reproduction and decreases the expression of BDNF in limbic structures of central nervous system, which contributes to mood disorder. However, it is not known whether chronic stress affects oocytes developments, nor whether it affects expression of BDNF in ovary. METHODS: Mice were randomly assigned into control group, stressed group, BDNF-treated group and BDNF-treated stressed group. The chronic unpredictable mild stress model was used to produce psychosocial stress in mice, and the model was verified by open field test and hypothalamic-pituitary-adrenal (HPA axis activity. The methods of immunohistochemistry and western blotting were used to detect BDNF protein level and distribution. The number of retrieved oocytes, oocyte maturation, embryo cleavage and the rates of blastocyst formation after parthenogenetic activation were evaluated. RESULTS: Chronic unpredictable stress decreased the BDNF expression in antral follicles, but didn't affect the BDNF expression in primordial, primary and secondary follicles. Chronic unpredictable stress also decreased the number of retrieved oocytes and the rate of blastocyst formation, which was rescued by exogenous BDNF treatment. CONCLUSION: BDNF in mouse ovaries may be related to the decreased number of retrieved oocytes and impaired oocytes developmental potential induced by chronic unpredictable stress.

  5. Surface-wave potential for triggering tectonic (nonvolcanic) tremor

    Science.gov (United States)

    Hill, D.P.

    2010-01-01

    Source processes commonly posed to explain instances of remote dynamic triggering of tectonic (nonvolcanic) tremor by surface waves include frictional failure and various modes of fluid activation. The relative potential for Love- and Rayleigh-wave dynamic stresses to trigger tectonic tremor through failure on critically stressed thrust and vertical strike-slip faults under the Coulomb-Griffith failure criteria as a function of incidence angle is anticorrelated over the 15- to 30-km-depth range that hosts tectonic tremor. Love-wave potential is high for strike-parallel incidence on low-angle reverse faults and null for strike-normal incidence; the opposite holds for Rayleigh waves. Love-wave potential is high for both strike-parallel and strike-normal incidence on vertical, strike-slip faults and minimal for ~45?? incidence angles. The opposite holds for Rayleigh waves. This pattern is consistent with documented instances of tremor triggered by Love waves incident on the Cascadia mega-thrust and the San Andreas fault (SAF) in central California resulting from shear failure on weak faults (apparent friction, ????? 0.2). However, documented instances of tremor triggered by surface waves with strike-parallel incidence along the Nankai megathrust beneath Shikoku, Japan, is associated primarily with Rayleigh waves. This is consistent with the tremor bursts resulting from mixed-mode failure (crack opening and shear failure) facilitated by near-lithostatic ambient pore pressure, low differential stress, with a moderate friction coefficient (?? ~ 0.6) on the Nankai subduction interface. Rayleigh-wave dilatational stress is relatively weak at tectonic tremor source depths and seems unlikely to contribute significantly to the triggering process, except perhaps for an indirect role on the SAF in sustaining tremor into the Rayleigh-wave coda that was initially triggered by Love waves.

  6. Accounting for the Decreasing Reaction Potential of Heterogeneous Aquifers in a Stochastic Framework of Aquifer-Scale Reactive Transport

    Science.gov (United States)

    Loschko, Matthias; Wöhling, Thomas; Rudolph, David L.; Cirpka, Olaf A.

    2018-01-01

    Many groundwater contaminants react with components of the aquifer matrix, causing a depletion of the aquifer's reactivity with time. We discuss conceptual simplifications of reactive transport that allow the implementation of a decreasing reaction potential in reactive-transport simulations in chemically and hydraulically heterogeneous aquifers without relying on a fully explicit description. We replace spatial coordinates by travel-times and use the concept of relative reactivity, which represents the reaction-partner supply from the matrix relative to a reference. Microorganisms facilitating the reactions are not explicitly modeled. Solute mixing is neglected. Streamlines, obtained by particle tracking, are discretized in travel-time increments with variable content of reaction partners in the matrix. As exemplary reactive system, we consider aerobic respiration and denitrification with simplified reaction equations: Dissolved oxygen undergoes conditional zero-order decay, nitrate follows first-order decay, which is inhibited in the presence of dissolved oxygen. Both reactions deplete the bioavailable organic carbon of the matrix, which in turn determines the relative reactivity. These simplifications reduce the computational effort, facilitating stochastic simulations of reactive transport on the aquifer scale. In a one-dimensional test case with a more detailed description of the reactions, we derive a potential relationship between the bioavailable organic-carbon content and the relative reactivity. In a three-dimensional steady-state test case, we use the simplified model to calculate the decreasing denitrification potential of an artificial aquifer over 200 years in an ensemble of 200 members. We demonstrate that the uncertainty in predicting the nitrate breakthrough in a heterogeneous aquifer decreases with increasing scale of observation.

  7. Exercise body surface potential mapping in single and multiple coronary artery disease

    International Nuclear Information System (INIS)

    Montague, T.J.; Witkowski, F.X.; Miller, R.M.; Johnstone, D.E.; MacKenzie, R.B.; Spencer, C.A.; Horacek, B.M.

    1990-01-01

    Body surface ST integral maps were recorded in 36 coronary artery disease (CAD) patients at: rest; peak, angina-limited exercise; and, 1 and 5 min of recovery. They were compared to maps of 15 CAD patients who exercised to fatigue, without angina, and eight normal subjects. Peak exercise heart rates were similar (NS) in all groups. With exercise angina, patients with two and three vessel CAD had significantly (p less than 0.05) greater decrease in the body surface sum of ST integral values than patients with single vessel CAD. CAD patients with exercise fatigue, in the absence of angina, had decreased ST integrals similar (NS) to patients with single vessel CAD who manifested angina and the normal control subjects. There was, however, considerable overlap among individuals; some patients with single vessel CAD had as much exercise ST integral decrease as patients with three vessel CAD. All CAD patients had persistent ST integral decreases at 5 min of recovery and there was a direct correlation of the recovery and peak exercise ST changes. Exercise ST changes correlated, as well, with quantitative CAD angiographic scores, but not with thallium perfusion scores. These data suggest exercise ST integral body surface mapping allows quantitation of myocardium at ischemic risk in patients with CAD, irrespective of the presence or absence of ischemic symptoms during exercise. A major potential application of this technique is selection of CAD therapy guided by quantitative assessment of ischemic myocardial risk

  8. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    International Nuclear Information System (INIS)

    Schaefer, Bastian; Goedecker, Stefan; Alireza Ghasemi, S.; Roy, Shantanu

    2015-01-01

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods

  9. Experimental survey of the potential energy surfaces associated with fission

    International Nuclear Information System (INIS)

    Britt, H.C.

    1980-01-01

    Progress in the experimental determination of the properties of the potential energy surface associated with fission is reviewed. The importance of nuclear symmetry effects on the calculation of fission widths is demonstrated. Evidence is presented for the fragmentation of the mass-asymmetric second barrier in the thorium region and the axial asymmetric first barrier in the californium region. Detailed analyses of experimental data suggest the presence of two parallel second barriers; the normal mass-asymmetric, axial-symmetric barrier and a slightly higher mass-symmetric, axial-asymmetric barrier. Experimental barrier parameters are determined systematically and compared with calculations from various theoretical models. Techniques for expanding fission probability measurements to higher energies are discussed. (author)

  10. Stabilized quasi-Newton optimization of noisy potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, Bastian; Goedecker, Stefan, E-mail: stefan.goedecker@unibas.ch [Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel (Switzerland); Alireza Ghasemi, S. [Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, IR-Zanjan (Iran, Islamic Republic of); Roy, Shantanu [Computational and Systems Biology, Biozentrum, University of Basel, CH-4056 Basel (Switzerland)

    2015-01-21

    Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.

  11. Decreased in vitro fertility in male rats exposed to fluoride-induced oxidative stress damage and mitochondrial transmembrane potential loss

    International Nuclear Information System (INIS)

    Izquierdo-Vega, Jeannett A.; Sanchez-Gutierrez, Manuel; Razo, Luz Maria del

    2008-01-01

    Fluorosis, caused by drinking water contamination with inorganic fluoride, is a public health problem in many areas around the world. The aim of the study was to evaluate the effect of environmentally relevant doses of fluoride on in vitro fertilization (IVF) capacity of spermatozoa, and its relationship to spermatozoa mitochondrial transmembrane potential (ΔΨ m ). Male Wistar rats were administered at 5 mg fluoride/kg body mass/24 h, or deionized water orally for 8 weeks. We evaluated several spermatozoa parameters in treated and untreated rats: i) standard quality analysis, ii) superoxide dismutase (SOD) activity, iii) the generation of superoxide anion (O 2 ·- ), iv) lipid peroxidation concentration, v) ultrastructural analyses of spermatozoa using transmission electron microscopy, vi) ΔΨ m , vii) acrosome reaction, and viii) IVF capability. Spermatozoa from fluoride-treated rats exhibited a significant decrease in SOD activity (∼ 33%), accompanied with a significant increase in the generation of O 2 · (∼ 40%), a significant decrease in ΔΨ m (∼ 33%), and a significant increase in lipid peroxidation concentration (∼ 50%), relative to spermatozoa from the control group. Consistent with this finding, spermatozoa from fluoride-treated rats exhibited altered plasmatic membrane. In addition, the percentage of fluoride-treated spermatozoa capable of undergoing the acrosome reaction was decreased relative to control spermatozoa (34 vs. 55%), while the percentage fluoride-treated spermatozoa capable of oocyte fertilization was also significantly lower than the control group (13 vs. 71%). These observations suggest that subchronic exposure to fluoride causes oxidative stress damage and loss of mitochondrial transmembrane potential, resulting in reduced fertility

  12. Helicity and potential vorticity in the surface boundary layer turbulence

    Science.gov (United States)

    Chkhetiani, Otto; Kurgansky, Michael; Koprov, Boris; Koprov, Victor

    2016-04-01

    An experimental measurement of all three components of the velocity and vorticity vectors, as well as the temperature and its gradient, and potential vorticity, has been developed using four acoustic anemometers. Anemometers were placed at vertices of a tetrahedron, the horizontal base of which was a rectangular triangle with equal legs, and the upper point was exactly above the top of the right angle. The distance from the surface to the tetrahedron its base was 5.5 m, and the lengths of legs and a vertical edge were 5 m. The measurements were carried out of total duration near 100 hours both in stable and unstable stratification conditions (at the Tsimlyansk Scientific Station in a uniform area of virgin steppe 700 x 650 m, August 2012). A covariance-correlation matrix for turbulent variations in all measured values has been calculated. In the daytime horizontal and vertical components of the helicity are of the order of -0.03 and +0.01 m s-2, respectively. The nighttime signs remain unchanged, but the absolute values are several times smaller. It is confirmed also by statistics of a relative helicity. The cospectra and spectral correlation coefficients have been calculated for all helicity components. The time variations in the components of "instantaneous" relative helicity and potential vorticity are considered. Connections of helicity with Monin-Obukhov length and the wind vertical profile structure are discussed. This work was supported by the Russian Science Foundation (Project No 14-27-00134).

  13. Effects of geometric modulation and surface potential heterogeneity on electrokinetic flow and solute transport in a microchannel

    Science.gov (United States)

    Bera, Subrata; Bhattacharyya, S.

    2018-04-01

    A numerical investigation is performed on the electroosmotic flow (EOF) in a surface-modulated microchannel to induce enhanced solute mixing. The channel wall is modulated by placing surface-mounted obstacles of trigonometric shape along which the surface potential is considered to be different from the surface potential of the homogeneous part of the wall. The characteristics of the electrokinetic flow are governed by the Laplace equation for the distribution of external electric potential; the Poisson equation for the distribution of induced electric potential; the Nernst-Planck equations for the distribution of ions; and the Navier-Stokes equations for fluid flow simultaneously. These nonlinear coupled set of governing equations are solved numerically by a control volume method over the staggered system. The influence of the geometric modulation of the surface, surface potential heterogeneity and the bulk ionic concentration on the EOF is analyzed. Vortical flow develops near a surface modulation, and it becomes stronger when the surface potential of the modulated region is in opposite sign to the surface potential of the homogeneous part of the channel walls. Vortical flow also depends on the Debye length when the Debye length is in the order of the channel height. Pressure drop along the channel length is higher for a ribbed wall channel compared to the grooved wall case. The pressure drop decreases with the increase in the amplitude for a grooved channel, but increases for a ribbed channel. The mixing index is quantified through the standard deviation of the solute distribution. Our results show that mixing index is higher for the ribbed channel compared to the grooved channel with heterogeneous surface potential. The increase in potential heterogeneity in the modulated region also increases the mixing index in both grooved and ribbed channels. However, the mixing performance, which is the ratio of the mixing index to pressure drop, reduces with the rise in

  14. An ab initio potential energy surface for the reaction N+ + H2→ NH+ + H

    International Nuclear Information System (INIS)

    Gittins, M.A.; Hirst, D.M.

    1975-01-01

    Preliminary results of ab initio unrestricted Hartree-Fock calculations for the potential energy surface for the reaction N + + H 2 →NH + + H are reported. For the collinear approach of N + to H 2 , the 3 Σ - surface has no activation barrier and has a shallow well (ca.1eV). For perpendicular approach (Csub(2V)symmetry) the 3 B 2 states is of high energy, the 3 A 2 state has a shallow well but as the bond angle increases the 3 B 1 states decreases in energy to become the state of lowest energy. Neither the collinear nor the perpendicular approaches give adiabatic pathways to the deep potential well of 3 B 1 (HNH) + . (auth.)

  15. Investigation of the surface potential of TiO2 (110) by frequency-modulation Kelvin probe force microscopy

    Science.gov (United States)

    Kou, Lili; Li, Yan Jun; Kamijyo, Takeshi; Naitoh, Yoshitaka; Sugawara, Yasuhiro

    2016-12-01

    We investigate the surface potential distribution on a TiO2 (110)-1 × 1 surface by Kelvin probe force microscopy (KPFM) and atom-dependent bias-distance spectroscopic mapping. The experimental results demonstrate that the local contact potential difference increases on twofold-coordinated oxygen sites, and decreases on OH defects and fivefold-coordinated Ti sites. We propose a qualitative model to explain the origin of the surface potential of TiO2 (110). We qualitatively calculate the surface potential induced by chemical potential and permanent surface dipole. The calculated results agree with our experimental ones. Therefore, we suggest that the surface potential of TiO2 (110) is dominated not only by the permanent surface dipole between the tip apex atom and surface, but also by the dipoles induced by the chemical interaction between the tip and sample. The KPFM technique demonstrate the possibility of investigation of the charge transfer phenomenon on TiO2 surface under gas conditions. It is useful for the elucidation of the mechanism of the catalytic reactions.

  16. Global potential energy surface of ground state singlet spin O4

    Science.gov (United States)

    Mankodi, Tapan K.; Bhandarkar, Upendra V.; Puranik, Bhalchandra P.

    2018-02-01

    A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

  17. Layer Dependence and Light Tuning Surface Potential of 2D MoS2 on Various Substrates.

    Science.gov (United States)

    Li, Feng; Qi, Junjie; Xu, Minxuan; Xiao, Jiankun; Xu, Yuliang; Zhang, Xiankun; Liu, Shuo; Zhang, Yue

    2017-04-01

    Here surface potential of chemical vapor deposition (CVD) grown 2D MoS 2 with various layers is reported, and the effect of adherent substrate and light illumination on surface potential of monolayer MoS 2 are investigated. The surface potential of MoS 2 on Si/SiO 2 substrate decreases from 4.93 to 4.84 eV with the increase in the number of layer from 1 to 4 or more. Especially, the surface potentials of monolayer MoS 2 are strongly dependent on its adherent substrate, which are determined to be 4.55, 4.88, 4.93, 5.10, and 5.50 eV on Ag, graphene, Si/SiO 2 , Au, and Pt substrates, respectively. Light irradiation is introduced to tuning the surface potential of monolayer MoS 2 , with the increase in light intensity, the surface potential of MoS 2 on Si/SiO 2 substrate decreases from 4.93 to 4.74 eV, while increases from 5.50 to 5.56 eV on Pt substrate. The I-V curves on vertical of monolayer MoS 2 /Pt heterojunction show the decrease in current with the increase of light intensity, and Schottky barrier height at MoS 2 /Pt junctions increases from 0.302 to 0.342 eV. The changed surface potential can be explained by trapped charges on surface, photoinduced carriers, charge transfer, and local electric field. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.

    Science.gov (United States)

    DeGregorio, Nicole; Iyengar, Srinivasan S

    2018-01-09

    We present two sampling measures to gauge critical regions of potential energy surfaces. These sampling measures employ (a) the instantaneous quantum wavepacket density, an approximation to the (b) potential surface, its (c) gradients, and (d) a Shannon information theory based expression that estimates the local entropy associated with the quantum wavepacket. These four criteria together enable a directed sampling of potential surfaces that appears to correctly describe the local oscillation frequencies, or the local Nyquist frequency, of a potential surface. The sampling functions are then utilized to derive a tessellation scheme that discretizes the multidimensional space to enable efficient sampling of potential surfaces. The sampled potential surface is then combined with four different interpolation procedures, namely, (a) local Hermite curve interpolation, (b) low-pass filtered Lagrange interpolation, (c) the monomial symmetrization approximation (MSA) developed by Bowman and co-workers, and (d) a modified Shepard algorithm. The sampling procedure and the fitting schemes are used to compute (a) potential surfaces in highly anharmonic hydrogen-bonded systems and (b) study hydrogen-transfer reactions in biogenic volatile organic compounds (isoprene) where the transferring hydrogen atom is found to demonstrate critical quantum nuclear effects. In the case of isoprene, the algorithm discussed here is used to derive multidimensional potential surfaces along a hydrogen-transfer reaction path to gauge the effect of quantum-nuclear degrees of freedom on the hydrogen-transfer process. Based on the decreased computational effort, facilitated by the optimal sampling of the potential surfaces through the use of sampling functions discussed here, and the accuracy of the associated potential surfaces, we believe the method will find great utility in the study of quantum nuclear dynamics problems, of which application to hydrogen-transfer reactions and hydrogen

  19. A national retrospective survey of anisakidosis in France (2010-2014: decreasing incidence, female predominance, and emerging allergic potential

    Directory of Open Access Journals (Sweden)

    Yera Hélène

    2018-01-01

    Full Text Available A retrospective survey was carried out over the years 2010–2014 among all Parasitology laboratories of University hospitals in France (ANOFEL network. The objective was to estimate the incidence of anisakidosis in France as new culinary habits such as the consumption of raw fish (sushi or undercooked fish are increasing. A total of 37 cases of anisakidosis were notified by all French laboratories: 7 proven cases with evidence of a worm, 12 possible cases with abdominal pain after consumption of raw fish with detection of anti-Anisakis precipitins, and 18 allergic cases defined as acute manifestations after consumption of fish, associated with specific IgE for Anisakis. The median age of affected individuals was 42 years (11-69 and there was a significant predominance of women (67%. Compared with previous surveys in France, this study indicates a decrease in clinical cases of anisakidosis and illustrates the emerging allergic potential of anisakids.

  20. Change of the work function and potential barrier transparency of W(100) and GaAs(110) single crystals during removing the inherent surface oxide layer

    International Nuclear Information System (INIS)

    Asalkhanov, Yu.I.; Saneev, Eh.L.

    2002-01-01

    Changes of current voltage characteristics of slow monoenergetic electron beam through the surfaces of W(100) and GaAs(100) single crystals have been measured in the process of surface oxide layers elimination. It is shown that work function is decreased and transparency coefficient of surface potential barrier is increased under increasing the temperature of vacuum annealing. Peculiarities of surface potential change under oxide layer elimination in metals and semiconductors are discussed [ru

  1. Potential Energy Surface of NO on Pt(997: Adsorbed States and Surface Diffusion

    Directory of Open Access Journals (Sweden)

    N. Tsukahara

    2012-01-01

    Full Text Available The potential energy surface (PES of NO on Pt(997 has been elucidated: the adsorption states and diffusion processes of NO on Pt(997 at low coverage were investigated by using infrared reflection absorption spectroscopy (IRAS and scanning tunneling microscopy (STM. When NO molecules adsorb on a surface at a low temperature (11 K, each molecule transiently migrates on the surface from the first impact point to a possible adsorption site. We found that there are four stable adsorption sites for NO on Pt(997: a bridge site of the upper step, an fcc- (or hcp- hollow site of the terrace, an on-top site of the terrace, and an fcc-hollow site of the lower step. At higher temperatures above 45 K, NO molecules start to migrate thermally to more stable adsorption sites on a terrace, and they are finally trapped at the bridge sites of the step, which are the most stable among the four sites.

  2. Effect of surface roughness and surface modification of indium tin oxide electrode on its potential response to tryptophan

    International Nuclear Information System (INIS)

    Khan, Md. Zaved Hossain; Nakanishi, Takuya; Kuroiwa, Shigeki; Hoshi, Yoichi; Osaka, Tetsuya

    2011-01-01

    Highlights: → We examine factors affecting potential response of ITO electrode to tryptophan. → Surface roughness of ITO electrode affects the stability of its rest potential. → Surface modification is effective for ITO electrode with a certain roughness. → Optimum values of work function exist for potential response of ITO to tryptophan. - Abstract: The effect of surface modification of indium tin oxide (ITO) electrode on its potential response to tryptophan was investigated for ITO substrates with different surface roughness. It was found that a small difference in surface roughness, between ∼1 and ∼2 nm of R a evaluated by atomic force microscopy, affects the rest potential of ITO electrode in the electrolyte. A slight difference in In:Sn ratio at the near surface of the ITO substrates, measured by angle-resolved X-ray photoelectron spectrometry and Auger electron spectroscopy is remarkable, and considered to relate with surface roughness. Interestingly, successive modification of the ITO surface with aminopropylsilane and disuccinimidyl suberate, of which essentiality to the potential response to indole compounds we previously reported, improved the stability of the rest potential and enabled the electrodes to respond to tryptophan in case of specimens with R a values ranging between ∼2 and ∼3 nm but not for those with R a of ∼1 nm. It was suggested that there are optimum values of effective work function of ITO for specific potential response to tryptophan, which can be obtained by the successive modification of ITO surface.

  3. Nanoscale surface potential imaging of the photocatalytic TiO2 films on aluminum

    DEFF Research Database (Denmark)

    Daviðsdóttir, Svava; Dirscherl, Kai; Canulescu, Stela

    2013-01-01

    in the surface potential of TiO2 coatings upon UV-illumination are closely correlated to the band gap and thickness of the coatings. The inhomogeneity surface potential distribution of a 100 nm TiO2 film indicates a heterogeneous coating. Transition to a homogeneous surface potential distribution was observed...

  4. Integrated rice-duck farming decreases global warming potential and increases net ecosystem economic budget in central China.

    Science.gov (United States)

    Sheng, Feng; Cao, Cou-Gui; Li, Cheng-Fang

    2018-05-31

    Over the past decades, many attempts have been made to assess the effects of integrated rice-duck farming on greenhouse gas emissions, use efficient of energy, soil fertility, and economic significance. However, very few studies have been focused on the effects of the farming on net ecosystem economic budget (NEEB). Here, a 2-year field experiment was conducted to comprehensively investigate the effects of ducks raised in paddy fields on CH 4 and N 2 O emissions, global warming potential (GWP), rice grain yield, and NEEB in central China. The experiment included two treatments: integrated rice-duck farming (RD) and conventional rice farming (R). The introduction of ducks into the paddy fields markedly increased the rice grain yield due to enhanced tiller number and root bleeding rate. RD treatment significantly elevated the N 2 O emissions (p < 0.05) but decreased CH 4 emissions (p < 0.05) during rice growing seasons compared with R treatment. Analysis of GWP based on CH 4 and N 2 O emissions showed that compared with R treatment, RD treatment significantly decreased the GWP by 28.1 and 28.0% and reduced the greenhouse gas intensity by 30.6 and 29.8% in 2009 and 2010, respectively. In addition, RD treatment increased NEEB by 40.8 and 39.7% respectively in 2009 and 2010 relative to R treatment. Taken together, our results suggest that the integrated rice-duck farming system is an effective strategy to optimize the economic and environmental benefits of paddy fields in central China.

  5. Surface processing: existing and potential applications of ultraviolet light.

    Science.gov (United States)

    Manzocco, Lara; Nicoli, Maria Cristina

    2015-01-01

    Solid foods represent optimal matrices for ultraviolet processing with effects well beyond nonthermal surface disinfection. UV radiation favors hormetic response in plant tissues and degradation of toxic compound on the product surface. Photoinduced reactions can also provide unexplored possibilities to steer structure and functionality of food biopolymers. The possibility to extensively exploit this technology will depend on availability of robust information about efficacious processing conditions and adequate strategies to completely and homogeneously process food surface.

  6. Fractal analysis as a potential tool for surface morphology of thin films

    Science.gov (United States)

    Soumya, S.; Swapna, M. S.; Raj, Vimal; Mahadevan Pillai, V. P.; Sankararaman, S.

    2017-12-01

    Fractal geometry developed by Mandelbrot has emerged as a potential tool for analyzing complex systems in the diversified fields of science, social science, and technology. Self-similar objects having the same details in different scales are referred to as fractals and are analyzed using the mathematics of non-Euclidean geometry. The present work is an attempt to correlate fractal dimension for surface characterization by Atomic Force Microscopy (AFM). Taking the AFM images of zinc sulphide (ZnS) thin films prepared by pulsed laser deposition (PLD) technique, under different annealing temperatures, the effect of annealing temperature and surface roughness on fractal dimension is studied. The annealing temperature and surface roughness show a strong correlation with fractal dimension. From the regression equation set, the surface roughness at a given annealing temperature can be calculated from the fractal dimension. The AFM images are processed using Photoshop and fractal dimension is calculated by box-counting method. The fractal dimension decreases from 1.986 to 1.633 while the surface roughness increases from 1.110 to 3.427, for a change of annealing temperature 30 ° C to 600 ° C. The images are also analyzed by power spectrum method to find the fractal dimension. The study reveals that the box-counting method gives better results compared to the power spectrum method.

  7. Chronic zinc exposure decreases the surface expression of NR2A-containing NMDA receptors in cultured hippocampal neurons.

    Directory of Open Access Journals (Sweden)

    Jia Zhu

    Full Text Available Zinc distributes widely in the central nervous system, especially in the hippocampus, amygdala and cortex. The dynamic balance of zinc is critical for neuronal functions. Zinc modulates the activity of N-methyl-D-aspartate receptors (NMDARs through the direct inhibition and various intracellular signaling pathways. Abnormal NMDAR activities have been implicated in the aetiology of many brain diseases. Sustained zinc accumulation in the extracellular fluid is known to link to pathological conditions. However, the mechanism linking this chronic zinc exposure and NMDAR dysfunction is poorly understood.We reported that chronic zinc exposure reduced the numbers of NR1 and NR2A clusters in cultured hippocampal pyramidal neurons. Whole-cell and synaptic NR2A-mediated currents also decreased. By contrast, zinc did not affect NR2B, suggesting that chronic zinc exposure specifically influences NR2A-containg NMDARs. Surface biotinylation indicated that zinc exposure attenuated the membrane expression of NR1 and NR2A, which might arise from to the dissociation of the NR2A-PSD-95-Src complex.Chronic zinc exposure perturbs the interaction of NR2A to PSD-95 and causes the disorder of NMDARs in hippocampal neurons, suggesting a novel action of zinc distinct from its acute effects on NMDAR activity.

  8. NS309 decreases rat detrusor smooth muscle membrane potential and phasic contractions by activating SK3 channels

    Science.gov (United States)

    Parajuli, Shankar P; Hristov, Kiril L; Soder, Rupal P; Kellett, Whitney F; Petkov, Georgi V

    2013-01-01

    Background and Purpose Overactive bladder (OAB) is often associated with abnormally increased detrusor smooth muscle (DSM) contractions. We used NS309, a selective and potent opener of the small or intermediate conductance Ca2+-activated K+ (SK or IK, respectively) channels, to evaluate how SK/IK channel activation modulates DSM function. Experimental Approach We employed single-cell RT-PCR, immunocytochemistry, whole cell patch-clamp in freshly isolated rat DSM cells and isometric tension recordings of isolated DSM strips to explore how the pharmacological activation of SK/IK channels with NS309 modulates DSM function. Key Results We detected SK3 but not SK1, SK2 or IK channels expression at both mRNA and protein levels by RT-PCR and immunocytochemistry in DSM single cells. NS309 (10 μM) significantly increased the whole cell SK currents and hyperpolarized DSM cell resting membrane potential. The NS309 hyperpolarizing effect was blocked by apamin, a selective SK channel inhibitor. NS309 inhibited the spontaneous phasic contraction amplitude, force, frequency, duration and tone of isolated DSM strips in a concentration-dependent manner. The inhibitory effect of NS309 on spontaneous phasic contractions was blocked by apamin but not by TRAM-34, indicating no functional role of the IK channels in rat DSM. NS309 also significantly inhibited the pharmacologically and electrical field stimulation-induced DSM contractions. Conclusions and Implications Our data reveal that SK3 channel is the main SK/IK subtype in rat DSM. Pharmacological activation of SK3 channels with NS309 decreases rat DSM cell excitability and contractility, suggesting that SK3 channels might be potential therapeutic targets to control OAB associated with detrusor overactivity. PMID:23145946

  9. MRP2 mediated drug-drug interaction: indomethacin increases sulfasalazine absorption in the small intestine, potentially decreasing its colonic targeting.

    Science.gov (United States)

    Dahan, Arik; Amidon, Gordon L

    2010-02-15

    We have recently shown that efflux transport, mediated by multidrug resistance-associated protein 2 (MRP2) and breast cancer resistance protein (BCRP), is responsible for sulfasalazine low-permeability in the small intestine, thereby enabling its colonic targeting and therapeutic action. The purpose of the present study was to evaluate the potential pharmacokinetic interaction between indomethacin and sulfasalazine, in the mechanism of efflux transporter competition. The concentration-dependent effects of indomethacin on sulfasalazine intestinal epithelial transport were investigated across Caco-2 cell monolayers, in both apical to basolateral (AP-BL) and BL-AP directions. The interaction was then investigated in the in situ single-pass rat jejunal perfusion model. Sulfasalazine displayed 30-fold higher BL-AP than AP-BL Caco-2 permeability, indicative of net mucosal secretion. Indomethacin significantly increased AP-BL and decreased BL-AP sulfasalazine Caco-2 transport, in a concentration-dependent manner, with IC(50) values of 75 and 196 microM respectively. In the rat model, higher sulfasalazine concentrations resulted in higher intestinal permeability, consistent with saturation of efflux transporter. Without indomethacin, sulfasalazine demonstrated low rat jejunal permeability (vs. metoprolol). Indomethacin significantly increased sulfasalazine P(eff), effectively shifting it from BCS (biopharmaceutics classification system) Class IV to II. In conclusion, the data indicate that concomitant intake of indomethacin and sulfasalazine may lead to increased absorption of sulfasalazine in the small intestine, thereby reducing its colonic concentration and potentially altering its therapeutic effect. Copyright 2009 Elsevier B.V. All rights reserved.

  10. A Markov chain approach to modelling charge exchange processes of an ion beam in monotonically increasing or decreasing potentials

    International Nuclear Information System (INIS)

    Shrier, O; Khachan, J; Bosi, S

    2006-01-01

    A Markov chain method is presented as an alternative approach to Monte Carlo simulations of charge exchange collisions by an energetic hydrogen ion beam with a cold background hydrogen gas. This method was used to determine the average energy of the resulting energetic neutrals along the path of the beam. A comparison with Monte Carlo modelling showed a good agreement but with the advantage that it required much less computing time and produced no numerical noise. In particular, the Markov chain method works well for monotonically increasing or decreasing electrostatic potentials. Finally, a good agreement is obtained with experimental results from Doppler shift spectroscopy on energetic beams from a hollow cathode discharge. In particular, the average energy of ions that undergo charge exchange reaches a plateau that can be well below the full energy that might be expected from the applied voltage bias, depending on the background gas pressure. For example, pressures of ∼20 mTorr limit the ion energy to ∼20% of the applied voltage

  11. Surface grafted polymer brushes: potential applications in dengue biosensors

    Energy Technology Data Exchange (ETDEWEB)

    Baratela, Fernando Jose Costa; Higa, Olga Zazuco, E-mail: ozahiga@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Faria, Henrique Antonio Mendonca de; Queiroz, Alvaro Antonio Alencar de, E-mail: alencar@unifei.edu.br [Universidade Federal de Itajuba (UNIFEI), Itajuba, MG (Brazil). Instituto de Fisica e Quimica

    2013-07-01

    A polymer brush membrane-based ultrasensitive biosensor for dengue diagnosis was constructed using poly(hydroxyethyl methacrylate) (PHEMA) brushes immobilized onto low density polyethylene (LDPE) films. LDPE surface films were initially modified by Ar{sup +} ion irradiation to activate the polymer surface. Subsequently, graft polymerization of 2-hydroxyethyl methacrylate onto the activated LDPE surface was carried out under aqueous conditions to create patterned polymer brushes of PHEMA. The grafted PHEMA brushes were characterized by Fourier transform-infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and contact angle analysis. The SEM observations showed that selective surface activation with Ar+ implantation and graft polymerization on the selectively activated surface had occurred. The PHEMA brushes were electrically characterized in the presence of concentrations of human immunoglobulin (IgG). The proposed amperometric biosensor was successfully used for determination of IgG in physiologic samples with excellent responses. (author)

  12. Surface grafted polymer brushes: potential applications in dengue biosensors

    International Nuclear Information System (INIS)

    Baratela, Fernando Jose Costa; Higa, Olga Zazuco; Faria, Henrique Antonio Mendonca de; Queiroz, Alvaro Antonio Alencar de

    2013-01-01

    A polymer brush membrane-based ultrasensitive biosensor for dengue diagnosis was constructed using poly(hydroxyethyl methacrylate) (PHEMA) brushes immobilized onto low density polyethylene (LDPE) films. LDPE surface films were initially modified by Ar + ion irradiation to activate the polymer surface. Subsequently, graft polymerization of 2-hydroxyethyl methacrylate onto the activated LDPE surface was carried out under aqueous conditions to create patterned polymer brushes of PHEMA. The grafted PHEMA brushes were characterized by Fourier transform-infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and contact angle analysis. The SEM observations showed that selective surface activation with Ar+ implantation and graft polymerization on the selectively activated surface had occurred. The PHEMA brushes were electrically characterized in the presence of concentrations of human immunoglobulin (IgG). The proposed amperometric biosensor was successfully used for determination of IgG in physiologic samples with excellent responses. (author)

  13. Cold atoms near surfaces: designing potentials by sculpturing wires

    International Nuclear Information System (INIS)

    Della Pietra, Leonardo; Aigner, Simon; Hagen, Christoph vom; Lezec, Henri J; Schmiedmayer, Joerg

    2005-01-01

    The magnetic trapping potentials for atoms on atom chips are determined by the current flow pattern in the chip wires. By modifying the wire shape using focused ion beam nano-machining we can design specialized current flow patterns and therefore micro-design the magnetic trapping potentials. We give designs for a barrier, a quantum dot, and a double well or double barrier and show preliminary experiments with ultra cold atoms in these designed potentials

  14. Potential Biosignificant Interest and Surface Activity of Efficient Heterocyclic Derivatives.

    Science.gov (United States)

    El-Sayed, Refat; Althagafi, Ismail

    2016-01-01

    Some functionalized pyridine and fused system derivatives were synthesized using enaminonitrile derivative 5 as a starting material for the reaction, with various reagents under different conditions. Propoxylation of these compounds using different moles of propylene oxide (3, 5 and 7 moles) leads to a novel group of surface active agents. The antimicrobial and surface activities of the synthesized compounds were investigated. Most of the evaluated compounds proved to be active as antibacterial and antifungal agents and showed good surface activity, which makes them suitable for diverse applications such as the manufacturing of emulsifiers, cosmetics, drugs, pesticides, etc. Additionally, biodegradation testing exhibits significant breakdown within six to seven days, and hence, lowers the toxicity to human beings and becomes environmentally friendly.

  15. Nuclear stimulated desorption as a potential tool for surface study

    International Nuclear Information System (INIS)

    Nir, Dror.

    1993-03-01

    The described research work constitutes a base for an experimental method to be implemented in the study of solid surfaces. Nuclear Stimulated Desorption (NSD) is a new mode of experimentation in thin film and surface physics. It Is based on the interplay between nuclear phenomena (reactions and spontaneous decays), and atomic - scale induced effects on surfaces and very thin films. One may distinguish between two generically different relationships between the two. First, the dynamics of the nuclear reaction -primarily the recoil of the nucleus - may effect the position of the atom or molecule containing it. Second, the nuclear reaction (or decay) may serve as an analytical indicator of the whereabouts of the atom, or molecule, in question. In nuclear stimulated desorption, both thee aspects combine in an essential way. Namely, one employs a series of two consecutive decays (normally weak decays or isomeric transition) . The first of these decays causes the nucleus to desorb from a surface onto which it had been placed; the second serves to determine the position of the daughter and thereby the characteristics of the primary desorption . The essential feature in NSD is that it occurs almost exclusively from the outermost surface layer. This is because we choose to work with nuclei whose recoil energy Is of the same order of magnitude of the binding energy of the atom to the surface . Furthermore, the desorption probability and its angular (and temporal) characteristics, depend on the features (topology, morphology) of its immediate neighborhood. This work describes experiments which were designed to give relevant, phenomenological information about the outgoing flux of the radioactive daughters (for specifically chosen nuclear species) , and in particular the magnitude of the flux, its time dependence and its charged state. In addition. the basic phenomena itself is being distinguished from competing processes (thermal desorption, in particular). We will now

  16. Beyond Massive MIMO: The Potential of Positioning With Large Intelligent Surfaces

    Science.gov (United States)

    Hu, Sha; Rusek, Fredrik; Edfors, Ove

    2018-04-01

    We consider the potential for positioning with a system where antenna arrays are deployed as a large intelligent surface (LIS), which is a newly proposed concept beyond massive-MIMO where future man-made structures are electronically active with integrated electronics and wireless communication making the entire environment \\lq\\lq{}intelligent\\rq\\rq{}. In a first step, we derive Fisher-information and Cram\\'{e}r-Rao lower bounds (CRLBs) in closed-form for positioning a terminal located perpendicular to the center of the LIS, whose location we refer to as being on the central perpendicular line (CPL) of the LIS. For a terminal that is not on the CPL, closed-form expressions of the Fisher-information and CRLB seem out of reach, and we alternatively find approximations of them which are shown to be accurate. Under mild conditions, we show that the CRLB for all three Cartesian dimensions ($x$, $y$ and $z$) decreases quadratically in the surface-area of the LIS, except for a terminal exactly on the CPL where the CRLB for the $z$-dimension (distance from the LIS) decreases linearly in the same. In a second step, we analyze the CRLB for positioning when there is an unknown phase $\\varphi$ presented in the analog circuits of the LIS. We then show that the CRLBs are dramatically increased for all three dimensions but decrease in the third-order of the surface-area. Moreover, with an infinitely large LIS the CRLB for the $z$-dimension with an unknown $\\varphi$ is 6 dB higher than the case without phase uncertainty, and the CRLB for estimating $\\varphi$ converges to a constant that is independent of the wavelength $\\lambda$. At last, we extensively discuss the impact of centralized and distributed deployments of LIS, and show that a distributed deployment of LIS can enlarge the coverage for terminal-positioning and improve the overall positioning performance.

  17. Potential-induced structural transitions of DL-homocysteine monolayers on Au(111) electrode surfaces

    International Nuclear Information System (INIS)

    Zhang Jingdong; Demetriou, Anna; Welinder, Anne Christina; Albrecht, Tim; Nichols, Richard J.; Ulstrup, Jens

    2005-01-01

    Monolayers of homocysteine on Au(111)-surfaces have been investigated by voltammetry, in situ scanning tunnelling microscopy (STM) and subtractively normalised interfacial Fourier transform spectroscopy (SNIFTIRS). A pair of sharp voltammetric peaks build up in the potential range 0 to -0.1V (vs. SCE) in phosphate buffer pH 7.7. The peak half-widths are about 25mV at a scan rate of 10mVs -1 . This is much smaller than for a one-electron Faradaic process (90.6mV) under similar conditions. The coverage of homocysteine is 6.1 (+/-0.2)x10 -10 molcm -2 , or 5.9x10 -5 Ccm -2 , from Au-S reductive desorption at -0.8V (SCE) in 0.1M NaOH, while the charge is only about 8x10 -6 Ccm -2 (pH 7.7) for the 0 to -0.1V peak. This suggests a capacitive origin. The peak potential and shape depend on pH. At pH 7.7 both cathodic and anodic peak currents reach a maximum, but drop at both higher and lower pH. The midpoint potential shows biphasic behaviour, decreasing linearly with increasing pH until pH 10.4 towards a constant value at higher pH. The cathodic and anodic peak charges decay at pH both higher and lower than 7.7. The homocysteine monolayer was investigated by in situ STM at different potentials at pH 7.7. The molecules pack into highly ordered domains around the peak potential. High-resolution in situ STM reveals a (√3x5) R30 deg. lattice with three homocysteine molecules in each unit cell. The adlayer changes into disordered structures on either side of the peak potential. This process is reversible. We propose that the voltammetric peaks are capacitive. The ordered domains are formed only around the potential of zero charge (pzc) and dissipate at potentials on either side of the peak, inducing mirror charge flow in the metallic electrode as the charged -COO - and -NH 3 + groups approach the surface. No bands for carboxylate coordinated to the surface were observed in SNIFTIRS implying more subtle orientation changes of the charged groups on transcending the voltammetric

  18. Fasciculation potentials in high-density surface EMG.

    NARCIS (Netherlands)

    Drost, G.; Kleine, B.U.; Stegeman, D.F.; Engelen, B.G.M. van; Zwarts, M.J.

    2007-01-01

    Fasciculation potentials (FPs) are observed in healthy individuals, but also in patients with neurogenic disorders. The exact site of origin and the clinical relevance in distinguishing, for example, amyotrophic lateral sclerosis (ALS) from other neurogenic diseases based on specific characteristics

  19. Effect of potential attraction term on surface tension of ionic liquids

    Science.gov (United States)

    Vaziri, N.; Khordad, R.; Rezaei, G.

    2018-03-01

    In this work, we have studied the effect of attraction term of molecular potential on surface tension of ionic liquids (ILs). For this purpose, we have introduced two different potential models to obtain analytical expressions for the surface tension of ILs. The introduced potential models have different attraction terms. The obtained surface tensions in this work have been compared with other theoretical methods and also experimental data. Using the calculated surface tension, the sound velocity is also estimated. We have studied the structural effects on the surface tensions of imidazolium-based ionic liquids. It is found that the cation alkyl chain length and the anion size play important roles to the surface tension of the selected ionic liquids. The calculated surface tensions show a good harmony with experimental data. It is clear that the attraction term of molecular potential has an important role on surface tension and sound velocity of our system.

  20. [Age-related characteristics of the surface bioelectrical potential of human, canine and rat teeth and features of its distribution over the surface of the crown].

    Science.gov (United States)

    Donskiĭ, G I; Pavliuchenko, O N; Palamarchuk, Iu N; Makarova, N Ia

    1989-01-01

    Using a digital electron voltmeter, bioelectrical potentials (BEPs) of dental crowns have been recorded in 180 patients, 36 dogs, and 93 white non-inbred rats. It has been established that the surface BEP is a marker of dental enamel maturation and does not depend on the species of mammals. On the other hand maturation processes differ in their rate on the cutting edge, equator, and neck: with advancing age algebraic difference between the magnitudes of surface BEPs decreases in humans and increases in dogs and rats.

  1. Potential controls of isoprene in the surface ocean

    Science.gov (United States)

    Hackenberg, S. C.; Andrews, S. J.; Airs, R.; Arnold, S. R.; Bouman, H. A.; Brewin, R. J. W.; Chance, R. J.; Cummings, D.; Dall'Olmo, G.; Lewis, A. C.; Minaeian, J. K.; Reifel, K. M.; Small, A.; Tarran, G. A.; Tilstone, G. H.; Carpenter, L. J.

    2017-04-01

    Isoprene surface ocean concentrations and vertical distribution, atmospheric mixing ratios, and calculated sea-to-air fluxes spanning approximately 125° of latitude (80°N-45°S) over the Arctic and Atlantic Oceans are reported. Oceanic isoprene concentrations were associated with a number of concurrently monitored biological variables including chlorophyll a (Chl a), photoprotective pigments, integrated primary production (intPP), and cyanobacterial cell counts, with higher isoprene concentrations relative to all respective variables found at sea surface temperatures greater than 20°C. The correlation between isoprene and the sum of photoprotective carotenoids, which is reported here for the first time, was the most consistent across all cruises. Parameterizations based on linear regression analyses of these relationships perform well for Arctic and Atlantic data, producing a better fit to observations than an existing Chl a-based parameterization. Global extrapolation of isoprene surface water concentrations using satellite-derived Chl a and intPP reproduced general trends in the in situ data and absolute values within a factor of 2 between 60% and 85%, depending on the data set and algorithm used.

  2. Surface chemistry dependent immunostimulative potential of porous silicon nanoplatforms.

    Science.gov (United States)

    Shahbazi, Mohammad-Ali; Fernández, Tahia D; Mäkilä, Ermei M; Le Guével, Xavier; Mayorga, Cristobalina; Kaasalainen, Martti H; Salonen, Jarno J; Hirvonen, Jouni T; Santos, Hélder A

    2014-11-01

    Nanoparticles (NPs) have been suggested for immunotherapy applications in order to optimize the delivery of immuno-stimulative or -suppressive molecules. However, low attention towards the impact of the NPs' physicochemical properties has presented a major hurdle for developing efficient immunotherapeutic agents. Here, the effects of porous silicon (PSi) NPs with different surface chemistries were evaluated on human monocyte-derived dendritic cells (MDDCs) and lymphocytes in order to highlight the importance of the NPs selection in immuno-stimulative or -suppressive treatment. Although all the PSi NPs showed high biocompatibility, only thermally oxidized PSi (TOPSi) and thermally hydrocarbonized PSi (THCPSi) NPs were able to induce very high rate of immunoactivation by enhancing the expression of surface co-stimulatory markers of the MDDCs (CD80, CD83, CD86, and HLA-DR), inducing T-cell proliferation, and also the secretion of interleukins (IL-1β, IL-4, IL-6, IL-10, IL-12, IFN-γ, and TNF-α). These results indicated a balanced increase in the secretion of Th1, Th2, and Treg cytokines. Moreover, undecylenic acid functionalized THCPSi, as well as poly(methyl vinyl ether-alt-maleic acid) conjugated to (3-aminopropyl)triethoxysilane functionalized thermally carbonized PSi and polyethyleneimine conjugated undecylenic acid functionalized THCPSi NPs showed moderate immunoactivation due to the mild increase in the above-mentioned markers. By contrast, thermally carbonized PSi (TCPSi) and (3-aminopropyl)triethoxysilane functionalized TCPSi NPs did not induce any immunological responses, suggesting that their application could be in the delivery of immunosuppressive molecules. Overall, our findings suggest all the NPs containing more nitrogen or oxygen on the outermost backbone layer have lower immunostimulatory effect than NPs with higher C-H structures on the surface. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. Extension of a He-H2 potential energy surface

    International Nuclear Information System (INIS)

    Raczkowski, A.W.; Lester, W.A. Jr.

    1977-01-01

    The CI surface of Tsapline and Kutzelnigg is extended to smaller H 2 -He separations. Defining R as the H 2 -He distance, r as the H 2 separation, and γ as the angle between them, the ab initio values are fit to a Legendre series in cosγ retaining the first three (even) terms with the coefficients given as analytic functions of R and r to facilitate semiclassical scattering computations. The fit is quantitative for 1.0 approximately r/2+1. (Auth.)

  4. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

    Science.gov (United States)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2008-12-01

    A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

  5. Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

    Science.gov (United States)

    Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

    2018-04-01

    Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

  6. Comparison of specular H-atomic-beam intensity and C+ secondary-ion yield at thermally activated decrease of a carbon layer on a Ni(110) surface

    International Nuclear Information System (INIS)

    Kaarmann, H.; Hoinkes, H.; Wilsch, H.

    1983-01-01

    The thermally activated disappearance of a carbon layer on a Ni(110) surface was investigated by the scattering of atomic hydrogen and by secondary-ion mass spectrometry. Decreasing C coverage at surface temperatures kept constant in each case at values between 650 and 750 K resulted in an exponential decrease of specular H-beam intensity as well as C + secondary-ion yield. This decrease in both cases fits first-order kinetics (presumable diffusion into the bulk) with an identical rate constant as a function of surface temperature and results finally in a preexponential frequency ν = 10/sup() 10plus-or-minus1/ s -1 and an activation energy E/sub A/ = 1.8 +- 0.2 eV

  7. Influence of surface conductivity on the apparent zeta potential of calcite.

    Science.gov (United States)

    Li, Shuai; Leroy, Philippe; Heberling, Frank; Devau, Nicolas; Jougnot, Damien; Chiaberge, Christophe

    2016-04-15

    Zeta potential is a physicochemical parameter of particular importance in describing the surface electrical properties of charged porous media. However, the zeta potential of calcite is still poorly known because of the difficulty to interpret streaming potential experiments. The Helmholtz-Smoluchowski (HS) equation is widely used to estimate the apparent zeta potential from these experiments. However, this equation neglects the influence of surface conductivity on streaming potential. We present streaming potential and electrical conductivity measurements on a calcite powder in contact with an aqueous NaCl electrolyte. Our streaming potential model corrects the apparent zeta potential of calcite by accounting for the influence of surface conductivity and flow regime. We show that the HS equation seriously underestimates the zeta potential of calcite, particularly when the electrolyte is diluted (ionic strength ⩽ 0.01 M) because of calcite surface conductivity. The basic Stern model successfully predicted the corrected zeta potential by assuming that the zeta potential is located at the outer Helmholtz plane, i.e. without considering a stagnant diffuse layer at the calcite-water interface. The surface conductivity of calcite crystals was inferred from electrical conductivity measurements and computed using our basic Stern model. Surface conductivity was also successfully predicted by our surface complexation model. Copyright © 2016 Elsevier Inc. All rights reserved.

  8. Surface self-potential patterns related to transmissive fracture trends during a water injection test

    Science.gov (United States)

    DesRoches, A. J.; Butler, K. E.; MacQuarrie, K. TB

    2018-03-01

    Variations in self-potential (SP) signals were recorded over an electrode array during a constant head injection test in a fractured bedrock aquifer. Water was injected into a 2.2 m interval isolated between two inflatable packers at 44 m depth in a vertical well. Negative SP responses were recorded on surface corresponding to the start of the injection period with strongest magnitudes recorded in electrodes nearest the well. SP response decreased in magnitude at electrodes further from the well. Deflation of the packer system resulted in a strong reversal in the SP signal. Anomalous SP patterns observed at surface at steady state were found to be aligned with dominant fracture strike orientations found within the test interval. Numerical modelling of fluid and current flow within a simplified fracture network showed that azimuthal patterns in SP are mainly controlled by transmissive fracture orientations. The strongest SP gradients occur parallel to hydraulic gradients associated with water flowing out of the transmissive fractures into the tighter matrix and other less permeable cross-cutting fractures. Sensitivity studies indicate that increasing fracture frequency near the well increases the SP magnitude and enhances the SP anomaly parallel to the transmissive set. Decreasing the length of the transmissive fractures leads to more fluid flow into the matrix and into cross-cutting fractures proximal to the well, resulting in a more circular and higher magnitude SP anomaly. Results from the field experiment and modelling provide evidence that surface-based SP monitoring during constant head injection tests has the ability to identify groundwater flow pathways within a fractured bedrock aquifer.

  9. Dynamic potential and surface morphology study of sertraline membrane sensors

    Science.gov (United States)

    Khater, M.M.; Issa, Y.M.; Hassib, H.B.; Mohammed, S.H.

    2014-01-01

    New rapid, sensitive and simple electrometric method was developed to determine sertraline hydrochloride (Ser-Cl) in its pure raw material and pharmaceutical formulations. Membrane sensors based on heteropolyacids as ion associating material were prepared. Silicomolybdic acid (SMA), silicotungstic acid (STA) and phosphomolybdic acid (PMA) were used. The slope and limit of detection are 50.00, 60.00 and 53.24 mV/decade and 2.51, 5.62 and 4.85 μmol L−1 for Ser-ST, Ser-PM and Ser-SM membrane sensors, respectively. Linear range is 0.01–10.00 for the three sensors. These new sensors were used for the potentiometric titration of Ser-Cl using sodium tetraphenylborate as titrant. The surface morphologies of the prepared membranes with and without the modifier (ion-associate) were studied using scanning and atomic force microscopes. PMID:26257944

  10. Electrohydrodynamics of binary electrolytes driven by modulated surface potentials

    DEFF Research Database (Denmark)

    Mortensen, Asger; Olesen, Laurits Højgaard; Belmon, L.

    2005-01-01

    We study the electrohydrodynamics of the Debye screening layer that arises in an aqueous binary solution near a planar insulating wall when applying a spatially modulated ac voltage. Combining this with first order perturbation theory we establish the governing equations for the full nonequilibrium...... problem and obtain analytic solutions in the bulk for the pressure and velocity fields of the electrolyte and for the electric potential. We find good agreement between the numerics of the full problem and the analytics of the linear theory. Our work provides the theoretical foundations of circuit models...

  11. Oxathiiranes 8 On the OCS2 Singlet Potential Energy Surface

    DEFF Research Database (Denmark)

    Carlsen, Lars

    1982-01-01

    The reaction between atomic oxygen and carbon disulfide is predicted to lead to at least two primary products, which are the dithiiranone (1) and the oxathiirane-thione (2) and/or the carbon disulfide S-oxide (4). The possible intramolecular equilibria 1 ⇄ 2, 1 ⇄ 3, 2 ⇄ 4, and 2 ⇄ 5 as well...... as the fragmentations of the possible intermediates 1–5 have been studied theoretically within the semiempirical cndo/B framework as conceivable ground-state reactions. On the basis of mo correlations and potential energy changes along the reaction paths, supplementary with previously reported experimental data...

  12. Potential feedbacks between snow cover, soil moisture and surface energy fluxes in Southern Norway

    Science.gov (United States)

    Brox Nilsen, Irene; Tallaksen, Lena M.; Stordal, Frode

    2017-04-01

    At high latitudes, the snow season has become shorter during the past decades because snowmelt is highly sensitive to a warmer climate. Snowmelt influences the energy balance by changing the albedo and the partitioning between latent and sensible heat fluxes. It further influences the water balance by changing the runoff and soil moisture. In a previous study, we identified southern Norway as a region where significant temperature changes in summer could potentially be explained by land-atmosphere interactions. In this study we hypothesise that changes in snow cover would influence the summer surface fluxes in the succeeding weeks or months. The exceptionally warm summer of 2014 was chosen as a test bed. In Norway, evapotranspiration is not soil moisture limited, but energy limited, under normal conditions. During warm summers, however, such as in 2014, evapotranspiration can be restricted by the available soil moisture. Using the Weather Research and Forecasting (WRF) model we replace the initial ground conditions for 2014 with conditions representative of a snow-poor spring and a snow-rich spring. WRF was coupled to Noah-MP at 3 km horizontal resolution in the inner domain, and the simulations covered mid-May through September 2014. Boundary conditions used to force WRF were taken from the Era-Interim reanalysis. Snow, runoff, soil moisture and soil temperature observational data were provided by the Norwegian Water Resources and Energy Directorate for validation. The validation shows generally good agreement with observations. Preliminary results show that the reduced snowpack, hereafter "sim1" increased the air temperature by up to 5 K and the surface temperature by up to 10 K in areas affected by snow changes. The increased snowpack, hereafter "sim2", decreased the air and surface temperature by the same amount. These are weekly mean values for the first eight simulation weeks from mid May. Because of the higher net energy available ( 100 Wm-2) in sim 1, both

  13. Development of Advanced Surface Enhancement Technology for Decreasing Wear and Corrosion of Equipment Used for Mineral Processing

    Energy Technology Data Exchange (ETDEWEB)

    Daniel Tao; Craig A. Blue

    2004-08-01

    Equipment wear is a major concern in the mineral processing industry, which dramatically increases the maintenance cost and adversely affects plant operation efficiency. In this research, wear problems of mineral processing equipment including screens, sieve bends, heavy media vessel, dewatering centrifuge, etc., were identified. A novel surface treatment technology, high density infrared (HDI) surface coating process was proposed for the surface enhancement of selected mineral processing equipment. Microstructural and mechanical properties of the coated samples were characterized. Laboratory-simulated wear tests were conducted to evaluate the tribological performance of the coated components. Test results indicate that the wear resistance of AISI 4140 and ASTM A36 steels can be increased 3 and 5 folds, respectively by the application of HDI coatings.

  14. Intermolecular potential energy surface and thermophysical properties of ethylene oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2014-10-28

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C2H4O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.

  15. Decreased plasma thiol antioxidant barrier and selenoproteins as potential biomarkers for ongoing methylmercury intoxication and an individual protective capacity.

    Science.gov (United States)

    Usuki, Fusako; Fujimura, Masatake

    2016-04-01

    Manifestation of methylmercury (MeHg) toxicity depends on individual susceptibility to MeHg, as well as MeHg burden level. Therefore, biomarkers that reflect the protective capacity against MeHg are needed. The critical role of oxidative stress in the pathogenesis of MeHg cytotoxicity has been demonstrated. Because MeHg has high affinity for selenohydryl groups, sulfhydryl groups, and selenides, and causes posttranscriptional defects in selenoenzymes, proteins with selenohydryl and sulfhydryl groups should play a critical role in mediating MeHg-induced oxidative stress. Here, plasma oxidative stress markers and selenoproteins were investigated in MeHg-intoxicated rats showing neuropathological changes after 4 weeks of MeHg exposure. The thiol antioxidant barrier (-SHp) level significantly decreased 2 weeks after MeHg exposure, which is an early stage at which no systemic oxidative stress, histopathological changes, or clinical signs were detected. Diacron reactive oxidant metabolite (d-ROM) levels significantly increased 3 weeks after MeHg exposure, indicating the occurrence of systemic oxidative stress. Rats treated with lead acetate or cadmium chloride showed no changes in levels of -SHp and d-ROM. Selenoprotein P1 abundance significantly decreased in MeHg-treated rats, whereas it significantly increased in rats treated with Pb or Cd. Plasma selenium-dependent glutathione peroxidase (GPx3) activity also significantly decreased after MeHg exposure, whereas plasma non-selenoenzyme glutathione reductase activity significantly increased in MeHg-treated rats. The results suggest that decreased capacity of -SHp and selenoproteins (GPx3 and selenoprotein P) can be useful biomarkers of ongoing MeHg cytotoxicity and the individual protective capacity against the MeHg body burden.

  16. 3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry

    Science.gov (United States)

    Kaliakin, Danil S.; Zaari, Ryan R.; Varganov, Sergey A.

    2015-01-01

    Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be…

  17. Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

    National Research Council Canada - National Science Library

    Pai, Sharmila

    1998-01-01

    ... on the potential energy surface were calculated using the 6-31G and 6-311 +Gbasis sets. DFT(B3LYP) geometry optimizations and zero-point corrections for critical points on the potential energy surface were calculated with the 6-31G, 6-311...

  18. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  19. Characterization of electrical conductivity of carbon fiber reinforced plastic using surface potential distribution

    Science.gov (United States)

    Kikunaga, Kazuya; Terasaki, Nao

    2018-04-01

    A new method of evaluating electrical conductivity in a structural material such as carbon fiber reinforced plastic (CFRP) using surface potential is proposed. After the CFRP was charged by corona discharge, the surface potential distribution was measured by scanning a vibrating linear array sensor along the object surface with a high spatial resolution over a short duration. A correlation between the weave pattern of the CFRP and the surface potential distribution was observed. This result indicates that it is possible to evaluate the electrical conductivity of a material comprising conducting and insulating regions.

  20. Downregulation of heat shock protein B8 decreases osteogenic differentiation potential of dental pulp stem cells during in vitro proliferation.

    Science.gov (United States)

    Flanagan, M; Li, C; Dietrich, M A; Richard, M; Yao, S

    2018-04-01

    Tissue-derived stem cells, such as dental pulp stem cells (DPSCs), reduce differentiation capability during in vitro culture. We found that cultured DPSCs reduce expression of heat shock protein B8 (HspB8) and GIPC PDZ domain containing family member 2 (Gipc2). Our objectives were to evaluate the changes in DPSC composition during in vitro proliferation and to determine whether HspB8 and Gipc2 have function in differentiation potential of DPSCs. Different passages of rat DPSCs were evaluated for changes in CD90+ and/or CD271+ stem cells and changes in osteogenic potential. Real-time RT-PCR and immunostaining were conducted to determine expression of HspB8 and Gipc2. Expression of the genes in DPSCs was knocked down by siRNA, followed by osteogenic induction to evaluate the function of the genes. About 90% of cells in the DPSC cultures were CD90+ and/or CD271+ cells without dramatic change during in vitro proliferation. The DPSCs at passages 3 to 5 (P3 to P5) possess strong osteogenic potential, but such potential was greatly reduced at later passages. Expression of HspB8 and Gipc2 was significantly reduced at P11 versus P3. Knock-down of HspB8 expression abolished osteogenic potential of the DPSCs, but knock-down of Gipc2 had no effect. CD90+ and CD271+ cells are the major components of DPSCs in in vitro culture. High-level expression of HspB8 was critical for maintaining differentiation potential of DPSCs. © 2017 John Wiley & Sons Ltd.

  1. Exploiting broad-area surface emitting lasers to manifest the path-length distributions of finite-potential quantum billiards.

    Science.gov (United States)

    Yu, Y T; Tuan, P H; Chang, K C; Hsieh, Y H; Huang, K F; Chen, Y F

    2016-01-11

    Broad-area vertical-cavity surface-emitting lasers (VCSELs) with different cavity sizes are experimentally exploited to manifest the influence of the finite confinement strength on the path-length distribution of quantum billiards. The subthreshold emission spectra of VCSELs are measured to obtain the path-length distributions by using the Fourier transform. It is verified that the number of the resonant peaks in the path-length distribution decreases with decreasing the confinement strength. Theoretical analyses for finite-potential quantum billiards are numerically performed to confirm that the mesoscopic phenomena of quantum billiards with finite confinement strength can be analogously revealed by using broad-area VCSELs.

  2. Do non-gaussian effects decrease tunneling probabilities? Three-loop instanton density for the double-well potential

    International Nuclear Information System (INIS)

    Olejnik, S.

    1989-01-01

    It is shown that the leading and next-to-leading non-gaussian effects have a minor inlfuence on the instanton density for the double-well potential: it is slightly increased, contrary to the claims of other authors. We point out a connection to recent quantitative studies of topological effects in gauge theories. (orig.)

  3. Long-term no-till and stover retention each decrease the global warming potential of irrigated continuous corn

    Science.gov (United States)

    Over the last 50 years, the most increase in cultivated land area globally has been due to a doubling of irrigated land. Long-term agronomic management impacts on soil organic carbon (SOC) stocks, soil greenhouse gas (GHG) emis-sions, and global warming potential (GWP) in irrigated systems, however,...

  4. Potential surfaces in symmetric heavy-ion reactions

    International Nuclear Information System (INIS)

    Royer, G.; Piller, C.; Mignen, J.; Raffray, Y.

    1989-01-01

    The entrance channel in symmetric heavy-ion reactions is studied in the liquid-drop model approach including the nuclear proximity energy and allowing ellipsoidal deformations of the colliding nuclei. In the whole mass range a sudden transition occurs from oblate to prolate shapes when the proximity forces become important. This strongly affects the effective moment of inertia. The ellipsoidal deformations reduce the fusion barrier width for light systems and lower the potential barrier height for medium and heavy nuclei. The results are in agreement with the empirical effective barrier shift determined by Aguiar et al for the 58 Ni + 58 Ni, 74 Ge + 74 Ge and 80 Se + 80 Se systems. The sub-barrier fusion enhancement in heavy-ion reactions might be explained by the slowness of the process. Below the static fusion barrier, the reaction time is long; allowing some adiabaticity and deformations of the colliding ions. Above the barrier, the reaction is more sudden and the deformation degree of freedom is frozen

  5. Characterization of the thrombogenic potential of surface oxides on stainless steel for implant purposes

    International Nuclear Information System (INIS)

    Shih, C.-C.; Shih, C.-M.; Su, Y.-Y.; Chang, M.-S.; Lin, S.-J.

    2003-01-01

    Marketed stents are manufactured from various metals and passivated with different degrees of surface oxidation. The functional surface oxides on the degree of antithrombotic potential were explored through a canine femoral extracorporeal circuit model. Related properties of these oxide films were studied by open-circuit potential, current density detected at open-circuit potential, the electrochemical impedance spectroscopy, transmission electron microscopy, Auger spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and scanning electron microscopy. Experimental evidences showed that blood clot weight after a 30-min follow-up was significantly lower for the stainless steel wire passivated with amorphous oxide (AO) compared to the wire passivated with polycrystalline oxide (PO) or commercial as-received wire coils (AS). Surface characterizations showed that a stable negative current density at open-circuit potential and a significant lower potential were found for the wire surface passivated with AO than for the surface passivated with PO. Time constant of AO is about 25 times larger than that of polycrystalline oxide. Significant difference in oxide grain sizes was found between PO and AO. Surface chemistries revealed by the AES and XPS spectra indicated the presence of a Cr- and oxygen-rich surface oxide for AO, and a Fe-rich and oxygen-lean surface oxide for PO. These remarkable characteristics of AO surface film might have a potential to provide for excellent antithrombotic characteristics for the 316L stainless steel stents

  6. Interatomic potentials from rainbow scattering of keV noble gas atoms under axial surface channeling

    International Nuclear Information System (INIS)

    Schueller, A.; Wethekam, S.; Mertens, A.; Maass, K.; Winter, H.; Gaertner, K.

    2005-01-01

    For grazing scattering of keV Ne and Ar atoms from a Ag(1 1 1) and a Cu(1 1 1) surface under axial surface channeling conditions we observe well defined peaks in the angular distributions for scattered projectiles. These peaks can be attributed to 'rainbow-scattering' and are closely related to the geometry of potential energy surfaces which can be approximated by the superposition of continuum potentials along strings of atoms in the surface plane. The dependence of rainbow angles on the scattering geometry provides stringent tests on the scattering potentials. From classical trajectory calculations based on universal (ZBL), adjusted Moliere (O'Connor and Biersack), and individual interatomic potentials we obtain corresponding rainbow angles for comparison with the experimental data. We find good overall agreement with the experiments for a description of trajectories based on adjusted Moliere and individual potentials, whereas the agreement is poorer for potentials with ZBL screening

  7. Increased Coagulation and Decreased Fibrinolysis as Measured with Overall Hemostatic Potential Are Dependent on BMI and Not Associated with PCOS.

    Science.gov (United States)

    Rakusa, Matej; Jensterle, Mojca; Božič-Mijovski, Mojca; Janez, Andrej

    2017-05-01

    Overall hemostatic potential (OHP) captures all factors that affect coagulation and fibrinolysis cascade. It has not yet been assessed in polycystic ovary syndrome (PCOS). The aim of the study was to identify the relationship of OHP with a syndrome per se and body mass index (BMI). In 90 women with PCOS aged 30.9 ± 8.1 years (50 obese, 13 overweight, and 27 lean) and 21 healthy age-matched controls (11 obese and 10 lean), OHP with overall coagulation potential (OCP) and overall fibrinolytic potential (OFP) was determined spectrophotometrically. OFP was calculated. OHP increased with BMI in PCOS (9.6 ± 2.3 in lean, 12.5 ± 5.1 in overweight, and 15.5 ± 3.8 Abs-sum in obese) and in controls (9.1 ± 1.0 in lean and 17.3 ± 4.6 Abs-sum in obese). There was significant difference between lean and obese PCOS (P PCOS (P PCOS (P PCOS did not differ significantly, while OHP for healthy obese was increased in comparison to overweight and lean PCOS (P PCOS was not associated with increased OHP compared with BMI and age-matched controls. However, increase in OHP was positively associated with BMI in PCOS and healthy women.

  8. Surface effects on mean inner potentials studied using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Pennington, Robert S., E-mail: robert.pennington@uni-ulm.de [Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Boothroyd, Chris B.; Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich (Germany)

    2015-12-15

    Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both “thin-film” and “nanowire” specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. - Highlights: • Density functional theory (DFT) is used to simulate mean inner potentials (MIP). • Applications for MIP electron holography measurements are considered. • MIPs are found to be surface-dependent, for thin-film and nanowire geometries. • The DFT simulation precision is extensively tested for multiple materials. • Surface adsorbates can create a strong positive or negative effect.

  9. Potentially hazardous substances in surface waters. II. Cholinesterase inhibitors in Dutch surface waters

    NARCIS (Netherlands)

    Greve, P.A.; Freudenthal, J.; Wit, S.L.

    1972-01-01

    Several analytical methods were employed to determine the concentrations of cholinesterase inhibitors in several Dutch surface waters. An Auto-Analyzer method was used for screening purposes; thin-layer chromatography and gas-liquid chromatography-mass spectrometry were used for identification and

  10. Brazilian Red Propolis Induces Apoptosis-Like Cell Death and Decreases Migration Potential in Bladder Cancer Cells

    Directory of Open Access Journals (Sweden)

    Karine Rech Begnini

    2014-01-01

    Full Text Available Natural products continue to be an invaluable resource of anticancer drug discovery in recent years. Propolis is known for its biological activities such as antimicrobial and antitumor effects. This study assessed the effects of Brazilian red propolis (BRP on apoptosis and migration potential in human bladder cancer cells. The effect of BRP ethanolic extract (25, 50, and 100 μg/mL on 5637 cells was determined by MTT, LIVE/DEAD, and migration (scratch assay assays. Apoptosis induction was investigated through flow cytometry and gene expression profile was investigated by qRT-PCR. Results showed cytotoxicity on MTT and LIVE/DEAD assays, with IC50 values of 95 μg/mL in 24 h of treatment. Cellular migration of 5637 cells was significantly inhibited through lower doses of BRP ethanolic extract (25 and 50 μg/mL. Flow cytometry analyses showed that BRP induced cytotoxicity through apoptosis-like mechanisms in 5637 cells and qRT-PCR revealed increased levels of Bax/Bcl-2 ratio, p53, AIF, and antioxidant enzymes genes. Data suggest that BRP may be a potential source of drugs to bladder cancer treatment.

  11. Decreased antibiotic susceptibility and enhanced probiotic production potential of goat milk fermented curd in comparison with cow and buffalo milk

    Directory of Open Access Journals (Sweden)

    Jyoti Lakhanpal

    2017-07-01

    Full Text Available The present study was carried out to characterize and compare the production potential and antibiotic susceptibility of probiotics isolated from goat, cow and buffalo milk. The probiotics isolated from milk fermented curd were compared with regard to their number, morphology, gram staining, motility, bile salt tolerance, pH-resistance, catalase activity, oxidase production and antibiotic resistance. We demonstrated that the probiotics isolated from milk fermented curd of all three species were gram positive, motile, catalase negative, and oxidase negative and were able to produce lactic acid. Further, we observed that buffalo milk is more potent in forming curd with the highest count of probiotics per ml (3.53 × 10!5 as compared to cow (5.8 × 10!6 and goat milk (7×10!7; moreover, goat milk bacterial isolates were more tolerant to acidic pH but were less bile-salt tolerant than cow milk. Also, probiotics isolated from goat milk curd were more resistant to antibiotics (resistant to 12 out of 15 screened antibiotics than those from cow and buffalo milk (resistant to 8-9 antibiotics. This report shows that goat milk fermented products possess the highest antibacterial potential and are highly acid-tolerant.

  12. Brazilian red propolis induces apoptosis-like cell death and decreases migration potential in bladder cancer cells.

    Science.gov (United States)

    Begnini, Karine Rech; Moura de Leon, Priscila Marques; Thurow, Helena; Schultze, Eduarda; Campos, Vinicius Farias; Martins Rodrigues, Fernanda; Borsuk, Sibele; Dellagostin, Odir Antônio; Savegnago, Lucielli; Roesch-Ely, Mariana; Moura, Sidnei; Padilha, Francine F; Collares, Tiago; Pêgas Henriques, João Antonio; Seixas, Fabiana Kömmling

    2014-01-01

    Natural products continue to be an invaluable resource of anticancer drug discovery in recent years. Propolis is known for its biological activities such as antimicrobial and antitumor effects. This study assessed the effects of Brazilian red propolis (BRP) on apoptosis and migration potential in human bladder cancer cells. The effect of BRP ethanolic extract (25, 50, and 100 μg/mL) on 5637 cells was determined by MTT, LIVE/DEAD, and migration (scratch assay) assays. Apoptosis induction was investigated through flow cytometry and gene expression profile was investigated by qRT-PCR. Results showed cytotoxicity on MTT and LIVE/DEAD assays, with IC50 values of 95 μg/mL in 24 h of treatment. Cellular migration of 5637 cells was significantly inhibited through lower doses of BRP ethanolic extract (25 and 50 μg/mL). Flow cytometry analyses showed that BRP induced cytotoxicity through apoptosis-like mechanisms in 5637 cells and qRT-PCR revealed increased levels of Bax/Bcl-2 ratio, p53, AIF, and antioxidant enzymes genes. Data suggest that BRP may be a potential source of drugs to bladder cancer treatment.

  13. The potentially neglected culprit of DC surface flashover: electron migration under temperature gradients.

    Science.gov (United States)

    Li, Chuanyang; Hu, Jun; Lin, Chuanjie; He, Jinliang

    2017-06-12

    This report intends to reveal the role of electron migration and its effects in triggering direct current (DC) surface flashover under temperature gradient conditions when using epoxy-based insulating composites. The surface potential and the surface flashover voltage are both measured using insulators that are bridged between two thermo-regulated electrodes. The space charge injection and migration properties under different temperature are detected. The results show that the surface potential rises significantly because of electron migration near the high voltage (HV) electrode under high temperature conditions, thus creating an "analogous ineffective region". The expansion of this "analogous ineffective region" results in most of the voltage drop occurring near the ground electrode, which serves as an important factor triggering positive streamers across the insulation surface. This work is helpful in understanding of DC surface flashover mechanism from a new perspective and also has important significance in design of a suitable DC insulator to avoid surface flashover problem.

  14. Surface potential-governed cellular osteogenic differentiation on ferroelectric polyvinylidene fluoride trifluoroethylene films.

    Science.gov (United States)

    Tang, Bolin; Zhang, Bo; Zhuang, Junjun; Wang, Qi; Dong, Lingqing; Cheng, Kui; Weng, Wenjian

    2018-05-02

    Surface potential of biomaterials can dramatically influence cellular osteogenic differentiation. In this work, a wide range of surface potential on ferroelectric polyvinylidene fluoride trifluoroethylene (P(VDF-TrFE)) films was designed to get insight into the interfacial interaction of cell-charged surface. The P(VDF-TrFE) films poled by contact electric poling at various electric fields obtained well stabilized surface potential, with wide range from -3 to 915 mV. The osteogenic differentiation level of cells cultured on the films was strongly dependent on surface potential and reached the optimum at 391 mV in this system. Binding specificity assay indicated that surface potential could effectively govern the binding state of the adsorbed fibronectin (FN) with integrin. Molecular dynamic (MD) simulation further revealed that surface potential brought a significant difference in the relative distance between RGD and synergy PHSRN sites of adsorbed FN, resulting in a distinct integrin-FN binding state. These results suggest that the full binding of integrin α5β1 with both RGD and PHSRN sites of FN possesses a strong ability to activate osteogenic signaling pathway. This work sheds light on the underlying mechanism of osteogenic differentiation behavior on charged material surfaces, and also provides a guidance for designing a reasonable charged surface to enhance osteogenic differentiation. The ferroelectric P(VDF-TrFE) films with steady and a wide range of surface potential were designed to understand underlying mechanism of cell-charged surface interaction. The results showed that the charged surface well favored upregulation of osteogenic differentiation of MC3T3-E1 cells, and more importantly, a highest level occurred on the film with a moderate surface potential. Experiments and molecular dynamics simulation demonstrated that the surface potential could govern fibronectin conformation and then the integrin-fibronectin binding. We propose that a full binding

  15. Taurine: A Potential Ergogenic Aid for Preventing Muscle Damage and Protein Catabolism and Decreasing Oxidative Stress Produced by Endurance Exercise

    Directory of Open Access Journals (Sweden)

    Flávia G. De Carvalho

    2017-09-01

    Full Text Available The aim of this study was to evaluate the effects of taurine and chocolate milk supplementation on oxidative stress and protein metabolism markers, and aerobic parameters in triathletes.Methods: A double-blind, crossover study was conducted with 10 male triathletes, aged 30.9 ± 1.3 year, height 1.79 ± 0.01 m and body weight 77.45 ± 2.4 kg. Three grams of taurine and 400 ml of chocolate milk (TAUchoc, or a placebo (chocolate milk (CHOC was ingested post exercise for 8 weeks. Oxidative stress marker levels, and 24 h urinary nitrogen, creatinine, and urea excretion were measured before and after 8 weeks of training and supplementation with TAUchoc or CHOC. A maximal incremental running test on a treadmill was performed in order to evaluate aerobic parameters: Vmax, heart rate (HR and rate of perceived exertion (RPE.Results: TAUchoc treatment during the 8 weeks resulted in increased taurine plasma levels (PRE 201.32 ± 29.03 μmol/L and POST 234.36 ± 35.51 μmol/L, p = 0.01, decreased malondialdehyde levels (19.4%, p = 0.03 and urinary nitrogen excretion (−33%, p = 0.03, and promoted positive nitrogen balance (p = 0.01. There were no changes in reduced glutathione (TAUchoc PRE 0.72 ± 0.08 mmol/L and POST 0.83 ± 0.08 mmol/L; CHOC PRE 0.69 ± 0.08 mmol/L and POST 0.81 ± 0.06 mmol/L, vitamin E plasma levels (TAUchoc PRE 33.99 ± 2.52 μmol/L and 35.95 ± 2.80 μmol/L and CHOC PRE 31.48 ± 2.12 μmol/L and POST 33.77 ± 3.64 μmol/L, or aerobic parameters, which were obtained in the last phase of the maximal incremental running test (Vmax TAUchoc PRE 13 ± 1.4 km/h and POST 13.22 ± 1.34 km/h; CHOC PRE 13.11 ± 2.34 km/h and POST 13.11 ± 2.72 km/h, the heart rate values were TAUchoc PRE 181.89 ± 24.18 bpm and POST 168.89 ± 46.56 bpm; CHOC PRE 181.56 ± 2.14 bpm and POST 179.78 ± 3.4 bpm, and the RPE were TAUchoc PRE 8.33 ± 2.4 AU and POST 9.1 ± 2.1 AU; CHOC PRE 8.11 ± 4.94 AU and POST 8.78 ± 2.78 AU.Conclusion: Taurine supplementation

  16. The effect of surface-bulk potential difference on the kinetics of intercalation in core-shell active cathode particles

    Science.gov (United States)

    Kazemiabnavi, Saeed; Malik, Rahul; Orvananos, Bernardo; Abdellahi, Aziz; Ceder, Gerbrand; Thornton, Katsuyo

    2018-04-01

    Surface modification of active cathode particles is commonly observed in battery research as either a surface phase evolving during the cycling process, or intentionally engineered to improve capacity retention, rate capability, and/or thermal stability of the cathode material. Here, a continuum-scale model is developed to simulate the galvanostatic charge/discharge of a cathode particle with core-shell heterostructure. The particle is assumed to be comprised of a core material encapsulated by a thin layer of a second phase that has a different open-circuit voltage. The effect of the potential difference between the surface and bulk phases (Ω) on the kinetics of lithium intercalation and the galvanostatic charge/discharge profiles is studied at different values of Ω, C-rates, and exchange current densities. The difference between the Li chemical potential in the surface and bulk phases of the cathode particle results in a concentration difference between these two phases. This leads to a charge/discharge asymmetry in the galvanostatic voltage profiles, causing a decrease in the accessible capacity of the particle. These effects are more significant at higher magnitudes of surface-bulk potential difference. The proposed model provides detailed insight into the kinetics and voltage behavior of the intercalation/de-intercalation processes in core-shell heterostructure cathode particles.

  17. Simulations show decreasing carbon stocks and potential for carbon emissions in Rocky Mountain forests over the next century.

    Science.gov (United States)

    Boisvenue, Céline; Running, Steven W

    2010-07-01

    Climate change has altered the environment in which forests grow, and climate change models predict more severe alterations to come. Forests have already responded to these changes, and the future temperature and precipitation scenarios are of foremost concern, especially in the mountainous western United States, where forests occur in the dry environments that interface with grasslands. The objective of this study was to understand the trade-offs between temperature and water controls on these forested sites in the context of available climate projections. Three temperature and precipitation scenarios from IPCC AR4 AOGCMs ranging in precipitation levels were input to the process model Biome-BGC for key forested sites in the northern U.S. Rocky Mountains. Despite the omission of natural and human-caused disturbances in our simulations, our results show consequential effects from these conservative future temperature and precipitation scenarios. According to these projections, if future precipitation and temperatures are similar to or drier than the dry scenario depicted here, high-elevation forests on both the drier and wetter sites, which have in the absence of disturbance accumulated carbon, will reduce their carbon accumulation. Under the marginally drier climate projections, most forests became carbon sources by the end of the simulation horizon (2089). Under all three scenarios, growing season lengthened, the number of days with snow on the ground decreased, peak snow occurred earlier, and water stress increased through the projection horizon (1950-2089) for all sites, which represent the temperature and precipitation spectrum of forests in this region. The quantity, form, and timing of precipitation ultimately drive the carbon accumulation trajectory of forests in this region.

  18. Pharmacological stimuli decreasing nucleus accumbens dopamine can act as positive reinforcers but have a low addictive potential.

    Science.gov (United States)

    Marinelli, M; Barrot, M; Simon, H; Oberlander, C; Dekeyne, A; Le Moal, M; Piazza, P V

    1998-10-01

    Opioid peptides, through mu and delta receptors, play an important part in reward. In contrast, the role of kappa receptors is more controversial. We examined the possible positive reinforcing effects of a selective kappa agonist, RU 51599, by studying intravenous self-administration in the rat. The effect of RU 51599 on dopamine release in the nucleus accumbens was also studied, as opioids and dopamine seem to interact in the mediation of reward. The behavioural and dopaminergic effects of RU 51599 were compared with those of the mu agonist heroin. Rats self-administered both RU 51599 (6.5, 20 and 60 microg/inj) and heroin (30 microg/inj) at low ratio requirement. When the ratio requirement, i.e. the number of responses necessary to receive one drug infusion, was increased, self-administration of RU 51599 rapidly extinguished, whereas self-administration of heroin was maintained. Intravenous infusion of RU 51599 (100, 200 and 400 microg) dose-dependently decreased (25, 30 and 40%, respectively) extracellular concentrations of dopamine, as measured by means of microdialysis in freely moving rats. In contrast, heroin increased accumbens dopamine (130% over baseline). These results indicate that kappa receptors, similarly to mu ones, can mediate positive reinforcing effects of opioid peptides. However, the strength of the reinforcement is very low for kappa receptors. This suggests that changes in accumbens dopamine do not correlate with the capacity of a stimulus to induce reward or aversion. In contrast, a parallel seems to exist between an increase in accumbens dopamine and the drive to reach or obtain a positive reinforcer.

  19. Surface potentials of (111), (110) and (100) oriented CeO{sub 2−x} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Wardenga, Hans F.; Klein, Andreas, E-mail: aklein@surface.tu-darmstadt.de

    2016-07-30

    Highlights: • Fermi level, work function and ionization potential of CeO{sub 2} thin films determined. • The state of the surface is varied by different deposition conditions and post-deposition treatments. • The ionization potential varies more than 2 eV. This is much higher than for other oxide surfaces. • The Fermi level position varies only slightly upon surface oxidation and reduction. • A Ce{sup 3+} concentration of >10% remains on the most strongly oxidized surfaces. - Abstract: Differently oriented CeO{sub 2} thin films were prepared by radio frequency magnetron sputter deposition from a nominally undoped CeO{sub 2} target. (111), (110) and (100) oriented films were achieved by deposition onto Al{sub 2}O{sub 3}(0001)/Pt(111), MgO(110)/Pt(110) and SrTiO{sub 3}:Nb(100) substrates, respectively. Epitaxial growth is verified using X-ray diffraction analysis. The films were analyzed by in situ photoelectron spectroscopy to determine the ionization potential, work function, Fermi level position and Ce{sup 3+} concentration at the surface in dependence of crystal orientation, deposition conditions and post-deposition treatment in reducing and oxidizing atmosphere. We observed a very high variation of the work function and ionization potential of more than 2 eV for all surface orientations, while the Fermi level varies by only 0.3 eV within the energy gap. The work function generally decreases with increasing Ce{sup 3+} surface concentration but comparatively high Ce{sup 3+} concentrations remain even after strongly oxidizing treatments. This is related to the presence of subsurface oxygen vacancies.

  20. Rating of roofs’ surfaces regarding their solar potential and suitability for PV systems, based on LiDAR data

    International Nuclear Information System (INIS)

    Lukač, Niko; Žlaus, Danijel; Seme, Sebastijan; Žalik, Borut; Štumberger, Gorazd

    2013-01-01

    Highlights: ► A new method for estimating and rating buildings roofs’ solar potential is presented. ► Considering LiDAR geospatial data together with pyranometer measurements. ► Use of multi-resolution shadowing model with new heuristic vegetation shadowing. ► High correlation between estimated solar potential and onsite measurements. -- Abstract: The roof surfaces within urban areas are constantly attracting interest regarding the installation of photovoltaic systems. These systems can improve self-sufficiency of electricity supply, and can help to decrease the emissions of greenhouse gases throughout urban areas. Unfortunately, some roof surfaces are unsuitable for installing photovoltaic systems. This presented work deals with the rating of roof surfaces within urban areas regarding their solar potential and suitability for the installation of photovoltaic systems. The solar potential of a roof’s surface is determined by a new method that combines extracted urban topography from LiDAR data with the pyranometer measurements of global and diffuse solar irradiances. Heuristic annual vegetation shadowing and a multi-resolution shadowing model, complete the proposed method. The significance of different influential factors (e.g. shadowing) was analysed extensively. A comparison between the results obtained by the proposed method and measurements performed on an actual PV power plant showed a correlation agreement of 97.4%.

  1. More homogeneous wind conditions under strong climate change decrease the potential for inter-state balancing of electricity in Europe

    Science.gov (United States)

    Wohland, Jan; Reyers, Mark; Weber, Juliane; Witthaut, Dirk

    2017-11-01

    Limiting anthropogenic climate change requires the fast decarbonization of the electricity system. Renewable electricity generation is determined by the weather and is hence subject to climate change. We simulate the operation of a coarse-scale fully renewable European electricity system based on downscaled high-resolution climate data from EURO-CORDEX. Following a high-emission pathway (RCP8.5), we find a robust but modest increase (up to 7 %) of backup energy in Europe through the end of the 21st century. The absolute increase in the backup energy is almost independent of potential grid expansion, leading to the paradoxical effect that relative impacts of climate change increase in a highly interconnected European system. The increase is rooted in more homogeneous wind conditions over Europe resulting in intensified simultaneous generation shortfalls. Individual country contributions to European generation shortfall increase by up to 9 TWh yr-1, reflecting an increase of up to 4 %. Our results are strengthened by comparison with a large CMIP5 ensemble using an approach based on circulation weather types.

  2. Decreased Numbers of CD57+CD3- Cells Identify Potential Innate Immune Differences in Patients with Autism Spectrum Disorder.

    Science.gov (United States)

    Siniscalco, Dario; Mijatovic, Tatjana; Bosmans, Eugene; Cirillo, Alessandra; Kruzliak, Peter; Lombardi, Vincent C; De Meirleir, Kenny; Antonucci, Nicola

    2016-01-01

    Autism spectrum disorders (ASD) are complex, and severe heterogeneous neurodevelopmental pathologies with accepted but complex immune system abnormalities. Additional knowledge regarding potential immune dysfunctions may provide a greater understanding of this malady. The aim of this study was to evaluate the CD57(+)CD3(-) mature lymphocyte subpopulation of natural killer cells as a marker of immune dysfunction in ASD. Three-color flow cytometry-based analysis of fresh peripheral blood samples from children with autism was utilized to measure CD57(+)CD3(-) lymphocytes. A reduction of CD57(+)CD3(-) lymphocyte count was recorded in a significant number of patients with autism. We demonstrated that the number of peripheral CD57(+)CD3(-) cells in children with autism often falls below the clinically accepted normal range. This implies that a defect in the counter-regulatory functions necessary for balancing pro-inflammatory cytokines exists, thus opening the way to chronic inflammatory conditions associated with ASD. Copyright © 2016 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

  3. 2D Analytical Modeling of Magnetic Vector Potential in Surface Mounted and Surface Inset Permanent Magnet Machines

    Directory of Open Access Journals (Sweden)

    A. Jabbari

    2017-12-01

    Full Text Available A 2D analytical method for magnetic vector potential calculation in inner rotor surface mounted and surface inset permanent magnet machines considering slotting effects, magnetization orientation and winding layout has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in quasi- Cartesian coordinate by using sub-domain method and hyperbolic functions. The developed method is applied on the performance computation of two prototypes surface mounted permanent magnet motors and two prototypes surface inset permanent magnet motors. A radial and a parallel magnetization orientation is considered for each type of motor. The results of these models are validated through FEM method.

  4. Quantum Nuclear Extension of Electron Nuclear Dynamics on Folded Effective-Potential Surfaces

    DEFF Research Database (Denmark)

    Hall, B.; Deumens, E.; Ohrn, Y.

    2014-01-01

    A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, effective potential energy surface from electron nuclear dynamics (END) trajectories; we then perform nuclear wave packet...

  5. On quantum motion of particle in linear potential bounded by perfectly reflecting plane and parabolic surfaces

    International Nuclear Information System (INIS)

    Pokotilovskij, Yu.N.

    1999-01-01

    The motion of a particle in the linear potential bounded by an inclined plane or parabolic surfaces is considered. The quantization of energy and wave functions is obtained numerically by the separation of the variables method

  6. Characterizing the surface charge of synthetic nanomembranes by the streaming potential method

    OpenAIRE

    Datta, Subhra; Conlisk, A. T.; Kanani, Dharmesh M.; Zydney, Andrew L.; Fissell, William H.; Roy, Shuvo

    2010-01-01

    The inference of the surface charge of polyethylene glycol (PEG)-coated and uncoated silicon membranes with nanoscale pore sizes from streaming potential measurements in the presence of finite electric double layer (EDL) effects is studied theoretically and experimentally. The developed theoretical model for inferring the pore wall surface charge density from streaming potential measurements is applicable to arbitrary pore cross-sectional shapes and accounts for the effect of finite salt conc...

  7. Decreased surface expression of the δ subunit of the GABAA receptor contributes to reduced tonic inhibition in dentate granule cells in a mouse model of fragile X syndrome.

    Science.gov (United States)

    Zhang, Nianhui; Peng, Zechun; Tong, Xiaoping; Lindemeyer, A Kerstin; Cetina, Yliana; Huang, Christine S; Olsen, Richard W; Otis, Thomas S; Houser, Carolyn R

    2017-11-01

    While numerous changes in the GABA system have been identified in models of Fragile X Syndrome (FXS), alterations in subunits of the GABA A receptors (GABA A Rs) that mediate tonic inhibition are particularly intriguing. Considering the key role of tonic inhibition in controlling neuronal excitability, reduced tonic inhibition could contribute to FXS-associated disorders such as hyperactivity, hypersensitivity, and increased seizure susceptibility. The current study has focused on the expression and function of the δ subunit of the GABA A R, a major subunit involved in tonic inhibition, in granule cells of the dentate gyrus in the Fmr1 knockout (KO) mouse model of FXS. Electrophysiological studies of dentate granule cells revealed a marked, nearly four-fold, decrease in tonic inhibition in the Fmr1 KO mice, as well as reduced effects of two δ subunit-preferring pharmacological agents, THIP and DS2, supporting the suggestion that δ subunit-containing GABA A Rs are compromised in the Fmr1 KO mice. Immunohistochemistry demonstrated a small but statistically significant decrease in δ subunit labeling in the molecular layer of the dentate gyrus in Fmr1 KO mice compared to wildtype (WT) littermates. The discrepancy between the large deficits in GABA-mediated tonic inhibition in granule cells in the Fmr1 KO mice and only modest reductions in immunolabeling of the δ subunit led to studies of surface expression of the δ subunit. Cross-linking experiments followed by Western blot analysis demonstrated a small, non-significant decrease in total δ subunit protein in the hippocampus of Fmr1 KO mice, but a four-fold decrease in surface expression of the δ subunit in these mice. No significant changes were observed in total or surface expression of the α4 subunit protein, a major partner of the δ subunit in the forebrain. Postembedding immunogold labeling for the δ subunit demonstrated a large, three-fold, decrease in the number of symmetric synapses with

  8. Ion-step method for surface potential sensing of silicon nanowires

    NARCIS (Netherlands)

    Chen, S.; van Nieuwkasteele, Jan William; van den Berg, Albert; Eijkel, Jan C.T.

    2016-01-01

    This paper presents a novel stimulus-response method for surface potential sensing of silicon nanowire (Si NW) field-effect transistors. When an "ion-step" from low to high ionic strength is given as a stimulus to the gate oxide surface, an increase of double layer capacitance is therefore expected.

  9. UV laser-ablated surface textures as potential regulator of cellular response.

    Science.gov (United States)

    Chandra, Prafulla; Lai, Karen; Sung, Hak-Joon; Murthy, N Sanjeeva; Kohn, Joachim

    2010-06-01

    Textured surfaces obtained by UV laser ablation of poly(ethylene terephthalate) films were used to study the effect of shape and spacing of surface features on cellular response. Two distinct patterns, cones and ripples with spacing from 2 to 25 μm, were produced. Surface features with different shapes and spacings were produced by varying pulse repetition rate, laser fluence, and exposure time. The effects of the surface texture parameters, i.e., shape and spacing, on cell attachment, proliferation, and morphology of neonatal human dermal fibroblasts and mouse fibroblasts were studied. Cell attachment was the highest in the regions with cones at ∼4 μm spacing. As feature spacing increased, cell spreading decreased, and the fibroblasts became more circular, indicating a stress-mediated cell shrinkage. This study shows that UV laser ablation is a useful alternative to lithographic techniques to produce surface patterns for controlling cell attachment and growth on biomaterial surfaces.

  10. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...

  11. Exploring Reaction Mechanism on Generalized Force Modified Potential Energy Surfaces (G-FMPES) for Diels-Alder Reaction

    Science.gov (United States)

    Jha, Sanjiv; Brown, Katie; Subramanian, Gopinath

    We apply a recent formulation for searching minimum energy reaction path (MERP) and saddle point to atomic systems subjected to an external force. We demonstrate the effect of a loading modality resembling hydrostatic pressure on the trans to cis conformational change of 1,3-butadiene, and the simplest Diels-Alder reaction between ethylene and 1,3-butadiene. The calculated MERP and saddle points on the generalized force modified potential energy surface (G-FMPES) are compared with the corresponding quantities on an unmodified potential energy surface. Our study is performed using electronic structure calculations at the HF/6-31G** level as implemented in the AIMS-MOLPRO code. Our calculations suggest that the added compressive pressure lowers the energy of cis butadiene. The activation energy barrier for the concerted Diels-Alder reaction is found to decrease progressively with increasing compressive pressure.

  12. Streaming potential revisited: the influence of convection on the surface conductivity.

    Science.gov (United States)

    Saini, Rakesh; Garg, Abhinandan; Barz, Dominik P J

    2014-09-16

    Electrokinetic phenomena play an important role in the electrical characterization of surfaces. In terms of planar or porous substrates, streaming potential and/or streaming current measurements can be used to determine the zeta potential of the substrates in contact with aqueous electrolytes. In this work, we perform electrical impedance spectroscopy measurements to infer the electrical resistance in a microchannel with the same conditions as for a streaming potential experiment. Novel correlations are derived to relate the streaming current and streaming potential to the Reynolds number of the channel flow. Our results not only quantify the influence of surface conductivity, and here especially the contribution of the stagnant layer, but also reveal that channel resistance and therefore zeta potential are influenced by the flow in the case of low ionic strengths. We conclude that convection can have a significant impact on the electrical double layer configuration which is reflected by changes in the surfaces conductivity.

  13. Surface Complexation Modeling of Calcite Zeta Potential Measurement in Mixed Brines for Carbonate Wettability Characterization

    Science.gov (United States)

    Song, J.; Zeng, Y.; Biswal, S. L.; Hirasaki, G. J.

    2017-12-01

    We presents zeta potential measurements and surface complexation modeling (SCM) of synthetic calcite in various conditions. The systematic zeta potential measurement and the proposed SCM provide insight into the role of four potential determining cations (Mg2+, SO42- , Ca2+ and CO32-) and CO2 partial pressure in calcite surface charge formation and facilitate the revealing of calcite wettability alteration induced by brines with designed ionic composition ("smart water"). Brines with varying potential determining ions (PDI) concentration in two different CO2 partial pressure (PCO2) are investigated in experiments. Then, a double layer SCM is developed to model the zeta potential measurements. Moreover, we propose a definition for contribution of charged surface species and quantitatively analyze the variation of charged species contribution when changing brine composition. After showing our model can accurately predict calcite zeta potential in brines containing mixed PDIs, we apply it to predict zeta potential in ultra-low and pressurized CO2 environments for potential applications in carbonate enhanced oil recovery including miscible CO2 flooding and CO2 sequestration in carbonate reservoirs. Model prediction reveals that pure calcite surface will be positively charged in all investigated brines in pressurized CO2 environment (>1atm). Moreover, the sensitivity of calcite zeta potential to CO2 partial pressure in the various brine is found to be in the sequence of Na2CO3 > Na2SO4 > NaCl > MgCl2 > CaCl2 (Ionic strength=0.1M).

  14. Skin denervation does not alter cortical potentials to surface concentric electrode stimulation: A comparison with laser evoked potentials and contact heat evoked potentials.

    Science.gov (United States)

    La Cesa, S; Di Stefano, G; Leone, C; Pepe, A; Galosi, E; Alu, F; Fasolino, A; Cruccu, G; Valeriani, M; Truini, A

    2018-01-01

    In the neurophysiological assessment of patients with neuropathic pain, laser evoked potentials (LEPs), contact heat evoked potentials (CHEPs) and the evoked potentials by the intraepidermal electrical stimulation via concentric needle electrode are widely agreed as nociceptive specific responses; conversely, the nociceptive specificity of evoked potentials by surface concentric electrode (SE-PREPs) is still debated. In this neurophysiological study we aimed at verifying the nociceptive specificity of SE-PREPs. We recorded LEPs, CHEPs and SE-PREPs in eleven healthy participants, before and after epidermal denervation produced by prolonged capsaicin application. We also used skin biopsy to verify the capsaicin-induced nociceptive nerve fibre loss in the epidermis. We found that whereas LEPs and CHEPs were suppressed after capsaicin-induced epidermal denervation, the surface concentric electrode stimulation of the same denervated skin area yielded unchanged SE-PREPs. The suppression of LEPs and CHEPs after nociceptive nerve fibre loss in the epidermis indicates that these techniques are selectively mediated by nociceptive system. Conversely, the lack of SE-PREP changes suggests that SE-PREPs do not provide selective information on nociceptive system function. Capsaicin-induced epidermal denervation abolishes laser evoked potentials (LEPs) and contact heat evoked potentials (CHEPs), but leaves unaffected pain-related evoked potentials by surface concentric electrode (SE-PREPs). These findings suggest that unlike LEPs and CHEPs, SE-PREPs are not selectively mediated by nociceptive system. © 2017 European Pain Federation - EFIC®.

  15. Electrostatic potential of mean force between two curved surfaces in the presence of counterion connectivity

    Science.gov (United States)

    Zhou, Shiqi

    2015-11-01

    In this paper, we investigate effects of counterion connectivity (i.e., association of the counterions into a chain molecule) on the electrostatic potential of mean force (EPMF) between two similarly charged cylinder rods in a primitive model electrolyte solution by solving a classical density functional theory. The main findings include the following: (i) The counterion connectivity helps in inducing a like-charge-attractionlike (LCA-like) phenomenology even in a monovalent counterion solution wherein the LCA-like observation generally does not occur without the counterion connectivity. (ii) For divalent counterion solutions, the counterion connectivity can reinforce or weaken the LCA-like observation depending on the chain length N , and simply increases the equilibrium nearest surface separation of the rods corresponding to the minimum EPMF to nearly three times the counterion site diameter, whether N is large or small. (iii) If N is large enough, the LCA-like strength tends to be negatively correlated with the electrolyte concentration c over the entire range of the rod surface charge magnitude | σ*| considered; whereas if N drops, the correlation tends to become positive with decrease of the | σ*| value, and particularly for modest | σ*| values, the correlation relationship exhibits an extreme value phenomenon. (iv) In the case of a 1:1 electrolyte, the EPMF effects of the diameters of counterion and coion sites are similar in both situations with and without the counterion connectivity. All of these findings can be explained self-consistently by a recently proposed hydrogen-bonding style mechanism reinforced by one additional concept: flexibility of the counterion chain and the factors affecting it, like N and counterion site valence.

  16. A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces.

    Science.gov (United States)

    Schneider, Julian; Ciacchi, Lucio Colombi

    2011-02-08

    The behavior of titanium implants in physiological environments is governed by the thin oxide layer that forms spontaneously on the metal surface and mediates the interactions with adsorbate molecules. In order to study the adsorption of biomolecules on titanium in a realistic fashion, we first build up a model of an oxidized Ti surface in contact with liquid water by means of extensive first-principles molecular dynamics simulations. Taking the obtained structure as reference, we then develop a classical potential to model the Ti/TiOx/water interface. This is based on the mapping with Coulomb and Lennard-Jones potentials of the adsorption energy landscape of single water and ammonia molecules on the rutile TiO2(110) surface. The interactions with arbitrary organic molecules are obtained via standard combination rules to established biomolecular force fields. The transferability of our potential to the case of organic molecules adsorbing on the oxidized Ti surface is checked by comparing the classical potential energy surfaces of representative systems to quantum mechanical results at the level of density functional theory. Moreover, we calculate the heat of immersion of the TiO2 rutile surface and the detachment force of a single tyrosine residue from steered molecular dynamics simulations, finding good agreement with experimental reference data in both cases. As a first application, we study the adsorption behavior of the Arg-Gly-Asp (RGD) peptide on the oxidized titanium surface, focusing particularly on the calculation of the free energy of desorption.

  17. Electronic tunneling through a potential barrier on the surface of a topological insulator

    Science.gov (United States)

    Zhou, Benliang; Zhou, Benhu; Zhou, Guanghui

    2016-12-01

    We investigate the tunneling transport for electrons on the surface of a topological insulator (TI) through an electrostatic potential barrier. By using the Dirac equation with the continuity conditions for all segments of wave functions at the interfaces between regions inside and outside the barrier, we calculate analytically the transmission probability and conductance for the system. It is demonstrated that, the Klein paradox can also been observed in the system same as in graphene system. Interestingly, the conductance reaches the minimum value when the incident electron energy is equal to the barrier strength. Moreover, with increasing barrier width, the conductance turns up some tunneling oscillation peaks, and larger barrier strength can cause lower conductance, shorter period but larger oscillation amplitude. The oscillation amplitude decreases as the barrier width increases, which is similar as that of the system consisting of the compressive uniaxial strain applied on a TI, but somewhat different from that of graphene system where the oscillation amplitude is a constant. The findings here imply that an electrostatic barrier can greatly influence the electron tunneling transport of the system, and may provide a new way to realize directional filtering of electrons.

  18. Potential of non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy

    Science.gov (United States)

    Huang, Shaohua; Wang, Lan; Chen, Weisheng; Feng, Shangyuan; Lin, Juqiang; Huang, Zufang; Chen, Guannan; Li, Buhong; Chen, Rong

    2014-11-01

    Non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy (SERS) analysis was presented. Urine SERS spectra were measured on esophagus cancer patients (n = 56) and healthy volunteers (n = 36) for control analysis. Tentative assignments of the urine SERS spectra indicated some interesting esophagus cancer-specific biomolecular changes, including a decrease in the relative content of urea and an increase in the percentage of uric acid in the urine of esophagus cancer patients compared to that of healthy subjects. Principal component analysis (PCA) combined with linear discriminant analysis (LDA) was employed to analyze and differentiate the SERS spectra between normal and esophagus cancer urine. The diagnostic algorithms utilizing a multivariate analysis method achieved a diagnostic sensitivity of 89.3% and specificity of 83.3% for separating esophagus cancer samples from normal urine samples. These results from the explorative work suggested that silver nano particle-based urine SERS analysis coupled with PCA-LDA multivariate analysis has potential for non-invasive detection of esophagus cancer.

  19. Potential of non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy

    International Nuclear Information System (INIS)

    Huang, Shaohua; Wang, Lan; Feng, Shangyuan; Lin, Juqiang; Huang, Zufang; Chen, Guannan; Li, Buhong; Chen, Rong; Chen, Weisheng

    2014-01-01

    Non-invasive esophagus cancer detection based on urine surface-enhanced Raman spectroscopy (SERS) analysis was presented. Urine SERS spectra were measured on esophagus cancer patients (n = 56) and healthy volunteers (n = 36) for control analysis. Tentative assignments of the urine SERS spectra indicated some interesting esophagus cancer-specific biomolecular changes, including a decrease in the relative content of urea and an increase in the percentage of uric acid in the urine of esophagus cancer patients compared to that of healthy subjects. Principal component analysis (PCA) combined with linear discriminant analysis (LDA) was employed to analyze and differentiate the SERS spectra between normal and esophagus cancer urine. The diagnostic algorithms utilizing a multivariate analysis method achieved a diagnostic sensitivity of 89.3% and specificity of 83.3% for separating esophagus cancer samples from normal urine samples. These results from the explorative work suggested that silver nano particle-based urine SERS analysis coupled with PCA–LDA multivariate analysis has potential for non-invasive detection of esophagus cancer. (letter)

  20. Potential energy surfaces of adsorbates on periodic substrates: Application of the Morse theory

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2009-01-01

    Roč. 79, č. 4 (2009), 045403-1-5 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z40400503 Keywords : adsorbed layers * Morse potential * potential energy surfaces * substrates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.475, year: 2009

  1. Surface potential measurement of negative-ion-implanted insulators by analysing secondary electron energy distribution

    International Nuclear Information System (INIS)

    Toyota, Yoshitaka; Tsuji, Hiroshi; Nagumo, Syoji; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki.

    1994-01-01

    The negative ion implantation method we have proposed is a noble technique which can reduce surface charging of isolated electrodes by a large margin. In this paper, the way to specify the surface potential of negative-ion-implanted insulators by the secondary electron energy analysis is described. The secondary electron energy distribution is obtained by a retarding field type energy analyzer. The result shows that the surface potential of fused quartz by negative-ion implantation (C - with the energy of 10 keV to 40 keV) is negatively charged by only several volts. This surface potential is extremely low compared with that by positive-ion implantation. Therefore, the negative-ion implantation is a very effective method for charge-up free implantation without charge compensation. (author)

  2. Potential energy surface from spectroscopic data in the photodissociation of polyatomic molecules

    International Nuclear Information System (INIS)

    Kim, Hwa Joong; Kim, Young Sik

    2001-01-01

    The time-dependent tracking inversion method is studied to extract the potential energy surface of the electronic excited state in the photodissociation of triatomic molecules. Based on the relay of the regularized inversion procedure and time-dependent wave packet propagation, the algorithm extracts the underlying potential energy surface piece by tracking the time-dependent data, which can be synthesized from Raman excitation profiles. We have demonstrated the algorithm to extract the potential energy surface of electronic excited state for NO 2 molecule where the wave packet split on a saddle-shaped surface. Finally, we describe the merits of the time-dependent tracking inversion method compared with the time-dependent inversion method and discussed several extensions of the algorithm

  3. Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential

    Directory of Open Access Journals (Sweden)

    Maíra Maciel Mattos de Oliveira

    2010-03-01

    Full Text Available An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4 stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 ºC and stirring of 50 rpm. The number of adhered cells was determined after 3, 48, 96, 144, 192 and 240 hours of biofilm formation and biotransfer potential from 96 hours. Stainless steel coupons were submitted to Scanning Electron Microscopy (SEM after 3, 144 and 240 hours. Based on the number of adhered cells and SEM, it was observed that L. monocytogenes adhered rapidly to the stainless steel surface, with mature biofilm being formed after 240 hours. The biotransfer potential of bacterium to substrate occurred at all the stages analyzed. The rapid capacity of adhesion to surface, combined with biotransfer potential throughout the biofilm formation stages, make L. monocytogenes a potential risk to the food industry. Both the experimental model developed and the methodology used were efficient in the study of biofilm formation by L. monocytogenes on stainless steel surface and biotransfer potential.

  4. Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential.

    Science.gov (United States)

    de Oliveira, Maíra Maciel Mattos; Brugnera, Danilo Florisvaldo; Alves, Eduardo; Piccoli, Roberta Hilsdorf

    2010-01-01

    An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4) stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 °C and stirring of 50 rpm. The number of adhered cells was determined after 3, 48, 96, 144, 192 and 240 hours of biofilm formation and biotransfer potential from 96 hours. Stainless steel coupons were submitted to Scanning Electron Microscopy (SEM) after 3, 144 and 240 hours. Based on the number of adhered cells and SEM, it was observed that L. monocytogenes adhered rapidly to the stainless steel surface, with mature biofilm being formed after 240 hours. The biotransfer potential of bacterium to substrate occurred at all the stages analyzed. The rapid capacity of adhesion to surface, combined with biotransfer potential throughout the biofilm formation stages, make L. monocytogenes a potential risk to the food industry. Both the experimental model developed and the methodology used were efficient in the study of biofilm formation by L. monocytogenes on stainless steel surface and biotransfer potential.

  5. Disordered electrical potential observed on the surface of SiO2 by electric field microscopy

    International Nuclear Information System (INIS)

    GarcIa, N; Yan Zang; Ballestar, A; Barzola-Quiquia, J; Bern, F; Esquinazi, P

    2010-01-01

    The electrical potential on the surface of ∼300 nm thick SiO 2 grown on single-crystalline Si substrates has been characterized at ambient conditions using electric field microscopy. Our results show an inhomogeneous potential distribution with fluctuations up to ∼0.4 V within regions of 1 μm. The potential fluctuations observed at the surface of these usual dielectric holders of graphene sheets should induce strong variations in the graphene charge densities and provide a simple explanation for some of the anomalous behaviors of the transport properties of graphene.

  6. Land surface temperature as potential indicator of burn severity in forest Mediterranean ecosystems

    Science.gov (United States)

    Quintano, C.; Fernández-Manso, A.; Calvo, L.; Marcos, E.; Valbuena, L.

    2015-04-01

    Forest fires are one of the most important causes of environmental alteration in Mediterranean countries. Discrimination of different degrees of burn severity is critical for improving management of fire-affected areas. This paper aims to evaluate the usefulness of land surface temperature (LST) as potential indicator of burn severity. We used a large convention-dominated wildfire, which occurred on 19-21 September, 2012 in Northwestern Spain. From this area, a 1-year series of six LST images were generated from Landsat 7 Enhanced Thematic Mapper (ETM+) data using a single channel algorithm. Further, the Composite Burn Index (CBI) was measured in 111 field plots to identify the burn severity level (low, moderate, and high). Evaluation of the potential relationship between post-fire LST and ground measured CBI was performed by both correlation analysis and regression models. Correlation coefficients were higher in the immediate post-fire LST images, but decreased during the fall of 2012 and increased again with a second maximum value in summer, 2013. A linear regression model between post-fire LST and CBI allowed us to represent spatially predicted CBI (R-squaredadj > 85%). After performing an analysis of variance (ANOVA) between post-fire LST and CBI, a Fisher's least significant difference test determined that two burn severity levels (low-moderate and high) could be statistically distinguished. The identification of such burn severity levels is sufficient and useful to forest managers. We conclude that summer post-fire LST from moderate resolution satellite data may be considered as a valuable indicator of burn severity for large fires in Mediterranean forest ecosytems.

  7. Effects of photovoltaic module soiling on glass surface resistance and potential-induced degradation

    DEFF Research Database (Denmark)

    Hacke, Peter; Burton, Patrick; Hendrickson, Alexander

    2015-01-01

    The sheet resistance of three soil types (Arizona road dust, soot, and sea salt) on glass were measured by the transmission line method as a function of relative humidity (RH) between 39% and 95% at 60°C. Sea salt yielded a 3.5 orders of magnitude decrease in resistance on the glass surface when ...

  8. General Fit-Basis Functions and Specialized Coordinates in an Adaptive Density-Guided Approach to Potential Energy Surfaces

    DEFF Research Database (Denmark)

    Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide

    . This results in a decreased number of single point calculations required during the potential construction. Especially the Morse-like fit-basis functions are of interest, when combined with rectilinear hybrid optimized and localized coordinates (HOLCs), which can be generated as orthogonal transformations......The overall shape of a molecular energy surface can be very different for different molecules and different vibrational coordinates. This means that the fit-basis functions used to generate an analytic representation of a potential will be met with different requirements. It is therefore worthwhile...... single point calculations when constructing the molecular potential. We therefore present a uniform framework that can handle general fit-basis functions of any type which are specified on input. This framework is implemented to suit the black-box nature of the ADGA in order to avoid arbitrary choices...

  9. Surface potential of methyl isobutyl carbinol adsorption layer at the air/water interface.

    Science.gov (United States)

    Phan, Chi M; Nakahara, Hiromichi; Shibata, Osamu; Moroi, Yoshikiyo; Le, Thu N; Ang, Ha M

    2012-01-26

    The surface potential (ΔV) and surface tension (γ) of MIBC (methyl isobutyl carbinol) were measured on the subphase of pure water and electrolyte solutions (NaCl at 0.02 and 2 M). In contrast to ionic surfactants, it was found that surface potential gradually increased with MIBC concentration. The ΔV curves were strongly influenced by the presence of NaCl. The available model in literature, in which surface potential is linearly proportional to surface excess, failed to describe the experimental data. Consequently, a new model, employing a partial charge of alcohol adsorption layer, was proposed. The new model predicted the experimental data consistently for MIBC in different NaCl solutions. However, the model required additional information for ionic impurity to predict adsorption in the absence of electrolyte. Such inclusion of impurities is, however, unnecessary for industrial applications. The modeling results successfully quantify the influence of electrolytes on surface potential of MIBC, which is critical for froth stability.

  10. Electrocardiogram: his bundle potentials can be recorded noninvasively beat by beat on surface electrocardiogram.

    Science.gov (United States)

    Wang, Gaopin; Liu, Renguang; Chang, Qinghua; Xu, Zhaolong; Zhang, Yingjie; Pan, Dianzhu

    2017-03-15

    The micro waveform of His bundle potential can't be recorded beat-to-beat on surface electrocardiogram yet. We have found that the micro-wavelets before QRS complex may be related to atrioventricular conduction system potentials. This study is to explore the possibility of His bundle potential can be noninvasively recorded on surface electrocardiogram. We randomized 65 patients undergoing radiofrequency catheter ablation of paroxysmal superventricular tachycardia (exclude overt Wolff-Parkinson-White syndrome) to receive "conventional electrocardiogram" and "new electrocardiogram" before the procedure. His bundle electrogram was collected during the procedure. Comparative analysis of PA s (PA interval recorded on surface electrocardiogram), AH s (AH interval recorded on surface electrocardiogram) and HV s (HV interval recorded on surface electrocardiogram) interval recorded on surface "new electrocardiogram" and PA, AH, HV interval recorded on His bundle electrogram was investigated. There was no difference (P > 0.05) between groups in HV s interval (49.63 ± 6.19 ms) and HV interval (49.35 ± 6.49 ms). Results of correlational analysis found that HV S interval was significantly positively associated with HV interval (r = 0.929; P electrocardiogram. Noninvasive His bundle potential tracing might represent a new method for locating the site of atrioventricular block and identifying the origin of a wide QRS complex.

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

    Science.gov (United States)

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

    2018-01-01

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

  12. The sea surface currents as a potential factor in the estimation and monitoring of wave energy potential

    Science.gov (United States)

    Zodiatis, George; Galanis, George; Nikolaidis, Andreas; Stylianoy, Stavros; Liakatas, Aristotelis

    2015-04-01

    The use of wave energy as an alternative renewable is receiving attention the last years under the shadow of the economic crisis in Europe and in the light of the promising corresponding potential especially for countries with extended coastline. Monitoring and studying the corresponding resources is further supported by a number of critical advantages of wave energy compared to other renewable forms, like the reduced variability and the easier adaptation to the general grid, especially when is jointly approached with wind power. Within the framework, a number of countries worldwide have launched research and development projects and a significant number of corresponding studies have been presented the last decades. However, in most of them the impact of wave-sea surface currents interaction on the wave energy potential has not been taken into account neglecting in this way a factor of potential importance. The present work aims at filling this gap for a sea area with increased scientific and economic interest, the Eastern Mediterranean Sea. Based on a combination of high resolution numerical modeling approach with advanced statistical tools, a detailed analysis is proposed for the quantification of the impact of sea surface currents, which produced from downscaling the MyOcean-FO regional data, to wave energy potential. The results although spatially sensitive, as expected, prove beyond any doubt that the wave- sea surface currents interaction should be taken into account for similar resource analysis and site selection approaches since the percentage of impact to the available wave power may reach or even exceed 20% at selected areas.

  13. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  14. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  15. Modeling Solar-Wind Heavy-Ions' Potential Sputtering of Lunar KREEP Surface

    Science.gov (United States)

    Barghouty, A. F.; Meyer, F. W.; Harris, R. P.; Adams, J. H., Jr.

    2012-01-01

    Recent laboratory data suggest that potential sputtering may be an important weathering mechanism that can affect the composition of both the lunar surface and its tenuous exosphere; its role and implications, however, remain unclear. Using a relatively simple kinetic model, we will demonstrate that solar-wind heavy ions induced sputtering of KREEP surfaces is critical in establishing the timescale of the overall solar-wind sputtering process of the lunar surface. We will also also show that potential sputtering leads to a more pronounced and significant differentiation between depleted and enriched surface elements. We briefly discuss the impacts of enhanced sputtering on the composition of the regolith and the exosphere, as well as of solar-wind sputtering as a source of hydrogen and water on the moon.

  16. High volume hydraulic fracturing operations: potential impacts on surface water and human health.

    Science.gov (United States)

    Mrdjen, Igor; Lee, Jiyoung

    2016-08-01

    High volume, hydraulic fracturing (HVHF) processes, used to extract natural gas and oil from underground shale deposits, pose many potential hazards to the environment and human health. HVHF can negatively affect the environment by contaminating soil, water, and air matrices with potential pollutants. Due to the relatively novel nature of the process, hazards to surface waters and human health are not well known. The purpose of this article is to link the impacts of HVHF operations on surface water integrity, with human health consequences. Surface water contamination risks include: increased structural failure rates of unconventional wells, issues with wastewater treatment, and accidental discharge of contaminated fluids. Human health risks associated with exposure to surface water contaminated with HVHF chemicals include increased cancer risk and turbidity of water, leading to increased pathogen survival time. Future research should focus on modeling contamination spread throughout the environment, and minimizing occupational exposure to harmful chemicals.

  17. Reconstruction of the Tip-Surface Interaction Potential by Analysis of the Brownian Motion of an Atomic Force Microscope Tip

    NARCIS (Netherlands)

    Willemsen, O.H.; Kuipers, L.; van der Werf, Kees; de Grooth, B.G.; Greve, Jan

    2000-01-01

    The thermal movement of an atomic force microscope (AFM) tip is used to reconstruct the tip-surface interaction potential. If a tip is brought into the vicinity of a surface, its movement is governed by the sum of the harmonic cantilever potential and the tip-surface interaction potential. By

  18. Activation of p44/42 in Human Natural Killer Cells Decreases Cell-surface Protein Expression: Relationship to Tributyltin-induced alterations of protein expression

    Science.gov (United States)

    Dudimah, Fred D.; Abraha, Abraham; Wang, Xiaofei; Whalen, Margaret M.

    2010-01-01

    Tributyltin (TBT) activates the mitogen activated protein kinase (MAPK), p44/42 in human natural killer (NK) cells. TBT also reduces NK cytotoxic function and decreases the expression of several NK-cell proteins. To understand the role that p44/42 activation plays in TBT-induced loss of NK cell function, we have investigated how selective activation of p44/42 by phorbol 12-myristate 13-acetate (PMA) affects NK cells. Previously we showed that PMA caused losses of lytic function similar to those seen with TBT exposures. Here we examined activation of p44/42 in the regulation of NK-cell protein expression and how this regulation may explain the protein expression changes seen with TBT exposures. NK cells exposed to PMA were examined for levels of cell-surface proteins, granzyme mRNA, and perforin mRNA expression. The expression of CD11a, CD16, CD18, and CD56 were reduced, perforin mRNA levels were unchanged and granzyme mRNA levels were increased. To verify that activation of p44/42 was responsible for the alterations seen in CD11a, CD16, CD18, and CD56 with PMA, NK cells were treated with the p44/42 pathway inhibitor (PD98059) prior to PMA exposures. In the presence of PD98059, PMA caused no decreases in the expression of the cell-surface proteins. Results of these studies indicate that the activation of p44/42 may lead to the loss of NK cell cytotoxic function by decreasing the expression of CD11a, CD16, CD18, and CD56. Further, activation of p44/42 appears to be at least in part responsible for the TBT-induced decreases in expression of CD16, CD18, and CD56. PMID:20883105

  19. MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

    International Nuclear Information System (INIS)

    Wright, J.S.; Kruus, E.

    1986-01-01

    The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

  20. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Kolb, Brian [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Zhao, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331 (China); Jiang, Bin [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2016-06-14

    The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H{sub 2} → H{sub 2} + H, H + H{sub 2}O → H{sub 2} + OH, and H + CH{sub 4} → H{sub 2} + CH{sub 3}. A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

  1. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

    International Nuclear Information System (INIS)

    Kolb, Brian; Zhao, Bin; Guo, Hua; Li, Jun; Jiang, Bin

    2016-01-01

    The applicability and accuracy of the Behler-Parrinello atomistic neural network method for fitting reactive potential energy surfaces is critically examined in three systems, H + H 2 → H 2 + H, H + H 2 O → H 2 + OH, and H + CH 4 → H 2 + CH 3 . A pragmatic Monte Carlo method is proposed to make efficient choice of the atom-centered mapping functions. The accuracy of the potential energy surfaces is not only tested by fitting errors but also validated by direct comparison in dynamically important regions and by quantum scattering calculations. Our results suggest this method is both accurate and efficient in representing multidimensional potential energy surfaces even when dissociation continua are involved.

  2. Biofilm formation by Listeria monocytogenes on stainless steel surface and biotransfer potential

    OpenAIRE

    Oliveira,Maíra Maciel Mattos de; Brugnera,Danilo Florisvaldo; Alves,Eduardo; Piccoli,Roberta Hilsdorf

    2010-01-01

    An experimental model was proposed to study biofilm formation by Listeria monocytogenes ATCC 19117 on AISI 304 (#4) stainless steel surface and biotransfer potential during this process. In this model, biofilm formation was conducted on the surface of stainless steel coupons, set on a stainless steel base with 4 divisions, each one supporting 21 coupons. Trypic Soy Broth was used as bacterial growth substrate, with incubation at 37 ?C and stirring of 50 rpm. The number of adhered cells was de...

  3. Image potential resonances of the aluminum (100) surface; Bildpotentialresonanzen der Aluminium-(100)-Oberflaeche

    Energy Technology Data Exchange (ETDEWEB)

    Winter, Matthias

    2011-07-08

    Image-potential resonances on the (100) surface of pure Aluminum are investigated experimentally and theoretically. The experiments are conducted both energy- and time-resolved using the method of two-photon photoemission spectroscopy. The main attention of the theoretical examination and extensive numerical calculations is devoted to the interaction between surface and bulk states. Image-potential resonances on Al(100) are a system in which a complete series of discrete Rydberg states strongly couples to a continuum of states. As a simple metal it also provides a good opportunity to test theoretical models of the structure of the potential at metal surfaces. This work represents the first high-resolution investigation of image-potential resonances with such strong resonance character. For the first time, it is demonstrated experimentally that isolated image-potential resonances exist on an Aluminum surface. On the (100) surface of Aluminum the second through fifth image-potential resonance are resolved and both, their energies and lifetimes are measured. The binding energies of the image-potential resonances form a Rydberg series of states {epsilon}{sub n}=-(0,85 eV)/((n+a){sup 2}). Within the accuracy of the measurement it is not necessary to introduce a quantum defect a (a=0.022{+-}0.035). Using angle-resolved two-photon photoemission spectroscopy the effective mass of electrons in the second image-potential resonance is measured to 1.01{+-}0.11 electron masses. The lifetimes of the resonances increase as {tau}{sub n} = (1.0{+-}0.2)fs.n{sup 3} starting from n=2. Calculations using the density matrix formalism show that the experimentally observed lifetimes can be explained well by electrons decaying into the bulk. The effect of resonance trapping leads to extended lifetimes in the process. Contrary to common theoretical models of image-potential states at metal surfaces the first image-potential resonance cannot be observed in two-photon photoemission on Al(100

  4. Potential-induced structural transitions of DL-homocysteine monolayers on Au(111) electrode surfaces

    DEFF Research Database (Denmark)

    Zhang, Jingdong; Demetriou, Anna; Welinder, Anne Christina

    2005-01-01

    Monolayers of homocysteine on Au(111)-surfaces have been investigated by voltammetry, in situ scanning tunnelling microscopy (STM) and subtractively normalised interfacial Fourier transform spectroscopy (SNIFTIRS). A pair of sharp voltammetric peaks build up in the potential range 0 to -0.1 V (vs...... potentials at pH 7.7. The molecules pack into highly ordered domains around the peak potential. High-resolution in situ STM reveals a (root 3 x 5) R30 degrees lattice with three homocysteine molecules in each unit cell. The adlayer changes into disordered structures on either side of the peak potential...

  5. Potential of near-surface geothermal heat - Experiences from the planning practice; Potential der oberflaechennahen Geothermie. Erfahrungen aus der Planungspraxis

    Energy Technology Data Exchange (ETDEWEB)

    Kuebert, Markus; Kuntz, David; Walker-Hertkorn, Simone [systherma GmbH, Planungsbuero fuer Erdwaermesysteme, Starzach-Felldorf (Germany)

    2010-07-01

    Near-surface geothermal applications as a heat source for ground source heat pump systems are an approved energy source in the area of residential buildings. Within the commercial range, the near-surface geothermal energy also can supply coldness in order to cool buildings. In the contribution under consideration, a flow chart of a geothermal project is presented by examining the feasibility up to the acceptance of work. With this approach it is possible to exhaust optimally the geothermal potential at a location including the trades and planners involved. In particular, the significance of the preliminary design for the entire later smooth course of the project is to be stated. Practical examples for possible operational areas of the geothermal energy and to their borders are described.

  6. A net decrease in the Earth's cloud, aerosol, and surface 340 nm reflectivity during the past 33 yr (1979–2011

    Directory of Open Access Journals (Sweden)

    J. Herman

    2013-08-01

    Full Text Available Measured upwelling radiances from Nimbus-7 SBUV (Solar Backscatter Ultraviolet and seven NOAA SBUV/2 instruments have been used to calculate the 340 nm Lambertian equivalent reflectivity (LER of the Earth from 1979 to 2011 after applying a common calibration. The 340 nm LER is highly correlated with cloud and aerosol cover because of the low surface reflectivity of the land and oceans (typically 2 to 6 RU, reflectivity units, where 1 RU = 0.01 = 1.0% relative to the much higher reflectivity of clouds plus nonabsorbing aerosols (typically 10 to 90 RU. Because of the nearly constant seasonal and long-term 340 nm surface reflectivity in areas without snow and ice, the 340 nm LER can be used to estimate changes in cloud plus aerosol amount associated with seasonal and interannual variability and decadal climate change. The annual motion of the Intertropical Convergence Zone (ITCZ, episodic El Niño Southern Oscillation (ENSO, and latitude-dependent seasonal cycles are apparent in the LER time series. LER trend estimates from 5° zonal average and from 2° × 5° , latitude × longitude, time series show that there has been a global net decrease in 340 nm cloud plus aerosol reflectivity. The decrease in cos2(latitude weighted average LER from 60° S to 60° N is 0.79 ± 0.03 RU over 33 yr, corresponding to a 3.6 ± 0.2% decrease in LER. Applying a 3.6% cloud reflectivity perturbation to the shortwave energy balance partitioning given by Trenberth et al. (2009 corresponds to an increase of 2.7 W m−2 of solar energy reaching the Earth's surface and an increase of 1.4% or 2.3 W m−2 absorbed by the surface, which is partially offset by increased longwave cooling to space. Most of the decreases in LER occur over land, with the largest decreases occurring over the US (−0.97 RU decade−1, Brazil (−0.9 RU decade−1, and central Europe (−1.35 RU decade−1. There are reflectivity increases near the west coast of Peru and Chile (0.8 ± 0.1 RU

  7. Etalon (standard) for surface potential distribution produced by electric activity of the heart.

    Science.gov (United States)

    Szathmáry, V; Ruttkay-Nedecký, I

    1981-01-01

    The authors submit etalon (standard) equipotential maps as an aid in the evaluation of maps of surface potential distributions in living subjects. They were obtained by measuring potentials on the surface of an electrolytic tank shaped like the thorax. The individual etalon maps were determined in such a way that the parameters of the physical dipole forming the source of the electric field in the tank corresponded to the mean vectorcardiographic parameters measured in a healthy population sample. The technique also allows a quantitative estimate of the degree of non-dipolarity of the heart as the source of the electric field.

  8. Fluorescence quenching studies of potential-dependent DNA reorientation dynamics at glassy carbon electrode surfaces.

    Science.gov (United States)

    Li, Qin; Cui, Chenchen; Higgins, Daniel A; Li, Jun

    2012-09-05

    The potential-dependent reorientation dynamics of double-stranded DNA (ds-DNA) attached to planar glassy carbon electrode (GCE) surfaces were investigated. The orientation state of surface-bound ds-DNA was followed by monitoring the fluorescence from a 6-carboxyfluorescein (FAM6) fluorophore covalently linked to the distal end of the DNA. Positive potentials (i.e., +0.2 V vs open circuit potential, OCP) caused the ds-DNA to align parallel to the electrode surface, resulting in strong dipole-electrode quenching of FAM6 fluorescence. Switching of the GCE potential to negative values (i.e., -0.2 V vs OCP) caused the ds-DNA to reorient perpendicular to the electrode surface, with a concomitant increase in FAM6 fluorescence. In addition to the very fast (submilliseconds) dynamics of the initial reorientation process, slow (0.1-0.9 s) relaxation of FAM6 fluorescence to intermediate levels was also observed after potential switching. These dynamics have not been previously described in the literature. They are too slow to be explained by double layer charging, and chronoamperometry data showed no evidence of such effects. Both the amplitude and rate of the dynamics were found to depend upon buffer concentration, and ds-DNA length, demonstrating a dependence on the double layer field. The dynamics are concluded to arise from previously undetected complexities in the mechanism of potential-dependent ds-DNA reorientation. The possible origins of these dynamics are discussed. A better understanding of these dynamics will lead to improved models for potential-dependent ds-DNA reorientation at electrode surfaces and will facilitate the development of advanced electrochemical devices for detection of target DNAs.

  9. Decreased proliferative, migrative and neuro-differentiative potential of postnatal rat enteric neural crest-derived cells during culture in vitro

    International Nuclear Information System (INIS)

    Yu, Hui; Pan, Wei-Kang; Zheng, Bai-Jun; Wang, Huai-Jie; Chen, Xin-Lin; Liu, Yong; Gao, Ya

    2016-01-01

    A growing body of evidence supports the potential use of enteric neural crest-derived cells (ENCCs) as a cell replacement therapy for Hirschsprung's disease. Based on previous observations of robust propagation of primary ENCCs, as opposed to their progeny, it is suggested that their therapeutic potential after in vitro expansion may be restricted. We therefore examined the growth and differentiation activities and phenotypic characteristics of continuous ENCC cultures. ENCCs were isolated from the intestines of postnatal rats and were identified using an immunocytochemical approach. During continuous ENCC culture expansion, proliferation, migration, apoptosis, and differentiation potentials were monitored. The Cell Counting Kit-8 was used for assessment of ENCC vitality, Transwell inserts for cell migration, immunocytochemistry for cell counts and identification, and flow cytometry for apoptosis. Over six continuous generations, ENCC proliferation potency was reduced and with prolonged culture, the ratio of migratory ENCCs was decreased. The percentage of apoptosis showed an upward trend with prolonged intragenerational culture, but showed a downward trend with prolonged culture of combined generations. Furthermore, the percentage of peripherin"+ cells decreased whilst the percentage of GFAP"+ cells increased with age. The results demonstrated that alterations in ENCC growth characteristics occur with increased culture time, which may partially account for the poor results of proposed cell therapies. - Highlights: • Differences were identified between primary and daughter ENCCs. • Daughter ENCCs had reduced proliferation, migration and differentiation. • Daughter ENCCs also had increased apoptosis. • These altered characteristics warrant further investigation.

  10. Decreased proliferative, migrative and neuro-differentiative potential of postnatal rat enteric neural crest-derived cells during culture in vitro

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Hui [Department of Pediatric Surgery, the Second Affiliated Hospital, Xi’an Jiaotong University, No 157, Xi Wu Road, Xi’an 710004, Shaanxi (China); Institute of Neurobiology, Environment and Genes Related to Diseases Key Laboratory of Chinese Ministry of Education, Xi’an Jiaotong University, No 96, Yan Ta Xi Road, Xi’an 710061, Shaanxi (China); Pan, Wei-Kang; Zheng, Bai-Jun; Wang, Huai-Jie [Department of Pediatric Surgery, the Second Affiliated Hospital, Xi’an Jiaotong University, No 157, Xi Wu Road, Xi’an 710004, Shaanxi (China); Chen, Xin-Lin; Liu, Yong [Institute of Neurobiology, Environment and Genes Related to Diseases Key Laboratory of Chinese Ministry of Education, Xi’an Jiaotong University, No 96, Yan Ta Xi Road, Xi’an 710061, Shaanxi (China); Gao, Ya, E-mail: ygao@mail.xjtu.edu.cn [Department of Pediatric Surgery, the Second Affiliated Hospital, Xi’an Jiaotong University, No 157, Xi Wu Road, Xi’an 710004, Shaanxi (China)

    2016-05-01

    A growing body of evidence supports the potential use of enteric neural crest-derived cells (ENCCs) as a cell replacement therapy for Hirschsprung's disease. Based on previous observations of robust propagation of primary ENCCs, as opposed to their progeny, it is suggested that their therapeutic potential after in vitro expansion may be restricted. We therefore examined the growth and differentiation activities and phenotypic characteristics of continuous ENCC cultures. ENCCs were isolated from the intestines of postnatal rats and were identified using an immunocytochemical approach. During continuous ENCC culture expansion, proliferation, migration, apoptosis, and differentiation potentials were monitored. The Cell Counting Kit-8 was used for assessment of ENCC vitality, Transwell inserts for cell migration, immunocytochemistry for cell counts and identification, and flow cytometry for apoptosis. Over six continuous generations, ENCC proliferation potency was reduced and with prolonged culture, the ratio of migratory ENCCs was decreased. The percentage of apoptosis showed an upward trend with prolonged intragenerational culture, but showed a downward trend with prolonged culture of combined generations. Furthermore, the percentage of peripherin{sup +} cells decreased whilst the percentage of GFAP{sup +} cells increased with age. The results demonstrated that alterations in ENCC growth characteristics occur with increased culture time, which may partially account for the poor results of proposed cell therapies. - Highlights: • Differences were identified between primary and daughter ENCCs. • Daughter ENCCs had reduced proliferation, migration and differentiation. • Daughter ENCCs also had increased apoptosis. • These altered characteristics warrant further investigation.

  11. Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

    International Nuclear Information System (INIS)

    Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

    2004-01-01

    We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

  12. Which potentials have to be surface peaked to reproduce large angle proton scattering at high energy?

    International Nuclear Information System (INIS)

    Raynal, J.

    1990-01-01

    Corrections to the usual form factors of the optical potential are studied with a view to getting a better fit for proton elastic scattering at large angles on 40 Ca at 497 and 800 MeV. When a real surface form factor is added to the central potential in the Schrodinger formalism, the experimental data are as well reproduced as in the standard Dirac formalism. Coupling to the strong 3 - collective state gives a better fit. The use of surface corrections to the imaginary Dirac potential also gives improved results. A slightly better fit is obtained by coupling to the 3 - state with, at the same time, a weakening of these corrections. Further corrections to the potential do not give significant improvements

  13. Seasonal and temporal patterns of NDMA formation potentials in surface waters.

    Science.gov (United States)

    Uzun, Habibullah; Kim, Daekyun; Karanfil, Tanju

    2015-02-01

    The seasonal and temporal patterns of N-nitrosodimethylamine (NDMA) formation potentials (FPs) were examined with water samples collected monthly for 21 month period in 12 surface waters. This long term study allowed monitoring the patterns of NDMA FPs under dynamic weather conditions (e.g., rainy and dry periods) covering several seasons. Anthropogenically impacted waters which were determined by high sucralose levels (>100 ng/L) had higher NDMA FPs than limited impacted sources (NDMA FP showed more variability in spring months, while seasonal mean values remained relatively consistent. The study also showed that watershed characteristics played an important role in the seasonal and temporal patterns. In the two dam-controlled river systems (SW A and G), the NDMA FP levels at the downstream sampling locations were controlled by the NDMA levels in the dams independent of either the increases in discharge rates due to water releases from the dams prior to or during the heavy rain events or intermittent high NDMA FP levels observed at the upstream of dams. The large reservoirs and impoundments on rivers examined in this study appeared serving as an equalization basin for NDMA precursors. On the other hand, in a river without an upstream reservoir (SW E), the NDMA levels were influenced by the ratio of an upstream wastewater treatment plant (WWTP) effluent discharge to the river discharge rate. The impact of WWTP effluent decreased during the high river flow periods due to rain events. Linear regression with independent variables DOC, DON, and sucralose yielded poor correlations with NDMA FP (R(2) NDMA FP (R(2) = 0.53). Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Toward accurate prediction of potential energy surfaces and the spectral density of hydrogen bonded systems

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

    Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential

  15. Study of surface potential contamination in radioisotope and radiopharmaceutical production facilities and alternative solutions

    International Nuclear Information System (INIS)

    Suhaedi Muhammad; Rimin Sumantri; Farida Tusafariah; Djarwanti Rahayu Pipin Soedjarwo

    2013-01-01

    Radioisotope and radiopharmaceutical production facilities that exist in their operations around the world in the form of radiological impacts of radiation exposure, contamination of surface and air contamination. Given the number of existing open source in radioisotope and radiopharmaceutical production facility, then the possibility of surface contamination in the work area is quite high. For that to protect the safety and health of both workers, the public and the environment, then the licensee must conduct an inventory of some of the potential that could result in contamination of surfaces in radioisotope and radiopharmaceutical production facilities. Several potential to cause surface contamination in radioisotope and radiopharmaceutical production facilities consist of loss of resources, the VAC system disorders, impaired production facilities, limited resources and lack of work discipline and radioactive waste handling activities. From the study of some potential, there are several alternative solutions that can be implemented by the licensee to address the contamination of the surface so as not to cause adverse radiological impacts for both radiation workers, the public or the environment. (author)

  16. On the influence of the intermolecular potential on the wetting properties of water on silica surfaces

    Science.gov (United States)

    Pafong, E.; Geske, J.; Drossel, B.

    2016-09-01

    We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the standard BródkA and Zerda (BZ) model and the Gulmen and Thompson (GT) model. We perform an in-depth analysis of the influence of the choice of the potential on the arrangement of the water molecules in partially filled pores and on top of silica slabs. We find that at moderate pore filling ratios, the GT silica surface is completely wetted by water molecules, which agrees well with experimental findings, while the commonly used BZ surface is less hydrophilic and is only partially wetted. We interpret our simulation results using an analytical calculation of the phase diagram of water in partially filled pores. Moreover, an evaluation of the contact angle of the water droplet on top of the silica slab reveals that the interaction becomes more hydrophilic with increasing slab thickness and saturates around 2.5-3 nm, in agreement with the experimentally found value. Our analysis also shows that the hydroaffinity of the surface is mainly determined by the electrostatic interaction, but the van der Waals interaction nevertheless is strong enough that it can turn a hydrophobic surface into a hydrophilic surface.

  17. Spatial distribution of potential near surface moisture flux at Yucca Mountain

    International Nuclear Information System (INIS)

    Flint, A.L.; Flint, L.E.

    1994-01-01

    An estimate of the areal distribution of present-day surface liquid moisture flux at Yucca Mountain was made using field measured water contents and laboratory measured rock properties. Using available data for physical and hydrologic properties (porosity, saturated hydraulic conductivity, moisture retention functions) of the volcanic rocks, surface lithologic units that are hydrologically similar were delineated. Moisture retention and relative permeability functions were assigned to each surface unit based on the similarity of the mean porosity and saturated hydraulic conductivity of the surface unit to laboratory samples of the same lithology. The potential flux into the mountain was estimated for each surface hydrologic unit using the mean saturated hydraulic conductivity for each unit and assuming all matrix flow. Using measured moisture profiles for each of the surface units, estimates were made of the depth at which seasonal fluctuations diminish and steady state downward flux conditions are likely to exist. The hydrologic properties at that depth were used with the current relative saturation of the tuff, to estimate flux as the unsaturated hydraulic conductivity. This method assumes a unit gradient. The range in estimated flux was 0.02 mm/yr for the welded Tiva Canyon to 13.4 mm/yr for the nonwelded Paintbrush Tuff. The areally averaged flux was 1.4 mm/yr. The major zones of high flux occur to the north of the potential repository boundary where the nonwelded tuffs are exposed in the major drainages

  18. Recent characterization activities of Midway Valley as a potential repository surface facility site

    International Nuclear Information System (INIS)

    Gibson, J.D.; Wesling, J.R.; Swan, F.H.; Bullard, T.F.

    1992-01-01

    Midway Valley, located at the eastern base of Yucca Mountain, Nye County, Nevada, has been identified as a possible location for the surface facilities of a potential high-level nuclear-waste repository. This structural and topographic valley is bounded by two north- trending, down-to-the-west normal faults: the Paintbrush Canyon fault on the east and the Bow Ridge fault on the west. Surface and near-surface geological data have been acquired from Midway Valley during the past three years with particular emphasis on evaluating the existence of Quaternary faults. A detailed (1:6000) surficial geological map has been prepared based on interpretation of new and existing aerial photographs, field mapping, soil pits, and trenches. No evidence was found that would indicate displacement of these surficial deposits along previously unrecognized faults. However, given the low rates of Quaternary faulting and the extensive areas that are covered by late Pleistocene to Holocene deposits south of Sever Wash, Quaternary faulting between known faults cannot be precluded based on surface evidence alone. Middle to late Pleistocene alluvial fan deposits (Unit Q3) exist at or near the surface throughout Midway Valley. Confidence is increased that the potential for surface fault rupture in Midway Valley can be assessed by excavations that expose the deposits and soils associated with Unit Q3 or older units (middle Pleistocene or earlier)

  19. Spatial distribution of potential near surface moisture flux at Yucca Mountain

    International Nuclear Information System (INIS)

    Flint, A.L.; Flint, L.E.

    1994-01-01

    An estimate of the areal distribution of present-day surface liquid moisture flux at Yucca Mountain was made using field measured water contents and laboratory measured rock properties. Using available data for physical and hydrologic properties (porosity, saturated hydraulic conductivity moisture retention functions) of the volcanic rocks, surface lithologic units that are hydrologically similar were delineated. Moisture retention and relative permeability functions were assigned to each surface unit based on the similarity of the mean porosity and saturated hydraulic conductivity of the surface unit to laboratory samples of the same lithology. The potential flux into the mountain was estimated for each surface hydrologic unit using the mean saturated hydraulic conductivity for each unit and assuming all matrix flow. Using measured moisture profiles for each of the surface units, estimates were made of the depth at which seasonal fluctuations diminish and steady state downward flux conditions are likely to exist. The hydrologic properties at that depth were used with the current relative saturation of the tuff, to estimate flux as the unsaturated hydraulic conductivity. This method assumes a unit gradient. The range in estimated flux was 0.02 mm/yr for the welded Tiva Canyon to 13.4 mm/yr for the nonwelded Paintbrush Tuff. The areally averaged flux was 1.4 mm/yr. The major zones of high flux occur to the north of the potential repository boundary where the nonwelded tuffs are exposed in the major drainages

  20. The electric double layer at high surface potentials: The influence of excess ion polarizability

    NARCIS (Netherlands)

    Hatlo, M. M.; van Roij, R.H.H.G.; Lue, L.

    2012-01-01

    By including the excess ion polarizability into the Poisson-Boltzmann theory, we show that the decrease in differential capacitance with voltage, observed for metal electrodes above a threshold potential, can be understood in terms of thickening of the double layer due to ion-induced polarizability

  1. Lunar Surface Electric Potential Changes Associated with Traversals through the Earth's Foreshock

    Science.gov (United States)

    Collier, Michael R.; Hills, H. Kent; Stubbs, Timothy J.; Halekas, Jasper S.; Delory, Gregory T.; Espley, Jared; Farrell, William M.; Freeman, John W.; Vondrak, Richard

    2011-01-01

    We report an analysis of one year of Suprathermal Ion Detector Experiment (SIDE) Total Ion Detector (TID) resonance events observed between January 1972 and January 1973. The study includes only those events during which upstream solar wind conditions were readily available. The analysis shows that these events are associated with lunar traversals through the dawn flank of the terrestrial magnetospheric bow shock. We propose that the events result from an increase in lunar surface electric potential effected by secondary electron emission due to primary electrons in the Earth's foreshock region (although primary ions may play a role as well). This work establishes (1) the lunar surface potential changes as the Moon moves through the terrestrial bow shock, (2) the lunar surface achieves potentials in the upstream foreshock region that differ from those in the downstream magnetosheath region, (3) these differences can be explained by the presence of energetic electron beams in the upstream foreshock region and (4) if this explanation is correct, the location of the Moon with respect to the terrestrial bow shock influences lunar surface potential.

  2. Dipyridamole Body Surface Potential Mapping: Noninvasive Differentiation of Syndrome X from Coronary Artery Disease

    Czech Academy of Sciences Publication Activity Database

    Boudík, F.; Anger, Z.; Aschermann, M.; Vojáček, J.; Tomečková, Marie

    2002-01-01

    Roč. 35, č. 3 (2002), s. 181-191 ISSN 0022-0736 R&D Projects: GA MZd IZ4038 Keywords : body surface potential mapping * dipyridamole * coronary artery disease * syndrome X Subject RIV: BD - Theory of Information Impact factor: 0.599, year: 2002

  3. Modified-surface-energy methods for deriving heavy-ion potentials

    International Nuclear Information System (INIS)

    Sierk, A.J.

    1977-01-01

    The use of a modified-surface-energy approach for the calculation of heavy-ion interaction potentials is discussed. It is not possible to simultaneously fit elastic scattering, ion interaction barriers, and fission barriers with the same set of constants in this model. Possible explanations of this deficiency are discussed

  4. A new analytical potential energy surface for the adsorption systemk CO/Cu(100)

    NARCIS (Netherlands)

    Marquardt, R.; Cuvelier, F.; Olsen, R.A.; Baerends, E.J.; Tremblay, J.C.; Saalfrank, P.

    2010-01-01

    Electronic structure data and analytical representations of the potential energy surface for the adsorption of carbon monoxide on a crystalline copper Cu(100) substrate are reviewed. It is found that a previously published and widely used analytical hypersurface for this process [J. C. Tully, M.

  5. Pure and Oxidized Copper Materials as Potential Antimicrobial Surfaces for Spaceflight Activities

    Science.gov (United States)

    Hahn, C.; Hans, M.; Hein, C.; Mancinelli, R. L.; Mücklich, F.; Wirth, R.; Rettberg, P.; Hellweg, C. E.; Moeller, R.

    2017-12-01

    Microbial biofilms can lead to persistent infections and degrade a variety of materials, and they are notorious for their persistence and resistance to eradication. During long-duration space missions, microbial biofilms present a danger to crew health and spacecraft integrity. The use of antimicrobial surfaces provides an alternative strategy for inhibiting microbial growth and biofilm formation to conventional cleaning procedures and the use of disinfectants. Antimicrobial surfaces contain organic or inorganic compounds, such as antimicrobial peptides or copper and silver, that inhibit microbial growth. The efficacy of wetted oxidized copper layers and pure copper surfaces as antimicrobial agents was tested by applying cultures of Escherichia coli and Staphylococcus cohnii to these metallic surfaces. Stainless steel surfaces were used as non-inhibitory control surfaces. The production of reactive oxygen species and membrane damage increased rapidly within 1 h of exposure on pure copper surfaces, but the effect on cell survival was negligible even after 2 h of exposure. However, longer exposure times of up to 4 h led to a rapid decrease in cell survival, whereby the survival of cells was additionally dependent on the exposed cell density. Finally, the release of metal ions was determined to identify a possible correlation between copper ions in suspension and cell survival. These measurements indicated a steady increase of free copper ions, which were released indirectly by cells presumably through excreted complexing agents. These data indicate that the application of antimicrobial surfaces in spaceflight facilities could improve crew health and mitigate material damage caused by microbial contamination and biofilm formation. Furthermore, the results of this study indicate that cuprous oxide layers were superior to pure copper surfaces related to the antimicrobial effect and that cell density is a significant factor that influences the time dependence of

  6. Potential energy surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone

    Science.gov (United States)

    Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan

    2018-05-01

    Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.

  7. Impact of organic overlayers on a-Si:H/c-Si surface potential

    KAUST Repository

    Seif, Johannes P.

    2017-04-11

    Bilayers of intrinsic and doped hydrogenated amorphous silicon, deposited on crystalline silicon (c-Si) surfaces, simultaneously provide contact passivation and carrier collection in silicon heterojunction solar cells. Recently, we have shown that the presence of overlaying transparent conductive oxides can significantly affect the c-Si surface potential induced by these amorphous silicon stacks. Specifically, deposition on the hole-collecting bilayers can result in an undesired weakening of contact passivation, thereby lowering the achievable fill factor in a finished device. We test here a variety of organic semiconductors of different doping levels, overlaying hydrogenated amorphous silicon layers and silicon-based hole collectors, to mitigate this effect. We find that these materials enhance the c-Si surface potential, leading to increased implied fill factors. This opens opportunities for improved device performance.

  8. Detection of a strongly negative surface potential at Saturn's moon Hyperion.

    Science.gov (United States)

    Nordheim, T A; Jones, G H; Roussos, E; Leisner, J S; Coates, A J; Kurth, W S; Khurana, K K; Krupp, N; Dougherty, M K; Waite, J H

    2014-10-28

    On 26 September 2005, Cassini conducted its only close targeted flyby of Saturn's small, irregularly shaped moon Hyperion. Approximately 6 min before the closest approach, the electron spectrometer (ELS), part of the Cassini Plasma Spectrometer (CAPS) detected a field-aligned electron population originating from the direction of the moon's surface. Plasma wave activity detected by the Radio and Plasma Wave instrument suggests electron beam activity. A dropout in energetic electrons was observed by both CAPS-ELS and the Magnetospheric Imaging Instrument Low-Energy Magnetospheric Measurement System, indicating that the moon and the spacecraft were magnetically connected when the field-aligned electron population was observed. We show that this constitutes a remote detection of a strongly negative (∼ -200 V) surface potential on Hyperion, consistent with the predicted surface potential in regions near the solar terminator.

  9. Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields

    Energy Technology Data Exchange (ETDEWEB)

    Genenko, Yuri A., E-mail: genenko@mm.tu-darmstadt.de; Hirsch, Ofer [Technische Universität Darmstadt, Darmstadt (Germany); Erhart, Paul [Chalmers University of Technology, Gothenburg (Sweden)

    2014-03-14

    Nonlinear screening of electric depolarization fields, generated by a stripe domain structure in a ferroelectric grain of a polycrystalline material, is studied within a semiconductor model of ferroelectrics. It is shown that the maximum strength of local depolarization fields is rather determined by the electronic band gap than by the spontaneous polarization magnitude. Furthermore, field screening due to electronic band bending and due to presence of intrinsic defects leads to asymmetric space charge regions near the grain boundary, which produce an effective dipole layer at the surface of the grain. This results in the formation of a potential difference between the grain surface and its interior of the order of 1 V, which can be of either sign depending on defect transition levels and concentrations. Exemplary acceptor doping of BaTiO{sub 3} is shown to allow tuning of the said surface potential in the region between 0.1 and 1.3 V.

  10. Construction of an interatomic potential for zinc oxide surfaces by high-dimensional neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Artrith, Nongnuch; Morawietz, Tobias; Behler, Joerg [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany)

    2011-07-01

    Zinc oxide (ZnO) is a technologically important material with many applications, e.g. in heterogeneous catalysis. For theoretical studies of the structural properties of ZnO surfaces, defects, and crystal structures it is necessary to simulate large systems over long time-scales with sufficient accuracy. Often, the required system size is not accessible by computationally rather demanding density-functional theory (DFT) calculations. Recently, artificial Neural Networks (NN) trained to first principles data have shown to provide accurate potential-energy surfaces (PESs) for condensed systems. We present the construction and analysis of a NN PES for ZnO. The structural and energetic properties of bulk ZnO and ZnO surfaces are investigated using this potential and compared to DFT calculations.

  11. Impact of organic overlayers on a-Si:H/c-Si surface potential

    KAUST Repository

    Seif, Johannes P.; Niesen, Bjoern; Tomasi, Andrea; Ballif, Christophe; De Wolf, Stefaan

    2017-01-01

    Bilayers of intrinsic and doped hydrogenated amorphous silicon, deposited on crystalline silicon (c-Si) surfaces, simultaneously provide contact passivation and carrier collection in silicon heterojunction solar cells. Recently, we have shown that the presence of overlaying transparent conductive oxides can significantly affect the c-Si surface potential induced by these amorphous silicon stacks. Specifically, deposition on the hole-collecting bilayers can result in an undesired weakening of contact passivation, thereby lowering the achievable fill factor in a finished device. We test here a variety of organic semiconductors of different doping levels, overlaying hydrogenated amorphous silicon layers and silicon-based hole collectors, to mitigate this effect. We find that these materials enhance the c-Si surface potential, leading to increased implied fill factors. This opens opportunities for improved device performance.

  12. Appetite - decreased

    Science.gov (United States)

    Loss of appetite; Decreased appetite; Anorexia ... Any illness can reduce appetite. If the illness is treatable, the appetite should return when the condition is cured. Loss of appetite can cause weight ...

  13. Potential dependence of surface crystal structure of iron passive films in borate buffer solution

    International Nuclear Information System (INIS)

    Deng, Huihua; Nanjo, Hiroshi; Qian, Pu; Santosa, Arifin; Ishikawa, Ikuo; Kurata, Yoshiaki

    2007-01-01

    The effect of passivation potential on surface crystal structure, apparent thickness and passivity of oxide films formed on pure iron prepared by plasma sputter deposition was investigated. The crystallinity was improved with passivation potential and the width of atomically flat terraces was expanded to 6 nm when passivating at 750 mV for 15 min, as observed by ex situ scanning tunneling microscopy (STM) after aging in air (<30% RH). Apparent thickness and passivity are linearly dependent on passivation potential. The former weakly depends on passivation duration, the latter strongly depends on passivation duration. This is well explained by the correlation between crystal structure and passivity

  14. Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

    Science.gov (United States)

    Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

    1985-01-01

    The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

  15. Image-potential states on the metallic (111) surface of bismuth

    International Nuclear Information System (INIS)

    Muntwiler, Matthias; Zhu, X-Y

    2008-01-01

    An extended series (up to n=6, in quantum beats) of image-potential states (IPS) is observed in time-resolved two-photon photoelectron (TR-2PPE) spectroscopy of the Bi(111) surface. Although mainly located in the vacuum, these states probe various properties of the electronic structure of the surface as reflected in their energetics and dynamics. Based on the observation of IPS a projected gap in the surface normal direction is inferred in the region from 3.57 to 4.27 eV above the Fermi level. Despite this band gap, the lifetimes of the IPS are shorter than on comparable metals, which is an indication of the metallic character of the Bi(111) surface.

  16. Methyl parathion inhibits the nuclear maturation, decreases the cytoplasmic quality in oocytes and alters the developmental potential of embryos of Swiss albino mice

    Energy Technology Data Exchange (ETDEWEB)

    Nair, Ramya; Singh, Vikram Jeet; Salian, Sujith Raj [Division of Clinical Embryology, Department of Obstetrics and Gynecology, Kasturba Medical College, Manipal University, Manipal 576 104 (India); Kalthur, Sneha Guruprasad; D' Souza, Antony Sylvan [Department of Anatomy, Kasturba Medical College, Manipal University, Manipal 576 104 (India); Shetty, Pallavi K.; Mutalik, Srinivas [Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal University, Manipal 576 104 (India); Kalthur, Guruprasad, E-mail: guru.kalthur@manipal.edu [Division of Clinical Embryology, Department of Obstetrics and Gynecology, Kasturba Medical College, Manipal University, Manipal 576 104 (India); Adiga, Satish Kumar [Division of Clinical Embryology, Department of Obstetrics and Gynecology, Kasturba Medical College, Manipal University, Manipal 576 104 (India)

    2014-09-15

    Methyl parathion (MP) is one of the most commonly used and extremely toxic organophosphorous group of pesticide. A large number of studies in the literature suggest that it has adverse effects on the male reproductive system. However, there is limited information about its toxicity to the female reproductive system. In the present study we report the toxic effects of methyl parathion on the female reproductive system using Swiss albino mice as the experimental model. The female mice were administered orally with 5, 10 and 20 mg/kg of MP. One week later, the mice were superovulated with pregnant mare serum gonadotrophin (PMSG) and human chorionic gonadotrophin (hCG) to study the quality of the oocytes, spindle organization, developmental potential of early embryos and the DNA integrity in blastocysts. MP exposure resulted in a non-significant decrease in the number of primordial follicles and increased DNA damage in granulosa cells. Though MP did not have any effect on the ovulation it had a significant inhibitory effect on the nuclear maturity of oocytes which was associated with spindle deformity. In addition, the oocytes had higher cytoplasmic abnormalities with depleted glutathione level. Even though it did not have any effect on the fertilization and blastocyst rate at lower doses, at 20 mg/kg MP it resulted in a significant decrease in blastocyst hatching, decrease in cell number and high DNA damage. While low body weight gain was observed in F1 generation from 5 mg/kg group, at higher dose, the body weight in F1 generation was marginally higher than control. Post-natal death in F1 generation was observed only in mice treated with 20 mg/kg MP. In conclusion, we report that MP has adverse effects on the oocyte quality, developmental potential of the embryo and reproductive outcome. - Highlights: • Methyl parathion induces severe cytoplasmic abnormalities in oocytes. • Inhibits nuclear maturation and spindle damage • Poor blastocyst quality and high DNA

  17. Methyl parathion inhibits the nuclear maturation, decreases the cytoplasmic quality in oocytes and alters the developmental potential of embryos of Swiss albino mice

    International Nuclear Information System (INIS)

    Nair, Ramya; Singh, Vikram Jeet; Salian, Sujith Raj; Kalthur, Sneha Guruprasad; D'Souza, Antony Sylvan; Shetty, Pallavi K.; Mutalik, Srinivas; Kalthur, Guruprasad; Adiga, Satish Kumar

    2014-01-01

    Methyl parathion (MP) is one of the most commonly used and extremely toxic organophosphorous group of pesticide. A large number of studies in the literature suggest that it has adverse effects on the male reproductive system. However, there is limited information about its toxicity to the female reproductive system. In the present study we report the toxic effects of methyl parathion on the female reproductive system using Swiss albino mice as the experimental model. The female mice were administered orally with 5, 10 and 20 mg/kg of MP. One week later, the mice were superovulated with pregnant mare serum gonadotrophin (PMSG) and human chorionic gonadotrophin (hCG) to study the quality of the oocytes, spindle organization, developmental potential of early embryos and the DNA integrity in blastocysts. MP exposure resulted in a non-significant decrease in the number of primordial follicles and increased DNA damage in granulosa cells. Though MP did not have any effect on the ovulation it had a significant inhibitory effect on the nuclear maturity of oocytes which was associated with spindle deformity. In addition, the oocytes had higher cytoplasmic abnormalities with depleted glutathione level. Even though it did not have any effect on the fertilization and blastocyst rate at lower doses, at 20 mg/kg MP it resulted in a significant decrease in blastocyst hatching, decrease in cell number and high DNA damage. While low body weight gain was observed in F1 generation from 5 mg/kg group, at higher dose, the body weight in F1 generation was marginally higher than control. Post-natal death in F1 generation was observed only in mice treated with 20 mg/kg MP. In conclusion, we report that MP has adverse effects on the oocyte quality, developmental potential of the embryo and reproductive outcome. - Highlights: • Methyl parathion induces severe cytoplasmic abnormalities in oocytes. • Inhibits nuclear maturation and spindle damage • Poor blastocyst quality and high DNA

  18. Antarctic Ice Shelf Potentially Stabilized by Export of Meltwater in Surface River

    Science.gov (United States)

    Bell, Robin E.; Chu, Winnie; Kingslake, Jonathan; Das, Indrani; Tedesco, Marco; Tinto, Kirsty J.; Zappa, Christopher J.; Frezzotti, Massimo; Boghosian, Alexandra; Lee, Won Sang

    2017-01-01

    Meltwater stored in ponds and crevasses can weaken and fracture ice shelves, triggering their rapid disintegration. This ice-shelf collapse results in an increased flux of ice from adjacent glaciers and ice streams, thereby raising sea level globally. However, surface rivers forming on ice shelves could potentially export stored meltwater and prevent its destructive effects. Here we present evidence for persistent active drainage networks-interconnected streams, ponds and rivers-on the Nansen Ice Shelf in Antarctica that export a large fraction of the ice shelf's meltwater into the ocean. We find that active drainage has exported water off the ice surface through waterfalls and dolines for more than a century. The surface river terminates in a 130-metre-wide waterfall that can export the entire annual surface melt over the course of seven days. During warmer melt seasons, these drainage networks adapt to changing environmental conditions by remaining active for longer and exporting more water. Similar networks are present on the ice shelf in front of Petermann Glacier, Greenland, but other systems, such as on the Larsen C and Amery Ice Shelves, retain surface water at present. The underlying reasons for export versus retention remain unclear. Nonetheless our results suggest that, in a future warming climate, surface rivers could export melt off the large ice shelves surrounding Antarctica-contrary to present Antarctic ice-sheet models, which assume that meltwater is stored on the ice surface where it triggers ice-shelf disintegration.

  19. Development of an Urban Multilayer Radiation Scheme and Its Application to the Urban Surface Warming Potential

    Science.gov (United States)

    Aoyagi, Toshinori; Takahashi, Shunji

    2012-02-01

    To investigate how a three-dimensional structure such as an urban canyon can affect urban surface warming, we developed an urban multilayer radiation scheme. The complete consideration of multiple scattering of shortwave and longwave radiation using the radiosity method is an important feature of the present scheme. A brief description of this scheme is presented, followed by evaluations that compare its results with observations of the effective albedo and radiative temperature for urban blocks. Next, we calculate the urban surface warming potential (USWP), defined as the difference between the daily mean radiative temperature of urban surfaces (which are assumed to be black bodies), including their canyon effects and the daily mean temperature of a flat surface with the same material properties, under a radiative equilibrium state. Assuming standard material properties (albedo and emissivity of 0.4 and 0.9, respectively), we studied the sensitivity of the USWP to various aspect ratios of building heights to road widths. The results show that the temporally-averaged surface temperature of an urban area can be higher than that of a flat surface. In addition, we determined the overestimation of the effective temperature of urban surfaces induced by the overestimation of the radiation distribution to the walls when one uses a single-layer scheme for urban block arrays that have a low sky-view factor less than around 0.5.

  20. Guided selective deposition of nanoparticles by tuning of the surface potential

    Science.gov (United States)

    Eklöf, J.; Stolaś, A.; Herzberg, M.; Pekkari, A.; Tebikachew, B.; Gschneidtner, T.; Lara-Avila, S.; Hassenkam, T.; Moth-Poulsen, K.

    2017-07-01

    Guided deposition of nanoparticles onto different substrates is of great importance for a variety of applications such as biosensing, targeted cancer therapy, anti-bacterial coatings and single molecular electronics. It is therefore important to gain an understanding of what parameters are involved in the deposition of nanoparticles. In this work we have deposited 60 nm, negatively charged, citrate stabilized gold nanoparticles onto microstructures consisting of six different materials, (vanadium (V), silicon dioxide (SiO2), gold (Au), aluminum (Al), copper (Cu) and nickel (Ni)). The samples have then been investigated by scanning electron microscopy to extract the particle density. The surface potential was calculated from the measured surface charge density maps measured by atomic force microscopy while the samples were submerged in a KCl water solution. These values were compared with literature values of the isoelectric points (IEP) of different oxides formed on the metals in an ambient environment. According to measurements, Al had the highest surface potential followed by Ni and Cu. The same trend was observed for the nanoparticle densities. No particles were found on V, SiO2 and Au. The literature values of the IEP showed a different trend compared to the surface potential measurements concluding that IEP is not a reliable parameter for the prediction of NP deposition. Contribution to the Focus Issue Self-assemblies of Inorganic and Organic Nanomaterials edited by Marie-Paule Pileni.

  1. Potential fields on the ventricular surface of the exposed dog heart during normal excitation.

    Science.gov (United States)

    Arisi, G; Macchi, E; Baruffi, S; Spaggiari, S; Taccardi, B

    1983-06-01

    We studied the normal spread of excitation on the anterior and posterior ventricular surface of open-chest dogs by recording unipolar electrograms from an array of 1124 electrodes spaced 2 mm apart. The array had the shape of the ventricular surface of the heart. The electrograms were processed by a computer and displayed as epicardial equipotential maps at 1-msec intervals. Isochrone maps also were drawn. Several new features of epicardial potential fields were identified: (1) a high number of breakthrough points; (2) the topography, apparent widths, velocities of the wavefronts and the related potential drop; (3) the topography of positive potential peaks in relation to the wavefronts. Fifteen to 24 breakthrough points were located on the anterior, and 10 to 13 on the posterior ventricular surface. Some were in previously described locations and many others in new locations. Specifically, 3 to 5 breakthrough points appeared close to the atrioventricular groove on the anterior right ventricle and 2 to 4 on the posterior heart aspect; these basal breakthrough points appeared when a large portion of ventricular surface was still unexcited. Due to the presence of numerous breakthrough points on the anterior and posterior aspect of the heart which had not previously been described, the spread of excitation on the ventricular surface was "mosaic-like," with activation wavefronts spreading in all directions, rather than radially from the two breakthrough points, as traditionally described. The positive potential peaks which lay ahead of the expanding wavefronts moved along preferential directions which were probably related to the myocardial fiber direction.

  2. Zeta-potential data reliability of gold nanoparticle biomolecular conjugates and its application in sensitive quantification of surface absorbed protein.

    Science.gov (United States)

    Wang, Wenjie; Ding, Xiaofan; Xu, Qing; Wang, Jing; Wang, Lei; Lou, Xinhui

    2016-12-01

    Zeta potentials (ZP) of gold nanoparticle bioconjugates (AuNP-bios) provide important information on surface charge that is critical for many applications including drug delivery, biosensing, and cell imaging. The ZP measurements (ZPMs) are conducted under an alternative electrical field at a high frequency under laser irradiation, which may strongly affect the status of surface coating of AuNP-bios and generate unreliable data. In this study, we systemically evaluated the ZP data reliability (ZPDR) of citrate-, thiolated single stranded DNA-, and protein-coated AuNPs mainly according to the consistence of ZPs in the repeated ZPMs and the changes of the hydrodynamic size before and after the ZPMs. We found that the ZPDR was highly dependent on both buffer conditions and surface modifications. Overall, the higher ionic strength of the buffer and the lower affinity of surface bounders were related with the worse ZPDR. The ZPDR of citrate-coated AuNP was good in water, but bad in 10mM phosphate buffer (PB), showing substantially decrease of the absolute ZP values after each measurement, probably due to the electrical field facilitated adsorption of negatively charged phosphate ions on AuNPs. The significant desorption of DNAs from AuNP was observed in the PB containing medium concentration of NaCl, but not in PB. The excellent ZPDR of bovine serum albumin (BSA)-coated AuNP was observed at high salt concentrations and low surface coverage, enabling ZPM as an ultra-sensitive tool for protein quantification on the surface of AuNPs with a single molecule resolution. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Critical insight into the influence of the potential energy surface on fission dynamics

    International Nuclear Information System (INIS)

    Mazurek, K.; Schmitt, C.; Wieleczko, J. P.; Ademard, G.; Nadtochy, P. N.

    2011-01-01

    The present work is dedicated to a careful investigation of the influence of the potential energy surface on the fission process. The time evolution of nuclei at high excitation energy and angular momentum is studied by means of three-dimensional Langevin calculations performed for two different parametrizations of the macroscopic potential: the Finite Range Liquid Drop Model (FRLDM) and the Lublin-Strasbourg Drop (LSD) prescription. Depending on the mass of the system, the topology of the potential throughout the deformation space of interest in fission is observed to noticeably differ within these two approaches, due to the treatment of curvature effects. When utilized in the dynamical calculation as the driving potential, the FRLDM and LSD models yield similar results in the heavy-mass region, whereas the predictions can be strongly dependent on the Potential Energy Surface (PES) for medium-mass nuclei. In particular, the mass, charge, and total kinetic energy distributions of the fission fragments are found to be narrower with the LSD prescription. The influence of critical model parameters on our findings is carefully investigated. The present study sheds light on the experimental conditions and signatures well suited for constraining the parametrization of the macroscopic potential. Its implication regarding the interpretation of available experimental data is briefly discussed.

  4. Two-dimensional potential and charge distributions of positive surface streamer

    International Nuclear Information System (INIS)

    Tanaka, Daiki; Matsuoka, Shigeyasu; Kumada, Akiko; Hidaka, Kunihiko

    2009-01-01

    Information on the potential and the field profile along a surface discharge is required for quantitatively discussing and clarifying the propagation mechanism. The sensing technique with a Pockels crystal has been developed for directly measuring the potential and electric field distribution on a dielectric material. In this paper, the Pockels sensing system consists of a pulse laser and a CCD camera for measuring the instantaneous two-dimensional potential distribution on a 25.4 mm square area with a 50 μm sampling pitch. The temporal resolution is 3.2 ns which is determined by the pulse width of the laser emission. The transient change in the potential distribution of a positive surface streamer propagating in atmospheric air is measured with this system. The electric field and the charge distributions are also calculated from the measured potential profile. The propagating direction component of the electric field near the tip of the propagating streamer reaches 3 kV mm -1 . When the streamer stops, the potential distribution along a streamer forms an almost linear profile with the distance from the electrode, and its gradient is about 0.5 kV mm -1 .

  5. Potential energy surfaces for N = Z, 20Ne-112Ba nuclei

    International Nuclear Information System (INIS)

    Mehta, M.S.; Gupta, Raj K.; Jha, T.K.; Patra, S.K.

    2004-01-01

    We have calculated the potential energy surfaces for N = Z, 20 Ne- 112 Ba nuclei in an axially deformed relativistic mean field approach. A quadratic constraint scheme is applied to determine the complete energy surface for a wide range of the quadrupole deformation. The NL3, NL-RAl and TM1 parameter sets are used. The phenomenon of (multiple) shape coexistence is studied and the calculated ground and excited state binding energies, quadrupole deformation parameters and root mean square (rms) charge radii are compared with the available experimental data and other theoretical predictions. (author)

  6. Surface-active biopolymers from marine bacteria for potential biotechnological applications

    Directory of Open Access Journals (Sweden)

    Karina Sałek

    2016-03-01

    Full Text Available Surface-active agents are amphiphilic chemicals that are used in almost every sector of modern industry, the bulk of which are produced by organo-chemical synthesis. Those produced from biological sources (biosurfactants and bioemulsifiers, however, have gained increasing interest in recent years due to their wide structural and functional diversity, lower toxicities and high biodegradability, compared to their chemically-synthesised counterparts. This review aims to present a general overview on surface-active agents, including their classification, where new types of these biomolecules may lay awaiting discovery, and some of the main bottlenecks for their industrial-scale production. In particular, the marine environment is highlighted as a largely untapped source for discovering new types of surface-active agents. Marine bacteria, especially those living associated with micro-algae (eukaryotic phytoplankton, are a highly promising source of polymeric surface-active agents with potential biotechnological applications. The high uronic acids content of these macromolecules has been linked to conferring them with amphiphilic qualities, and their high structural diversity and polyanionic nature endows them with the potential to exhibit a wide range of functional diversity. Production yields (e.g. by fermentation for most microbial surface-active agents have often been too low to meet the volume demands of industry, and this principally remains as the most important bottleneck for their further commercial development. However, new developments in recombinant and synthetic biology approaches can offer significant promise to alleviate this bottleneck. This review highlights a particular biotope in the marine environment that offers promise for discovering novel surface-active biomolecules, and gives a general overview on specific areas that researchers and the industry could focus work towards increasing the production yields of microbial surface

  7. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

    Science.gov (United States)

    Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

    2012-11-13

    The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

  8. Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units.

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R W; Fenley, Andrew T; Gordon, John C; Feng, Wu-chun; Onufriev, Alexey V

    2010-06-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson-Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multi-scale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. Copyright (c) 2010 Elsevier Inc. All rights reserved.

  9. Accelerating Electrostatic Surface Potential Calculation with Multiscale Approximation on Graphics Processing Units

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R. W.; Fenley, Andrew T.; Gordon, John C.; Feng, Wu-chun; Onufriev, Alexey V.

    2010-01-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multiscale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. PMID:20452792

  10. A theoretical study on the effect of piezoelectric charges on the surface potential and surface depletion region of ZnO nanowires

    International Nuclear Information System (INIS)

    Purahmad, Mohsen; Stroscio, Michael A; Dutta, Mitra

    2013-01-01

    The electrostatic potential and depletion width in piezoelectric semiconductor nanowires are derived by considering a non-depleted region and a surface depleted region and solving the Poisson equation. By determining the piezoelectric-induced charge density, in terms of equivalent density of charges, the effect of piezoelectric charges on the surface depletion region and the distributed electric potential in nanowire have been investigated. The numerical results demonstrate that the ZnO NWs with a smaller radius have a larger surface depletion region which results in a stronger surface potential and depletion region perturbation by induced piezoelectric charges. (paper)

  11. Energy and Momentum Relaxation Times of 2D Electrons Due to Near Surface Deformation Potential Scattering

    Science.gov (United States)

    Pipa, Viktor; Vasko, Fedor; Mitin, Vladimir

    1997-03-01

    The low temperature energy and momentum relaxation rates of 2D electron gas placed near the free or clamped surface of a semi-infinit sample are calculated. To describe the electron-acoustic phonon interaction with allowance of the surface effect the method of elasticity theory Green functions was used. This method allows to take into account the reflection of acoustic waves from the surface and related mutual conversion of LA and TA waves. It is shown that the strength of the deformation potential scattering at low temperatures substantially depends on the mechanical conditions at the surface: relaxation rates are suppressed for the free surface while for the rigid one the rates are enhanced. The dependence of the conductivity on the distance between the 2D layer and the surface is discussed. The effect is most pronounced in the range of temperatures 2 sl pF < T < (2 hbar s_l)/d, where pF is the Fermi momentum, sl is the velocity of LA waves, d is the width of the quantum well.

  12. LUNAR SURFACE AND DUST GRAIN POTENTIALS DURING THE EARTH’S MAGNETOSPHERE CROSSING

    Energy Technology Data Exchange (ETDEWEB)

    Vaverka, J.; Richterová, I.; Pavlu, J.; Šafránková, J.; Němeček, Z., E-mail: jana.safrankova@mff.cuni.cz [Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University in Prague, V Holešovičkách 2, 180 00 Prague (Czech Republic)

    2016-07-10

    Interaction between the lunar surface and the solar UV radiation and surrounding plasma environment leads to its charging by different processes like photoemission, collection of charged particles, or secondary electron emission (SEE). Whereas the photoemission depends only on the angle between the surface and direction to the Sun and varies only slowly, plasma parameters can change rapidly as the Moon orbits around the Earth. This paper presents numerical simulations of one Moon pass through the magnetospheric tail including the real plasma parameters measured by THEMIS as an input. The calculations are concentrated on different charges of the lunar surface itself and a dust grain lifted above this surface. Our estimations show that (1) the SEE leads to a positive charging of parts of the lunar surface even in the magnetosphere, where a high negative potential is expected; (2) the SEE is generally more important for isolated dust grains than for the lunar surface covered by these grains; and (3) the time constant of charging of dust grains depends on their diameter being of the order of hours for sub-micrometer grains. In view of these results, we discuss the conditions under which and the areas where a levitation of the lifted dust grains could be observed.

  13. Bohm potential effect on the propagation of electrostatic surface wave in semi-bounded quantum plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Myoung-Jae [Department of Physics, Hanyang University, Seoul 04763 (Korea, Republic of); Research Institute for Natural Sciences, Hanyang University, Seoul 04763 (Korea, Republic of); Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr [Department of Applied Physics and Department of Bionanotechnology, Hanyang University, Ansan, Kyunggi-Do 15588 (Korea, Republic of); Department of Electrical and Computer Engineering, MC 0407, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0407 (United States)

    2017-02-12

    High frequency electrostatic wave propagation in a dense and semi-bounded electron quantum plasma is investigated with consideration of the Bohm potential. The dispersion relation for the surface mode of quantum plasma is derived and numerically analyzed. We found that the quantum effect enhances the frequency of the wave especially in the high wave number regime. However, the frequency of surface wave is found to be always lower than that of the bulk wave for the same quantum wave number. The group velocity of the surface wave for various quantum wave number is also obtained. - Highlights: • High frequency electrostatic wave propagation is investigated in a dense semi-bounded quantum plasma. • The dispersion relation for the surface mode of quantum plasma is derived and numerically analyzed. • The quantum effect enhances the frequency of the wave especially in the high wave number regime. • The frequency of surface wave is found to be always lower than that of the bulk wave. • The group velocity of the surface wave for various quantum wave number is also obtained.

  14. Potential energy surfaces for alkali plus noble gas pairs: a systematic comparison

    Science.gov (United States)

    Blank, L. Aaron; Kedziora, Gary S.; Weeks, David E.

    2010-02-01

    Optically Pumped Alkali Lasers (OPAL) involve interactions of alkali atoms with a buffer gas typically consisting of a noble gas together with C2H4. Line broadening mechanisms are of particular interest because they can be used to match a broad optical pumping source with relatively narrow alkali absorption spectra. To better understand the line broadening processes at work in OPAL systems we focus on the noble gas collisional partners. A matrix of potential energy surfaces (PES) has been generated at the multi-configurational self consistent field (MCSCF) level for M + Ng, where M=Li, Na, K, Rb, Cs and Ng=He, Ne, Ar. The PES include the X2Σ ground state surface and the A2II, B2Σ excited state surfaces. In addition to the MCSCF surfaces, PES for Li+He have been calculated at the multi-reference singles and doubles configuration interaction (MRSDCI) level with spin-orbit splitting effects included. These surfaces provide a way to check the qualitative applicability of the MCSCF calculations. They also exhibit the avoided crossing between the B2Σ and A2II1/2 surfaces that is partially responsible for collision induced relaxation from the 2P3/2 to the 2P1/2 atomic levels.

  15. Decreased response inhibition to sad faces during explicit and implicit tasks in females with depression: Evidence from an event-related potential study.

    Science.gov (United States)

    Yu, Fengqiong; Zhou, Xiaoqing; Qing, Wu; Li, Dan; Li, Jing; Chen, Xingui; Ji, Gongjun; Dong, Yi; Luo, Yuejia; Zhu, Chunyan; Wang, Kai

    2017-01-30

    The present study aimed to investigate neural substrates of response inhibition to sad faces across explicit and implicit tasks in depressed female patients. Event-related potentials were obtained while participants performed modified explicit and implicit emotional go/no-go tasks. Compared to controls, depressed patients showed decreased discrimination accuracy and amplitudes of original and nogo-go difference waves at the P3 interval in response inhibition to sad faces during explicit and implicit tasks. P3 difference wave were positively correlated with discrimination accuracy and were independent of clinical assessment. The activation of right dorsal prefrontal cortex was larger for the implicit than for the explicit task in sad condition in health controls, but was similar for the two tasks in depressed patients. The present study indicated that selectively impairment in response inhibition to sad faces in depressed female patients occurred at the behavior inhibition stage across implicit and explicit tasks and may be a trait-like marker of depression. Longitudinal studies are required to determine whether decreased response inhibition to sad faces increases the risk for future depressive episodes so that appropriate treatment can be administered to patients. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  16. Chrysophanol-induced cell death (necrosis) in human lung cancer A549 cells is mediated through increasing reactive oxygen species and decreasing the level of mitochondrial membrane potential.

    Science.gov (United States)

    Ni, Chien-Hang; Yu, Chun-Shu; Lu, Hsu-Feng; Yang, Jai-Sing; Huang, Hui-Ying; Chen, Po-Yuan; Wu, Shin-Hwar; Ip, Siu-Wan; Chiang, Su-Yin; Lin, Jaung-Geng; Chung, Jing-Gung

    2014-05-01

    Chrysophanol (1,8-dihydroxy-3-methylanthraquinone) is one of the anthraquinone compounds, and it has been shown to induce cell death in different types of cancer cells. The effects of chrysophanol on human lung cancer cell death have not been well studied. The purpose of this study is to examine chrysophanol-induced cytotoxic effects and also to investigate such influences that involved apoptosis or necrosis in A549 human lung cancer cells in vitro. Our results indicated that chrysophanol decreased the viable A549 cells in a dose- and time-dependent manner. Chrysophanol also promoted the release of reactive oxygen species (ROS) and Ca(2+) and decreased the levels of mitochondria membrane potential (ΔΨm ) and adenosine triphosphate in A549 cells. Furthermore, chrysophanol triggered DNA damage by using Comet assay and DAPI staining. Importantly, chrysophanol only stimulated the cytocheome c release, but it did not activate other apoptosis-associated protein levels including caspase-3, caspase-8, Apaf-1, and AIF. In conclusion, human lung cancer A549 cells treated with chrysophanol exhibited a cellular pattern associated with necrotic cell death and not apoptosis in vitro. © 2012 Wiley Periodicals, Inc. Environ Toxicol 29: 740-749, 2014. Copyright © 2012 Wiley Periodicals, Inc., a Wiley company.

  17. Decreased zinc in the development and progression of malignancy: an important common relationship and potential for prevention and treatment of carcinomas

    Science.gov (United States)

    Costello, Leslie C.; Franklin, Renty B.

    2016-01-01

    Introduction Efficacious chemotherapy does not exist for treatment or prevention of prostate, liver, and pancreatic carcinomas, and some other cancers that exhibit decreased zinc in malignancy. Zinc treatment offers a potential solution; but its support has been deterred by adverse bias. Areas covered 1. The clinical and experimental evidence for the common ZIP transporter/Zn down regulation in these cancers. 2. The evidence for a zinc approach to prevent and/or treat these carcinomas. 3. The issues that introduce bias against support for the zinc approach. Expert opinion ZIP/Zn downregulation is a clinically established common event in prostate, hepatocellular and pancreatic cancers. 2. Compelling evidence supports the plausibility that a zinc treatment regimen will prevent development of malignancy and termination of progressing malignancy in these cancers; and likely other carcinomas that exhibit decreased zinc. 3. Scientifically-unfounded issues that oppose this ZIP/Zn relationship have introduced bias against support for research and funding of a zinc treatment approach. 4. The clinically-established and supporting experimental evidence provide the scientific credibility that should dictate the support for research and funding of a zinc approach for the treatment and possible prevention of these cancers. 5. This is in the best interest of the medical community and the public-at-large. PMID:27885880

  18. Topology of the Adiabatic Potential Energy Surfaces for theResonance States of the Water Anion

    Energy Technology Data Exchange (ETDEWEB)

    Haxton, Daniel J.; Rescigno, Thomas N.; McCurdy, C. William

    2005-04-15

    The potential energy surfaces corresponding to the long-lived fixed-nuclei electron scattering resonances of H{sub 2}O relevant to the dissociative electron attachment process are examined using a combination of ab initio scattering and bound-state calculations. These surfaces have a rich topology, characterized by three main features: a conical intersection between the {sup 2}A{sub 1} and {sup 2}B{sub 2} Feshbach resonance states; charge-transfer behavior in the OH ({sup 2}{Pi}) + H{sup -} asymptote of the {sup 2}B{sub 1} and {sup 2}A{sub 1} resonances; and an inherent double-valuedness of the surface for the {sup 2}B{sub 2} state the C{sub 2v} geometry, arising from a branch-point degeneracy with a {sup 2}B{sub 2} shape resonance. In total, eight individual seams of degeneracy among these resonances are located.

  19. Electrical potential-assisted DNA hybridization. How to mitigate electrostatics for surface DNA hybridization.

    Science.gov (United States)

    Tymoczko, Jakub; Schuhmann, Wolfgang; Gebala, Magdalena

    2014-12-24

    Surface-confined DNA hybridization reactions are sensitive to the number and identity of DNA capture probes and experimental conditions such as the nature and the ionic strength of the electrolyte solution. When the surface probe density is high or the concentration of bulk ions is much lower than the concentration of ions within the DNA layer, hybridization is significantly slowed down or does not proceed at all. However, high-density DNA monolayers are attractive for designing high-sensitivity DNA sensors. Thus, circumventing sluggish DNA hybridization on such interfaces allows a high surface concentration of target DNA and improved signal/noise ratio. We present potential-assisted hybridization as a strategy in which an external voltage is applied to the ssDNA-modified interface during the hybridization process. Results show that a significant enhancement of hybridization can be achieved using this approach.

  20. Metrological Aspects of Surface Topographies Produced by Different Machining Operations Regarding Their Potential Functionality

    Directory of Open Access Journals (Sweden)

    Żak Krzysztof

    2017-06-01

    Full Text Available This paper presents a comprehensive methodology for measuring and characterizing the surface topographies on machined steel parts produced by precision machining operations. The performed case studies concern a wide spectrum of topographic features of surfaces with different geometrical structures but the same values of the arithmetic mean height Sa. The tested machining operations included hard turning operations performed with CBN tools, grinding operations with Al2O3 ceramic and CBN wheels and superfinish using ceramic stones. As a result, several characteristic surface textures with the Sa roughness parameter value of about 0.2 μm were thoroughly characterized and compared regarding their potential functional capabilities. Apart from the standard 2D and 3D roughness parameters, the fractal, motif and frequency parameters were taken in the consideration.

  1. Potentialities of some surface characterization techniques for the development of titanium biomedical alloys

    Directory of Open Access Journals (Sweden)

    P.S. Vanzillotta

    2004-09-01

    Full Text Available Bone formation around a metallic implant is a complex process that involves micro- and nanometric interactions. Several surface treatments, including coatings were developed in order to obtain faster osseointegration. To understand the role of these surface treatments on bone formation it is necessary to choose adequate characterization techniques. Among them, we have selected electron microscopy, profilometry, atomic force microscopy (AFM and X-ray photoelectron spectroscopy (XPS to describe them briefly. Examples of the potentialities of these techniques on the characterization of titanium for biomedical applications were also presented and discussed. Unfortunately more than one technique is usually necessary to describe conveniently the topography (scanning electron microsocopy, profilometry and/or AFM and the chemical state (XPS of the external layer of the material surface. The employment of the techniques above described can be useful especially for the development of new materials or products.

  2. Self-Consistent Approach to Global Charge Neutrality in Electrokinetics: A Surface Potential Trap Model

    Directory of Open Access Journals (Sweden)

    Li Wan

    2014-03-01

    Full Text Available In this work, we treat the Poisson-Nernst-Planck (PNP equations as the basis for a consistent framework of the electrokinetic effects. The static limit of the PNP equations is shown to be the charge-conserving Poisson-Boltzmann (CCPB equation, with guaranteed charge neutrality within the computational domain. We propose a surface potential trap model that attributes an energy cost to the interfacial charge dissociation. In conjunction with the CCPB, the surface potential trap can cause a surface-specific adsorbed charge layer σ. By defining a chemical potential μ that arises from the charge neutrality constraint, a reformulated CCPB can be reduced to the form of the Poisson-Boltzmann equation, whose prediction of the Debye screening layer profile is in excellent agreement with that of the Poisson-Boltzmann equation when the channel width is much larger than the Debye length. However, important differences emerge when the channel width is small, so the Debye screening layers from the opposite sides of the channel overlap with each other. In particular, the theory automatically yields a variation of σ that is generally known as the “charge regulation” behavior, attendant with predictions of force variation as a function of nanoscale separation between two charged surfaces that are in good agreement with the experiments, with no adjustable or additional parameters. We give a generalized definition of the ζ potential that reflects the strength of the electrokinetic effect; its variations with the concentration of surface-specific and surface-nonspecific salt ions are shown to be in good agreement with the experiments. To delineate the behavior of the electro-osmotic (EO effect, the coupled PNP and Navier-Stokes equations are solved numerically under an applied electric field tangential to the fluid-solid interface. The EO effect is shown to exhibit an intrinsic time dependence that is noninertial in its origin. Under a step-function applied

  3. Stair-Step Particle Flux Spectra on the Lunar Surface: Evidence for Nonmonotonic Potentials?

    Science.gov (United States)

    Collier, Michael R.; Newheart, Anastasia; Poppe, Andrew R.; Hills, H. Kent; Farrell, William M.

    2016-01-01

    We present examples of unusual "stair-step" differential flux spectra observed by the Apollo 14 Suprathermal Ion Detector Experiment on the lunar dayside surface in Earth's magnetotail. These spectra exhibit a relatively constant differential flux below some cutoff energy and then drop off precipitously, by about an order of magnitude or more, at higher energies. We propose that these spectra result from photoions accelerated on the lunar dayside by nonmonotonic potentials (i.e.,potentials that do not decay to zero monotonically) and present a model for the expected differential flux. The energy of the cutoff and the magnitude of the differential flux are related to the properties of the local space environment and are consistent with the observed flux spectra. If this interpretation is correct, these surface-based ion observations provide a unique perspective that both complements and enhances the conclusions obtained by remote-sensing orbiter observations on the Moon's exospheric and electrostatic properties.

  4. Surface potential on gold nanodisc arrays fabricated on silicon under light irradiation

    Science.gov (United States)

    Ezaki, Tomotarou; Matsutani, Akihiro; Nishioka, Kunio; Shoji, Dai; Sato, Mina; Okamoto, Takayuki; Isobe, Toshihiro; Nakajima, Akira; Matsushita, Sachiko

    2018-06-01

    This paper proposes Kelvin probe force microscopy (KFM) as a new measurement method of plasmon phenomenon. The surface potential of two arrays, namely, a monomeric array and a tetrameric array, of gold nanodiscs (600 nm diameter) on a silicon substrate fabricated by electron beam lithography was investigated by KFM with the view point of irradiation light wavelength change. In terms of the value of the surface potential, contrasting behaviour, a negative shift in the monomeric disc array and a positive shift in the tetrameric disc array, was observed by light irradiation. This interesting behaviour is thought to be related to a difference in localised plasmons caused by the disc arrangement and was investigated from various viewpoints, including Rayleigh anomalies. Finally, this paper reveals that KFM is powerful not only to investigate the plasmonic behaviour but also to predict the electron transportation.

  5. Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters

    Directory of Open Access Journals (Sweden)

    Vitaly V. Chaban

    2016-06-01

    Full Text Available Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden–Fletcher–Goldfarb–Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au20 nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au18Ag2 and Au15Ag5 were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported dataset motivates to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.

  6. Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters.

    Science.gov (United States)

    Chaban, Vitaly V

    2016-06-01

    Locating global minimum of certain atomistic ensemble is known to be a highly challenging and resource consuming task. This dataset represents joint usage of the semi-empirical PM7 Hamiltonian, Broyden-Fletcher-Goldfarb-Shanno algorithm and basin hopping scheme to navigate a potential energy surface. The Au20 nanocluster was used for calibration as its global minimum structure is well-known. Furthermore, Au18Ag2 and Au15Ag5 were simulated for illustration of the algorithm performance. The work shows encouraging results and, particularly, underlines proper accuracy of PM7 as applied to this type of heavy metal systems. The reported dataset motivates to use the benchmarked method for studying potential energy surfaces of manifold systems and locate their global-minimum atomistic configurations.

  7. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

    Directory of Open Access Journals (Sweden)

    Ashraf Khademzadeh

    2014-01-01

    Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

  8. Modification of transition's factor in the compact surface-potential-based MOSFET model

    Directory of Open Access Journals (Sweden)

    Kevkić Tijana

    2016-01-01

    Full Text Available The modification of an important transition's factor which enables continual behavior of the surface potential in entire useful range of MOSFET operation is presented. The various modifications have been made in order to obtain an accurate and computationally efficient compact MOSFET model. The best results have been achieved by introducing the generalized logistic function (GL in fitting of considered factor. The smoothness and speed of the transition of the surface potential from the depletion to the strong inversion region can be controlled in this way. The results of the explicit model with this GL functional form for transition's factor have been verified extensively with the numerical data. A great agreement was found for a wide range of substrate doping and oxide thickness. Moreover, the proposed approach can be also applied on the case where quantum mechanical effects play important role in inversion mode.

  9. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

    International Nuclear Information System (INIS)

    Osborn, David L.

    2017-01-01

    Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low temperature combustion and the oxidation of volatile organic compounds in earth’s atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization make characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, while master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

  10. Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry

    Science.gov (United States)

    Osborn, David L.

    2017-05-01

    Chemical reactions occurring on a potential energy surface with multiple wells are ubiquitous in low-temperature combustion and in the oxidation of volatile organic compounds in Earth's atmosphere. The rich variety of structural isomerizations that compete with collisional stabilization makes characterizing such complex-forming reactions challenging. This review describes recent experimental and theoretical advances that deliver increasingly complete views of their reaction mechanisms. New methods for creating reactive intermediates coupled with multiplexed measurements provide many experimental observables simultaneously. Automated methods to explore potential energy surfaces can uncover hidden reactive pathways, and master equation methods enable a holistic treatment of both sequential and well-skipping pathways. Our ability to probe and understand nonequilibrium effects and reaction sequences is increasing. These advances provide the fundamental science base for predictive models of combustion and the atmosphere that are crucial to address global challenges.

  11. Dynamical behavior of the wave packets on adiabatic potential surfaces observed by femtosecond luminescence spectroscopy

    International Nuclear Information System (INIS)

    Suemoto, Tohru; Nakajima, Makoto; Matsuoka, Taira; Yasukawa, Keizo; Koyama, Takeshi

    2007-01-01

    The wave packet dynamics on adiabatic potential surfaces studied by means of time-resolved luminescence spectroscopy is reviewed and the advantages of this method are discussed. In quasi-one-dimensional bromine-bridged platinum complexes, a movie representing the time evolution of the wave packet motion and shape was constructed. A two-dimensional Lissajous-like motion of the wave packet was suggested in the same material at low temperature. In F-centers in KI, evidence for tunneling of the wave packet between the adjacent adiabatic potential surfaces was found. Selective observation of the wave packet motion on the excited state was demonstrated for F-centers in KBr and compared with the results from pump-and-probe experiments in literature

  12. Exploring a potential energy surface by machine learning for characterizing atomic transport

    Science.gov (United States)

    Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

    2018-03-01

    We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

  13. Physisorbed H{sub 2}@Cu(100) surface: Potential and spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, Eddy; Houriez, Céline; Mitrushchenkov, Alexander O.; Guitou, Marie; Chambaud, Gilberte, E-mail: gilberte.chambaud@univ-mlv.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi-Echelle, UMR 8208 CNRS, 5 Boulevard Descartes, Champs sur Marne, F-77454 Marne-la-Vallée (France)

    2015-02-07

    Using an embedding approach, a 2-D potential energy function has been calculated to describe the physisorption interaction of H{sub 2} with a Cu(100) surface. For this purpose, a cluster model of the system calculated with highly correlated wavefunctions is combined with a periodic Density-Functional-Theory method using van der Waals-DF2 functional. Rotational and vibrational energy levels of physisorbed H{sub 2}, as well as D{sub 2} and HD, are calculated using the 2D embedding corrected potential energy function. The calculated transitions are in a very good agreement with Electron-Energy-Loss-Spectroscopy observations.

  14. Comparative Genomics of Mycoplasma bovis Strains Reveals That Decreased Virulence with Increasing Passages Might Correlate with Potential Virulence-Related Factors

    Directory of Open Access Journals (Sweden)

    Muhammad A. Rasheed

    2017-05-01

    Full Text Available Mycoplasma bovis is an important cause of bovine respiratory disease worldwide. To understand its virulence mechanisms, we sequenced three attenuated M. bovis strains, P115, P150, and P180, which were passaged in vitro 115, 150, and 180 times, respectively, and exhibited progressively decreasing virulence. Comparative genomics was performed among the wild-type M. bovis HB0801 (P1 strain and the P115, P150, and P180 strains, and one 14.2-kb deleted region covering 14 genes was detected in the passaged strains. Additionally, 46 non-sense single-nucleotide polymorphisms and indels were detected, which confirmed that more passages result in more mutations. A subsequent collective bioinformatics analysis of paralogs, metabolic pathways, protein-protein interactions, secretory proteins, functionally conserved domains, and virulence-related factors identified 11 genes that likely contributed to the increased attenuation in the passaged strains. These genes encode ascorbate-specific phosphotransferase system enzyme IIB and IIA components, enolase, L-lactate dehydrogenase, pyruvate kinase, glycerol, and multiple sugar ATP-binding cassette transporters, ATP binding proteins, NADH dehydrogenase, phosphate acetyltransferase, transketolase, and a variable surface protein. Fifteen genes were shown to be enriched in 15 metabolic pathways, and they included the aforementioned genes encoding pyruvate kinase, transketolase, enolase, and L-lactate dehydrogenase. Hydrogen peroxide (H2O2 production in M. bovis strains representing seven passages from P1 to P180 decreased progressively with increasing numbers of passages and increased attenuation. However, eight mutants specific to eight individual genes within the 14.2-kb deleted region did not exhibit altered H2O2 production. These results enrich the M. bovis genomics database, and they increase our understanding of the mechanisms underlying M. bovis virulence.

  15. Identifying potential surface water sampling sites for emerging chemical pollutants in Gauteng Province, South Africa

    OpenAIRE

    Petersen, F; Dabrowski, JM; Forbes, PBC

    2017-01-01

    Emerging chemical pollutants (ECPs) are defined as new chemicals which do not have a regulatory status, but which may have an adverse effect on human health and the environment. The occurrence and concentrations of ECPs in South African water bodies are largely unknown, so monitoring is required in order to determine the potential threat that these ECPs may pose. Relevant surface water sampling sites in the Gauteng Province of South Africa were identified utilising a geographic information sy...

  16. Directed transport by surface chemical potential gradients for enhancing analyte collection in nanoscale sensors.

    Science.gov (United States)

    Sitt, Amit; Hess, Henry

    2015-05-13

    Nanoscale detectors hold great promise for single molecule detection and the analysis of small volumes of dilute samples. However, the probability of an analyte reaching the nanosensor in a dilute solution is extremely low due to the sensor's small size. Here, we examine the use of a chemical potential gradient along a surface to accelerate analyte capture by nanoscale sensors. Utilizing a simple model for transport induced by surface binding energy gradients, we study the effect of the gradient on the efficiency of collecting nanoparticles and single and double stranded DNA. The results indicate that chemical potential gradients along a surface can lead to an acceleration of analyte capture by several orders of magnitude compared to direct collection from the solution. The improvement in collection is limited to a relatively narrow window of gradient slopes, and its extent strongly depends on the size of the gradient patch. Our model allows the optimization of gradient layouts and sheds light on the fundamental characteristics of chemical potential gradient induced transport.

  17. Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

  18. Effects of PV Module Soiling on Glass Surface Resistance and Potential-Induced Degradation: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Hacke, Peter; Burton, Patrick; Hendrickson, Alex; Spartaru, Sergiu; Glick, Stephen; Terwilliger, Kent

    2015-12-03

    The sheet resistance of three soil types (Arizona road dust, soot, and sea salt) on glass were measured by the transmission line method as a function of relative humidity (RH) between 39% and 95% at 60 degrees C. Sea salt yielded a 3.5 order of magnitude decrease in resistance on the glass surface when the RH was increased over this RH range. Arizona road dust showed reduced sheet resistance at lower RH, but with less humidity sensitivity over the range tested. The soot sample did not show significant resistivity change compared to the unsoiled control. Photovoltaic modules with sea salt on their faces were step-stressed between 25% and 95% RH at 60 degrees C applying -1000 V bias to the active cell circuit. Leakage current from the cell circuit to ground ranged between two and ten times higher than that of the unsoiled controls. Degradation rate of modules with salt on the surface increased with increasing RH and time.

  19. The sign, magnitude and potential drivers of change in surface water extent in Canadian tundra

    Science.gov (United States)

    Carroll, Mark L.; Loboda, Tatiana V.

    2018-04-01

    The accelerated rate of warming in the Arctic has considerable implications for all components of ecosystem functioning in the High Northern Latitudes. Changes to hydrological cycle in the Arctic are particularly complex as the observed and projected warming directly impacts permafrost and leads to variable responses in surface water extent which is currently poorly characterized at the regional scale. In this study we take advantage of the 30 plus years of medium resolution (30 m) Landsat data to quantify the spatial patterns of change in the extent of water bodies in the Arctic tundra in Nunavut, Canada. Our results show a divergent pattern of change—growing surface water extent in the north-west and shrinking in the south-east—which is not a function of the overall distribution of surface water in the region. The observed changes cannot be explained by latitudinal stratification, nor is it explained by available temperature and precipitation records. However, the sign of change appears to be consistent within the boundaries of individual watersheds defined by the Canada National Hydro Network based on the random forest analysis. Using land cover maps as a proxy for ecological function we were able to link shrinking tundra water bodies to substrates with shallow soil layers (i.e. bedrock and barren landscapes) with a moderate correlation (R 2 = 0.46, p evaporation as an important driver of surface water decrease in these cases.

  20. CONSTRAINING THE NFW POTENTIAL WITH OBSERVATIONS AND MODELING OF LOW SURFACE BRIGHTNESS GALAXY VELOCITY FIELDS

    International Nuclear Information System (INIS)

    Kuzio de Naray, Rachel; McGaugh, Stacy S.; Mihos, J. Christopher

    2009-01-01

    We model the Navarro-Frenk-White (NFW) potential to determine if, and under what conditions, the NFW halo appears consistent with the observed velocity fields of low surface brightness (LSB) galaxies. We present mock DensePak Integral Field Unit (IFU) velocity fields and rotation curves of axisymmetric and nonaxisymmetric potentials that are well matched to the spatial resolution and velocity range of our sample galaxies. We find that the DensePak IFU can accurately reconstruct the velocity field produced by an axisymmetric NFW potential and that a tilted-ring fitting program can successfully recover the corresponding NFW rotation curve. We also find that nonaxisymmetric potentials with fixed axis ratios change only the normalization of the mock velocity fields and rotation curves and not their shape. The shape of the modeled NFW rotation curves does not reproduce the data: these potentials are unable to simultaneously bring the mock data at both small and large radii into agreement with observations. Indeed, to match the slow rise of LSB galaxy rotation curves, a specific viewing angle of the nonaxisymmetric potential is required. For each of the simulated LSB galaxies, the observer's line of sight must be along the minor axis of the potential, an arrangement that is inconsistent with a random distribution of halo orientations on the sky.

  1. Kaguya observations of the lunar wake in the terrestrial foreshock: Surface potential change by bow-shock reflected ions

    Science.gov (United States)

    Nishino, Masaki N.; Harada, Yuki; Saito, Yoshifumi; Tsunakawa, Hideo; Takahashi, Futoshi; Yokota, Shoichiro; Matsushima, Masaki; Shibuya, Hidetoshi; Shimizu, Hisayoshi

    2017-09-01

    There forms a tenuous region called the wake behind the Moon in the solar wind, and plasma entry/refilling into the wake is a fundamental problem of the lunar plasma science. High-energy ions and electrons in the foreshock of the Earth's magnetosphere were detected at the lunar surface in the Apollo era, but their effects on the lunar night-side environment have never been studied. Here we show the first observation of bow-shock reflected protons by Kaguya (SELENE) spacecraft in orbit around the Moon, confirming that solar wind plasma reflected at the terrestrial bow shock can easily access the deepest lunar wake when the Moon stays in the foreshock (We name this mechanism 'type-3 entry'). In a continuous type-3 event, low-energy electron beams from the lunar night-side surface are not obvious even though the spacecraft location is magnetically connected to the lunar surface. On the other hand, in an intermittent type-3 entry event, the kinetic energy of upward-going field-aligned electron beams decreases from ∼ 80 eV to ∼ 20 eV or electron beams disappear as the bow-shock reflected ions come accompanied by enhanced downward electrons. According to theoretical treatment based on electric current balance at the lunar surface including secondary electron emission by incident electron and ion impact, we deduce that incident ions would be accompanied by a few to several times higher flux of an incident electron flux, which well fits observed downward fluxes. We conclude that impact by the bow-shock reflected ions and electrons raises the electrostatic potential of the lunar night-side surface.

  2. Propranolol decreases retention of fear memory by modulating the stability of surface glutamate receptor GluA1 subunits in the lateral amygdala.

    Science.gov (United States)

    Zhou, Jun; Luo, Yi; Zhang, Jie-Ting; Li, Ming-Xing; Wang, Can-Ming; Guan, Xin-Lei; Wu, Peng-Fei; Hu, Zhuang-Li; Jin, You; Ni, Lan; Wang, Fang; Chen, Jian-Guo

    2015-11-01

    Posttraumatic stress disorder (PTSD) is a mental disorder with enhanced retention of fear memory and has profound impact on quality of life for millions of people worldwide. The β-adrenoceptor antagonist propranolol has been used in preclinical and clinical studies for the treatment of PTSD, but the mechanisms underlying its potential efficacy on fear memory retention remain to be elucidated. We investigated the action of propranolol on the retention of conditioned fear memory, the surface expression of glutamate receptor GluA1 subunits of AMPA receptors and synaptic adaptation in the lateral amygdala (LA) of rats. Propranolol attenuated reactivation-induced strengthening of fear retention while reducing enhanced surface expression of GluA1 subunits and restoring the impaired long-term depression in LA. These effects of propranolol were mediated by antagonizing reactivation-induced enhancement of adrenergic signalling, which activates PKA and calcium/calmodulin-dependent protein kinase II and then regulates the trafficking of AMPA receptors via phosphorylation of GluA1 subunits at the C-terminus. Both i.p. injection and intra-amygdala infusion of propranolol attenuated reactivation-induced enhancement of fear retention. Reactivation strengthens fear retention by increasing the level of noradrenaline and promotes the surface expression of GluA1 subunits and the excitatory synaptic transmission in LA. These findings uncover one mechanism underlying the efficiency of propranolol on retention of fear memories and suggest that β-adrenoceptor antagonists, which act centrally, may be more suitable for the treatment of PTSD. © 2015 The British Pharmacological Society.

  3. Potential of water surface-floating microalgae for biodiesel production: Floating-biomass and lipid productivities.

    Science.gov (United States)

    Muto, Masaki; Nojima, Daisuke; Yue, Liang; Kanehara, Hideyuki; Naruse, Hideaki; Ujiro, Asuka; Yoshino, Tomoko; Matsunaga, Tadashi; Tanaka, Tsuyoshi

    2017-03-01

    Microalgae have been accepted as a promising feedstock for biodiesel production owing to their capability of converting solar energy into lipids through photosynthesis. However, the high capital and operating costs, and high energy consumption, are hampering commercialization of microalgal biodiesel. In this study, the surface-floating microalga, strain AVFF007 (tentatively identified as Botryosphaerella sudetica), which naturally forms a biofilm on surfaces, was characterized for use in biodiesel production. The biofilm could be conveniently harvested from the surface of the water by adsorbing onto a polyethylene film. The lipid productivity of strain AVFF007 was 46.3 mg/L/day, allowing direct comparison to lipid productivities of other microalgal species. The moisture content of the surface-floating biomass was 86.0 ± 1.2%, which was much lower than that of the biomass harvested using centrifugation. These results reveal the potential of this surface-floating microalgal species as a biodiesel producer, employing a novel biomass harvesting and dewatering strategy. Copyright © 2016 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

  4. Surface modification of zinc oxide nanorods for potential applications in organic materials

    International Nuclear Information System (INIS)

    Zhang Lei; Zhong Min; Ge Hongliang

    2011-01-01

    A facile and simple modification method towards changing surface property of ZnO nanorods from a hydrophilic one to a hydrophobic one have been developed by refluxing precursor in three-necked flask. Comparing with the other modifiers discussed in the paper, NDZ-311w titanate coupling agent was selected as the best one not only because of the good lipophilic modification effect, but also for its multifunctional groups could play a crucial part in further composite with organic materials. Moreover, transmission electron microscopy (TEM), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR), respectively, were used to evaluate the morphology, structure and combinative way before and after surface modification. The TEM result showed, after modifying process, there was a thin layer capping on the surface of ZnO nanorods which could be considered as NDZ-311w titanate coupling agent. Through the structure analysis by XRD, it was found that the surface modification had not substantially altered crystalline structure. Besides, the FT-IR test proved that NDZ-311w titanate coupling agent was rather covalently bonded to the surface of ZnO nanorods than physically capping. More practically speaking, the NDZ-311w titanate coupling agent modified ZnO nanorods have much more potential applications in organic materials than unmodified ones.

  5. Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.

    Science.gov (United States)

    Ge, Zhenpeng; Wang, Yi

    2017-04-20

    Molecular dynamics simulations of nanoparticles (NPs) are increasingly used to study their interactions with various biological macromolecules. Such simulations generally require detailed knowledge of the surface composition of the NP under investigation. Even for some well-characterized nanoparticles, however, this knowledge is not always available. An example is nanodiamond, a nanoscale diamond particle with surface dominated by oxygen-containing functional groups. In this work, we explore using the harmonic restraint method developed by Venable et al., to estimate the surface charge density (σ) of nanodiamonds. Based on the Gouy-Chapman theory, we convert the experimentally determined zeta potential of a nanodiamond to an effective charge density (σ eff ), and then use the latter to estimate σ via molecular dynamics simulations. Through scanning a series of nanodiamond models, we show that the above method provides a straightforward protocol to determine the surface charge density of relatively large (> ∼100 nm) NPs. Overall, our results suggest that despite certain limitation, the above protocol can be readily employed to guide the model construction for MD simulations, which is particularly useful when only limited experimental information on the NP surface composition is available to a modeler.

  6. Beyond Massive MIMO: The Potential of Data Transmission With Large Intelligent Surfaces

    Science.gov (United States)

    Hu, Sha; Rusek, Fredrik; Edfors, Ove

    2018-05-01

    In this paper, we consider the potential of data-transmission in a system with a massive number of radiating and sensing elements, thought of as a contiguous surface of electromagnetically active material. We refer to this as a large intelligent surface (LIS). The "LIS" is a newly proposed concept, which conceptually goes beyond contemporary massive MIMO technology, that arises from our vision of a future where man-made structures are electronically active with integrated electronics and wireless communication making the entire environment "intelligent". We consider capacities of single-antenna autonomous terminals communicating to the LIS where the entire surface is used as a receiving antenna array. Under the condition that the surface-area is sufficiently large, the received signal after a matched-filtering (MF) operation can be closely approximated by a sinc-function-like intersymbol interference (ISI) channel. We analyze the capacity per square meter (m^2) deployed surface, \\hat{C}, that is achievable for a fixed transmit power per volume-unit, \\hat{P}. Moreover, we also show that the number of independent signal dimensions per m deployed surface is 2/\\lambda for one-dimensional terminal-deployment, and \\pi/\\lambda^2 per m^2 for two and three dimensional terminal-deployments. Lastly, we consider implementations of the LIS in the form of a grid of conventional antenna elements and show that, the sampling lattice that minimizes the surface-area of the LIS and simultaneously obtains one signal space dimension for every spent antenna is the hexagonal lattice. We extensively discuss the design of the state-of-the-art low-complexity channel shortening (CS) demodulator for data-transmission with the LIS.

  7. A Method for Decreasing the Amount of the Drug Remaining on the Surfaces of the Mortar and Pestle after Grinding Small Amount of Tablets.

    Science.gov (United States)

    Kawakami, Miki; Kitada, Rika; Kurita, Takuro; Tokumura, Tadakazu

    2017-01-01

    The aim of the present study was to develop a method for grinding tablets with a mortar and pestle while reducing drug loss because grinding tablets is known to be associated with reductions in tablet weight and loss of the active drug. Seven kinds of tablets were subjected to grinding. The proportion (%) of the amount of the active drug in the powder remaining on the surfaces of the mortar and pestle relative to the total amount of the drug recovered (the recovery percent) was calculated. The recovery percent of the 7 kinds of tablets ranged from 17.2-35.9%, and the tablets' recovery percent decreased as the tablet weight increased. When the grinding was performed with 1 g of lactose monohydrate or 1 g of D-mannitol moistened with water, the recovery percent of the tablets decreased to 2.6-9.9% and 3.8-9.9%, respectively. The effects of the weight of lactose monohydrate on the recovery percent of Allegra ® 60 mg tablets were examined. It was found that at least 0.6 g of lactose monohydrate was required to have a sufficient effect on drug recovery. Therefore, additives that have stronger effects at lower amounts were sought. As a result, calcium monohydrogen phosphate was found to have the strongest effect on drug recovery. The addition of 0.4 g calcium monohydrogen phosphate resulted in the recovery percent of 5.1%, which was significantly lower than that of 15.0% observed after the addition of 0.4 g lactose monohydrate, and lower than the 6.8% of 1 g lactose monohydrate.

  8. Proper construction of ab initio global potential surfaces with accurate long-range interactions

    International Nuclear Information System (INIS)

    Ho, Tak-San; Rabitz, Herschel

    2000-01-01

    An efficient procedure based on the reproducing kernel Hilbert space interpolation method is presented for constructing intermolecular potential energy surfaces (PES) using not only calculated ab initio data but also a priori information on long-range interactions. Explicitly, use of the reciprocal power reproducing kernel on the semiinfinite interval [0,∞) yields a set of exact linear relations between dispersion (multipolar) coefficients and PES data points at finite internuclear separations. Consequently, given a combined set of ab initio data and the values of dispersion (multipolar) coefficients, the potential interpolation problem subject to long-range interaction constraints can be solved to render globally smooth, asymptotically accurate ab initio potential energy surfaces. Very good results have been obtained for the one-dimensional He-He potential curve and the two-dimensional Ne-CO PES. The construction of the Ne-CO PES was facilitated by invoking a new reproducing kernel for the angular coordinate based on the optimally stable and shape-preserving Bernstein basis functions. (c) 2000 American Institute of Physics

  9. Nano surface engineering of Mn 2 O 3 for potential light-harvesting application

    KAUST Repository

    Kar, Prasenjit; Sardar, Samim; Ghosh, Srabanti; Parida, Manas R.; Liu, Bo; Mohammed, Omar F.; Lemmens, Peter; Pal, Samir Kumar

    2015-01-01

    Manganese oxides are well known applied materials including their use as efficient catalysts for various environmental applications. Multiple oxidation states and their change due to various experimental conditions are concluded to be responsible for their multifaceted functionality. Here we demonstrate that the interaction of a small organic ligand with one of the oxide varieties induces completely new optical properties and functionalities (photocatalysis). We have synthesized Mn2O3 microspheres via a hydrothermal route and characterized them using scanning electron microscopy (SEM), X-ray diffraction (XRD) and elemental mapping (EDAX). When the microspheres are allowed to interact with the biologically important small ligand citrate, nanometer-sized surface functionalized Mn2O3 (NPs) are formed. Raman and Fourier transformed infrared spectroscopy confirm the covalent attachment of the citrate ligand to the dangling bond of Mn at the material surface. While cyclic voltammetry (CV) and X-ray photoelectron spectroscopy (XPS) analysis confirm multiple surface charge states after the citrate functionalization of the Mn2O3 NPs, new optical properties of the surface engineered nanomaterials in terms of absorption and emission emerge consequently. The engineered material offers a novel photocatalytic functionality to the model water contaminant methylene blue (MB). The effect of doping other metal ions including Fe3+ and Cu2+ on the optical and catalytic properties is also investigated. In order to prepare a prototype for potential environmental application of water decontamination, we have synthesized and duly functionalized the material on the extended surface of a stainless steel metal mesh (size 2 cm × 1.5 cm, pore size 150 μm × 200 μm). We demonstrate that the functionalized mesh always works as a "physical" filter of suspended particulates. However, it works as a "chemical" filter (photocatalyst) for the potential water soluble contaminant (MB) in the presence

  10. Characterizing water-metal interfaces and machine learning potential energy surfaces

    Science.gov (United States)

    Ryczko, Kevin

    In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

  11. Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

    DEFF Research Database (Denmark)

    Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

    2012-01-01

    to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

  12. Pasta made from durum wheat semolina fermented with selected lactobacilli as a tool for a potential decrease of the gluten intolerance.

    Science.gov (United States)

    di Cagno, Raffaella; de Angelis, Maria; Alfonsi, Giuditta; de Vincenzi, Massimo; Silano, Marco; Vincentini, Olimpia; Gobbetti, Marco

    2005-06-01

    A pool of selected lactic acid bacteria was used to ferment durum wheat semolina under liquid conditions. After fermentation, the dough was freeze-dried, mixed with buckwheat flour at a ratio of 3:7, and used to produce the "fusilli" type Italian pasta. Pasta without prefermentation was used as the control. Ingredients and pastas were characterized for compositional analysis. As shown by two-dimensional electrophoresis, 92 of the 130 durum wheat gliadin spots were hydrolyzed almost totally during fermentation by lactic acid bacteria. Mass spectrometry matrix-assisted laser desorption/ionization time-of-flight and reversed phase high-performance liquid chromatography analyses confirmed the hydrolysis of gliadins. As shown by immunological analysis by R5-Western blot, the concentration of gluten decreased from 6280 ppm in the control pasta to 1045 ppm in the pasta fermented with lactic acid bacteria. Gliadins were extracted from fermented and nonfermented durum wheat dough semolina and used to produce a peptic-tryptic (PT) digest for in vitro agglutination tests on cells of human origin. The whole PT digests did not cause agglutination. Affinity chromatography on Sepharose-6-B mannan column separated the PT digests in three fractions. Fraction C showed agglutination activity. The minimal agglutinating activity of fraction C from the PT digest of fermented durum wheat semolina was ca. 80 times higher than that of durum wheat semolina. Pasta was subjected to sensory analysis: The scores for stickiness and firmness were slightly lower than those found for the pasta control. Odor and flavor did not differ between the two types of pasta. These results showed that a pasta biotechnology that uses a prefermentation of durum wheat semolina by selected lactic acid bacteria and tolerated buckwheat flour could be considered as a novel tool to potentially decrease gluten intolerance and the risk of gluten contamination in gluten-free products.

  13. Stomatal closure of Pelargonium × hortorum in response to soil water deficit is associated with decreased leaf water potential only under rapid soil drying.

    Science.gov (United States)

    Boyle, Richard K A; McAinsh, Martin; Dodd, Ian C

    2016-01-01

    Soil water deficits applied at different rates and for different durations can decrease both stomatal conductance (gs ) and leaf water potential (Ψleaf ). Understanding the physiological mechanisms regulating these responses is important in sustainable irrigation scheduling. Glasshouse-grown, containerized Pelargonium × hortorum BullsEye plants were irrigated either daily at various fractions of plant evapotranspiration (100, 75 and 50% ET) for 20 days or irrigation was withheld for 4 days. Xylem sap was collected and gs and Ψleaf were measured on days 15 and 20, and on days 16-19 for the respective treatments. Xylem sap pH and NO3 (-) and Ca(2+) concentrations did not differ between irrigation treatments. Xylem abscisic acid (ABA) concentrations ([ABA]xyl ) increased within 24 h of irrigation being withheld whilst gs and Ψleaf decreased. Supplying irrigation at a fraction of daily ET produced a similar relationship between [ABA]xyl and gs , but did not change Ψleaf . Treatment differences occurred independently of whether Ψleaf was measured in whole leaves with a pressure chamber, or in the lamina with a thermocouple psychrometer. Plants that were irrigated daily showed lower [ABA]xyl than plants from which irrigation was withheld, even at comparable soil moisture content. This implies that regular re-watering attenuates ABA signaling due to maintenance of soil moisture in the upper soil levels. Crucially, detached leaves supplied with synthetic ABA showed a similar relationship between [ABA]xyl and gs as intact plants, suggesting that stomatal closure of P. hortorum in response to soil water deficit is primarily an ABA-induced response, independent of changes in Ψleaf . © 2015 Scandinavian Plant Physiology Society.

  14. Surface potential measurement on contact resistance of amorphous-InGaZnO thin film transistors by Kelvin probe force microscopy

    Science.gov (United States)

    Han, Zhiheng; Xu, Guangwei; Wang, Wei; Lu, Congyan; Lu, Nianduan; Ji, Zhuoyu; Li, Ling; Liu, Ming

    2016-07-01

    Contact resistance plays an important role in amorphous InGaZnO (a-IGZO) thin film transistors (TFTs). In this paper, the surface potential distributions along the channel have been measured by using Kelvin probe force microscopy (KPFM) on operating a-IGZO TFTs, and sharp potential drops at the edges of source and drain were observed. The source and drain contact resistances can be extracted by dividing sharp potential drops with the corresponding drain to source current. It is found that the contact resistances could not be neglected compared with the whole channel resistances in the a-IGZO TFT, and the contact resistances decrease remarkably with increasing gate biased voltage. Our results suggest that the contact resistances can be controlled by tuning the gate biased voltage. Moreover, a transition from gradual channel approximation to space charge region was observed through the surface potential map directly when TFT operating from linear regime to saturation regime.

  15. Potential effects of groundwater and surface water contamination in an urban area, Qus City, Upper Egypt

    Science.gov (United States)

    Abdalla, Fathy; Khalil, Ramadan

    2018-05-01

    The potential effects of anthropogenic activities, in particular, unsafe sewage disposal practices, on shallow groundwater in an unconfined aquifer and on surface water were evaluated within an urban area by the use of hydrogeological, hydrochemical, and bacteriological analyses. Physicochemical and bacteriological data was obtained from forty-five sampling points based on33 groundwater samples from variable depths and 12 surface water samples. The pollution sources are related to raw sewage and wastewater discharges, agricultural runoff, and wastewater from the nearby Paper Factory. Out of the 33 groundwater samples studied, 17 had significant concentrations of NO3-, Cl- and SO42-, and high bacteria counts. Most of the water samples from the wells contained high Fe, Mn, Pb, Zn, Cd, and Cr. The majority of surface water samples presented high NO3- concentrations and high bacteria counts. A scatter plot of HCO3- versus Ca indicates that 58% of the surface water samples fall within the extreme contamination zone, while the others are within the mixing zone; whereas 94% of groundwater samples showed evidence of mixing between groundwater and wastewater. The bacteriological assessment showed that all measured surface and groundwater samples contained Escherichia coli and total coliform bacteria. A risk map delineated four classes of contamination, namely, those sampling points with high (39.3%), moderate (36.3%), low (13.3%), and very low (11.1%) levels of contamination. Most of the highest pollution points were in the middle part of the urban area, which suffers from unmanaged sewage and industrial effluents. Overall, the results demonstrate that surface and groundwater in Qus City are at high risk of contamination by wastewater since the water table is shallow and there is a lack of a formal sanitation network infrastructure. The product risk map is a useful tool for prioritizing zones that require immediate mitigation and monitoring.

  16. Acetone n-radical cation internal rotation spectrum: The torsional potential surface

    International Nuclear Information System (INIS)

    Shea, Dana A.; Goodman, Lionel; White, Michael G.

    2000-01-01

    The one color REMPI and two color ZEKE-PFI spectra of acetone-d 3 have been recorded. The 3p x Rydberg state of acetone-d 3 lies at 59 362.3 cm-1 and both of the torsional modes are visible in this spectrum. The antigearing Rydberg (a 2 ) mode, v 12 * , has a frequency of 62.5 cm-1, while the previously unobserved gearing (b 1 ) mode, v 17 * , is found at 119.1 cm-1. An ionization potential of 78 299.6 cm-1 for acetone-d 3 has been measured. In acetone-d 3 n-radical cation ground state, the fundamentals of both of the torsional modes have been observed, v 12 + at 51.0 cm-1 and v 17 + at 110.4 cm-1, while the first overtone of v 12 + has been measured at 122.4 cm-1. Deuterium shifts show that v 12 + behaves like a local C 3v rotor, but that v 17 + is canonical. Combining this data with that for acetone-d 0 and aacetone-d 6 has allowed us to fit the observed frequencies to a torsional potential energy surface based on an ab initio C 2v cation ground state geometry. This potential energy surface allows for prediction of the v 17 vibration in acetone-d 0 and acetone-d 6 . The barrier to synchronous rotation is higher in the cation ground state than in the neutral ground state, but significantly lower than in the 3s Rydberg state. The 3p x Rydberg and cation ground state potential energy surfaces are found to be very similar to each other, strongly supporting the contention that the 3p x Rydberg state has C 2v geometry and is a good model for the ion core. The altered 3s Rydberg state potential surface suggests this state has significant valence character. (c) 2000 American Institute of Physics

  17. NOx Direct Decomposition: Potentially Enhanced Thermodynamics and Kinetics on Chemically Modified Ferroelectric Surfaces

    Science.gov (United States)

    Kakekhani, Arvin; Ismail-Beigi, Sohrab

    2014-03-01

    NOx are regulated pollutants produced during automotive combustion. As part of an effort to design catalysts for NOx decomposition that operate in oxygen rich environment and permit greater fuel efficiency, we study chemistry of NOx on (001) ferroelectric surfaces. Changing the polarization at such surfaces modifies electronic properties and leads to switchable surface chemistry. Using first principles theory, our previous work has shown that addition of catalytic RuO2 monolayer on ferroelectric PbTiO3 surface makes direct decomposition of NO thermodynamically favorable for one polarization. Furthermore, the usual problem of blockage of catalytic sites by strong oxygen binding is overcome by flipping polarization that helps desorb the oxygen. We describe a thermodynamic cycle for direct NO decomposition followed by desorption of N2 and O2. We provide energy barriers and transition states for key steps of the cycle as well as describing their dependence on polarization direction. We end by pointing out how a switchable order parameter of substrate,in this case ferroelectric polarization, allows us to break away from some standard compromises for catalyst design(e.g. the Sabatier principle). This enlarges the set of potentially catalytic metals. Primary support from Toyota Motor Engineering and Manufacturing, North America, Inc.

  18. A bHLH gene from Tamarix hispida improves abiotic stress tolerance by enhancing osmotic potential and decreasing reactive oxygen species accumulation.

    Science.gov (United States)

    Ji, Xiaoyu; Nie, Xianguang; Liu, Yujia; Zheng, Lei; Zhao, Huimin; Zhang, Bing; Huo, Lin; Wang, Yucheng

    2016-02-01

    Basic helix-loop-helix (bHLH) leucine-zipper transcription factors play important roles in abiotic stress responses. However, their specific roles in abiotic stress tolerance are not fully known. Here, we functionally characterized a bHLH gene, ThbHLH1, from Tamarix hispida in abiotic stress tolerance. ThbHLH1 specifically binds to G-box motif with the sequence of 'CACGTG'. Transiently transfected T. hispida plantlets with transiently overexpressed ThbHLH1 and RNAi-silenced ThbHLH1 were generated for gain- and loss-of-function analysis. Transgenic Arabidopsis thaliana lines overexpressing ThbHLH1 were generated to confirm the gain- and loss-of-function analysis. Overexpression of ThbHLH1 significantly elevates glycine betaine and proline levels, increases Ca(2+) concentration and enhances peroxidase (POD) and superoxide dismutase (SOD) activities to decrease reactive oxygen species (ROS) accumulation. Additionally, ThbHLH1 regulates the expression of the genes including P5CS, BADH, CaM, POD and SOD, to activate the above physiological changes, and also induces the expression of stress tolerance-related genes LEAs and HSPs. These data suggest that ThbHLH1 induces the expression of stress tolerance-related genes to improve abiotic stress tolerance by increasing osmotic potential, improving ROS scavenging capability and enhancing second messenger in stress signaling cascades. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  19. Feeling powerless: Locus of control as a potential target for supportive care interventions to increase quality of life and decrease anxiety in ovarian cancer patients.

    Science.gov (United States)

    Brown, Alaina J; Sun, Charlotte C; Urbauer, Diana L; Bodurka, Diane C; Thaker, Premal H; Ramondetta, Lois M

    2015-08-01

    To evaluate if an individual's locus of control (LOC) predicts various quality of life (QOL) and mental well-being measures. To identify targets that might enhance the overall spiritual well-being and QOL of ovarian cancer patients. Multi-site analysis of women with newly diagnosed stages II-IV ovarian, primary peritoneal or fallopian tube cancer. Patients completed the following surveys: Locus of Control Scale (LOC), Functional Assessment of Chronic Illness Therapy-Ovarian (FACT-O), Functional Assessment of Chronic Illness Therapy-Spiritual (FACIT-Sp), Edmonton Symptom Assessment score (ESAS), Hospital Anxiety Depression Scale (HADS), Templer's Death Anxiety Scale (DAS), and Herth Hope Index (HHI). Regression models were created to examine the effect of LOC upon QOL, symptoms, and other measures of mental well-being. These models adjusted for the effect of site of care, race, and partnership status as potential confounders. This study enrolled 104 patients from three separate treatment facilities. After adjusting for site, race and partnership status, higher levels of external LOC predicted decreased QOL (FACT-O) (pcontrol over her situation may improve QOL and overall mental well-being. Copyright © 2015. Published by Elsevier Inc.

  20. Phosphocreatine recovery overshoot after high intensity exercise in human skeletal muscle is associated with extensive muscle acidification and a significant decrease in phosphorylation potential.

    Science.gov (United States)

    Zoladz, Jerzy A; Korzeniewski, Bernard; Kulinowski, Piotr; Zapart-Bukowska, Justyna; Majerczak, Joanna; Jasiński, Andrzej

    2010-09-01

    The phosphocreatine (PCr) recovery overshoot in skeletal muscle is a transient increase of PCr concentration above the resting level after termination of exercise. In the present study [PCr], [ATP], [P(i)] and pH were measured in calf muscle during rest, during plantar flexion exercise until exhaustion and recovery, using the (31)P NMR spectroscopy. A significantly greater acidification of muscle cells and significantly lower phosphorylation potential (DeltaG (ATP)) at the end of exercise was encountered in the group of subjects that evidenced the [PCr] overshoot as well as [ADP] and [P(i)] undershoots than in the group that did not. We postulate that the role of the PCr overshoot-related transiently elevated [ATP]/[ADP(free)] ratio is to activate different processes (including protein synthesis) that participate in repairing numerous damages of the muscle cells caused by intensive exercise-induced stressing factors, such as extensive muscle acidification, a significant decrease in DeltaG (ATP), an elevated level of reactive oxygen species or mechanical disturbances.

  1. Decrease of Na, K-ATPase Electrogenic Contribution and Resting Membrane Potential of Rat Soleus after 3 Days of Hindlimb Unloading

    Science.gov (United States)

    Krivoi, I. I.; Kravtsova, V. V.; Drabkina, T. M.; Prokofiev, A. V.; Nikolsky, E. E.; Shenkman, B. S.

    2008-06-01

    The Na,K-ATPase activity is critically important for excitability, electrogenesis and contractility of skeletal muscle expressing ? and ? isoforms of the enzyme [6, 9]. It is well known that disuse induced by hindlimb unloading (HU) leads to progressive atrophy of skeletal muscle; the muscle undergoes a number of dramatic remodeling events. In particular, changes in ion channel expression in response to muscle unweighting were observed [1, 8]. Decrease of resting membrane potential (RMP), electrogenic contribution of Na,K-ATPase and membrane resistance during 7-28 days of HU was shown [8, 10]. The intrinsic mechanisms involved in the process have not been revealed until present. At the same time, the understanding of these mechanisms could be crucial for the disclosing the mechanisms underlying the resting Ca2+ accumulation in the cytoplasm of the unloaded muscle [3, 7]. In the present study, the effect of early (3 days) HU-induced disuse of slow-twitch soleus muscle on membrane electrogenesis as well as on electrogenic contribution of Na,K-ATPase isoforms was investigated.

  2. The decreased influence of overall treatment time on the response of human breast tumor xenografts following prolongation of the potential doubling time (T{sub pot})

    Energy Technology Data Exchange (ETDEWEB)

    Sarkaria, Jann N; Fowler, John F; Lindstrom, Mary J; Jordan, V Craig; Mulcahy, R Timothy

    1995-02-15

    Purpose: Repopulation during fractionated radiotherapy has been postulated to result in a significant loss in local control in rapidly proliferating tumors. Clinical data suggest that accelerated fractionation schedules can overcome the influence of repopulation by limiting the overall treatment time. Unfortunately, accelerated therapy frequently leads to increased acute reactions, which may become dose limiting. An alternative to accelerated fractionation would be to decrease the rate of repopulation during therapy. To test the potential efficacy of this alternative, we examined the effect of reducing tumor proliferation rate on the response of MCF-7 human breast carcinoma xenografts treated with a short vs. a long course of fractionated therapy. To reduce the proliferation rate, we deprived nude mice transplanted with MCF-7 xenografts of the growth-stimulating hormone estradiol (E{sub 2}). We have previously reported that E{sub 2} deprivation increases the potential doubling time (T{sub pot}) for MCF-7 xenografts from a mean of 2.6 days to 5.3 days (p < 0.001). Methods and Materials: E{sub 2}-stimulated and E{sub 2}-deprived MCF-7 breast carcinoma xenografts were clamped hypoxically and irradiated with four fractions of 5 Gy each, using either a short (3-day) or long (9-day) treatment course. E{sub 2} stimulation was restored in all animals at the completion of irradiation. Radiation response was determined by regrowth time and regrowth delay of the irradiated tumors as compared to unirradiated controls. Results: Prolongation of therapy in rapidly proliferating, E{sub 2}-stimulated tumors (T{sub pot} {approx} 2.6 days) resulted in a significant decrease in regrowth time in two identical experiments. With results pooled for analysis, the regrowth times for the short and long treatments were 62 and 32 days, respectively (combined p < 0.001). The shorter regrowth times suggest that there was less overall tumor damage with the longer fractionated radiotherapy course

  3. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  4. Surface modification of β-Type titanium alloy by electrochemical potential pulse polarization

    International Nuclear Information System (INIS)

    Fujimoto, Shinji; Raman, Vedarajan; Tsuchiya, Hiroaki

    2009-01-01

    In the present work, we report the formation of a porous oxide/hydroxide surface layer on the Ti-29Nb-13Ta-4.6Zr (TNTZ) alloy achieved by the combination of an alkali immersion and a potential pulse polarisation process. The alkali treatment has been employed for pure titanium to produce amorphous and porous layer prior to hydroxyapatite (HAp) growth. But, in the case of TNTZ, immersion in 5M NaOH at the open circuit potential (OCP) at 60 deg. C for 24 hours, did not yield any uniform layer, instead a thick deposited layer with highly cracked one. The cracks were attributed to the growth of a tantalum enriched particulate. In order to avoid the crack formation, the electrochemical behaviour of the alloy and the pure alloying elements (Ti, Nb, Ta and Zr) was investigated to produce a uniform surface with the application of a square wave modulated potential pulse polarization, leading to the formation of a relatively uniform porous layer on the alloy.

  5. Surface modification of {beta}-Type titanium alloy by electrochemical potential pulse polarization

    Energy Technology Data Exchange (ETDEWEB)

    Fujimoto, Shinji; Raman, Vedarajan; Tsuchiya, Hiroaki [Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871 (Japan)], E-mail: fujimoto@mat.eng.osaka-u.ac.jp

    2009-05-01

    In the present work, we report the formation of a porous oxide/hydroxide surface layer on the Ti-29Nb-13Ta-4.6Zr (TNTZ) alloy achieved by the combination of an alkali immersion and a potential pulse polarisation process. The alkali treatment has been employed for pure titanium to produce amorphous and porous layer prior to hydroxyapatite (HAp) growth. But, in the case of TNTZ, immersion in 5M NaOH at the open circuit potential (OCP) at 60 deg. C for 24 hours, did not yield any uniform layer, instead a thick deposited layer with highly cracked one. The cracks were attributed to the growth of a tantalum enriched particulate. In order to avoid the crack formation, the electrochemical behaviour of the alloy and the pure alloying elements (Ti, Nb, Ta and Zr) was investigated to produce a uniform surface with the application of a square wave modulated potential pulse polarization, leading to the formation of a relatively uniform porous layer on the alloy.

  6. Determination of Surface Potential and Electrical Double-Layer Structure at the Aqueous Electrolyte-Nanoparticle Interface

    Directory of Open Access Journals (Sweden)

    Matthew A. Brown

    2016-01-01

    Full Text Available The structure of the electrical double layer has been debated for well over a century, since it mediates colloidal interactions, regulates surface structure, controls reactivity, sets capacitance, and represents the central element of electrochemical supercapacitors. The surface potential of such surfaces generally exceeds the electrokinetic potential, often substantially. Traditionally, a Stern layer of nonspecifically adsorbed ions has been invoked to rationalize the difference between these two potentials; however, the inability to directly measure the surface potential of dispersed systems has rendered quantitative measurements of the Stern layer potential, and other quantities associated with the outer Helmholtz plane, impossible. Here, we use x-ray photoelectron spectroscopy from a liquid microjet to measure the absolute surface potentials of silica nanoparticles dispersed in aqueous electrolytes. We quantitatively determine the impact of specific cations (Li^{+}, Na^{+}, K^{+}, and Cs^{+} in chloride electrolytes on the surface potential, the location of the shear plane, and the capacitance of the Stern layer. We find that the magnitude of the surface potential increases linearly with the hydrated-cation radius. Interpreting our data using the simplest assumptions and most straightforward understanding of Gouy-Chapman-Stern theory reveals a Stern layer whose thickness corresponds to a single layer of water molecules hydrating the silica surface, plus the radius of the hydrated cation. These results subject electrical double-layer theories to direct and falsifiable tests to reveal a physically intuitive and quantitatively verified picture of the Stern layer that is consistent across multiple electrolytes and solution conditions.

  7. Determination of Surface Potential and Electrical Double-Layer Structure at the Aqueous Electrolyte-Nanoparticle Interface

    Science.gov (United States)

    Brown, Matthew A.; Abbas, Zareen; Kleibert, Armin; Green, Richard G.; Goel, Alok; May, Sylvio; Squires, Todd M.

    2016-01-01

    The structure of the electrical double layer has been debated for well over a century, since it mediates colloidal interactions, regulates surface structure, controls reactivity, sets capacitance, and represents the central element of electrochemical supercapacitors. The surface potential of such surfaces generally exceeds the electrokinetic potential, often substantially. Traditionally, a Stern layer of nonspecifically adsorbed ions has been invoked to rationalize the difference between these two potentials; however, the inability to directly measure the surface potential of dispersed systems has rendered quantitative measurements of the Stern layer potential, and other quantities associated with the outer Helmholtz plane, impossible. Here, we use x-ray photoelectron spectroscopy from a liquid microjet to measure the absolute surface potentials of silica nanoparticles dispersed in aqueous electrolytes. We quantitatively determine the impact of specific cations (Li+ , Na+ , K+ , and Cs+ ) in chloride electrolytes on the surface potential, the location of the shear plane, and the capacitance of the Stern layer. We find that the magnitude of the surface potential increases linearly with the hydrated-cation radius. Interpreting our data using the simplest assumptions and most straightforward understanding of Gouy-Chapman-Stern theory reveals a Stern layer whose thickness corresponds to a single layer of water molecules hydrating the silica surface, plus the radius of the hydrated cation. These results subject electrical double-layer theories to direct and falsifiable tests to reveal a physically intuitive and quantitatively verified picture of the Stern layer that is consistent across multiple electrolytes and solution conditions.

  8. Surface Electrical Potentials of Root Cell Plasma Membranes: Implications for Ion Interactions, Rhizotoxicity, and Uptake

    Directory of Open Access Journals (Sweden)

    Yi-Min Wang

    2014-12-01

    Full Text Available Many crop plants are exposed to heavy metals and other metals that may intoxicate the crop plants themselves or consumers of the plants. The rhizotoxicity of heavy metals is influenced strongly by the root cell plasma membrane (PM surface’s electrical potential (ψ0. The usually negative ψ0 is created by negatively charged constituents of the PM. Cations in the rooting medium are attracted to the PM surface and anions are repelled. Addition of ameliorating cations (e.g., Ca2+ and Mg2+ to the rooting medium reduces the effectiveness of cationic toxicants (e.g., Cu2+ and Pb2+ and increases the effectiveness of anionic toxicants (e.g., SeO42− and H2AsO4−. Root growth responses to ions are better correlated with ion activities at PM surfaces ({IZ}0 than with activities in the bulk-phase medium ({IZ}b (IZ denotes an ion with charge Z. Therefore, electrostatic effects play a role in heavy metal toxicity that may exceed the role of site-specific competition between toxicants and ameliorants. Furthermore, ψ0 controls the transport of ions across the PM by influencing both {IZ}0 and the electrical potential difference across the PM from the outer surface to the inner surface (Em,surf. Em,surf is a component of the driving force for ion fluxes across the PM and controls ion-channel voltage gating. Incorporation of {IZ}0 and Em,surf into quantitative models for root metal toxicity and uptake improves risk assessments of toxic metals in the environment. These risk assessments will improve further with future research on the application of electrostatic theory to heavy metal phytotoxicity in natural soils and aquatic environments.

  9. Identifying Key Issues and Potential Solutions for Integrated Arrival, Departure, Surface Operations by Surveying Stakeholder Preferences

    Science.gov (United States)

    Aponso, Bimal; Coppenbarger, Richard A.; Jung, Yoon; Quon, Leighton; Lohr, Gary; O’Connor, Neil; Engelland, Shawn

    2015-01-01

    NASA's Aeronautics Research Mission Directorate (ARMD) collaborates with the FAA and industry to provide concepts and technologies that enhance the transition to the next-generation air-traffic management system (NextGen). To facilitate this collaboration, ARMD has a series of Airspace Technology Demonstration (ATD) sub-projects that develop, demonstrate, and transitions NASA technologies and concepts for implementation in the National Airspace System (NAS). The second of these sub-projects, ATD-2, is focused on the potential benefits to NAS stakeholders of integrated arrival, departure, surface (IADS) operations. To determine the project objectives and assess the benefits of a potential solution, NASA surveyed NAS stakeholders to understand the existing issues in arrival, departure, and surface operations, and the perceived benefits of better integrating these operations. NASA surveyed a broad cross-section of stakeholders representing the airlines, airports, air-navigation service providers, and industry providers of NAS tools. The survey indicated that improving the predictability of flight times (schedules) could improve efficiency in arrival, departure, and surface operations. Stakeholders also mentioned the need for better strategic and tactical information on traffic constraints as well as better information sharing and a coupled collaborative planning process that allows stakeholders to coordinate IADS operations. To assess the impact of a potential solution, NASA sketched an initial departure scheduling concept and assessed its viability by surveying a select group of stakeholders for a second time. The objective of the departure scheduler was to enable flights to move continuously from gate to cruise with minimal interruption in a busy metroplex airspace environment using strategic and tactical scheduling enhanced by collaborative planning between airlines and service providers. The stakeholders agreed that this departure concept could improve schedule

  10. Mining for diagnostic information in body surface potential maps: A comparison of feature selection techniques

    Directory of Open Access Journals (Sweden)

    McCullagh Paul J

    2005-09-01

    Full Text Available Abstract Background In body surface potential mapping, increased spatial sampling is used to allow more accurate detection of a cardiac abnormality. Although diagnostically superior to more conventional electrocardiographic techniques, the perceived complexity of the Body Surface Potential Map (BSPM acquisition process has prohibited its acceptance in clinical practice. For this reason there is an interest in striking a compromise between the minimum number of electrocardiographic recording sites required to sample the maximum electrocardiographic information. Methods In the current study, several techniques widely used in the domains of data mining and knowledge discovery have been employed to mine for diagnostic information in 192 lead BSPMs. In particular, the Single Variable Classifier (SVC based filter and Sequential Forward Selection (SFS based wrapper approaches to feature selection have been implemented and evaluated. Using a set of recordings from 116 subjects, the diagnostic ability of subsets of 3, 6, 9, 12, 24 and 32 electrocardiographic recording sites have been evaluated based on their ability to correctly asses the presence or absence of Myocardial Infarction (MI. Results It was observed that the wrapper approach, using sequential forward selection and a 5 nearest neighbour classifier, was capable of choosing a set of 24 recording sites that could correctly classify 82.8% of BSPMs. Although the filter method performed slightly less favourably, the performance was comparable with a classification accuracy of 79.3%. In addition, experiments were conducted to show how (a features chosen using the wrapper approach were specific to the classifier used in the selection model, and (b lead subsets chosen were not necessarily unique. Conclusion It was concluded that both the filter and wrapper approaches adopted were suitable for guiding the choice of recording sites useful for determining the presence of MI. It should be noted however

  11. Associations between motor unit action potential parameters and surface EMG features.

    Science.gov (United States)

    Del Vecchio, Alessandro; Negro, Francesco; Felici, Francesco; Farina, Dario

    2017-10-01

    The surface interference EMG signal provides some information on the neural drive to muscles. However, the association between neural drive to muscle and muscle activation has long been debated with controversial indications due to the unavailability of motor unit population data. In this study, we clarify the potential and limitations of interference EMG analysis to infer motor unit recruitment strategies with an experimental investigation of several concurrently active motor units and of the associated features of the surface EMG. For this purpose, we recorded high-density surface EMG signals during linearly increasing force contractions of the tibialis anterior muscle, up to 70% of maximal force. The recruitment threshold (RT), conduction velocity (MUCV), median frequency (MDF MU ), and amplitude (RMS MU ) of action potentials of 587 motor units from 13 individuals were assessed and associated with features of the interference EMG. MUCV was positively associated with RT ( R 2 = 0.64 ± 0.14), whereas MDF MU and RMS MU showed a weaker relation with RT ( R 2 = 0.11 ± 0.11 and 0.39 ± 0.24, respectively). Moreover, the changes in average conduction velocity estimated from the interference EMG predicted well the changes in MUCV ( R 2 = 0.71), with a strong association to ankle dorsiflexion force ( R 2 = 0.81 ± 0.12). Conversely, both the average EMG MDF and RMS were poorly associated with motor unit recruitment. These results clarify the limitations of EMG spectral and amplitude analysis in inferring the neural strategies of muscle control and indicate that, conversely, the average conduction velocity could provide relevant information on these strategies. NEW & NOTEWORTHY The surface EMG provides information on the neural drive to muscles. However, the associations between EMG features and neural drive have been long debated due to unavailability of motor unit population data. Here, by using novel highly accurate decomposition of the EMG, we related motor unit

  12. Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

    Energy Technology Data Exchange (ETDEWEB)

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

    2014-05-14

    A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

  13. A fitting program for potential energy surfaces of bent triatomic molecules

    International Nuclear Information System (INIS)

    Searles, D.J.; Nagy-Felsobuki, E.I. von

    1992-01-01

    A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Pade approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of the symmetry of a triatomic molecule and so addresses the D 3h , C 2v and C S cases. (orig.)

  14. Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

    Science.gov (United States)

    Walch, Stephen P.; Langhoff, S. R. (Technical Monitor)

    1994-01-01

    Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

  15. Concise Review: Cell Surface N-Linked Glycoproteins as Potential Stem Cell Markers and Drug Targets.

    Science.gov (United States)

    Boheler, Kenneth R; Gundry, Rebekah L

    2017-01-01

    Stem cells and their derivatives hold great promise to advance regenerative medicine. Critical to the progression of this field is the identification and utilization of antibody-accessible cell-surface proteins for immunophenotyping and cell sorting-techniques essential for assessment and isolation of defined cell populations with known functional and therapeutic properties. Beyond their utility for cell identification and selection, cell-surface proteins are also major targets for pharmacological intervention. Although comprehensive cell-surface protein maps are highly valuable, they have been difficult to define until recently. In this review, we discuss the application of a contemporary targeted chemoproteomic-based technique for defining the cell-surface proteomes of stem and progenitor cells. In applying this approach to pluripotent stem cells (PSCs), these studies have improved the biological understanding of these cells, led to the enhanced use and development of antibodies suitable for immunophenotyping and sorting, and contributed to the repurposing of existing drugs without the need for high-throughput screening. The utility of this latter approach was first demonstrated with human PSCs (hPSCs) through the identification of small molecules that are selectively toxic to hPSCs and have the potential for eliminating confounding and tumorigenic cells in hPSC-derived progeny destined for research and transplantation. Overall, the cutting-edge technologies reviewed here will accelerate the development of novel cell-surface protein targets for immunophenotyping, new reagents to improve the isolation of therapeutically qualified cells, and pharmacological studies to advance the treatment of intractable diseases amenable to cell-replacement therapies. Stem Cells Translational Medicine 2017;6:131-138. © 2016 The Authors Stem Cells Translational Medicine published by Wiley Periodicals, Inc. on behalf of AlphaMed Press.

  16. Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

    Directory of Open Access Journals (Sweden)

    J. Espinosa-Garcia

    2012-01-01

    Full Text Available Different methods of constructing potential energy surfaces in polyatomic systems are reviewed, with the emphasis put on fitting, interpolation, and analytical (defined by functional forms approaches, based on quantum chemistry electronic structure calculations. The different approaches are reviewed first, followed by a comparison using the benchmark H + CH4 and the H + NH3 gas-phase hydrogen abstraction reactions. Different kinetics and dynamics properties are analyzed for these reactions and compared with the available experimental data, which permits one to estimate the advantages and disadvantages of each method. Finally, we analyze different problems with increasing difficulty in the potential energy construction: spin-orbit coupling, molecular size, and more complicated reactions with several maxima and minima, which test the soundness and general applicability of each method. We conclude that, although the field of small systems, typically atom-diatom, is mature, there still remains much work to be done in the field of polyatomic systems.

  17. Evaluation of Surface Water Harvesting Potential in Aq Emam Watershed System in the Golestan Province

    Directory of Open Access Journals (Sweden)

    s. nazaryan

    2016-02-01

    Full Text Available Introduction : Given its low and sparse precipitation both in spatial and temporal scales, Iran is nestled in an arid and semiarid part of the world. On the other hand, because of population growth, urbanization and the development of agriculture and industry sector is frequently encountered with increasing water demand. The increasing trend of water demand will widen the gap between water supply and demand in the future. This, in turn, necessitates urgent attention to the fundamentals of economic planning and allocation of water resources. Considering the limited resources and the declining water table and salinization of groundwater, especially in semi-arid areas forces us to exploit surface waters. When we evaluate the various methods of collecting rainwater, surface water that is the outcome of rainfall-runoff responses in a basin, is found to be a potential source of water and it can be useful to meet some of our water demand if managed properly. Water shortages in arid areas are critical, serious and persistent. Thus, water harvesting is an effective and economic goal. The most important step in the implementation of rain water harvesting systems is proper site selection that could cause significant savings in time and cost. In this study the potential of surface waters in the Aq Emam catchment in the east Golestan province was evaluated. The purpose of this study is to provide a framework for locating areas with water harvesting potential. Materials and Methods: For spatial evaluation of potential runoff, first, the amount of runoff is calculated using curve number and runoff potential maps were prepared with three classes: namely, the potential for low, medium and high levels. Finally, to identify suitable areas for rain water harvesting, rainfall maps, soil texture, slope and land use were weighted and multiplied based on their importance in order to determine the appropriate areas to collect runoff Results and Discussion : The results

  18. Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

    Science.gov (United States)

    Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

    2015-06-28

    We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

  19. Effective embedded-atom potential for metallic adsorbates on crystalline surfaces

    International Nuclear Information System (INIS)

    Förster, G D; Magnin, Y; Rabilloud, F; Calvo, F

    2014-01-01

    Based on the embedded-atom method (EAM), an analytical effective potential is developed to model the interaction of a metallic adsorbate on a perfect crystalline substrate, which is also metallic. The many-body character of the original EAM potential is preserved in the adsorbate energy and in the alteration of the substrate energy due to the presence of the adsorbate. A mean-field-type version neglecting corrugation of the substrate is first derived based on rigorous integration of individual monolayers, followed by an approximate form for the perturbation of the substrate energy. Lateral corrugation is subsequently included by additional phenomenological terms respecting the symmetry of the substrate, again preserving the many-body nature of the original potential. The effective model contains four parameters to describe uncorrugated substrates and eight extra parameters to describe every order of the Fourier lateral expansion. These parameters were fitted to reproduce the adsorption energy of a sample of random configurations of realistic 2D and 3D clusters deposited on the (1 1 1) fcc surface, for metals for which popular EAM models have been parametrized. As a simple application, the local relaxation of pre-formed icosahedral or truncated octahedral clusters soft-landed and exposing (1 1 1) faces in epitaxy to the substrate has been simulated at 0 and 300 K. The deformation of small clusters to wet the substrate is correctly captured by the effective model. This agreement with the exact potential suggests that the present model should be useful for treating metallic environments in large-scale surface studies, notably in structural optimization or as a template for more general models parametrized from ab initio data. (paper)

  20. Identification of Cell Surface Proteins as Potential Immunotherapy Targets in 12 Pediatric Cancers

    Energy Technology Data Exchange (ETDEWEB)

    Orentas, Rimas J. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Yang, James J. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States); Wen, Xinyu; Wei, Jun S. [Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States); Mackall, Crystal L. [Immunology Section, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD (United States); Khan, Javed, E-mail: rimas.orentas@nih.gov [Oncogenomics Section, Advanced Technology Center, Pediatric Oncology Branch, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Gaithersburg, MD (United States)

    2012-12-17

    Technological advances now allow us to rapidly produce CARs and other antibody-derived therapeutics targeting cell surface receptors. To maximize the potential of these new technologies, relevant extracellular targets must be identified. The Pediatric Oncology Branch of the NCI curates a freely accessible database of gene expression data for both pediatric cancers and normal tissues, through which we have defined discrete sets of over-expressed transcripts in 12 pediatric cancer subtypes as compared to normal tissues. We coupled gene expression profiles to current annotation databases (i.e., Affymetrix, Gene Ontology, Entrez Gene), in order to categorize transcripts by their sub-cellular location. In this manner we generated a list of potential immune targets expressed on the cell surface, ranked by their difference from normal tissue. Global differences from normal between each of the pediatric tumor types studied varied, indicating that some malignancies expressed transcript sets that were more highly diverged from normal tissues than others. The validity of our approach is seen by our findings for pre-B cell ALL, where targets currently in clinical trials were top-ranked hits (CD19, CD22). For some cancers, reagents already in development could potentially be applied to a new disease class, as exemplified by CD30 expression on sarcomas. Moreover, several potential new targets shared among several pediatric solid tumors are herein identified, such as MCAM (MUC18), metadherin (MTDH), and glypican-2 (GPC2). These targets have been identified at the mRNA level and are yet to be validated at the protein level. The safety of targeting these antigens has yet to be demonstrated and therefore the identified transcripts should be considered preliminary candidates for new CAR and therapeutic antibody targets. Prospective candidate targets will be evaluated by proteomic analysis including Westerns and immunohistochemistry of normal and tumor tissues.

  1. Fatty acid oxidation products ('green odour') released from perennial ryegrass following biotic and abiotic stress, potentially have antimicrobial properties against the rumen microbiota resulting in decreased biohydrogenation.

    Science.gov (United States)

    Huws, S A; Scott, M B; Tweed, J K S; Lee, M R F

    2013-11-01

    In this experiment, we investigated the effect of 'green odour' products typical of those released from fresh forage postabiotic and biotic stresses on the rumen microbiota and lipid metabolism. Hydroperoxyoctadecatrienoic acid (HP), a combination of salicylic and jasmonic acid (T), and a combination of both (HPT) were incubated in vitro in the presence of freeze-dried ground silage and rumen fluid, under rumen-like conditions. 16S rRNA (16S cDNA) HaeIII-based terminal restriction fragment length polymorphism-based (T-RFLP) dendrograms, canonical analysis of principal coordinates graphs, peak number and Shanon-Weiner diversity indices show that HP, T and HPT likely had antimicrobial effects on the microbiota compared to control incubations. Following 6 h of in vitro incubation, 15.3% of 18:3n-3 and 4.4% of 18:2n-6 was biohydrogenated in control incubations, compared with 1.3, 9.4 and 8.3% of 18:3n-3 for HP, T and HPT treatments, respectively, with negligible 18:2n-6 biohydrogenation seen. T-RFLP peaks lost due to application of HP, T and HPT likely belonged to as yet uncultured bacteria within numerous genera. Hydroperoxyoctadecatrienoic acid, T and HPT released due to plant stress potentially have an antimicrobial effect on the rumen microbiota, which may explain the decreased biohydrogenation in vitro. These data suggest that these volatile chemicals may be responsible for the higher summer n-3 content of bovine milk. © 2013 The Society for Applied Microbiology.

  2. A novel histone deacetylase inhibitor, CG200745, potentiates anticancer effect of docetaxel in prostate cancer via decreasing Mcl-1 and Bcl-XL.

    Science.gov (United States)

    Hwang, Jung Jin; Kim, Yong Sook; Kim, Taelim; Kim, Mi Joung; Jeong, In Gab; Lee, Je-Hwan; Choi, Jene; Jang, Sejin; Ro, Seonggu; Kim, Choung-Soo

    2012-08-01

    We synthesized a novel hydroxamate-based pan-histone deacetylase inhibitor (HDACI), CG200745 {(E)-2-(Naphthalen-1-yloxymethyl)-oct-2-enedioic acid 1-[(3-dimethylamino-propyl)-amide] 8-hydroxyamide]}. Like other inhibitors, for example vorinostat and belinostat, CG200745 has the hydroxamic acid moiety to bind zinc at the bottom of catalytic pocket. Firstly, we analyzed its inhibitory activity against histone deacetylase (HDAC) in hormone-dependent LNCaP cells and hormone-independent DU145 and PC3 cells. CG200745 inhibited deacetylation of histone H3 and tubulin as much as vorinostat and belinostat did. CG200745 also inhibited growth of prostate cancer cells, increased sub-G1 population, and activated caspase-9, -3 and -8 in LNCaP, DU145 and PC3 cells. These results indicate that CG200745 induces apoptosis. Next, we examined the effect of CG200745 on cell death induced by docetaxel in DU145 cells in vitro and in vivo. Compared to mono-treatment with each drug, pre-treatment of DU145 cells with docetaxel followed by CG200745 showed synergistic cytotoxicity, and increased the apoptotic sub-G1 population, caspase activation, and tubulin acetylation. Moreover, the combination treatment decreased Mcl-1 and Bcl-(XL). Docetaxel and CG200745 combination reduced tumor size in the DU145 xenograft model. These preclinical results show that combination treatment with docetaxel and new HDACI, CG200745, potentiated anti-tumor effect in hormone-refractory prostate cancer (HRPC) cells via activation of apoptosis.

  3. Characterisation of surface antigens of Strongylus vulgaris of potential immunodiagnostic importance.

    Science.gov (United States)

    Nichol, C; Masterson, W J

    1987-08-01

    When antigens prepared by detergent washes of Strongylus vulgaris and Parascaris equorum were probed in an enzyme-linked immunosorbent assay test with horse sera from single species infections of S. vulgaris and P. equorum, a high degree of cross-reaction between the species was demonstrated. Western blot analysis of four common horse nematode species showed a large number of common antigens when probed with horse infection sera. Antisera raised in rabbits against the four species, including S. vulgaris, were also found to cross-react considerably. Rabbit anti-S. vulgaris sera were affinity adsorbed over a series of affinity chromatography columns, bound with cross-reactive surface antigens, to obtain S. vulgaris-specific antisera and thereby identify S. vulgaris-specific antigens by Western blotting. These studies revealed potentially specific antigens of apparent molecular weights of 100,000, 52,000, and 36,000. Of these bands, only the 52 kDa and 36 kDa appeared to be found on the surface as judged by 125I-labelling of intact worms by the Iodogen method, although neither protein was immunoprecipitated by horse infection sera. Finally, immunoprecipitation of in vitro translated proteins derived from larval S. vulgaris RNA suggests that two proteins may be parasite-derived. These findings are discussed both with respect to the surface of S. vulgaris and to the use of these species-specific antigens in immunodiagnosis.

  4. Direct Measurement of Surface Dissolution Rates in Potential Nuclear Waste Forms: The Example of Pyrochlore.

    Science.gov (United States)

    Fischer, Cornelius; Finkeldei, Sarah; Brandt, Felix; Bosbach, Dirk; Luttge, Andreas

    2015-08-19

    The long-term stability of ceramic materials that are considered as potential nuclear waste forms is governed by heterogeneous surface reactivity. Thus, instead of a mean rate, the identification of one or more dominant contributors to the overall dissolution rate is the key to predict the stability of waste forms quantitatively. Direct surface measurements by vertical scanning interferometry (VSI) and their analysis via material flux maps and resulting dissolution rate spectra provide data about dominant rate contributors and their variability over time. Using pyrochlore (Nd2Zr2O7) pellet dissolution under acidic conditions as an example, we demonstrate the identification and quantification of dissolution rate contributors, based on VSI data and rate spectrum analysis. Heterogeneous surface alteration of pyrochlore varies by a factor of about 5 and additional material loss by chemo-mechanical grain pull-out within the uppermost grain layer. We identified four different rate contributors that are responsible for the observed dissolution rate range of single grains. Our new concept offers the opportunity to increase our mechanistic understanding and to predict quantitatively the alteration of ceramic waste forms.

  5. Quantum Mechanical Determination of Potential Energy Surfaces for TiO and H2O

    Science.gov (United States)

    Langhoff, Stephen R.

    1996-01-01

    We discuss current ab initio methods for determining potential energy surfaces, in relation to the TiO and H2O molecules, both of which make important contributions to the opacity of oxygen-rich stars. For the TiO molecule we discuss the determination of the radiative lifetimes of the excited states and band oscillator strengths for both the triplet and singlet band systems. While the theoretical radiative lifetimes for TiO agree well with recent measurements, the band oscillator strengths differ significantly from those currently employed in opacity calculations. For the H2O molecule we discuss the current results for the potential energy and dipole moment ground state surfaces generated at NASA Ames. We show that it is necessary to account for such effects as core-valence Correlation energy to generate a PES of near spectroscopic accuracy. We also describe how we solve the ro-vibrational problem to obtain the line positions and intensities that are needed for opacity sampling.

  6. Phonon-mediated decay of an atom in a surface-induced potential

    International Nuclear Information System (INIS)

    Kien, Fam Le; Hakuta, K.; Dutta Gupta, S.

    2007-01-01

    We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with a temperature in the range from 100 μK to 400 μK in the vicinity of a silica surface with a temperature of 300 K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible

  7. Brainstem auditory evoked potentials in healthy cats recorded with surface electrodes

    Directory of Open Access Journals (Sweden)

    Mihai Musteata

    2013-01-01

    Full Text Available The aim of this study was to evaluate the brainstem auditory evoked potentials of seven healthy cats, using surface electrodes. Latencies of waves I, III and V, and intervals I–III, I–V and III–V were recorded. Monaural and binaural stimulation of the cats were done with sounds ranging between 40 and 90 decibel Sound Pressure Level. All latencies were lower than those described in previous studies, where needle electrodes were used. In the case of binaural stimulation, latencies of waves III and V were greater compared to those obtained for monaural stimulation (P P > 0.05. Regardless of the sound intensity, the interwave latency was constant (P > 0.05. Interestingly, no differences were noticed for latencies of waves III and V when sound intensity was higher than 80dB SPL. This study completes the knowledge in the field of electrophysiology and shows that the brainstem auditory evoked potentials in cats using surface electrodes is a viable method to record the transmission of auditory information. That can be faithfully used in clinical practice, when small changes of latency values may be an objective factor in health status evaluation.

  8. A Comparison of Streaming and Microelectrophoresis Methods for Obtaining the zeta Potential of Granular Porous Media Surfaces.

    Science.gov (United States)

    Johnson

    1999-01-01

    The electrokinetic behavior of granular quartz sand in aqueous solution is investigated by both microelectrophoresis and streaming potential methods. zeta potentials of surfaces composed of granular quartz obtained via streaming potential methods are compared to electrophoretic mobility zeta potential values of colloid-sized quartz fragments. The zeta values generated by these alternate methods are in close agreement over a wide pH range and electrolyte concentrations spanning several orders of magnitude. Streaming measurements performed on chemically heterogeneous mixtures of physically homogeneous sand are shown to obey a simple mixing model based on the surface area-weighted average of the streaming potentials associated with the individual end members. These experimental results support the applicability of the streaming potential method as a means of determining the zeta potential of granular porous media surfaces. Copyright 1999 Academic Press.

  9. An evaluation of the utility and limitations of counting motor unit action potentials in the surface electromyogram

    Science.gov (United States)

    Zhou, Ping; Zev Rymer, William

    2004-12-01

    The number of motor unit action potentials (MUAPs) appearing in the surface electromyogram (EMG) signal is directly related to motor unit recruitment and firing rates and therefore offers potentially valuable information about the level of activation of the motoneuron pool. In this paper, based on morphological features of the surface MUAPs, we try to estimate the number of MUAPs present in the surface EMG by counting the negative peaks in the signal. Several signal processing procedures are applied to the surface EMG to facilitate this peak counting process. The MUAP number estimation performance by this approach is first illustrated using the surface EMG simulations. Then, by evaluating the peak counting results from the EMG records detected by a very selective surface electrode, at different contraction levels of the first dorsal interosseous (FDI) muscles, the utility and limitations of such direct peak counts for MUAP number estimation in surface EMG are further explored.

  10. Potential Impact of Rainfall on the Air-Surface Exchange of Total Gaseous Mercury from Two Common Urban Ground Surfaces

    Science.gov (United States)

    The impact of rainfall on total gaseous mercury (TGM) flux from pavement and street dirt surfaces was investigated in an effort to determine the influence of wet weather events on mercury transport in urban watersheds. Street dirt and pavement are common urban ground surfaces tha...

  11. Mapping the Diffusion Potential of a Reconstructed Au(111) Surface at Nanometer Scale with 2D Molecular Gas

    International Nuclear Information System (INIS)

    Yan Shi-Chao; Xie Nan; Gong Hui-Qi; Guo Yang; Shan Xin-Yan; Lu Xing-Hua; Sun Qian

    2012-01-01

    The adsorption and diffusion behaviors of benzene molecules on an Au(111) surface are investigated by low-temperature scanning tunneling microscopy. A herringbone surface reconstruction of the Au(111) surface is imaged with atomic resolution, and significantly different behaviors are observed for benzene molecules adsorbed on step edges and terraces. The electric field induced modification in the molecular diffusion potential is revealed with a 2D molecular gas model, and a new method is developed to map the diffusion potential over the reconstructed Au(111) surface at the nanometer scale. (condensed matter: structure, mechanical and thermal properties)

  12. [Pollution Characteristics and Potential Ecological Risk of Heavy Metals in Urban Surface Water Sediments from Yongkang].

    Science.gov (United States)

    Qi, Peng; Yu, Shu-quan; Zhang, Chao; Liang, Li-cheng; Che, Ji-lu

    2015-12-01

    In order to understand the pollution characteristics of heavy metals in surface water sediments of Yongkang, we analyzed the concentrations of 10 heavy metals including Ti, Cr, Mn, Co, Ni, Cu, Zn, As, Pb and Fe in 122 sediment samples, explored the underlying source of heavy metals and then assessed the potential ecological risks of those metals by methods of the index of geo-accumulation and the potential ecological risk. The study results showed that: 10 heavy metal contents followed the order: Fe > Ti > Mn > Zn > Cr > Cu > Ph > Ni > As > Co, all heavy metals except for Ti were 1. 17 to 3.78 times higher than those of Zhejiang Jinhua- Quzhou basin natural soils background values; The concentrations of all heavy metals had a significantly correlation between each other, indicating that those heavy metals had similar sources of pollution, and it mainly came from industrial and vehicle pollutions; The pollution extent of heavy metals in sediments by geo-accumulation index (Igeo) followed the order: Cr > Zn > Ni > Cu > Fe > As > Pb >Mn > Ti, thereinto, Cr, Zn, Cu and Ni were moderately polluted or heavily polluted at some sampling sites; The potential ecological risk of 9 heavy metals in sediments were in the following order: Cu > As > Ni > Cr > Pb > Co > Zn > Mn > Ti, Cu and As contributed the most to the total potential ecological risk, accounting for 22.84% and 21. 62% , others had a total of 55.54% , through the ecological risk assessment, 89. 34% of the potential ecological risk indexes ( RI) were low and 10. 66% were higher. The contamination level of heavy metals in Yongkang was slight in total, but was heavy in local areas.

  13. Exploring the potential of clumped isotope thermometry on coccolith-rich sediments as a sea surface temperature proxy

    Science.gov (United States)

    Drury, Anna Joy; John, Cédric M.

    2016-10-01

    Understanding past changes in sea surface temperatures (SSTs) is crucial; however, existing proxies for reconstructing past SSTs are hindered by unknown ancient seawater composition (foraminiferal Mg/Ca and δ18O) or reflect subsurface temperatures (TEX86) or have a limited applicable temperature range (U37k'). We examine clumped isotope (Δ47) thermometry to fossil coccolith-rich material as an SST proxy, as clumped isotopes are independent of original seawater composition and applicable to a wide temperature range and coccolithophores are widespread and dissolution resistant. The Δ47-derived temperatures from 63 μm fraction removes most nonmixed layer components; however, the Δ47-derived temperatures display an unexpected slight decreasing trend with decreasing size fraction. This unexpected trend could partly arise because larger coccoliths (5-12 μm) are removed during the size fraction separation process. The c1 and <63 μm c2 Δ47-derived temperatures are comparable to concurrent U37k' SSTs. The <20, <10, and 2-5 μm c2 Δ47-derived temperatures are consistently cooler than expected. The Δ47-U37k' temperature offset is probably caused by abiotic/diagenetic calcite present in the c2 2-5 μm fraction (˜53% by area), which potentially precipitated at bottom water temperatures of ˜6°C. Our results indicate that clumped isotopes on coccolith-rich sediment fractions have potential as an SST proxy, particularly in tropical regions, providing that careful investigation of the appropriate size fraction for the region and time scale is undertaken.

  14. Intermolecular potential energy surface and thermophysical properties of the CH4-N2 system.

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2014-12-14

    A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH4-N2 mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.

  15. Metformin as an initial adjunct to low-dose liraglutide enhances the weight-decreasing potential of liraglutide in obese polycystic ovary syndrome: Randomized control study.

    Science.gov (United States)

    Jensterle, Mojca; Goricar, Katja; Janez, Andrej

    2016-04-01

    Liraglutide (LIRA) treatment is associated with the dose-dependent reduction of weight. Higher doses are more effective than lower doses, although higher doses are also more poorly tolerated. Metformin may enhance the weight-lowering potential of LIRA via the stimulatory modulation of incretin in addition to its direct beneficial effects in PCOS. The aim of the present study was to evaluate whether metformin as an adjunct to low-dose LIRA affects body weight with increased efficacy compared with low-dose LIRA alone in obese patients with PCOS. In a 12-week study, 44 obese women with PCOS were randomly offered either combined treatment (COMBO) with 1,000 mg metformin twice a day and 1.2 mg LIRA once a day, or treatment with 1.2 mg LIRA alone. The primary outcome of treatment was an alteration in the levels of obesity. A total of 43 patients [aged 30.3±4.4 years; body mass index (BMI) 37.2±4.5 kg/m 2 ; mean ± standard deviation] completed the study. The subjects treated with COMBO lost on average 6.2±2.4 kg compared with a 3.8±3.5 kg weight loss in the patients treated with LIRA alone (P=0.024). The BMI decreased by 2.2±0.8 kg/m 2 in patients treated with COMBO and by 1.4±1.2 kg/m 2 in patients treated with LIRA alone (P=0.024). A clinically significant ≥5% weight reduction was achieved in 59.1% of patients treated with COMBO and 42.9% of patients treated with LIRA alone. Reductions in glucose levels following oral glucose tolerance testing, as well as in androstenedione levels in the COMBO group were significantly greater compared with those in the LIRA group. The side effects were mild and transient in the two treatment groups. A combination of metformin and low-dose LIRA was more effective than low-dose LIRA alone in reducing body weight in obese patients with PCOS.

  16. The blockade of the transient receptor potential vanilloid type 1 and fatty acid amide hydrolase decreases symptoms and central sequelae in the medial prefrontal cortex of neuropathic rats

    Directory of Open Access Journals (Sweden)

    Di Marzo Vincenzo

    2011-01-01

    Full Text Available Abstract Background Neuropathic pain is a chronic disease resulting from dysfunction within the "pain matrix". The basolateral amygdala (BLA can modulate cortical functions and interactions between this structure and the medial prefrontal cortex (mPFC are important for integrating emotionally salient information. In this study, we have investigated the involvement of the transient receptor potential vanilloid type 1 (TRPV1 and the catabolic enzyme fatty acid amide hydrolase (FAAH in the morphofunctional changes occurring in the pre-limbic/infra-limbic (PL/IL cortex in neuropathic rats. Results The effect of N-arachidonoyl-serotonin (AA-5-HT, a hybrid FAAH inhibitor and TPRV1 channel antagonist, was tested on nociceptive behaviour associated with neuropathic pain as well as on some phenotypic changes occurring on PL/IL cortex pyramidal neurons. Those neurons were identified as belonging to the BLA-mPFC pathway by electrical stimulation of the BLA followed by hind-paw pressoceptive stimulus application. Changes in their spontaneous and evoked activity were studied in sham or spared nerve injury (SNI rats before or after repeated treatment with AA-5-HT. Consistently with the SNI-induced changes in PL/IL cortex neurons which underwent profound phenotypic reorganization, suggesting a profound imbalance between excitatory and inhibitory responses in the mPFC neurons, we found an increase in extracellular glutamate levels, as well as the up-regulation of FAAH and TRPV1 in the PL/IL cortex of SNI rats. Daily treatment with AA-5-HT restored cortical neuronal activity, normalizing the electrophysiological changes associated with the peripheral injury of the sciatic nerve. Finally, a single acute intra-PL/IL cortex microinjection of AA-5-HT transiently decreased allodynia more effectively than URB597 or I-RTX, a selective FAAH inhibitor or a TRPV1 blocker, respectively. Conclusion These data suggest a possible involvement of endovanilloids in the cortical

  17. Potentiating the antibacterial effect of silver nanospheres by surface-capping with chlorhexidine gluconate

    Energy Technology Data Exchange (ETDEWEB)

    Priyadarshini, Balasankar Meera; Fawzy, Amr S., E-mail: denasfmf@nus.edu.sg [National University of Singapore, Discipline of Oral Sciences, Faculty of Dentistry (Singapore)

    2017-04-15

    In this work, the commercial polyvinylpyrrolidone (PVP)-capped silver nanospheres (Ag-NSP) were surface decorated with chlorhexidine gluconate (CHXg) for potentiating the antibacterial properties of Ag-NSP. Different formulations of CHXg-loaded Ag-NSP (Ag-NSP/CHXg) were prepared by varying the incubation times (0.5, 1.5, and 3 h). A thorough characterization of Ag-NSP/CHXg nanospheres has been carried out by dynamic light scattering (DLS), transmission electron microscopy (TEM), energy-dispersive surface elemental composition spectral analysis (SEM/EDX), Fourier transform infrared spectroscopy (FTIR), percentage (%) CHXg loading efficiency (LE), in vitro CHXg and Ag{sup +} ion release, antibacterial/biofilm inhibition assay, and human mesenchymal stem cells (hMSCs) cytotoxicity evaluation. DLS measured nanospheres to be <160 nm and indicated that CHXg treatment drastically shifted the surface charge from negative to high positive values, with homogenous distribution. TEM revealed spherical Ag-NSP/CHXg nanospheres with a clearly visible surface coating of CHXg. FTIR confirmed association of CHXg with Ag-NSP nanospheres, whereas SEM/EDX data verified presence of spectral peaks specific to silver (Ag), CHXg, and PVP. The %LE gradually increased with increasing incubation times. In vitro CHXg release exhibited a bi-phasic fashion showing maximum release of ~74.83 ± 20.67% from Ag-NSP/CHXg-3h at 14 days. A slow release of Ag{sup +} ions was detected; however, the surface decoration of Ag-NSP substantially hampered/restricted the liberation of ions. Agar well diffusion, MTS (3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl) -2H–tetrazolium), and crystal violet assay suggested good antibacterial/antibiofilm activity of Ag-NSP/CHXg that correlated with the increasing %LE of nanospheres. hMSCs cytotoxicity study showed low toxicity properties of all nanosphere formulations, except for Ag-NSP/CHXg-3h, affecting the cell viability at all

  18. Evaluation of the potential for surface faulting at TA-63. Final report

    International Nuclear Information System (INIS)

    Kolbe, T.; Sawyer, J.; Springer, J.; Olig, S.; Hemphill-Haley, M.; Wong, I.; Reneau, S.

    1995-01-01

    This report describes an investigation of the potential for surface faulting at the proposed sites for the Radioactive Liquid Waste Treatment Facility (RL)WF) and the Hazardous Waste Treatment Facility at TA-63 and TA-52 (hereafter TA-63), Los Alamos National Laboratory (LANL). This study was performed by Woodward-Clyde Federal Services (WCFS) at the request of the LANL. The projections of both the Guaje Mountain and Rendija Canyon faults are mapped in the vicinity of TA-63. Based on results obtained in the ongoing Seismic Hazard Evaluation Program of the LANL, displacement may have occurred on both the Guaje Mountain and Rendija Canyon faults in the past 11,000 years (Holocene time). Thus, in accordance with US Department of Energy (DOE) Orders and Standards for seismic hazards evaluations and the US Environmental Protection Agency (EPA) Resource Conservation and Recovery Act (RCRA) Regulations for seismic standard requirements, a geologic study of the proposed TA-63 site was conducted

  19. Investigation of surface potentials in reduced graphene oxide flake by Kelvin probe force microscopy

    Science.gov (United States)

    Negishi, Ryota; Takashima, Kai; Kobayashi, Yoshihiro

    2018-06-01

    The surface potential (SP) of reduced graphene oxide (rGO) flakes prepared by thermal treatments of GO under several conditions was analyzed by Kelvin probe force microscopy. The low-crystalline rGO flakes in which a significant amount of oxygen functional groups and structural defects remain have a much lower SP than mechanically exfoliated graphene free from oxygen and defects. On the other hand, the highly crystalline rGO flake after a thermal treatment for the efficient removal of oxygen functional groups and healing of structural defects except for domain boundary shows SP equivalent to that of the mechanically exfoliated graphene. These results indicate that the work function of rGO is sensitively modulated by oxygen functional groups and structural defects remaining after the thermal reduction process, but is not affected significantly by the domain boundary remaining after the healing of structural defects through the thermal treatment at high temperature.

  20. Contrasting optical properties of surface waters across the Fram Strait and its potential biological implications

    DEFF Research Database (Denmark)

    Pavlov, Alexey K.; Granskog, Mats A.; Stedmon, Colin A.

    2015-01-01

    radiation (PAR, 400-700nm), but does result in notable differences in ultraviolet (UV) light penetration, with higher attenuation in the EGC. Future changes in the Arctic Ocean system will likely affect EGC through diminishing sea-ice cover and potentially increasing CDOM export due to increase in river......Underwater light regime is controlled by distribution and optical properties of colored dissolved organic matter (CDOM) and particulate matter. The Fram Strait is a region where two contrasting water masses are found. Polar water in the East Greenland Current (EGC) and Atlantic water in the West...... Spitsbergen Current (WSC) differ with regards to temperature, salinity and optical properties. We present data on absorption properties of CDOM and particles across the Fram Strait (along 79° N), comparing Polar and Atlantic surface waters in September 2009 and 2010. CDOM absorption of Polar water in the EGC...

  1. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Jiang, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2013-11-28

    A rigorous, general, and simple method to fit global and permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called permutation invariant polynomial neural network (PIP-NN) method imposes permutation symmetry by using in its input a set of symmetry functions based on PIPs. For systems with more than three atoms, it is shown that the number of symmetry functions in the input vector needs to be larger than the number of internal coordinates in order to include both the primary and secondary invariant polynomials. This PIP-NN method is successfully demonstrated in three atom-triatomic reactive systems, resulting in full-dimensional global PESs with average errors on the order of meV. These PESs are used in full-dimensional quantum dynamical calculations.

  2. Surface Potential and Particle Size Effect on the Rate of Perikinetic Coagulation

    International Nuclear Information System (INIS)

    Molina-Bolivar, J. A.; Galisteo-Gonzalez, F.; Cabrerizo-Vilchez, M.; Hidalgo-alvarez, R.

    1998-01-01

    The diffusion-controlled rapid coagulation rate of monodisperse polystyrene particles in aqueous solutions has been measured with a low angle scattering apparatus (nephelometer). We have refined this technique by using a narrow scattering flow cell and a pneumatic addicting-mixing device to introduce the salt solution and the latex sample in the cell. Coagulation rate constants were determined from analysis of the scattered light intensity dependence with time at an angle of 4.5 degree centigrade ± 1 degree centigrade. Experiments were designed to check the effects of particle size, surface potential and counterion valency on rapid coagulation constant. The particle ranged in diameter from 151 nm to 530 nm. The results are compared with the predictions of Smoluchowski's theory. Experiments to obtain the stability diagrams and the critical coagulation concentration of latexes have been performed. (Author) 31 refs

  3. Potential of surface-eroding poly(ethylene carbonate) for drug delivery to macrophages

    DEFF Research Database (Denmark)

    Bohr, Adam; Water, Jorrit J; Wang, Yingya

    2016-01-01

    Films composed of poly(ethylene carbonate) (PEC), a biodegradable polymer, were compared with poly(lactide-co-glycolide) (PLGA) films loaded with and without the tuberculosis drug rifampicin to study the characteristics and performance of PEC as a potential carrier for controlled drug delivery...... to macrophages. All drug-loaded PLGA and PEC films were amorphous indicating good miscibility of the drug in the polymers, even at high drug loading (up to 50wt.%). Polymer degradation studies showed that PLGA degraded slowly via bulk erosion while PEC degraded more rapidly and near-linearly via enzyme mediated...... surface erosion (by cholesterol esterase). Drug release studies performed with polymer films indicated a diffusion/erosion dependent delivery behavior for PLGA while an almost zero-order drug release profile was observed from PEC due to the controlled polymer degradation process. When exposed to polymer...

  4. A finite-element visualization of quantum reactive scattering. II. Nonadiabaticity on coupled potential energy surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Warehime, Mick [Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021 (United States); Kłos, Jacek; Alexander, Millard H., E-mail: mha@umd.edu [Department of Chemistry and Biochemistry and Institute of Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021 (United States)

    2015-01-21

    This is the second in a series of papers detailing a MATLAB based implementation of the finite element method applied to collinear triatomic reactions. Here, we extend our previous work to reactions on coupled potential energy surfaces. The divergence of the probability current density field associated with the two electronically adiabatic states allows us to visualize in a novel way where and how nonadiabaticity occurs. A two-dimensional investigation gives additional insight into nonadiabaticity beyond standard one-dimensional models. We study the F({sup 2}P) + HCl and F({sup 2}P) + H{sub 2} reactions as model applications. Our publicly available code (http://www2.chem.umd.edu/groups/alexander/FEM) is general and easy to use.

  5. Calculation of electrical potentials on the surface of a realistic head model by finite differences

    International Nuclear Information System (INIS)

    Lemieux, L.; McBride, A.; Hand, J.W.

    1996-01-01

    We present a method for the calculation of electrical potentials at the surface of realistic head models from a point dipole generator based on a 3D finite-difference algorithm. The model was validated by comparing calculated values with those obtained algebraically for a three-shell spherical model. For a 1.25 mm cubic grid size, the mean error was 4.9% for a superficial dipole (3.75 mm from the inner surface of the skull) pointing in the radial direction. The effect of generator discretization and node spacing on the accuracy of the model was studied. Three values of the node spacing were considered: 1, 1.25 and 1.5 mm. The mean relative errors were 4.2, 6.3 and 9.3%, respectively. The quality of the approximation of a point dipole by an array of nodes in a spherical neighbourhood did not depend significantly on the number of nodes used. The application of the method to a conduction model derived from MRI data is demonstrated. (author)

  6. Charging effects and surface potential variations of Cu-based nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Nunes, D., E-mail: daniela.gomes@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Calmeiro, T.R.; Nandy, S.; Pinto, J.V.; Pimentel, A.; Barquinha, P. [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Carvalho, P.A. [SINTEF Materials and Chemistry, PB 124 Blindern, NO-0314, Oslo (Norway); CeFEMA, Instituto Superior Técnico, Universidade de Lisboa, 1049-001, Lisboa (Portugal); Walmsley, J.C. [SINTEF Materials and Chemistry, Materials and Nanotechnology, Høgskoleringen 5, 7034 Trondheim (Norway); Fortunato, E., E-mail: emf@fct.unl.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal); Martins, R., E-mail: rm@uninova.pt [i3N/CENIMAT, Department of Materials Science, Faculty of Science and Technology, Universidade NOVA de Lisboa, Campus de Caparica, 2829-516 Caparica (Portugal)

    2016-02-29

    The present work reports charging effects and surface potential variations in pure copper, cuprous oxide and cupric oxide nanowires observed by electrostatic force microscopy (EFM) and Kelvin probe force microscopy (KPFM). The copper nanowires were produced by wet synthesis, oxidation into cuprous oxide nanowires was achieved through microwave irradiation and cupric oxide nanowires were obtained via furnace annealing in atmospheric conditions. Structural characterization of the nanowires was carried out by X-ray diffraction, scanning electron microscopy, transmission electron microscopy and energy dispersive X-ray spectroscopy. During the EFM experiments the electrostatic field of the positive probe charged negatively the Cu-based nanowires, which in turn polarized the SiO{sub 2} dielectric substrate. Both the probe/nanowire capacitance as well as the substrate polarization increased with the applied bias. Cu{sub 2}O and CuO nanowires behaved distinctively during the EFM measurements in accordance with their band gap energies. The work functions (WF) of the Cu-based nanowires, obtained by KPFM measurements, yielded WF{sub CuO} > WF{sub Cu} > WF{sub Cu{sub 2O}}. - Highlights: • Charge distribution study in Cu, Cu{sub 2}O and CuO nanowires through electrostatic force microscopy • Structural/surface defect role on the charge distribution along the Cu nanowires • Determination of the nanowire work functions by Kelvin probe force microscopy • Three types of nanowires give a broad idea of charge behavior on Cu based-nanowires.

  7. Influence of surface topology and electrostatic potential on water/electrode systems

    Science.gov (United States)

    Siepmann, J. Ilja; Sprik, Michiel

    1995-01-01

    We have used the classical molecular dynamics technique to simulate the ordering of a water film adsorbed on an atomic model of a tip of a scanning tunneling microscope approaching a planar metal surface. For this purpose, we have developed a classical model for the water-substrate interactions that solely depends on the coordinates of the particles and does not require the definition of geometrically smooth boundary surfaces or image planes. The model includes both an electrostatic induction for the metal atoms (determined by means of an extended Lagrangian technique) and a site-specific treatment of the water-metal chemisorption. As a validation of the model we have investigated the structure of water monolayers on metal substrates of various topology [the (111), (110), and (100) crystallographic faces] and composition (Pt, Ag, Cu, and Ni), and compared the results to experiments. The modeling of the electrostatic induction is compatible with a finite external potential imposed on the metal. This feature is used to investigate the structural rearrangements of the water bilayer between the pair of scanning tunneling microscope electrodes in response to an applied external voltage difference. We find significant asymmetry in the dependence on the sign of the applied voltage. Another result of the calculation is an estimate of the perturbation to the work function caused by the wetting film. For the conditions typical for operation of a scanning tunneling microscope probe, the change in the work function is found to be comparable to the applied voltage (a few hundred millivolts).

  8. N-Terminal Plasmodium vivax Merozoite Surface Protein-1, a Potential Subunit for Malaria Vivax Vaccine

    Directory of Open Access Journals (Sweden)

    Fernanda G. Versiani

    2013-01-01

    Full Text Available The human malaria is widely distributed in the Middle East, Asia, the western Pacific, and Central and South America. Plasmodium vivax started to have the attention of many researchers since it is causing diseases to millions of people and several reports of severe malaria cases have been noticed in the last few years. The lack of in vitro cultures for P. vivax represents a major delay in developing a functional malaria vaccine. One of the major candidates to antimalarial vaccine is the merozoite surface protein-1 (MSP1, which is expressed abundantly on the merozoite surface and capable of activating the host protective immunity. Studies have shown that MSP-1 possesses highly immunogenic fragments, capable of generating immune response and protection in natural infection in endemic regions. This paper shows humoral immune response to different proteins of PvMSP1 and the statement of N-terminal to be added to the list of potential candidates for malaria vivax vaccine.

  9. Surface potential measurement of insulators in negative-ion implantation by secondary electron energy-peak shift

    International Nuclear Information System (INIS)

    Nagumo, Shoji; Toyota, Yoshitaka; Tsuji, Hiroshi; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki; Tanjyo, Masayasu; Matsuda, Kohji.

    1993-01-01

    Negative-ion implantation is expected to realize charge-up free implantation. In this article, about a way to specify surface potential of negative-ion implanted insulator by secondary-electron-energy distribution, its principle and preliminary experimental results are described. By a measuring system with retarding field type energy analyzer, energy distribution of secondary electron from insulator of Fused Quartz in negative-carbon-ion implantation was measured. As a result the peak-shift of its energy distribution resulted according with the surface potential of insulator. It was found that surface potential of insulator is negatively charged by only several volts. Thus, negative-ion implanted insulator reduced its surface charge-up potential (without any electron supply). Therefore negative-ion implantation is considered to be much more effective method than conventional positive-ion implantation. (author)

  10. Osteogenic potential of bone marrow stromal cells on smooth, roughened, and tricalcium phosphate-modified titanium alloy surfaces.

    LENUS (Irish Health Repository)

    Colombo, John S

    2012-09-01

    This study investigated the influence of smooth, roughened, and tricalcium phosphate (TCP)-coated roughened titanium-aluminum-vanadium (Ti-6Al-4V) surfaces on the osteogenic potential of rat bone marrow stromal cells (BMSCs).

  11. The potential signalling pathways which regulate surface changes induced by phytohormones in the potato cyst nematode (Globodera rostochiensis).

    Science.gov (United States)

    Akhkha, A; Curtis, R; Kennedy, M; Kusel, J

    2004-05-01

    It has been demonstrated that the surface lipophilicity of the plant-parasitic nematode Globodera rostochiensis decreases when infective larvae are exposed to the phytohormones indole-3-acetic acid (auxin) or kinetin (cytokinin). In the present study, it was shown that inhibition of phospholipase C (PLC) or phosphatidylinositol 3 kinase (PI3-kinase) reversed the effect of phytohormones on surface lipophilicity. The signalling pathway(s) involved in surface modification were investigated using 'caged' signalling molecules and stimulators or inhibitors of different signalling enzymes. Photolysis of the 'caged' signalling molecules, NPE-caged Ins 1,4,5-P3, NITR-5/AM or caged-cAMP to liberate IP3, Ca2+ or cAMP respectively, decreased the surface lipophilicity. Activation of adenylate cyclase also decreased the surface lipophilicity. In contrast, inhibition of PI3-kinase using Wortmannin, LY-294002 or Quercetin, and inhibition of PLC using U-73122 all increased the surface lipophilicity. Two possible signalling pathways involved in phytohormone-induced surface modification are proposed.

  12. Mirror-like slip surfaces in dolostone: natural and experimental constraints on a potential seismic marker

    Science.gov (United States)

    Fondriest, M.; Smith, S. A.; Di Toro, G.; Nielsen, S. B.

    2012-12-01

    The lack of clear geological markers of seismic faulting represents a major limitation in our current comprehension of earthquake physics. At present pseudotachylytes (i.e. friction-induced melts) are the only unambiguously identified indicator of ancient seismicity in exhumed fault zones, but pseudotachylytes are not found in many rock types, including carbonates. We report the occurrence of small-displacement, mirror-like slip surfaces from a fault zone cutting dolostones. A combination of field observations and rotary shear friction experiments suggests that such slip surfaces: 1) are formed only at seismic slip rates, and 2) could potentially be used to estimate power dissipation during individual slip events. The Foiana Line (FL) is a major NNE-SSW-trending sinistral transpressive fault in the Italian Southern Alps. The outcropping fault zone consists of a rotary-shear experiments using SHIVA (INGV, Rome) were performed on 3 mm thick layers of dolomite gouge (grain size friction coefficient (μ) from a peak value of ~0.7 to a steady-state value of ~0.25. The gouge starts to weaken above a threshold velocity in the range 0.19-0.49 m/s following a transient phase of strengthening. During the tests the instantaneous power density (shear stress*slip rate) dissipated on the sample reaches values of 6-10 MW/m2 over distances of 0.02-1 m, comparable to those of natural earthquakes. At 26 MPa normal stress a mirror-like slip surface is formed after only 0.03 m of slip. At intermediate slip rates (0.113 m/s) only moderate reductions in μ are observed. Instantaneous power density is ~1 MW/m2 and the mirror-like slip surface starts to develop after 0.1 m of slip. At sub-seismic slip rates (0.0001-0.0013 m/s) μ remains ~0.7, instantaneous power density is ~0.02 MW/m2, and no mirror-like slip surface develops. Microstructural observations suggest that the natural and experimental slip zones are comparable: both have a compacted layer up to 20 μm thick immediately below

  13. Surface interactions between nanoscale iron and organic material: Potential uses in water treatment process units

    Science.gov (United States)

    Storms, Max

    Membrane systems are among the primary emergent technologies in water treatment process units due to their ease of use, small physical footprint, and high physical rejection. Membrane fouling, the phenomena by which membranes become clogged or generally soiled, is an inhibitor to optimal efficiency in membrane systems. Novel, composite, and modified surface materials must be investigated to determine their efficacy in improving fouling behavior. Ceramic membranes derived from iron oxide nanoparticles called ferroxanes were coated with a superhydrophillic, zwitterionic polymer called poly (sulfobetaine methacrylate) (polySBMA) to form a composite ceramic-polymeric membrane. Membrane samples with and without polySBMA coating were subjected to fouling with a bovine serum albumin solution and fouling was observed by measuring permeate flux at 10 mL intervals. Loss of polySBMA was measured using total organic carbon analysis, and membrane samples were characterized using x-ray diffraction, scanning electron microscopy, and optical profilometry. The coated membrane samples decreased initial fouling rate by 27% and secondary fouling rate by 24%. Similarly, they displayed a 30% decrease in irreversible fouling during the initial fouling stage, and a 27% decrease in irreversible fouling in the secondary fouling stage; however, retention of polySBMA sufficient for improved performance was not conclusive. The addition of chemical disinfectants into drinking water treatment processes results in the formation of compounds called disinfection by-products (DBPs). The formation of DBPs occurs when common chemical disinfectants (i.e. chlorine) react with organic material. The harmful effects of DBP exposure require that they be monitored and controlled for public safety. This work investigated the ability of nanostructured hematite derived from ferroxane nanoparticles to remove organic precursors to DBPs in the form of humic acid via adsorption processes. The results show that p

  14. Contributions of solar-wind induced potential sputtering to the lunar surface erosion rate and it's exosphere

    Science.gov (United States)

    Alnussirat, S. T.; Barghouty, A. F.; Edmunson, J. E.; Sabra, M. S.; Rickman, D. L.

    2018-04-01

    Sputtering of lunar regolith by solar-wind protons and heavy ions with kinetic energies of about 1 keV/amu is an important erosive process that affects the lunar surface and exosphere. It plays an important role in changing the chemical composition and thickness of the surface layer, and in introducing material into the exosphere. Kinetic sputtering is well modeled and understood, but understanding of mechanisms of potential sputtering has lagged behind. In this study we differentiate the contributions of potential sputtering from the standard (kinetic) sputtering in changing the chemical composition and erosion rate of the lunar surface. Also we study the contribution of potential sputtering in developing the lunar exosphere. Our results show that potential sputtering enhances the total characteristic sputtering erosion rate by about 44%, and reduces sputtering time scales by the same amount. Potential sputtering also introduces more material into the lunar exosphere.

  15. THE EFFECTS OF CRACKING ON THE SURFACE POTENTIAL OF ICY GRAINS IN SATURN’S E-RING: LABORATORY STUDIES

    Energy Technology Data Exchange (ETDEWEB)

    Bu, Caixia; Bahr, David A.; Dukes, Catherine A.; Baragiola, Raúl A., E-mail: cb8nw@virginia.edu [Laboratory for Astrophysics and Surface Physics, Materials Science and Engineering, University of Virginia, Charlottesville, VA 22904 (United States)

    2016-07-10

    Within Saturn's E-ring, dust grains are coated by water vapor co-released with ice grains from the geyser-like eruptions of Enceladus. These ice-coated grains have intrinsic surface potential and interact synergistically with the ions and electrons of Saturn's magnetospheric plasmas. We perform laboratory experiments to investigate the effects of water-ice growth on the surface potential, using amorphous solid water (ASW) films. We estimate the growth of the surface potential to be ∼ 2.5 mV (Earth) yr{sup 1} and 112 mV yr{sup 1} for E-ring grains at ∼4.5 R {sub s} and 3.95 R {sub s} outside Enceladus’s plume, respectively. In addition, our measurements show that the linear relationship between the surface potential and the film thickness, as described in previous studies, has an upper limit, where the film spontaneously cracks above a porosity-dependent critical thickness. Heating of the cracked films with (and without) deposited charge shows that significant positive (and negative) surface potentials are retained at temperatures above 110 K, contrary to the minimal values (roughly zero) for thin, transparent ASW films. The significant surface potentials observed on micron-scale cracked ice films after thermal cycling, (5–20) V, are consistent with Cassini measurements, which indicate a negative charge of up to 5 V for E-ring dust particles at ∼5 R {sub s}. Therefore, the native grain surface potential resulting from water-vapor coating must be included in modeling studies of interactions between E-ring icy surfaces and Saturn's magnetospheric plasma.

  16. D2 dissociative adsorption on and associative desorption from Si(100): Dynamic consequences of an ab initio potential energy surface

    DEFF Research Database (Denmark)

    Luntz, A. C.; Kratzer, Peter

    1996-01-01

    favors the symmetric one. Under the conditions of many experiments, either could dominate. The calculations show quite weak dynamic coupling to the Si lattice for both paths, i.e., weak surface temperature dependences to dissociation and small energy loss to the lattice upon desorption......Dynamical calculations are reported for D-2 dissociative chemisorption on and associative desorption from a Si(100) surface. These calculations use the dynamically relevant effective potential which is based on an ab initio potential energy surface for the ''pre-paired'' species. Three coordinates...

  17. Surface and zeta-potentials of silver halide single crystals: pH-dependence in comparison to particle systems

    International Nuclear Information System (INIS)

    Selmani, Atiða; Kallay, Nikola; Preočanin, Tajana; Lützenkirchen, Johannes

    2014-01-01

    We have carried out surface and zeta-potential measurements on AgCl and AgBr single crystals. As for particle systems we find that, surprisingly and previously unnoted, the zeta-potential exhibits pH-dependence, while the surface potential does not. A possible interpretation of these observations is the involvement of water ions in the interfacial equilibria and in particular, stronger affinity of the hydroxide ion compared to the proton. The pH-dependence of the zeta-potential can be suppressed at sufficiently high silver concentrations, which agrees with previous measurements in particle systems where no pH-dependence was found at high halide ion concentrations. The results suggest a subtle interplay between the surface potential determining the halide and silver ion concentrations, and the water ions. Whenever the charge due to the halide and silver ions is sufficiently high, the influence of the proton/hydroxide ion on the zeta-potential vanishes. This might be related to the water structuring at the relevant interfaces which should be strongly affected by the surface potential. Another interesting observation is accentuation of the assumed water ion effect on the zeta-potential at the flat single crystal surfaces compared to the corresponding silver halide colloids. Previous generic MD simulations have indeed predicted that hydroxide ion adsorption is accentuated on flat/rigid surfaces. A thermodynamic model for AgI single crystals was developed to describe the combined effects of iodide, silver and water ions, based on two independently previously published models for AgI (that only consider constituent and background electrolyte ions) and inert surfaces (that only consider water and background electrolyte ions). The combined model correctly predicts all the experimentally observed trends. (paper)

  18. Artificial Niches for Stromal Stem Cells as a Potential Instrument for the Design of the Surface of Biomimetic Osteogenic Materials

    Science.gov (United States)

    Khlusov, I. A.; Khlusova, M. Yu.; Pichugin, V. F.; Sharkeev, Yu. P.; Legostaeva, E. V.

    2014-02-01

    A relationship between the topography of rough calcium phosphate surfaces having osteogenic niche-reliefs and the electrostatic potential of these surfaces as a possible instrument to control stromal stem cells has been investigated. The in vitro culture of human lung prenatal stromal cells on nanostructured/ultrafine-grained VT1.0 titanium alloy plates with bilateral rough calcium phosphate (CaP) microarc coating was used. It was established that the amplitude of the electret CaP surface potential linearly increased with increasing area of valleys (sockets), and the negative charge is formed on the socket surface. The area of alkaline phosphatase staining (the marker of osteoblast maturation and differentiation) of adherent CD34- CD44+ cells increases linearly with increasing area of artificial microterritory (socket) of the CaP surface occupied with each cell. The negative electret potential in valleys (sockets) of microarc CaP coatings can be the physical mechanism mediating the influence of the surface topography on osteogenic maturation and differentiation of cells in vitro. This mechanism can be called "niche-potential" and can be used as an instrument for biomimetic modification of smooth CaP surfaces to strengthen their integration with the bone tissue.

  19. Therapeutic potential of trichostatin A to control inflammatory and fibrogenic disorders of the ocular surface.

    Science.gov (United States)

    Kitano, Ai; Okada, Yuka; Yamanka, Osamu; Shirai, Kumi; Mohan, Rajiv R; Saika, Shizuya

    2010-12-31

    To examine the effects of a histone deacetylase inhibitor, Trichostatin A (TSA), on the behavior of macrophages and subconjunctival fibroblasts in vitro and on ocular surface inflammation and scarring in vivo using an alkali burn wound healing model. Effects of TSA on expression of inflammation-related growth factors or collagen I were examined by real-time RT-PCR or immunoassay in mouse macrophages or human subconjunctival fibroblasts. Effects of TSA on trans forming growth factor β (TGFβ)/Smad signaling were evaluated with western blotting and/or immunocytochemistry. Alkali-burn injuries on the eyes of mice were performed with three µl of 0.5 N NaOH under general and topical anesthesia. TSA (600 µg/Kg daily) or vehicle was administered to animals via intraperitoneal (i.p.) injection. Histology and real-time RT-PCR investigations evaluated the effects of TSA on the healing process of the cornea. TSA inhibited TGFβ 1 and vascular endothelial growth factor (VEGF) expression in macrophages, and TGFβ1 and collagen I in ocular fibroblasts. It elevated the expression of 5'-TG-3'-interacting factor (TGIF) and Smad7 in fibroblasts and blocked nuclear translocation of phospho-Smad2. Real-time PCR and immunocytochemistry studies showed that systemic administration of TSA suppressed the inflammation and fibrotic response in the stroma and accelerated epithelial healing in the alkali-burned mouse cornea. Systemic administration of TSA reduces inflammatory and fibrotic responses in the alkali-burned mouse ocular surface in vivo. The mechanisms of action involve attenuation of Smad signal in mesenchymal cells and reduction in the activation and recruitment of macrophages. TSA has the potential to treat corneal scarring in vivo.

  20. The dependence of maize (Zea mays hybrids yielding potential on the water amounts reaching the soil surface

    Directory of Open Access Journals (Sweden)

    Kresović Branka

    2013-01-01

    Full Text Available The aim of the present study was to observe the response of maize hybrids under rainfed and irrigation conditions of the soil in order to establish the dependence of yielding potential on the water amounts reaching the soil surface during the growing season. The four-replicate trail was set up according to the randomised complete-block design on chernozem. Pre-watering soil moisture was approximately 70% of field water capacity, and soil moisture was established thermogravimetrically. During the five-year studies, the following differences in yields could be as follows: 12.68 t ha-1 (ZP 341; 12.76 t ha-1 (ZP 434; 13.17 t ha-1 (ZP 578; 14.03 t ha-1 (ZP 684 and 13.75 t ha-1 (ZP 704 under conditions of 440 mm, 440 mm, 424 mm, 457 mm and 466 mm of water, respectively. The hybrid ZP 341, i.e. ZP 578 expressed the highest, i.e. the lowest tolerance in dry relative seasons, respectively. The reduction of the water amount for every 10 mm decreased the yield by 119.4 kg ha-1 (ZP 341, 156.7 kg ha-1 (ZP 434, 172.3 kg ha-1 (ZP 578, 148.9 kg ha-1 (ZP 684 and 151.1 kg ha-1 (ZP 704. [Projekat Ministarstva nauke Republike Srbije, br. TR 31037

  1. Microbial nitrogen transformation potential in surface run-off leachate from a tropical landfill

    International Nuclear Information System (INIS)

    Mangimbulude, Jubhar C.; Straalen, Nico M. van; Röling, Wilfred F.M.

    2012-01-01

    Highlights: ► Microbial nitrogen transformations can alleviate toxic ammonium discharge. ► Aerobic ammonium oxidation was rate-limiting in Indonesian landfill leachate. ►Organic nitrogen ammonification was most dominant. ► Anaerobic nitrate reduction and ammonium oxidation potential were also high. ► A two-stage aerobic-anaerobic nitrogen removal system needs to be implemented. - Abstract: Ammonium is one of the major toxic compounds and a critical long-term pollutant in landfill leachate. Leachate from the Jatibarang landfill in Semarang, Indonesia, contains ammonium in concentrations ranging from 376 to 929 mg N L −1 . The objective of this study was to determine seasonal variation in the potential for organic nitrogen ammonification, aerobic nitrification, anaerobic nitrate reduction and anaerobic ammonium oxidation (anammox) at this landfilling site. Seasonal samples from leachate collection treatment ponds were used as an inoculum to feed synthetic media to determine potential rates of nitrogen transformations. Aerobic ammonium oxidation potential ( −1 h −1 ) was more than a hundred times lower than the anaerobic nitrogen transformation processes and organic nitrogen ammonification, which were of the same order of magnitude. Anaerobic nitrate oxidation did not proceed beyond nitrite; isolates grown with nitrate as electron acceptor did not degrade nitrite further. Effects of season were only observed for aerobic nitrification and anammox, and were relatively minor: rates were up to three times higher in the dry season. To completely remove the excess ammonium from the leachate, we propose a two-stage treatment system to be implemented. Aeration in the first leachate pond would strongly contribute to aerobic ammonium oxidation to nitrate by providing the currently missing oxygen in the anaerobic leachate and allowing for the growth of ammonium oxidisers. In the second pond the remaining ammonium and produced nitrate can be converted by a

  2. Near-surface geothermal potential assessment of the region Leogang - Saalbach-Hinterglemm in Salzburg, Austria

    Science.gov (United States)

    Bottig, Magdalena; Rupprecht, Doris; Hoyer, Stefan

    2017-04-01

    Within the EU-funded Alpine Space project GRETA (Near-surface Geothermal Resources in the Territory of the Alpine space), a potential assessment for the use of near-surface geothermal energy is being performed. The focus region for Austria is represented by the two communities Leogang and Saalbach-Hinterglemm where settlements are located in altitudes of about 800 - 1.000 m. In these communities, as well as in large parts of the alpine space region in Austria, winter sports tourism is an important economic factor. The demand for heating and domestic hot water in this region of about 6.000 inhabitants rises significantly in the winter months due to around 2 million guest nights per year. This makes clear why the focus is on touristic infrastructure like alpine huts or hotels. It is a high-altitude area with a large number of remote houses, thus district-heating is not ubiquitous - thus, near-surface geothermal energy can be a useful solution for a self-sufficient energy supply. The objective of detailed investigation within the project is, to which extent the elevation, the gradient and the orientation of the hillside influence the geothermal usability of the shallow underground. To predict temperatures in depths of up to 100 m and therefore make statements on the geothermal usability of a certain piece of land, it is necessary to attain a precise ground-temperature map which reflects the upper model boundary. As there are no ground temperature measurement stations within the region, the GBA has installed four monitoring stations. Two are located in the valley, at altitudes of about 800 m, and two in higher altitudes of about 1.200 m, one on a south- and one on a north-slope. Using a software invented by the University of Soil Sciences in Vienna a ground-temperature map will be calculated. The calculation is based on climatic data considering parameters like soil composition. Measured values from the installed monitoring stations will help to validate or to

  3. Adsorption of a single polymer chain on a surface: effects of the potential range.

    Science.gov (United States)

    Klushin, Leonid I; Polotsky, Alexey A; Hsu, Hsiao-Ping; Markelov, Denis A; Binder, Kurt; Skvortsov, Alexander M

    2013-02-01

    We investigate the effects of the range of adsorption potential on the equilibrium behavior of a single polymer chain end-attached to a solid surface. The exact analytical theory for ideal lattice chains interacting with a planar surface via a box potential of depth U and width W is presented and compared to continuum model results and to Monte Carlo (MC) simulations using the pruned-enriched Rosenbluth method for self-avoiding chains on a simple cubic lattice. We show that the critical value U(c) corresponding to the adsorption transition scales as W(-1/ν), where the exponent ν=1/2 for ideal chains and ν≈3/5 for self-avoiding walks. Lattice corrections for finite W are incorporated in the analytical prediction of the ideal chain theory U(c)≈(π(2)/24)(W+1/2)(-2) and in the best-fit equation for the MC simulation data U(c)=0.585(W+1/2)(-5/3). Tail, loop, and train distributions at the critical point are evaluated by MC simulations for 1≤W≤10 and compared to analytical results for ideal chains and with scaling theory predictions. The behavior of a self-avoiding chain is remarkably close to that of an ideal chain in several aspects. We demonstrate that the bound fraction θ and the related properties of finite ideal and self-avoiding chains can be presented in a universal reduced form: θ(N,U,W)=θ(NU(c),U/U(c)). By utilizing precise estimations of the critical points we investigate the chain length dependence of the ratio of the normal and lateral components of the gyration radius. Contrary to common expectations this ratio attains a limiting universal value /=0.320±0.003 only at N~5000. Finite-N corrections for this ratio turn out to be of the opposite sign for W=1 and for W≥2. We also study the N dependence of the apparent crossover exponent φ(eff)(N). Strong corrections to scaling of order N(-0.5) are observed, and the extrapolated value φ=0.483±0.003 is found for all values of W. The strong correction to scaling effects found here explain why

  4. Soluble Programmed Death 1 (PD-1) Is Decreased in Patients With Immune Thrombocytopenia (ITP): Potential Involvement of PD-1 Pathway in ITP Immunopathogenesis.

    Science.gov (United States)

    Birtas Atesoglu, Elif; Tarkun, Pinar; Demirsoy, Esra Terzi; Geduk, Ayfer; Mehtap, Ozgur; Batman, Adnan; Kaya, Fatih; Cekmen, Mustafa Baki; Gulbas, Zafer; Hacıhanefioglu, Abdullah

    2016-04-01

    Immune thrombocytopenia (ITP) is an autoimmune disease characterized by dysregulation of T cells. Programmed death (PD) 1 and programmed death 1 ligand 1 (PD-L1) are cosignaling molecules, and the major role of the PD-1 pathway is the inhibition of self-reactive T cells and to protect against autoimmune diseases. We measured levels of serum soluble PD 1 (sPD-1) and serum soluble PD-L1 (sPD-L1) in 67 patients with ITP (24 newly diagnosed ITP [ndITP], 43 chronic ITP [cITP]) and 21 healthy controls (HCs). We determined decreased serum sPD-1 levels both in patients with ndITP and in patients with cITP when compared to HC. Moreover, there was a positive correlation between sPD-1 levels and platelet counts. The sPD-L1 levels were decreased in patients with ndITP when compared to patients with cITP. This is the first study investigating PD-1 signaling pathway in ITP. Decreased sPD-1 levels may have a role in ITP pathogenesis as without the inhibitory regulation of PD-1, sustained activation of T cells may cause inflammatory responses which is the case in ITP. © The Author(s) 2014.

  5. Na+-glucose cotransporter SGLT1 protein in salivary glands: potential involvement in the diabetes-induced decrease in salivary flow.

    Science.gov (United States)

    Sabino-Silva, R; Freitas, H S; Lamers, M L; Okamoto, M M; Santos, M F; Machado, U F

    2009-03-01

    Oral health complications in diabetes include decreased salivary secretion. The SLC5A1 gene encodes the Na(+)-glucose cotransporter SGLT1 protein, which not only transports glucose, but also acts as a water channel. Since SLC5A1 expression is altered in kidneys of diabetic subjects, we hypothesize that it could also be altered in salivary glands, contributing to diabetic dysfunction. The present study shows a diabetes-induced decrease (p salivary secretion, which was accompanied by enhanced (p diabetic rats revealed that SGLT1 protein expression increased in the luminal membrane of ductal cells, which can stimulate water reabsorption from primary saliva. Furthermore, SGLT1 protein was reduced in myoepithelial cells of the parotid from diabetic animals, and that, by reducing cellular contractile activity, might also be related to reduced salivary flux. Six-day insulin-treated diabetic rats reversed all alterations. In conclusion, diabetes increases SLC5A1 gene expression in salivary glands, increasing the SGLT1 protein content in the luminal membrane of ductal cells, which, by increasing water reabsorption, might explain the diabetes-induced decrease in salivary secretion.

  6. Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

    Science.gov (United States)

    Schwenke, David W.; Jaffe, Richard L.; Chaban, Galina M.

    2016-01-01

    We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

  7. Curvularia Haloperoxidase: Antimicrobial Activity and Potential Application as a Surface Disinfectant

    Science.gov (United States)

    Hansen, Eva H.; Albertsen, Line; Schäfer, Thomas; Johansen, Charlotte; Frisvad, Jens C.; Molin, Søren; Gram, Lone

    2003-01-01

    A presumed antimicrobial enzyme system, the Curvularia haloperoxidase system, was examined with the aim of evaluating its potential as a sanitizing agent. In the presence of hydrogen peroxide, Curvularia haloperoxidase facilitates the oxidation of halides, such as chloride, bromide, and iodide, to antimicrobial compounds. The Curvularia haloperoxidase system caused several-log-unit reductions in counts of bacteria (Pseudomonas spp., Escherichia coli, Serratia marcescens, Aeromonas salmonicida, Shewanella putrefaciens, Staphylococcus epidermidis, and Listeria monocytogenes), yeasts (Candida sp. and Rhodotorula sp.), and filamentous fungi (Aspergillus niger, Aspergillus tubigensis, Aspergillus versicolor, Fusarium oxysporum, Penicillium chrysogenum, and Penicillium paxilli) cultured in suspension. Also, bacteria adhering to the surfaces of contact lenses were killed. The numbers of S. marcescens and S. epidermidis cells adhering to contact lenses were reduced from 4.0 and 4.9 log CFU to 1.2 and 2.7 log CFU, respectively, after treatment with the Curvularia haloperoxidase system. The killing effect of the Curvularia haloperoxidase system was rapid, and 106 CFU of E. coli cells/ml were eliminated within 10 min of treatment. Furthermore, the antimicrobial effect was short lived, causing no antibacterial effect against E. coli 10 min after the system was mixed. Bovine serum albumin (1%) and alginate (1%) inhibited the antimicrobial activity of the Curvularia haloperoxidase system, whereas glucose and Tween 20 did not affect its activity. In conclusion, the Curvularia haloperoxidase system is an effective sanitizing system and has the potential for a vast range of applications, for instance, for disinfection of contact lenses or medical devices. PMID:12902249

  8. Comparing potential recharge estimates from three Land Surface Models across the Western US

    Science.gov (United States)

    NIRAULA, REWATI; MEIXNER, THOMAS; AJAMI, HOORI; RODELL, MATTHEW; GOCHIS, DAVID; CASTRO, CHRISTOPHER L.

    2018-01-01

    Groundwater is a major source of water in the western US. However, there are limited recharge estimates available in this region due to the complexity of recharge processes and the challenge of direct observations. Land surface Models (LSMs) could be a valuable tool for estimating current recharge and projecting changes due to future climate change. In this study, simulations of three LSMs (Noah, Mosaic and VIC) obtained from the North American Land Data Assimilation System (NLDAS-2) are used to estimate potential recharge in the western US. Modeled recharge was compared with published recharge estimates for several aquifers in the region. Annual recharge to precipitation ratios across the study basins varied from 0.01–15% for Mosaic, 3.2–42% for Noah, and 6.7–31.8% for VIC simulations. Mosaic consistently underestimates recharge across all basins. Noah captures recharge reasonably well in wetter basins, but overestimates it in drier basins. VIC slightly overestimates recharge in drier basins and slightly underestimates it for wetter basins. While the average annual recharge values vary among the models, the models were consistent in identifying high and low recharge areas in the region. Models agree in seasonality of recharge occurring dominantly during the spring across the region. Overall, our results highlight that LSMs have the potential to capture the spatial and temporal patterns as well as seasonality of recharge at large scales. Therefore, LSMs (specifically VIC and Noah) can be used as a tool for estimating future recharge rates in data limited regions. PMID:29618845

  9. Surface-Enhanced Separation of Water from Hydrocarbons: Potential Dewatering Membranes for the Catalytic Fast Pyrolysis of Pine Biomass

    Energy Technology Data Exchange (ETDEWEB)

    Engtrakul, Chaiwat; Hu, Michael Z.; Bischoff, Brian L.; Jang, Gyoung G.

    2016-10-20

    The impact of surface-selective coatings on water permeation through a membrane when exposed to catalytic fast pyrolysis (CFP) vapor products was studied by tailoring the surface properties of the membrane coating from superhydrophilic to superhydrophobic. Our approach used high-performance architectured surface-selective (HiPAS) membranes that were inserted after a CFP reactor. At this insertion point, the inner wall surface of a tubular membrane was exposed to a mixture of water and upgraded product vapors, including light gases and deoxygenated hydrocarbons. Under proper membrane operating conditions, a high selectivity for water over one-ring upgraded biomass pyrolysis hydrocarbons was observed as a result of a surface-enhanced capillary condensation process. Owing to this surface-enhanced effect, HiPAS membranes have the potential to enable high flux separations, suggesting that water can be selectively removed from the CFP product vapors.

  10. Evaluation of fitting functions for the representation of an O(3P)+H2 potential energy surface. I

    International Nuclear Information System (INIS)

    Wagner, A.F.; Schatz, G.C.; Bowman, J.M.

    1981-01-01

    The DIM surface of Whitlock, Muckerman, and Fisher for the O( 3 P)+H 2 system is used as a test case to evaluate the usefulness of a variety of fitting functions for the representation of potential energy surfaces. Fitting functions based on LEPS, BEBO, and rotated Morse oscillator (RMO) forms are examined. Fitting procedures are developed for combining information about a small portion of the surface and the fitting function to predict where on the surface more information must be obtained to improve the accuracy of the fit. Both unbiased procedures and procedures heavily biased toward the saddle point region of the surface are investigated. Collinear quasiclassical trajectory calculations of the reaction rate constant and one and three dimensional transition state theory rate constant calculations are performed and compared for selected fits and the exact DIM test surface. Fitting functions based on BEBO and RMO forms are found to give quite accurate results

  11. Conformational Explosion: Understanding the Complexity of the Para-Dialkylbenzene Potential Energy Surfaces

    Science.gov (United States)

    Mishra, Piyush; Hewett, Daniel M.; Zwier, Timothy S.

    2017-06-01

    This talk focuses on the single-conformation spectroscopy of small-chain para-dialkylbenzenes. This work builds on previous studies from our group on long-chain n-alkylbenzenes that identified the first folded structure in octylbenzene. The dialkylbenzenes are representative of a class of molecules that are common components of coal and aviation fuel and are known to be present in vehicle exhaust. We bring the molecules para-diethylbenzene, para-dipropylbenzene and para-dibutylbenzene into the gas phase and cool the molecules in a supersonic expansion. The jet-cooled molecules are then interrogated using laser-induced fluorescence excitation, fluorescence dip IR spectroscopy (FDIRS) and dispersed fluorescence. The LIF spectra in the S_{0}-S_{1} origin region show dramatic increases in the number of resolved transitions with increasing length of alkyl chains, reflecting an explosion in the number of unique low-energy conformations formed when two independent alkyl chains are present. Since the barriers to isomerization of the alkyl chain are similar in size, this results in an 'egg carton' shape to the potential energy surface. We use a combination of electronic frequency shift and alkyl CH stretch infrared spectra to generate a consistent set of conformational assignments.

  12. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    Science.gov (United States)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  13. Potential of cancer screening with serum surface-enhanced Raman spectroscopy and a support vector machine

    International Nuclear Information System (INIS)

    Li, S X; Zhang, Y J; Zeng, Q Y; Li, L F; Guo, Z Y; Liu, Z M; Xiong, H L; Liu, S H

    2014-01-01

    Cancer is the most common disease to threaten human health. The ability to screen individuals with malignant tumours with only a blood sample would be greatly advantageous to early diagnosis and intervention. This study explores the possibility of discriminating between cancer patients and normal subjects with serum surface-enhanced Raman spectroscopy (SERS) and a support vector machine (SVM) through a peripheral blood sample. A total of 130 blood samples were obtained from patients with liver cancer, colonic cancer, esophageal cancer, nasopharyngeal cancer, gastric cancer, as well as 113 blood samples from normal volunteers. Several diagnostic models were built with the serum SERS spectra using SVM and principal component analysis (PCA) techniques. The results show that a diagnostic accuracy of 85.5% is acquired with a PCA algorithm, while a diagnostic accuracy of 95.8% is obtained using radial basis function (RBF), PCA–SVM methods. The results prove that a RBF kernel PCA–SVM technique is superior to PCA and conventional SVM (C-SVM) algorithms in classification serum SERS spectra. The study demonstrates that serum SERS, in combination with SVM techniques, has great potential for screening cancerous patients with any solid malignant tumour through a peripheral blood sample. (letters)

  14. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    International Nuclear Information System (INIS)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-01-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S 0 ) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm −1 . The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm −1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction

  15. Toward the detection of the triatomic negative ion SPN-: Spectroscopy and potential energy surfaces

    Science.gov (United States)

    Trabelsi, Tarek; Hochlaf, Majdi; Francisco, Joseph S.

    2018-04-01

    High level theoretical calculations using coupled-cluster theory were performed to provide an accurate description of the electronic structure, spectroscopic properties, and stability of the triatomic negative ion comprising S, N, and P. The adiabatic electron affinities (AEAs) and vertical detachment energies (VDEs) of PNS, SPN, PSN, and cyc-PSN were calculated. The predicted AEA and VDE of the linear SPN isomer are large: 2.24 and 3.04 eV, respectively. The potential energy surfaces (PESs) of the lowest-lying electronic states of the SPN- isomer along the PN and SP bond lengths and bond angle were mapped. A set of spectroscopic parameters for SPN-, PNS-, and PSN- in their electronic ground states is obtained from the 3D PESs to help detect these species in the gas phase. The electronic excited state SPN-(12A″) is predicted to be stable with a long lifetime calculated to be 189.7 μs. The formation of SPN- in its electronic ground state through the bimolecular collision between S- + PN and N + PS- is also discussed.

  16. Design and surface modification of potential luminomagnetic nanocarriers for biomedical applications

    International Nuclear Information System (INIS)

    Dutta, Ranu K.; Sharma, Prashant K.; Pandey, Avinash C.

    2010-01-01

    Targeted delivery of therapeutics possesses the potential to localize therapeutic agents to a specific tissue as a mechanism to enhance treatment efficacy and mitigate side effects. Moeities that combine imaging and therapeutic modalities in a single macromolecular construct may confer advantages in the development and applications of nanomedicine. Here is an insight into the synthesis of luminomagnetic (luminescent and magnetic, simultaneously) nanocarriers of ZnO:Fe, synthesized by a simple co-precipitation method and surface modified by the ligand folate. This functionalized luminomagnetic nanocarrier system is a bioconjugation approach which combines the specificity of folate receptors on cancer cells with the excellent optical and magnetic properties of the nanoparticles so as to develop biocompatible molecular imaging agents, drug delivery systems, and hyperthermia agents. The vibrating sample magnetometer (VSM) studies showed clear hysteresis loops having coercivity 5.1 mT with corresponding magnetization of remanence 7.6 x 10 -3 emu/g, indicating strong magnetic character of the samples. X-ray diffraction (XRD) and transmission electron microscopy (TEM) measurements show that these nanoparticles are spherical with 6-9 nm size and hence are quite appropriate for in vivo applications as well. The immobilization of folic acid was confirmed by fourier transform infrared (FTIR) analysis. All these properties make these luminomagnetic nanocarriers one of the most feasible candidates for folate receptor-mediated biomedical applications.

  17. Imaging a multidimensional multichannel potential energy surface: Photodetachment of H(-)(NH3) and NH4 (.).

    Science.gov (United States)

    Hu, Qichi; Song, Hongwei; Johnson, Christopher J; Li, Jun; Guo, Hua; Continetti, Robert E

    2016-06-28

    Probes of the Born-Oppenheimer potential energy surfaces governing polyatomic molecules often rely on spectroscopy for the bound regions or collision experiments in the continuum. A combined spectroscopic and half-collision approach to image nuclear dynamics in a multidimensional and multichannel system is reported here. The Rydberg radical NH4 and the double Rydberg anion NH4 (-) represent a polyatomic system for benchmarking electronic structure and nine-dimensional quantum dynamics calculations. Photodetachment of the H(-)(NH3) ion-dipole complex and the NH4 (-) DRA probes different regions on the neutral NH4 PES. Photoelectron energy and angular distributions at photon energies of 1.17, 1.60, and 2.33 eV compare well with quantum dynamics. Photoelectron-photofragment coincidence experiments indicate dissociation of the nascent NH4 Rydberg radical occurs to H + NH3 with a peak kinetic energy of 0.13 eV, showing the ground state of NH4 to be unstable, decaying by tunneling-induced dissociation on a time scale beyond the present scope of multidimensional quantum dynamics.

  18. Anticancer drugs in Portuguese surface waters - Estimation of concentrations and identification of potentially priority drugs.

    Science.gov (United States)

    Santos, Mónica S F; Franquet-Griell, Helena; Lacorte, Silvia; Madeira, Luis M; Alves, Arminda

    2017-10-01

    Anticancer drugs, used in chemotherapy, have emerged as new water contaminants due to their increasing consumption trends and poor elimination efficiency in conventional water treatment processes. As a result, anticancer drugs have been reported in surface and even drinking waters, posing the environment and human health at risk. However, the occurrence and distribution of anticancer drugs depend on the area studied and the hydrological dynamics, which determine the risk towards the environment. The main objective of the present study was to evaluate the risk of anticancer drugs in Portugal. This work includes an extensive analysis of the consumption trends of 171 anticancer drugs, sold or dispensed in Portugal between 2007 and 2015. The consumption data was processed aiming at the estimation of predicted environmental loads of anticancer drugs and 11 compounds were identified as potentially priority drugs based on an exposure-based approach (PEC b > 10 ng L -1 and/or PEC c > 1 ng L -1 ). In a national perspective, mycophenolic acid and mycophenolate mofetil are suspected to pose high risk to aquatic biota. Moderate and low risk was also associated to cyclophosphamide and bicalutamide exposition, respectively. Although no evidences of risk exist yet for the other anticancer drugs, concerns may be associated with long term effects. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays

    Science.gov (United States)

    Eckert, Sebastian; da Cruz, Vinícius Vaz; Gel'mukhanov, Faris; Ertan, Emelie; Ignatova, Nina; Polyutov, Sergey; Couto, Rafael C.; Fondell, Mattis; Dantz, Marcus; Kennedy, Brian; Schmitt, Thorsten; Pietzsch, Annette; Odelius, Michael; Föhlisch, Alexander

    2018-05-01

    The concept of the potential-energy surface (PES) and directional reaction coordinates is the backbone of our description of chemical reaction mechanisms. Although the eigenenergies of the nuclear Hamiltonian uniquely link a PES to its spectrum, this information is in general experimentally inaccessible in large polyatomic systems. This is due to (near) degenerate rovibrational levels across the parameter space of all degrees of freedom, which effectively forms a pseudospectrum given by the centers of gravity of groups of close-lying vibrational levels. We show here that resonant inelastic x-ray scattering (RIXS) constitutes an ideal probe for revealing one-dimensional cuts through the ground-state PES of molecular systems, even far away from the equilibrium geometry, where the independent-mode picture is broken. We strictly link the center of gravity of close-lying vibrational peaks in RIXS to a pseudospectrum which is shown to coincide with the eigenvalues of an effective one-dimensional Hamiltonian along the propagation coordinate of the core-excited wave packet. This concept, combined with directional and site selectivity of the core-excited states, allows us to experimentally extract cuts through the ground-state PES along three complementary directions for the showcase H2O molecule.

  20. Explicit correlation treatment of the potential energy surface of CO{sub 2} dimer

    Energy Technology Data Exchange (ETDEWEB)

    Kalugina, Yulia N., E-mail: kalugina@phys.tsu.ru [Tomsk State University, 36 Lenin Ave., Tomsk 634050 (Russian Federation); Buryak, Ilya A. [Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, Moscow (Russian Federation); Chemistry Department, Lomonosov Moscow State University, Moscow (Russian Federation); Ajili, Yosra [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-La-Vallée (France); Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA Université de Tunis El Manar (Tunisia); Vigasin, Andrei A. [Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, Moscow (Russian Federation); Jaidane, Nejm Eddine [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications - LSAMA Université de Tunis El Manar (Tunisia); Hochlaf, Majdi [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 Bd Descartes, 77454 Marne-La-Vallée (France)

    2014-06-21

    We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO{sub 2}){sub 2}. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that “Slipped Parallel” is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO{sub 2} supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO{sub 2} capture and sequestration. This allows deep understanding, at the microscopic level, of these processes.

  1. Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

    Science.gov (United States)

    Bellucci, Michael A; Coker, David F

    2011-07-28

    We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

  2. MiR-133b is frequently decreased in gastric cancer and its overexpression reduces the metastatic potential of gastric cancer cells

    International Nuclear Information System (INIS)

    Zhao, Yu; Zhu, Zhenggang; Huang, Jie; Zhang, Li; Qu, Ying; Li, Jianfang; Yu, Beiqin; Yan, Min; Yu, Yingyan; Liu, Bingya

    2014-01-01

    Emerging evidence has shown that microRNAs are involved in gastric cancer development and progression. Here we examine the role of miR-133b in gastric cancer. Quantitative real-time PCR analysis was performed in 140 patient gastric cancer tissues and 8 gastric cancer cell lines. The effects of miR-133b in gastric cancer cells metastasis were examined by scratch assay, transwell migration and matrigel invasion. In vivo effects of miR-133b were examined in an intraperitoneal mouse tumor model. Targets of miR-133b were predicted by bioinformatics tools and validated by luciferase reporter analyses, western blot, and quantitative real-time PCR. MiR-133b was significantly downregulated in 70% (98/140) of gastric cancer patients. Expression of miR-133b was negatively correlated with lymph node metastasis of gastric cancer in patients. Similarly, the expression of miR-133b was significantly lower in seven tested gastric cancer cell lines than in the immortalized non-cancerous GES-1 gastric epithelial cells. Overexpression of miR-133b markedly inhibited metastasis of gastric cancer cells in vitro and in vivo. Moreover, the transcriptional factor Gli1 was identified as a direct target for miR-133b. Level of Gli1 protein but not mRNA was decreased by miR-133b. Activity of luciferase with Gli1 3′-untranslated region was markedly decreased by miR-133b in gastric cancer cells. Gli1 target genes, OPN and Zeb2, were also inhibited by miR133b. MiR-133b is frequently decreased in gastric cancer. Overexpression of miR-133b inhibits cell metastasis in vitro and in vivo partly by directly suppressing expression of Gli1 protein. These results suggested that miR-133b plays an important role in gastric cancer metastasis

  3. Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

    International Nuclear Information System (INIS)

    Noordhoek, Mark J.; Liang, Tao; Chiang, Tsu-Wu; Sinnott, Susan B.; Phillpot, Simon R.

    2014-01-01

    Highlights: • An interatomic potential for zirconium–zirconium oxide–zirconium hydride is presented. • Diffusion of oxygen and hydrogen into Zr (0 0 0 1). • Deposition of O 2 and H 2 O on low-index Zr surfaces. • Surface structure affects resulting corrosion behavior. - Abstract: A charge-optimized many-body (COMB) potential is proposed for the zirconium–zirconium oxide–zirconium hydride system. This potential is developed to describe the energetics of the interactions of oxygen and hydrogen with zirconium metal. We perform classical molecular dynamics simulations showing the initial corrosion behavior of three low-index zirconium surfaces via the deposition of O 2 and H 2 O molecules. The basal (0 0 0 1) surface shows greater resistance to oxygen diffusion than the prism (101 ¯ 0) and (112 ¯ 0) surfaces. We suggest ways in which the surface structure has a unique role in the experimentally observed enhanced corrosion of the prism surfaces

  4. Progressive decrease in the potential usefulness of meningococcal serogroup B vaccine (4CMenB, Bexsero® in Gipuzkoa, Northern Spain.

    Directory of Open Access Journals (Sweden)

    Emilio Pérez-Trallero

    Full Text Available The effectiveness of a vaccine is determined not only by the immunogenicity of its components, but especially by how widely it covers the disease-causing strains circulating in a given region. Because vaccine coverage varies over time, this study aimed to detect possible changes that could affect vaccine protection during a specific period in a southern European region. The 4CMenB vaccine is licensed for use in Europe, Canada, and Australia and is mainly directed against Neisseria meningitidis serogroup B. This vaccine contains four main immunogenic components: three recombinant proteins, FHbp, Nhba and NadA, and an outer membrane vesicle [PorA P1.4]. The allelic distribution of FHbp, Nhba, NadA, and PorA antigens in 82 invasive isolates (B and non-B serogroups isolated from January 2008 to December 2013 were analyzed. 4CMenB was likely protective against 61.8% and 50% of serogroup B and non-B meningococci, respectively, in the entire period, but between 2012 and 2013, the predicted protection fell below 45% (42.1% for serogroup B isolates.The observed decreasing trend in the predicted protection during the 6 years of the study (Χ2 for trend  = 4.68, p = 0.03 coincided with a progressive decrease of several clonal complexes (e.g., cc11, cc32 and cc41/44, which had one or more antigens against which the vaccine would offer protection.

  5. The Role of Water Distribution Controlled by Transmembrane Potentials in the Cytochrome c-Cardiolipin Interaction: Revealing from Surface-Enhanced Infrared Absorption Spectroscopy.

    Science.gov (United States)

    Zeng, Li; Wu, Lie; Liu, Li; Jiang, Xiue

    2017-11-02

    The interaction of cytochrome c (cyt c) with cardiolipin (CL) plays a crucial role in apoptotic functions, however, the changes of the transmembrane potential in governing the protein behavior at the membrane-water interface have not been studied due to the difficulties in simultaneously monitoring the interaction and regulating the electric field. Herein, surface-enhanced infrared absorption (SEIRA) spectroelectrochemistry is employed to study the mechanism of how the transmembrane potentials control the interaction of cyt c with CL membranes by regulating the electrode potentials of an Au film. When the transmembrane potential decreases, the water content at the interface of the membranes can be increased to slow down protein adsorption through decreasing the hydrogen-bond and hydrophobic interactions, but regulates the redox behavior of CL-bound cyt c through a possible water-facilitated proton-coupled electron transfer process. Our results suggest that the potential drop-induced restructure of the CL conformation and the hydration state could modify the structure and function of CL-bound cyt c on the lipid membrane. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Homodimers of Vanillin and Apocynin Decrease the Metastatic Potential of Human Cancer Cells by Inhibiting the FAK/PI3K/Akt Signaling Pathway.

    Science.gov (United States)

    Jantaree, Phatcharida; Lirdprapamongkol, Kriengsak; Kaewsri, Wilailak; Thongsornkleeb, Charnsak; Choowongkomon, Kiattawee; Atjanasuppat, Korakot; Ruchirawat, Somsak; Svasti, Jisnuson

    2017-03-22

    The spread of cancer cells to distant organs, in a process called metastasis, is the main factor that contributes to most death in cancer patients. Vanillin, the vanilla flavoring agent, has been shown to suppress metastasis in a mouse model. Here, we evaluated the antimetastatic potential of the food additive divanillin, the homodimer of vanillin, and their structurally related compounds, apocynin and diapocynin, in hepatocellular carcinoma cells. The Transwell invasion assay showed that the dimeric forms exhibited a potency higher than those of vanillin and apocynin in inhibiting invasion, with IC 50 values of 23.3 ± 7.4 to 41.3 ± 4.2 μM for the dimers, which are 26-34-fold lower than IC 50 values of vanillin and apocynin (p vanillin and apocynin to the Y397 pocket of the FAK FERM domain. Thus, the food additive divanillin has antimetastatic potential greater than that of the flavoring agent vanillin.

  7. Phase contribution of image potential on empty quantum well States in pb islands on the cu(111) surface.

    Science.gov (United States)

    Yang, M C; Lin, C L; Su, W B; Lin, S P; Lu, S M; Lin, H Y; Chang, C S; Hsu, W K; Tsong, Tien T

    2009-05-15

    We use scanning tunneling spectroscopy to explore the quantum well states in the Pb islands grown on a Cu(111) surface. Our observation demonstrates that the empty quantum well states, whose energy levels lie beyond 1.2 eV above the Fermi level, are significantly affected by the image potential. As the quantum number increases, the energy separation between adjacent states is shrinking rather than widening, contrary to the prediction for a square potential well. By simply introducing a phase factor to reckon the effect of the image potential, the shrinking behavior of the energy separation can be reasonably explained with the phase accumulation model. The model also reveals that there exists a quantum regime above the Pb surface in which the image potential is vanished. Moreover, the quasi-image-potential state in the tunneling gap is quenched because of the existence of the quantum well states.

  8. the proportion of lactobacilli and/or decreasing the proportion of potentially pathogenic bacteria and/or yeasts (ID 945) pursuant to Article 13(1) of Regulation (EC) No 1924/2006

    DEFF Research Database (Denmark)

    Tetens, Inge

    claims in relation to Lactobacillus rhamnosus GR-1 (ATCC 55826) in combination with Lactobacillus reuteri RC-14 (ATCC 55845) and defence against vaginal pathogens by increasing the proportion of lactobacilli and/or decreasing the proportion of potentially pathogenic bacteria and/or yeasts. The scientific...... to be the general female population. From the clarifications provided by Member States, the Panel assumes that the claimed effect refers to defence against vaginal pathogens by increasing the number of lactobacilli and/or decreasing potentially pathogenic bacteria and/or yeasts. The Panel considers that defence...... against vaginal pathogens by increasing the proportion of lactobacilli and/or decreasing the proportion of potentially pathogenic bacteria and/or yeasts is a beneficial physiological effect. No references were provided from which conclusions could be drawn for the scientific substantiation of the claim...

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

    Science.gov (United States)

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

    2018-01-01

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

  10. Mineral surface processes responsible for the decreased retardation (or enhanced mobilization) of 137Cs from HLW tank discharges. 1998 annual progress report

    International Nuclear Information System (INIS)

    Bertsch, P.M.; Zachara, J.M.

    1998-01-01

    'Cesium (137) is a major component of high level weapons waste. At Hanford, single shell tanks (SST''s) with high level wastes (HLW) have leaked supernate containing over 10 6 Ci of 137 Cs and other co-contaminants into the vadose zone. In select locations, 137 Cs has migrated further than expected from retardation experiments and performance assessment calculations. Deep 137 Cs migration has been observed beneath the SX tank farm at Hanford with REDOX wastes as the carrier causing regulatory and stakeholder concern. The causes for expedited migration are unclear. This research is investigating how the sorption chemistry of Cs on Hanford vadose zone sediments changes after contact with solutions characteristic of HLW. The central scientific hypothesis is that the high Na concentration of HLW will suppress surface-exchange reactions of Cs, except those to highly-selective frayed edge sites (FES) of the micaceous fraction. The authors further speculate that the concentrations, ion selectivity, and structural aspects of the FES will change after contact with HLW and that these changes will be manifest in the macroscopic sorption behavior of Cs. The authors believe that migration predictions of Cs can be improved substantially if such changes are understood and quantified. The research has three objectives: (1.) identify how the multi-component surface exchange behavior of Cs on Hanford sediments changes after contact with HLW simulants that span a range of relevant chemical (Na, OH, Al, K) and temperature conditions (23-80 C); (2) reconcile changes in sorption chemistry with microscopic and molecular changes in site distribution, chemistry, mineralogy, and surface structure of the micaceous fraction; (3) integrate mass-action-solution exchange measurements with changes in the structure/site distribution of the micaceous fraction to yield a multicomponent exchange model relevant to high ionic strength and hydroxide for prediction of environmental Cs sorption.'

  11. The interaction of MnH(X 7Sigma+) with He: ab initio potential energy surface and bound states.

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-07

    The potential energy surface of the ground state of the He-MnH(X (7)Sigma(+)) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the (3)He-MnH and (4)He-MnH complexes.

  12. The interaction of MnH(X 7Σ+) with He: Ab initio potential energy surface and bound states

    Science.gov (United States)

    Turpin, Florence; Halvick, Philippe; Stoecklin, Thierry

    2010-06-01

    The potential energy surface of the ground state of the He-MnH(X Σ7+) van der Waals complex is presented. Within the supermolecular approach of intermolecular energy calculations, a grid of ab initio points was computed at the multireference configuration interaction level using the aug-cc-pVQZ basis set for helium and hydrogen and the relativistic aug-cc-pVQZ-DK basis set for manganese. The potential energy surface was then fitted to a global analytical form which main features are discussed. As a first application of this potential energy surface, we present accurate calculations of bound energy levels of the H3e-MnH and H4e-MnH complexes.

  13. Detecting moisture status of pecan orchards and the potential of remotely-sensed surface reflectance data

    Science.gov (United States)

    Othman, Yahia Abdelrahman

    Demand for New Mexico's limited water resources coupled with periodic drought has increased the need to schedule irrigation of pecan orchards based on tree water status. The overall goal of this research was to develop advanced tree water status sensing techniques to optimize irrigation scheduling of pecan orchards. To achieve this goal, I conducted three studies in the La Mancha and Leyendecker orchards, both mature pecan orchards located in the Mesilla Valley, New Mexico. In the first study, I screened leaf-level physiological changes that occurred during cyclic irrigation to determine parameters that best represented changes in plant moisture status. Then, I linked plant physiological changes to remotely-sensed surface reflectance data derived from Landsat Thematic Mapper (TM) and Enhanced Thematic Mapper (ETM+). In the second study, I assessed the impact of water deficits that developed during the flood irrigation dry-down cycles on photosynthesis (A) and gas exchange and established preliminary water deficit thresholds of midday stem water potential (Psi smd) critical to A and gas exchange of pecans. In a third study, I investigated whether hyperspectral data obtained from a handheld spectroradiometer and multispectral remotely-sensed data derived from Landsat 7 ETM+ and Landsat 8 Operational Land Imager (OLI) could detect moisture status in pecans during cyclic flood irrigations. I conducted the first study simultaneously in both orchards. Leaf-level physiological responses and remotely-sensed surface reflectance data were collected from trees that were either well watered or in water deficit. Midday stem water potential was the best leaf-level physiological response to detect moisture status in pecans. Multiple linear regression between Psismd and vegetation indices revealed a significant relationship (R 2 = 0.54) in both orchards. Accordingly, I concluded that remotely-sensed multispectral data form Landsat TMETM+ holds promise for detecting the moisture

  14. XML-BSPM: an XML format for storing Body Surface Potential Map recordings.

    Science.gov (United States)

    Bond, Raymond R; Finlay, Dewar D; Nugent, Chris D; Moore, George

    2010-05-14

    The Body Surface Potential Map (BSPM) is an electrocardiographic method, for recording and displaying the electrical activity of the heart, from a spatial perspective. The BSPM has been deemed more accurate for assessing certain cardiac pathologies when compared to the 12-lead ECG. Nevertheless, the 12-lead ECG remains the most popular ECG acquisition method for non-invasively assessing the electrical activity of the heart. Although data from the 12-lead ECG can be stored and shared using open formats such as SCP-ECG, no open formats currently exist for storing and sharing the BSPM. As a result, an innovative format for storing BSPM datasets has been developed within this study. The XML vocabulary was chosen for implementation, as opposed to binary for the purpose of human readability. There are currently no standards to dictate the number of electrodes and electrode positions for recording a BSPM. In fact, there are at least 11 different BSPM electrode configurations in use today. Therefore, in order to support these BSPM variants, the XML-BSPM format was made versatile. Hence, the format supports the storage of custom torso diagrams using SVG graphics. This diagram can then be used in a 2D coordinate system for retaining electrode positions. This XML-BSPM format has been successfully used to store the Kornreich-117 BSPM dataset and the Lux-192 BSPM dataset. The resulting file sizes were in the region of 277 kilobytes for each BSPM recording and can be deemed suitable for example, for use with any telemonitoring application. Moreover, there is potential for file sizes to be further reduced using basic compression algorithms, i.e. the deflate algorithm. Finally, these BSPM files have been parsed and visualised within a convenient time period using a web based BSPM viewer. This format, if widely adopted could promote BSPM interoperability, knowledge sharing and data mining. This work could also be used to provide conceptual solutions and inspire existing formats

  15. Conformational explosion: Understanding the complexity of short chain para-dialkylbenzene potential energy surfaces

    Science.gov (United States)

    Mishra, Piyush; Hewett, Daniel M.; Zwier, Timothy S.

    2018-05-01

    The single-conformation ultraviolet and infrared spectroscopy of three short-chain para-dialkylbenzenes (para-diethylbenzene, para-dipropylbenzene, and para-dibutylbenzene) is reported for the jet-cooled, isolated molecules. The present study builds off previous work on single-chain n-alkylbenzenes, where an anharmonic local mode Hamiltonian method was developed to account for stretch-bend Fermi resonance in the alkyl CH stretch region [D. P. Tabor et al., J. Chem. Phys. 144, 224310 (2016)]. The jet-cooled molecules are interrogated using laser-induced fluorescence (LIF) excitation, fluorescence dip infrared spectroscopy, and dispersed fluorescence. The LIF spectra in the S1 ← S0 origin region show a dramatic increase in the number of resolved transitions with increasing length of the alkyl chains, reflecting an explosion in the number of unique low-energy conformations formed when two independent alkyl chains are present. Since the barriers to isomerization of the alkyl chain are similar in size, this results in an "egg carton" shaped potential energy surface. A combination of electronic frequency shift and alkyl CH stretch infrared spectra is used to generate a consistent set of conformational assignments. Using these experimental techniques in conjunction with computational methods, subsets of origin transitions in the LIF excitation spectrum can be classified into different conformational families. Two conformations are resolved in para-diethylbenzene, seven in para-dipropylbenzene, and about nineteen in para-dibutylbenzene. These chains are largely independent of each other as there are no new single-chain conformations induced by the presence of a second chain. A cursory LIF excitation scan of para-dioctylbenzene shows a broad congested spectrum at frequencies consistent with interactions of alkyl chains with the phenyl π cloud.

  16. Multi-surface segmentation of OCT images with AMD using sparse high order potentials.

    Science.gov (United States)

    Oliveira, Jorge; Pereira, Sérgio; Gonçalves, Luís; Ferreira, Manuel; Silva, Carlos A

    2017-01-01

    In age-related macular degeneration (AMD), the quantification of drusen is important because it is correlated with the evolution of the disease to an advanced stage. Therefore, we propose an algorithm based on a multi-surface framework for the segmentation of the limiting boundaries of drusen: the inner boundary of the retinal pigment epithelium + drusen complex (IRPEDC) and the Bruch's membrane (BM). Several segmentation methods have been considerably successful in segmenting retinal layers of healthy retinas in optical coherence tomography (OCT) images. These methods are successful because they incorporate prior information and regularization. Nonetheless, these factors tend to hinder the segmentation for diseased retinas. The proposed algorithm takes into account the presence of drusen and geographic atrophy (GA) related to AMD by excluding prior information and regularization just valid for healthy regions. However, even with this algorithm, prior information and regularization still cause the oversmoothing of drusen in some locations. Thus, we propose the integration of local shape prior in the form of a sparse high order potentials (SHOPs) into the algorithm to reduce the oversmoothing of drusen. The proposed algorithm was evaluated in a public database. The mean unsigned errors, relative to the average of two experts, for the inner limiting membrane (ILM), IRPEDC and BM were 2.94±2.69, 5.53±5.66 and 4.00±4.00 µ m, respectively. Drusen areas measurements were evaluated, relative to the average of two expert graders, by the mean absolute area difference and overlap ratio, which were 1579.7 ± 2106.8 µ m 2 and 0.78 ± 0.11, respectively.

  17. Cold collisions of SH- with He: Potential energy surface and rate coefficients

    Science.gov (United States)

    Bop, C. T.; Trabelsi, T.; Hammami, K.; Mogren Al Mogren, M.; Lique, F.; Hochlaf, M.

    2017-09-01

    Collisional energy transfer under cold conditions is of great importance from the fundamental and applicative point of view. Here, we investigate low temperature collisions of the SH- anion with He. We have generated a three-dimensional potential energy surface (PES) for the SH-(X1Σ+)-He(1S) van der Waals complex. The ab initio multi-dimensional interaction PES was computed using the explicitly correlated coupled cluster approach with simple, double, and perturbative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. The PES presents two minima located at linear geometries. Then, the PES was averaged over the ground vibrational wave function of the SH- molecule and the resulting two-dimensional PES was incorporated into exact quantum mechanical close coupling calculations to study the collisional excitation of SH- by He. We have computed inelastic cross sections among the 11 first rotational levels of SH- for energies up to 2500 cm-1. (De-)excitation rate coefficients were deduced for temperatures ranging from 1 to 300 K by thermally averaging the cross sections. We also performed calculations using the new PES for a fixed internuclear SH- distance. Both sets of results were found to be in reasonable agreement despite differences existing at low temperatures confirming that accurate predictions require the consideration of all internal degrees of freedom in the case of molecular hydrides. The rate coefficients presented here may be useful in interpreting future experimental work on the SH- negative ion colliding with He as those recently done for the OH--He collisional system as well as for possible astrophysical applications in case SH- would be detected in the interstellar medium.

  18. Surface localization of glucosylceramide during Cryptococcus neoformans infection allows targeting as a potential antifungal.

    Directory of Open Access Journals (Sweden)

    Ryan Rhome

    Full Text Available Cryptococcus neoformans (Cn is a significant human pathogen that, despite current treatments, continues to have a high morbidity rate especially in sub-Saharan Africa. The need for more tolerable and specific therapies has been clearly shown. In the search for novel drug targets, the gene for glucosylceramide synthase (GCS1 was deleted in Cn, resulting in a strain (Δgcs1 that does not produce glucosylceramide (GlcCer and is avirulent in mouse models of infection. To understand the biology behind the connection between virulence and GlcCer, the production and localization of GlcCer must be characterized in conditions that are prohibitive to the growth of Δgcs1 (neutral pH and high CO(2. These prohibitive conditions are physiologically similar to those found in the extracellular spaces of the lung during infection. Here, using immunofluorescence, we have shown that GlcCer localization to the cell surface is significantly increased during growth in these conditions and during infection. We further seek to exploit this localization by treatment with Cerezyme (Cz, a recombinant enzyme that metabolizes GlcCer, as a potential treatment for Cn. Cz treatment was found to reduce the amount of GlcCer in vitro, in cultures, and in Cn cells inhabiting the mouse lung. Treatment with Cz induced a membrane integrity defect in wild type Cn cells similar to Δgcs1. Cz treatment also reduced the in vitro growth of Cn in a dose and condition dependent manner. Finally, Cz treatment was shown to have a protective effect on survival in mice infected with Cn. Taken together, these studies have established the legitimacy of targeting the GlcCer and other related sphingolipid systems in the development of novel therapeutics.

  19. Decrease in lactobacilli in the intestinal microbiota of celiac children with a gluten-free diet, and selection of potentially probiotic strains.

    Science.gov (United States)

    Lorenzo Pisarello, María J; Vintiñi, Elisa O; González, Silvia N; Pagani, Florencia; Medina, Marcela S

    2015-01-01

    The intestinal microbiota would be implicated in pathology associated with celiac disease caused by an abnormal immune system reaction against gluten present in cereal grains. The objectives of this work were to detect through basic methods the changes in the composition of the most common genera of bacteria from the intestinal microbiota of symptom-free celiac disease children with a gluten-free diet compared with healthy children from Tucumán and to select lactobacilli (Lb) strains with probiotic potential from the feces of healthy children. Results demonstrated that the feces of celiac children with a gluten-free diet showed significantly lower counts of Lb (P LC4) showed the highest percentage of autoaggregation while Lactobacillus paracasei (LC9) showed high hydrophobicity. Based on these results, LC4 and LC9 were selected, and their use as potential probiotic strains to improve signs and symptoms associated with celiac disease is discussed. This is the first study performed in Argentina concerning the relationship between intestinal microbiota and celiac disease in celiac children with a gluten-free diet. In addition, the development of a probiotic food addressed towards celiac patients and designed with Lb isolated from the feces of healthy children from our province represents a promising alternative to improve the quality of life of celiac patients.

  20. Effects of microwave electric fields on the translational diffusion of dipolar molecules in surface potential: A simulation study

    Science.gov (United States)

    Kapranov, Sergey V.; Kouzaev, Guennadi A.

    2018-01-01

    Variations of effective diffusion coefficient of polar molecules exposed to microwave electric fields in a surface potential are studied by solving coupled stochastic differential equations of motion with a deterministic component of the surface force. Being an essential tool for the simulation interpretation, a theoretical approach to effective diffusion in surface potential is first developed. The effective diffusion coefficient is represented as the product of the normal diffusion coefficient and potential-dependent correction function, whose temperature dependence is close to the Arrhenius form. The analytically found zero-diffusion condition defines the state of thermal equilibrium at the surface. The diffusion of a water-like dipole molecule in the potential of graphite surface is simulated in the field-free conditions and in the presence of the alternating electric fields of various magnitude intensities and frequencies. Temperature dependence of the correction function exhibits field-induced variations of the effective Lennard-Jones energy parameter. It demonstrates maximum departure from the zero-field value at certain frequencies and intensities, which is associated with variations in the rotational dynamics. A concept of the amplitude-frequency resonance put forward to interpret the simulation results is explained using a heuristic reasoning and is corroborated by semi-quantitative considerations in terms of the Dissado-Hill cluster theory of dielectric relaxation.

  1. An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method

    International Nuclear Information System (INIS)

    Chen, Jun; Sun, Zhigang; Zhang, Dong H.

    2015-01-01

    A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface

  2. Suppression of adhesion-induced protein tyrosine phosphorylation decreases invasive and metastatic potentials of B16-BL6 melanoma cells by protein tyrosine kinase inhibitor genistein.

    Science.gov (United States)

    Yan, C; Han, R

    1997-01-01

    Protein tyrosine kinase (PTK) appears to be involved in the activation of signaling during cell attachment to and spreading on extracellular matrix (ECM) in the metastatic cascade. To verify the assumption that PTK inhibitors might impair ECM signaling and prevent cancer metastasis, the highly metastatic B16-BL6 mouse melanoma cells were exposed to the PTK inhibitor genistein for 3 days. The ability of the cells to invade through reconstituted basement membrane (Matrigel) and to establish experimental pulmonary metastatic foci in C57BL/6 mice decreased after genistein exposure. The genistein-treated cells were also prevented from attaching to Matrigel and spread extremely poorly on the ECM substratum. Immunoblot analysis showed that tyrosine phosphorylation of a 125-kD protein in response to cell spreading on Matrigel was suppressed in the genistein-treated cells. Adhesion-induced protein tyrosine phosphorylation represents the earlier and specific event in the activation of ECM signaling, so this result implied ECM signaling was impaired in the treated cells. With immunofluorescence microscopy, the adhesion-induced tyrosine phosphorylated proteins were located at the pericytoplasms of well-spread cells, but not at the periphery of poorly spread genistein-treated cells. Therefore, this paper suggests that genistein might impair ECM signaling and subsequently prevent cancer cells from spreading well and invading or establishing metastasis through the suppression of adhesion-induced protein tyrosine phosphorylation. PTKs and adhesion-induced protein tyrosine phosphorylation might play a role in the control of invasion and metastasis.

  3. Layer-dependent surface potential of phosphorene and anisotropic/layer-dependent charge transfer in phosphorene-gold hybrid systems.

    Science.gov (United States)

    Xu, Renjing; Yang, Jiong; Zhu, Yi; Yan, Han; Pei, Jiajie; Myint, Ye Win; Zhang, Shuang; Lu, Yuerui

    2016-01-07

    The surface potential and the efficiency of interfacial charge transfer are extremely important for designing future semiconductor devices based on the emerging two-dimensional (2D) phosphorene. Here, we directly measured the strong layer-dependent surface potential of mono- and few-layered phosphorene on gold, which is consistent with the reported theoretical prediction. At the same time, we used an optical way photoluminescence (PL) spectroscopy to probe charge transfer in the phosphorene-gold hybrid system. We firstly observed highly anisotropic and layer-dependent PL quenching in the phosphorene-gold hybrid system, which is attributed to the highly anisotropic/layer-dependent interfacial charge transfer.

  4. The size prediction of potential inclusions embedded in the sub-surface of fused silica by damage morphology

    Directory of Open Access Journals (Sweden)

    Gao Xiang

    2017-04-01

    Full Text Available A model for predicting the size ranges of different potential inclusions initiating damage on the surface of fused silica has been presented. This accounts for the heating of nanometric inclusions whose absorptivity is described based on Mie Theory. The depth profile of impurities has been measured by ICP-OES. By the measured temporal pulse profile on the surface of fused silica, the temperature and thermal stress has been calculated. Furthermore, considering the limit conditions of temperature and thermal stress strength for different damage morphologies, the size range of potential inclusions for fused silica is discussed.

  5. Behavior of the potential-induced degradation of photovoltaic modules fabricated using flat mono-crystalline silicon cells with different surface orientations

    Science.gov (United States)

    Yamaguchi, Seira; Masuda, Atsushi; Ohdaira, Keisuke

    2016-04-01

    This paper deals with the dependence of the potential-induced degradation (PID) of flat, p-type mono-crystalline silicon solar cell modules on the surface orientation of solar cells. The investigated modules were fabricated from p-type mono-crystalline silicon cells with a (100) or (111) surface orientation using a module laminator. PID tests were performed by applying a voltage of -1000 V to shorted module interconnector ribbons with respect to an Al plate placed on the cover glass of the modules at 85 °C. A decrease in the parallel resistance of the (100)-oriented cell modules is more significant than that of the (111)-oriented cell modules. Hence, the performance of the (100)-oriented-cell modules drastically deteriorates, compared with that of the (111)-oriented-cell modules. This implies that (111)-oriented cells offer a higher PID resistance.

  6. A neuroligin-1-derived peptide stimulates phosphorylation of the NMDA receptor NR1 subunit and rescues MK-801-induced decrease in long-term potentiation and memory impairment

    DEFF Research Database (Denmark)

    Korshunova, Irina; Gjørlund, Michelle D; Jacobsen, Sylwia Owczarek

    2015-01-01

    neurolide-1 effects on short- and long-term social and spatial memory in social recognition, Morris water-maze, and Y-maze tests. We found that subcutaneous neurolide-1 administration, restored hippocampal LTP compromised by NMDA receptor inhibitor MK-801. It counteracted MK-801-induced memory deficit...... in the water-maze and Y-maze tests after long-term treatment (24 h and 1-2 h before the test), but not after short-term exposure (1-2 h). Long-term exposure to neurolide-1 also facilitated social recognition memory. In addition, neurolide-1-induced phosphorylation of the NMDA receptor NR1 subunit on a site...... receptor phosphorylation after treatment with NL1 or a mimetic peptide, neurolide-1, was quantified by immunoblotting. Subsequently, we investigated effects of neurolide-1 on long-term potentiation (LTP) induction in hippocampal slices compromised by NMDA receptor inhibitor MK-801. Finally, we investigated...

  7. Malaria morbidity and mortality in Ebola-affected countries caused by decreased health-care capacity, and the potential effect of mitigation strategies: a modelling analysis.

    Science.gov (United States)

    Walker, Patrick G T; White, Michael T; Griffin, Jamie T; Reynolds, Alison; Ferguson, Neil M; Ghani, Azra C

    2015-07-01

    The ongoing Ebola epidemic in parts of west Africa largely overwhelmed health-care systems in 2014, making adequate care for malaria impossible and threatening the gains in malaria control achieved over the past decade. We quantified this additional indirect burden of Ebola virus disease. We estimated the number of cases and deaths from malaria in Guinea, Liberia, and Sierra Leone from Demographic and Health Surveys data for malaria prevalence and coverage of malaria interventions before the Ebola outbreak. We then removed the effect of treatment and hospital care to estimate additional cases and deaths from malaria caused by reduced health-care capacity and potential disruption of delivery of insecticide-treated bednets. We modelled the potential effect of emergency mass drug administration in affected areas on malaria cases and health-care demand. If malaria care ceased as a result of the Ebola epidemic, untreated cases of malaria would have increased by 45% (95% credible interval 43-49) in Guinea, 88% (83-93) in Sierra Leone, and 140% (135-147) in Liberia in 2014. This increase is equivalent to 3·5 million (95% credible interval 2·6 million to 4·9 million) additional untreated cases, with 10,900 (5700-21,400) additional malaria-attributable deaths. Mass drug administration and distribution of insecticide-treated bednets timed to coincide with the 2015 malaria transmission season could largely mitigate the effect of Ebola virus disease on malaria. These findings suggest that untreated malaria cases as a result of reduced health-care capacity probably contributed substantially to the morbidity caused by the Ebola crisis. Mass drug administration can be an effective means to mitigate this burden and reduce the number of non-Ebola fever cases within health systems. UK Medical Research Council, UK Department for International Development, Bill & Melinda Gates Foundation. Copyright © 2015 Walker et al. Open Access article distributed under the terms of CC BY

  8. Effects of image charges, interfacial charge discreteness, and surface roughness on the zeta potential of spherical electric double layers.

    Science.gov (United States)

    Gan, Zecheng; Xing, Xiangjun; Xu, Zhenli

    2012-07-21

    We investigate the effects of image charges, interfacial charge discreteness, and surface roughness on spherical electric double layer structures in electrolyte solutions with divalent counterions in the setting of the primitive model. By using Monte Carlo simulations and the image charge method, the zeta potential profile and the integrated charge distribution function are computed for varying surface charge strengths and salt concentrations. Systematic comparisons were carried out between three distinct models for interfacial charges: (1) SURF1 with uniform surface charges, (2) SURF2 with discrete point charges on the interface, and (3) SURF3 with discrete interfacial charges and finite excluded volume. By comparing the integrated charge distribution function and the zeta potential profile, we argue that the potential at the distance of one ion diameter from the macroion surface is a suitable location to define the zeta potential. In SURF2 model, we find that image charge effects strongly enhance charge inversion for monovalent interfacial charges, and strongly suppress charge inversion for multivalent interfacial charges. For SURF3, the image charge effect becomes much smaller. Finally, with image charges in action, we find that excluded volumes (in SURF3) suppress charge inversion for monovalent interfacial charges and enhance charge inversion for multivalent interfacial charges. Overall, our results demonstrate that all these aspects, i.e., image charges, interfacial charge discreteness, their excluding volumes, have significant impacts on zeta potentials of electric double layers.

  9. Decrease in Ionized and Total Magnesium Blood Concentrations in Endurance Athletes Following an Exercise Bout Restores within Hours-Potential Consequences for Monitoring and Supplementation.

    Science.gov (United States)

    Terink, Rieneke; Balvers, Michiel G J; Hopman, Maria T; Witkamp, Renger F; Mensink, Marco; Gunnewiek, Jacqueline M T Klein

    2017-06-01

    Magnesium is essential for optimal sport performance, generating an interest to monitor its status in athletes. However, before measuring magnesium status in blood could become routine, more insight into its diurnal fluctuations and effects of exercise itself is necessary. Therefore, we measured the effect of an acute bout of exercise on ionized (iMg) and total plasma magnesium (tMg) in blood obtained from 18 healthy well-trained endurance athletes (age, 31.1 ± 8.1 yr.; VO 2max , 50.9 ± 7.5 ml/kg/min) at multiple time points, and compared this with a resting situation. At both days, 7 blood samples were taken at set time points (8:30 fasted, 11:00, 12:30, 13:30, 15:00, 16:00, 18:30). The control day was included to correct for a putative diurnal fluctuation of magnesium. During the exercise day, athletes performed a 90 min bicycle ergometer test (70% VO 2max ) between 11:00 and 12:30. Whole blood samples were analyzed for iMg and plasma for tMg concentrations. Both concentrations decreased significantly after exercise (0.52 ± 0.04-0.45 ± 0.03 mmol/L and 0.81 ± 0.07-0.73 ± 0.06 mmol/L, respectively, p exercise. These findings suggest that timing of blood sampling to analyze Mg status is important. Additional research is needed to establish the recovery time after different types of exercise to come to a general advice regarding the timing of magnesium status assessment in practice.

  10. Experimental assessment of the potential to decrease diesel NOx emissions beyond minimum requirements for Euro 6 Real Drive Emissions (RDE) compliance.

    Science.gov (United States)

    Triantafyllopoulos, Georgios; Katsaounis, Dimitrios; Karamitros, Dimitrios; Ntziachristos, Leonidas; Samaras, Zissis

    2018-03-15

    The objective of this study was to test the potential for NO x emissions improvements on a typical Euro 6 diesel vehicle, following modifications to its emissions control system, under Real Drive Emissions (RDE) testing conditions. A commercially available car was selected and was first measured in its original configuration according to RDE on the road and an initial conformity factor (CF) of 5.4 was determined. Subsequent engine calibration and installation of a Selective Catalytic Reduction (SCR) device were conducted and tested on a fully transient engine dyno setup, which precisely reproduced the engine operation under the on-road RDE test. The NO x reduction achieved with those upgrades was 90%, leading to a CF of 0.53, with no CO 2 or fuel consumption penalty. These findings demonstrate that diesel vehicles can reach low NO x levels under real world driving conditions, when well-designed modern exhaust aftertreatment components are installed and properly calibrated. Copyright © 2017 Elsevier B.V. All rights reserved.

  11. Water models based on a single potential energy surface and different molecular degrees of freedom

    Science.gov (United States)

    Saint-Martin, Humberto; Hernández-Cobos, Jorge; Ortega-Blake, Iván

    2005-06-01

    Up to now it has not been possible to neatly assess whether a deficient performance of a model is due to poor parametrization of the force field or the lack of inclusion of enough molecular properties. This work compares several molecular models in the framework of the same force field, which was designed to include many-body nonadditive effects: (a) a polarizable and flexible molecule with constraints that account for the quantal nature of the vibration [B. Hess, H. Saint-Martin, and H. J. C. Berendsen, J. Chem. Phys. 116, 9602 (2002), H. Saint-Martin, B. Hess, and H. J. C. Berendsen, J. Chem. Phys. 120, 11133 (2004)], (b) a polarizable and classically flexible molecule [H. Saint-Martin, J. Hernández-Cobos, M. I. Bernal-Uruchurtu, I. Ortega-Blake, and H. J. C. Berendsen, J. Chem. Phys. 113, 10899 (2000)], (c) a polarizable and rigid molecule, and finally (d) a nonpolarizable and rigid molecule. The goal is to determine how significant the different molecular properties are. The results indicate that all factors—nonadditivity, polarizability, and intramolecular flexibility—are important. Still, approximations can be made in order to diminish the computational cost of the simulations with a small decrease in the accuracy of the predictions, provided that those approximations are counterbalanced by the proper inclusion of an effective molecular property, that is, an average molecular geometry or an average dipole. Hence instead of building an effective force field by parametrizing it in order to reproduce the properties of a specific phase, a building approach is proposed that is based on adequately restricting the molecular flexibility and/or polarizability of a model potential fitted to unimolecular properties, pair interactions, and many-body nonadditive contributions. In this manner, the same parental model can be used to simulate the same substance under a wide range of thermodynamic conditions. An additional advantage of this approach is that, as the force

  12. Influence of Surface Charge/Potential of a Gold Electrode on the Adsorptive/Desorptive Behaviour of Fibrinogen

    International Nuclear Information System (INIS)

    Dargahi, Mahdi; Konkov, Evgeny; Omanovic, Sasha

    2015-01-01

    Highlights: • Adsorptive/desorptive behavior of fibrinogen (FG) on an electrochemically-polarized gold substrate is reported. • The adsorption affinity of FG (afFG) is constant on a negatively-charged substrate surface. • The afFG increases linearly with an increase in positive substrate surface charge. • The FG adsorption kinetics is strongly dependant on substrate surface charge. • The adsorbed FG layer can be desorbed by electrochemical evolution of hydrogen and oxygen. - Abstract: The effect of gold substrate surface charge (potential) on adsorptive/desorptive behaviour of fibrinogen (FG) was studied by employing differential capacitance (DC) and polarization modulated infrared reflection absorption spectroscopy (PM-IRRAS), in terms of FG adsorption thermodynamics, kinetics, and desorption kinetics. The gold substrate surface charge was modulated in-situ within the electrochemical double-layer region by means of electrochemical potentiostatic polarization in a FG-containing electrolyte, thus avoiding the interference of other physico-chemical properties of the gold surface on FG’s interfacial behaviour. The FG adsorption equilibrium was modeled using the Langmuir isotherm. Highly negative values of apparent Gibbs free energy of adsorption (ranging from from −52.1 ± 0.4 to −55.8 ± 0.8 kJ mol −1 , depending on the FG adsorption potential) indicated a highly spontaneous and strong adsorption of FG onto the gold surface. The apparent Gibbs free energy of adsorption was found to be independent of surface charge when the surface was negatively charged. However, when the gold surface was positively charged, the apparent Gibbs free energy of adsorption exhibited a pronounced linear relationship with the surface charge, shifting to more negative values with an increase in positive electrode potential. The adsorption kinetics of FG was also found to be dependent on gold surface charge in a similar manner to the apparent Gibbs free energy of adsorption

  13. Accurate double many-body expansion potential energy surface of HS2A2A′) by scaling the external correlation

    International Nuclear Information System (INIS)

    Zhang Lu-Lu; Song Yu-Zhi; Gao Shou-Bao; Zhang Yuan; Meng Qing-Tian

    2016-01-01

    A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS 2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pV Q Z basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol −1 . The topographical features of the HS 2 (A 2 A′) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS 2 (A 2 A′) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. (paper)

  14. Sudden oak death-caused changes to surface fuel loading and potential fire behavior in Douglas-fir-tanoak forests

    Science.gov (United States)

    Y.S. Valachovic; C.A. Lee; H. Scanlon; J.M. Varner; R. Glebocki; B.D. Graham; D.M. Rizzo

    2011-01-01

    We compared stand structure and fuel loading in northwestern California forests invaded by Phytophthora ramorum, the cause of sudden oak death, to assess whether the continued presence of this pathogen alters surface fuel loading and potential fire behavior in ways that may encumber future firefighting response. To attempt to account for these...

  15. Surface potential of diamond and gold nanoparticles can be locally switched by surrounding materials or applied voltage

    Czech Academy of Sciences Publication Activity Database

    Stehlík, Štěpán; Petit, T.; Girard, H.A.; Kromka, Alexander; Arnault, J.-C.; Rezek, Bohuslav

    2014-01-01

    Roč. 16, č. 4 (2014), s. 1-11 ISSN 1388-0764 R&D Projects: GA ČR(CZ) GBP108/12/G108 Institutional support: RVO:68378271 Keywords : nanoparticles * surface potential * charge trapping * kelvin probe force * microscopy * nanodiamond Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.184, year: 2014

  16. The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO2 nanostructures of different shapes

    International Nuclear Information System (INIS)

    Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali

    2013-01-01

    Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO 2 catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na 2 Ti 2 O 5 ·H 2 O) particles (W = 9–12 nm and L = 82–115 nm) and rice like pure anatase-TNR particles (W = 8–13 nm and L = 81–134 nm) are obtained by the hydrothermal treatment of P25-TiO 2 with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = −2.82 (P25-TiO 2 ), −13.5 (TNT) and −22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C 9 H 10 ClN 5 O 2 ) degradation to CO 2 formation under UV irradiation because of its largest surface area 176 m 2 g −1 among the catalysts studied.

  17. The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO2 nanostructures of different shapes

    Science.gov (United States)

    Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali

    2013-09-01

    Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO2 catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na2Ti2O5·H2O) particles (W = 9-12 nm and L = 82-115 nm) and rice like pure anatase-TNR particles (W = 8-13 nm and L = 81-134 nm) are obtained by the hydrothermal treatment of P25-TiO2 with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = -2.82 (P25-TiO2), -13.5 (TNT) and -22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C9H10ClN5O2) degradation to CO2 formation under UV irradiation because of its largest surface area 176 m2 g-1 among the catalysts studied.

  18. Long-term frequent prescribed fire decreases surface soil carbon and nitrogen pools in a wet sclerophyll forest of Southeast Queensland, Australia.

    Science.gov (United States)

    Muqaddas, Bushra; Zhou, Xiaoqi; Lewis, Tom; Wild, Clyde; Chen, Chengrong

    2015-12-01

    Prescribed fire is one of the most widely-used management tools for reducing fuel loads in managed forests. However the long-term effects of repeated prescribed fires on soil carbon (C) and nitrogen (N) pools are poorly understood. This study aimed to investigate how different fire frequency regimes influence C and N pools in the surface soils (0-10 cm). A prescribed fire field experiment in a wet sclerophyll forest established in 1972 in southeast Queensland was used in this study. The fire frequency regimes included long unburnt (NB), burnt every 2 years (2yrB) and burnt every 4 years (4yrB), with four replications. Compared with the NB treatment, the 2yrB treatment lowered soil total C by 44%, total N by 54%, HCl hydrolysable C and N by 48% and 59%, KMnO4 oxidizable C by 81%, microbial biomass C and N by 42% and 33%, cumulative CO2-C by 28%, NaOCl-non-oxidizable C and N by 41% and 51%, and charcoal-C by 17%, respectively. The 4yrB and NB treatments showed no significant differences for these soil C and N pools. All soil labile, biologically active and recalcitrant and total C and N pools were correlated positively with each other and with soil moisture content, but negatively correlated with soil pH. The C:N ratios of different C and N pools were greater in the burned treatments than in the NB treatments. This study has highlighted that the prescribed burning at four year interval is a more sustainable management practice for this subtropical forest ecosystem. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Analysis of Large Array Surface Myoelectric Potentials for the Low Back Muscles

    National Research Council Canada - National Science Library

    Reger, Steven

    2001-01-01

    .... The surface EMC distribution from the low back of 161 healthy and 44 acute LBP subjects were collected in three minimum stress postural positions including standing, 20 degrees of lumbar flexion...

  20. Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

    Science.gov (United States)

    Kerckhoff, Joseph; Mabuchi, Hideo

    2009-08-17

    Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

  1. Potential energy surfaces for ion-molecule reactions. Intersection of the 3A2 and 2B1 surfaces of NH+2

    International Nuclear Information System (INIS)

    Bender, C.F.; Meadows, J.H.; Schaefer, H.F. III.

    1976-04-01

    A theoretical study of two of the low-lying NH 2 + potential energy surfaces was performed. The intersection and avoided intersection (for C/sub s/ geometries) of the lowest 3 A 2 and 3 B 1 surfaces allows a pathway by which the ground state of HH 2 + may be accessed without a potential barrier. The electronic structure calculations employed a double zeta plus polarization basis set, and correlation effects were taken into account using the newly developed Vector Method (VM). To test the validity of this basis, additional self-consistent-field studies were performed using a very large contracted gaussian basis N(13s 8p 3d/9s 6p 3d), H(6s 2p/4s 2p). The 3 A 2 surface, on which N + and H 2 may approach, has a surprising deep potential minimum, approximately 60 kcal/mole, occurring at r/sub e/(NH) approximately 1.26 A and theta/sub e/(HNH) approximately 43 0 . Electron correlation is responsible for about 15 kcal of this well depth, which appears fairly insensitive to extension of the basis set beyond the double zeta plus polarization level. The line of intersection (or seam) of the 3 A 2 and 3 B 1 surfaces is presented both numerically and pictorially. The minimum energy along this seam occurs at approximately 51 kcal below separated N + + H 2 . Thus for sufficiently low energies one expects N + - H 2 collisions to provide considerable ''complex formation.'' 3 figs, 1 table, 28 refs

  2. Mapping the environmental risk potential on surface water of pesticide contamination in the Prosecco's vineyard terraced landscape

    Science.gov (United States)

    Pizarro, Patricia; Ferrarese, Francesco; Loddo, Donato; Eugenio Pappalardo, Salvatore; Varotto, Mauro

    2016-04-01

    Intensive cropping systems today represent a paramount issue in terms of environmental impacts, since agricultural pollutants can constitute a potential threat to surface water, non-target organisms and aquatic ecosystems. Levels of pesticide concentrations in surface waters are indeed unquestionably correlated to crop and soil management practices at field-scale. Due to the numerous applications of pesticides required, orchards and vineyards can represent relevant non-point sources for pesticide contamination of water bodies, mainly prompted by soil erosion, surface runoff and spray drift. To reduce risks of pesticide contamination of surface water, the Directive 2009/128/CET imposed the local implementation of agricultural good practices and mitigation actions such as the use of vegetative buffer filter strips and hedgerows along river and pond banks. However, implementation of mitigation actions is often difficult, especially in extremely fragmented agricultural landscapes characterized by a complex territorial matrix set up on urban sprawling, frequent surface water bodies, important geomorphological processes and protected natural areas. Typically, such landscape matrix is well represented by the, Prosecco-DOCG vineyards area (NE of Italy, Province of Treviso) which lays on hogback hills of conglomerate, marls and sandstone that ranges between 50 and 500 m asl. Moreover such vineyards landscape is characterized by traditional and non-traditional agricultural terraces The general aim of this paper is to identify areas of surface water bodies with high potential risk of pesticide contamination from surrounding vineyards in the 735 ha of Lierza river basin (Refrontolo, TV), one of the most representative terraced landscape of the Prosecco-DOCG area. Specific aims are i) mapping terraced Prosecco-DOCG vineyards, ii) classifying potential risk from pesticide of the different areas. Remote sensing technologies such as four bands aerial photos (RGB+NIR) and Light

  3. Surface modification and endothelialization of biomaterials as potential scaffolds for vascular tissue engineering applications.

    Science.gov (United States)

    Ren, Xiangkui; Feng, Yakai; Guo, Jintang; Wang, Haixia; Li, Qian; Yang, Jing; Hao, Xuefang; Lv, Juan; Ma, Nan; Li, Wenzhong

    2015-08-07

    Surface modification and endothelialization of vascular biomaterials are common approaches that are used to both resist the nonspecific adhesion of proteins and improve the hemocompatibility and long-term patency of artificial vascular grafts. Surface modification of vascular grafts using hydrophilic poly(ethylene glycol), zwitterionic polymers, heparin or other bioactive molecules can efficiently enhance hemocompatibility, and consequently prevent thrombosis on artificial vascular grafts. However, these modified surfaces may be excessively hydrophilic, which limits initial vascular endothelial cell adhesion and formation of a confluent endothelial lining. Therefore, the improvement of endothelialization on these grafts by chemical modification with specific peptides and genes is now arousing more and more interest. Several active peptides, such as RGD, CAG, REDV and YIGSR, can be specifically recognized by endothelial cells. Consequently, graft surfaces that are modified by these peptides can exhibit targeting selectivity for the adhesion of endothelial cells, and genes can be delivered by targeting carriers to specific tissues to enhance the promotion and regeneration of blood vessels. These methods could effectively accelerate selective endothelial cell recruitment and functional endothelialization. In this review, recent developments in the surface modification and endothelialization of biomaterials in vascular tissue engineering are summarized. Both gene engineering and targeting ligand immobilization are promising methods to improve the clinical outcome of artificial vascular grafts.

  4. Nanoporous Ni with High Surface Area for Potential Hydrogen Storage Application.

    Science.gov (United States)

    Zhou, Xiaocao; Zhao, Haibo; Fu, Zhibing; Qu, Jing; Zhong, Minglong; Yang, Xi; Yi, Yong; Wang, Chaoyang

    2018-06-01

    Nanoporous metals with considerable specific surface areas and hierarchical pore structures exhibit promising applications in the field of hydrogen storage, electrocatalysis, and fuel cells. In this manuscript, a facile method is demonstrated for fabricating nanoporous Ni with a high surface area by using SiO₂ aerogel as a template, i.e., electroless plating of Ni into an SiO₂ aerogel template followed by removal of the template at moderate conditions. The effects of the prepared conditions, including the electroless plating time, temperature of the structure, and the magnetism of nanoporous Ni are investigated in detail. The resultant optimum nanoporous Ni with a special 3D flower-like structure exhibited a high specific surface area of about 120.5 m²/g. The special nanoporous Ni exhibited a promising prospect in the field of hydrogen storage, with a hydrogen capacity of 0.45 wt % on 4.5 MPa at room temperature.

  5. Wildfire potential mapping over the state of Mississippi: A land surface modeling approach

    Science.gov (United States)

    William H. Cooke; Georgy V. Mostovoy; Valentine G. Anantharaj; W. Matt Jolly

    2012-01-01

    A relationship between the likelihood of wildfires and various drought metrics (soil moisture-based fire potential indices) were examined over the southern part of Mississippi. The following three indices were tested and used to simulate spatial and temporal wildfire probability changes: (1) the accumulated difference between daily precipitation and potential...

  6. Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jae Woo; Rhee, Young Min, E-mail: ymrhee@postech.ac.kr [Center for Self-assembly and Complexity, Institute for Basic Science (IBS), Pohang 790-784 (Korea, Republic of); Department of Chemistry, Pohang University of Science and Technology (POSTECH), Pohang 790-784 (Korea, Republic of)

    2014-04-28

    Simulating molecular dynamics directly on quantum chemically obtained potential energy surfaces is generally time consuming. The cost becomes overwhelming especially when excited state dynamics is aimed with multiple electronic states. The interpolated potential has been suggested as a remedy for the cost issue in various simulation settings ranging from fast gas phase reactions of small molecules to relatively slow condensed phase dynamics with complex surrounding. Here, we present a scheme for interpolating multiple electronic surfaces of a relatively large molecule, with an intention of applying it to studying nonadiabatic behaviors. The scheme starts with adiabatic potential information and its diabatic transformation, both of which can be readily obtained, in principle, with quantum chemical calculations. The adiabatic energies and their derivatives on each interpolation center are combined with the derivative coupling vectors to generate the corresponding diabatic Hamiltonian and its derivatives, and they are subsequently adopted in producing a globally defined diabatic Hamiltonian function. As a demonstration, we employ the scheme to build an interpolated Hamiltonian of a relatively large chromophore, para-hydroxybenzylidene imidazolinone, in reference to its all-atom analytical surface model. We show that the interpolation is indeed reliable enough to reproduce important features of the reference surface model, such as its adiabatic energies and derivative couplings. In addition, nonadiabatic surface hopping simulations with interpolation yield population transfer dynamics that is well in accord with the result generated with the reference analytic surface. With these, we conclude by suggesting that the interpolation of diabatic Hamiltonians will be applicable for studying nonadiabatic behaviors of sizeable molecules.

  7. Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

    Science.gov (United States)

    Pukrittayakamee, A.; Malshe, M.; Hagan, M.; Raff, L. M.; Narulkar, R.; Bukkapatnum, S.; Komanduri, R.

    2009-04-01

    An improved neural network (NN) approach is presented for the simultaneous development of accurate potential-energy hypersurfaces and corresponding force fields that can be utilized to conduct ab initio molecular dynamics and Monte Carlo studies on gas-phase chemical reactions. The method is termed as combined function derivative approximation (CFDA). The novelty of the CFDA method lies in the fact that although the NN has only a single output neuron that represents potential energy, the network is trained in such a way that the derivatives of the NN output match the gradient of the potential-energy hypersurface. Accurate force fields can therefore be computed simply by differentiating the network. Both the computed energies and the gradients are then accurately interpolated using the NN. This approach is superior to having the gradients appear in the output layer of the NN because it greatly simplifies the required architecture of the network. The CFDA permits weighting of function fitting relative to gradient fitting. In every test that we have run on six different systems, CFDA training (without a validation set) has produced smaller out-of-sample testing error than early stopping (with a validation set) or Bayesian regularization (without a validation set). This indicates that CFDA training does a better job of preventing overfitting than the standard methods currently in use. The training data can be obtained using an empirical potential surface or any ab initio method. The accuracy and interpolation power of the method have been tested for the reaction dynamics of H+HBr using an analytical potential. The results show that the present NN training technique produces more accurate fits to both the potential-energy surface as well as the corresponding force fields than the previous methods. The fitting and interpolation accuracy is so high (rms error=1.2 cm-1) that trajectories computed on the NN potential exhibit point-by-point agreement with corresponding

  8. Fabrication of surface micromachined ain piezoelectric microstructures and its potential apllication to rf resonators

    NARCIS (Netherlands)

    Saravanan, S.; Saravanan, S.; Berenschot, Johan W.; Krijnen, Gijsbertus J.M.; Elwenspoek, Michael Curt

    2005-01-01

    We report on a novel microfabrication method to fabricate aluminum nitride (AlN) piezoelectric microstructures down to 2 microns size by a surface micromachining process. Highly c-axis oriented AlN thin films are deposited between thin Cr electrodes on polysilicon structural layers by rf reactive

  9. Physico-chemical properties and healing capacity of potentially bioactive titanium surface

    Czech Academy of Sciences Publication Activity Database

    Strnad, J.; Strnad, Z.; Šesták, Jaroslav

    2007-01-01

    Roč. 88, č. 3 (2007), s. 775-779 ISSN 1388-6150 R&D Projects: GA AV ČR IAA100100639 Institutional research plan: CEZ:AV0Z10100521 Keywords : implants * surface * titanium * bioactivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.483, year: 2007

  10. Internal oscillating current-sustained RF plasmas: Parameters, stability, and potential for surface engineering

    DEFF Research Database (Denmark)

    Ostrikov, K.; Tsakadze, E.L.; Tsakadze, Z.L.

    2005-01-01

    . Moreover, under certain conditions, the plasma becomes unstable due to spontaneous transitions between low-density (electrostatic, E) and high-density (electromagnetic, H) operating modes. Excellent uniformity of high-density plasmas makes the plasma reactor promising for various plasma processing...... applications and surface engineering. (c) 2005 Elsevier B.V. All rights reserved....

  11. Plasma membrane surface potential: dual effects upon ion uptake and toxicity

    Science.gov (United States)

    Electrical properties of plasma membranes (PMs), partially controlled by the ionic composition of the bathing medium, play significant roles in the distribution of ions at the exterior surface of PMs and in the transport of ions across PMs. The effects of coexistent cations (commonly Al3+, Ca2+, Mg...

  12. Real time estimation of generation, extinction and flow of muscle fibre action potentials in high density surface EMG.

    Science.gov (United States)

    Mesin, Luca

    2015-02-01

    Developing a real time method to estimate generation, extinction and propagation of muscle fibre action potentials from bi-dimensional and high density surface electromyogram (EMG). A multi-frame generalization of an optical flow technique including a source term is considered. A model describing generation, extinction and propagation of action potentials is fit to epochs of surface EMG. The algorithm is tested on simulations of high density surface EMG (inter-electrode distance equal to 5mm) from finite length fibres generated using a multi-layer volume conductor model. The flow and source term estimated from interference EMG reflect the anatomy of the muscle, i.e. the direction of the fibres (2° of average estimation error) and the positions of innervation zone and tendons under the electrode grid (mean errors of about 1 and 2mm, respectively). The global conduction velocity of the action potentials from motor units under the detection system is also obtained from the estimated flow. The processing time is about 1 ms per channel for an epoch of EMG of duration 150 ms. A new real time image processing algorithm is proposed to investigate muscle anatomy and activity. Potential applications are proposed in prosthesis control, automatic detection of optimal channels for EMG index extraction and biofeedback. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. Appearance of the minority dz2 surface state and disappearance of the image-potential state: Criteria for clean Fe(001)

    Science.gov (United States)

    Eibl, Christian; Schmidt, Anke B.; Donath, Markus

    2012-10-01

    The unoccupied surface electronic structure of clean and oxidized Fe(001) was studied with spin-resolved inverse photoemission and target current spectroscopy. For the clean surface, we detected a dz2 surface state with minority spin character just above the Fermi level, while the image-potential surface state disappears. The opposite is observed for the ordered p(1×1)O/Fe(001) surface: the dz2-type surface state is quenched, while the image-potential state shows up as a pronounced feature. This behavior indicates enhanced surface reflectivity at the oxidized surface. The appearance and disappearance of specific unoccupied surface states prove to be decisive criteria for a clean Fe(001) surface. In addition, enhanced spin asymmetry in the unoccupied states is observed for the oxidized surface. Our results have implications for the use of clean and oxidized Fe(001) films as spin-polarization detectors.

  14. Effect of Tannic Acid on the zeta Potential, Sorption, and Surface Free Energy in the Process of Dyeing of Leacril with a Cationic Dye.

    Science.gov (United States)

    Espinosa-Jiménez; Giménez-Martín; Ontiveros-Ortega

    1998-11-01

    The behavior of the surface free energy in the process of dyeing Leacril pretreated with tannic acid and subsequently dyeing with the cationic dye Rhodamine B has been studied. Also the electrokinetic behavior of these systems has been analyzed by studying the zeta potential, which has been obtained by means of the streaming potential technique. Values more significative of the zeta potential of these systems have been obtained using the three models of capillaries existing in the literature. The qualitative behavior of the zeta potential is the same for the three models of capillaries tested in this paper. These models are those of Goring and Mason, Biefer and Mason, and Chang and Robertson. The zeta potential of the systems analyzed is negative in the range of concentration of the dye in the liquid phase from 10(-6) to ca. 10(-4) M of dye. In the range of low concentrations (from 10(-6) to ca. 10(-5) M of dye) the zeta potential of the system untreated Leacril/Rhodamine B increases in absolute value due to increasing hydrophobic attractions between both the hydrophobic chains of the dye and the Leacril fibers in aqueous media. In the system Leacril treated with tannic acid/Rhodamine B, this increase is also due to the presence of hydrogen bonding between the phenolic hydroxyl groups of the tannic acid and the sulfonate and sulfate end groups of Leacril fibers. For concentrations of dye between 10(-5) and 10(-4) M of dye in solution, the zeta potential decreases in absolute value due to the electrostatic attractions between the groups negatively charged in the fiber and the cation of the dye. The zeta potential changes its sign at the highest concentrations of dye used in this work. The adsorption of Rhodamine B onto both untreated Leacril and Leacril treated with tannic acid is favored by the increasing temperature of adsorption. The behavior of the components of the surface free energy obtained by the thin-layer wicking technique led us to consider that the

  15. Occurrence, sources and transport of antibiotics in the surface water of coral reef regions in the South China Sea: Potential risk to coral growth

    International Nuclear Information System (INIS)

    Zhang, Ruijie; Zhang, Ruiling; Yu, Kefu; Wang, Yinghui; Huang, Xueyong; Pei, Jiying; Wei, Chaoshuai; Pan, Ziliang; Qin, Zhenjun; Zhang, Gan

    2018-01-01

    Laboratory research has indicated that antibiotics had negative effects on coral growth by disturbing natural microbiota; however, no field studies have reported antibiotic contamination levels and their influence on coral growth in natural coral reef regions (CRRs). This study investigated antibiotic occurrence and sources in the surface water from CRRs that have suffered from rapid coral degradation and evaluated their risk to coral growth. These regions are in the South China Sea, including four coastal and two offshore CRRs. The results show that 13 antibiotics were detected in the coastal CRRs with concentrations ranging from 10 −2 –10 0  ng L −1 , while 5 antibiotics occurred in offshore CRRs (300–950 km from the mainland), with concentrations ranging from 10 −2 to 10 −1  ng L −1 . Their concentrations decreased gradually from the coast to offshore in the transport process. However, Yongxing Island, which is approximately 300 km from the mainland, was an exception with relatively higher concentrations than the surrounding reefs because of the ever-increasing human activity on the island. The presence of anthropogenic contaminants antibiotics in CRRs may be a potential risk to coral growth. - Highlights: • The study first studied antibiotic contamination in seawater from coral reef regions. • Thirteen antibiotics were detected at the level of 10 −2 - 10 0  ng L −1 . • The antibiotic concentrations decreased gradually from the coast to offshore. • Higher concentrations were detected in one offshore reef with more human activities. • Potential risk of the antibiotics to the coral could be ruled out. - Antibiotic contamination level, sources and their potential risk to coral growth were first studied in the surface water of natural coral reef regions.

  16. Dependence of leaf surface potential response of a plant (Ficus Elastica) to light irradiation on room temperature; Shokubutsu (gomunoki) hamen den`i no hikari shosha oto no shitsuon izonsei

    Energy Technology Data Exchange (ETDEWEB)

    Ishii, H; Kenmoku, Y; Sakakibara, T [Toyohashi University of Technology, Aichi (Japan); Nakagawa, S [Maizuru National College of Technology, Kyoto (Japan); Kawamoto, T [Shizuoka University, Shizuoka (Japan)

    1997-11-25

    In order to clarify plant body potential information, study was made on a leaf surface potential response to light irradiation. The leaf surface potential change, total transpiration and transpiration rate of Ficus Elastica were measured using light irradiation period and room temperature as parameters. The leaf surface potential change shows a positive peak after the start of light irradiation, while a negative peak after its end. Arrival time to both peaks is constant regardless of the light irradiation period, while decrease with an increase in room temperature. Although the total transpiration increases with room temperature, this tendency disappears with an increase in light irradiation period. The transpiration rate shows its peak after the start of light irradiation. Arrival time to the peak is saturated with the light irradiation period of 60min, while decreases with an increase in room temperature. These results suggest that opening of stomata becomes active with an increase in room temperature, and the peak of the leaf surface potential after the start of light irradiation relates to the opening. 3 refs., 11 figs.

  17. Nanoscale Electrical Potential and Roughness of a Calcium Phosphate Surface Promotes the Osteogenic Phenotype of Stromal Cells

    Directory of Open Access Journals (Sweden)

    Igor A. Khlusov

    2018-06-01

    Full Text Available Mesenchymal stem cells (MSCs and osteoblasts respond to the surface electrical charge and topography of biomaterials. This work focuses on the connection between the roughness of calcium phosphate (CP surfaces and their electrical potential (EP at the micro- and nanoscales and the possible role of these parameters in jointly affecting human MSC osteogenic differentiation and maturation in vitro. A microarc CP coating was deposited on titanium substrates and characterized at the micro- and nanoscale. Human adult adipose-derived MSCs (hAMSCs or prenatal stromal cells from the human lung (HLPSCs were cultured on the CP surface to estimate MSC behavior. The roughness, nonuniform charge polarity, and EP of CP microarc coatings on a titanium substrate were shown to affect the osteogenic differentiation and maturation of hAMSCs and HLPSCs in vitro. The surface EP induced by the negative charge increased with increasing surface roughness at the microscale. The surface relief at the nanoscale had an impact on the sign of the EP. Negative electrical charges were mainly located within the micro- and nanosockets of the coating surface, whereas positive charges were detected predominantly at the nanorelief peaks. HLPSCs located in the sockets of the CP surface expressed the osteoblastic markers osteocalcin and alkaline phosphatase. The CP multilevel topography induced charge polarity and an EP and overall promoted the osteoblast phenotype of HLPSCs. The negative sign of the EP and its magnitude at the micro- and nanosockets might be sensitive factors that can trigger osteoblastic differentiation and maturation of human stromal cells.

  18. The preparation, surface structure, zeta potential, surface charge density and photocatalytic activity of TiO{sub 2} nanostructures of different shapes

    Energy Technology Data Exchange (ETDEWEB)

    Grover, Inderpreet Singh; Singh, Satnam; Pal, Bonamali, E-mail: bpal@thapar.edu

    2013-09-01

    Titania based nanocatalysts such as sodium titanates of different morphology having superior surface properties are getting wide importance in photocatalysis research. Despite having sodium (Na) contents and its high temperature synthesis (that generally deteriorate the photoreactivity), these Na-titanates often exhibit better photoactivity than P25-TiO{sub 2} catalyst. Hence, this work demonstrated the influence of crystal structure, BET surface area, surface charge, zeta potential (ζ) and metal loading on the photocatalytic activity of as-prepared sodium titanate nanotube (TNT) and titania nanorod (TNR). Straw like hollow orthorhombic-TNT (Na{sub 2}Ti{sub 2}O{sub 5}·H{sub 2}O) particles (W = 9–12 nm and L = 82–115 nm) and rice like pure anatase-TNR particles (W = 8–13 nm and L = 81–134 nm) are obtained by the hydrothermal treatment of P25-TiO{sub 2} with NaOH, which in fact, altered the net surface charge of TNT and TNR particles. The observed ζ = −2.82 (P25-TiO{sub 2}), −13.5 (TNT) and −22.5 mV (TNR) are significantly altered by the Ag and Cu deposition. It has been found here that TNT displayed best photocatalytic activity for the imidacloprid insecticide (C{sub 9}H{sub 10}ClN{sub 5}O{sub 2}) degradation to CO{sub 2} formation under UV irradiation because of its largest surface area 176 m{sup 2} g{sup −1} among the catalysts studied.

  19. On the instabilities of a potential vortex with a free surface

    DEFF Research Database (Denmark)

    Mougel, J.; Fabre, D.; Lacaze, L.

    2017-01-01

    , driven by rotating the bottom plate (the rotating bottom experiment) to explain the so-called rotating polygons instability (Vatistas J. Fluid Mech., vol. 217, 1990, pp. 241-248; Jansson et al., Phys. Rev. Lett., vol. 96, 2006, article 174502) in terms of surface wave interactions leading to resonance...... presented in Tophoj et al. (2013). Both the main resonances (thought to be at the root of the rotating polygons) and these secondary resonances are interpreted in terms of over-reflection phenomena by the WKBJ analysis. Finally, we provide experimental evidence for a secondary resonance supporting...... the numerical and theoretical analysis presented. These different methods and observations allow to support the unstable wave coupling mechanism as the physical process at the origin of the polygonal patterns observed in free-surface rotating flows....

  20. Curvularia haloperoxidase: Antimicrobial activity and potential application as a surface disinfectant

    DEFF Research Database (Denmark)

    Hansen, E.H.; Albertsen, Line; Johansen, Charlotte

    2003-01-01

    , to antimicrobial compounds. The Curvularia haloperoxidase system caused several-log-unit reductions in counts of bacteria (Pseudomonas spp., Escherichia coli, Serratia marcescens, Aeromonas salmonicida, Shewanella putrefaciens, Staphylococcus epidermidis, and Listeria monocytogenes), yeasts (Candida sp....... and Rhodotorula sp.), and filamentous fungi (Aspergillus niger, Aspergillus tubigensis, Aspergillus versicolor, Fusarium oxysporum, Penicillium chrysogenum, and Penicillium paxilli) cultured in suspension. Also, bacteria adhering to the surfaces of contact lenses were killed. The numbers of S. marcescens and S...

  1. Surface modification and characterization of basalt fibers as potential reinforcement of concretes

    Science.gov (United States)

    Iorio, M.; Santarelli, M. L.; González-Gaitano, G.; González-Benito, J.

    2018-01-01

    Basalt fibers were surface treated with silane coupling agents as a method to enhance the adhesion and durability of fiber-matrix interfaces in concrete based composite materials. In particular, this work has been focused on the study of basalt fibers chemical coatings with aminosilanes and their subsequent characterization. Surface treatments were carried out after removing the original sizing applied by manufacturer and pretreating them with an activation process of surface silanol regeneration. Different samples were considered to make convenient comparisons: as received fibers (commercial), calcinated fibers (without commercial sizing), activated samples (calcinated fibers subjected to an acid process for hydroxyl regeneration), and silanized fibers with γ-aminopropiltriethoxysilane, γ-aminopropilmethyldiethoxysilane and a mixture of 50% by weight of both silanes. A deep characterization was carried out in terms of structure using X-ray diffraction, XRD, and Fourier transform infrared spectroscopy, FTIR, thermal properties by thermogravimetric analysis, TGA, coupled with single differential thermal analysis, SDTA, and morphology by scanning electron microscopy, SEM, and atomic force microscopy, AFM.

  2. Image potential effect on the specular reflection coefficient of alkali ions scattered from a nickel surface at low energy

    International Nuclear Information System (INIS)

    Zemih, R.; Boudjema, M.; Benazeth, C.; Boudouma, Y.; Chami, A.C.

    2002-01-01

    The resonant charge exchange in the incoming path of alkali ions scattered at low energy from a polycrystalline nickel surface is studied by using the image effect occurring at glancing incidence (2-10 deg. from the surface plane) and for specular reflection. The part of the experimental artefacts (geometrical factor, surface roughness ...) is extracted from the reflection coefficient of almost completely neutralised projectiles (He + or Ne + ) compared with the coefficient obtained from numerical simulations (TRIM and MARLOWE codes). The present model explains very well the lowering of the reflection coefficient measured at grazing incidence (below 4 deg.). Furthermore, the optimised values of the charge fraction in the incoming path and the image potential are in agreement with the theoretical calculations in the case of Na + /Ni at 4 keV

  3. Effect of surface tension on the behavior of adhesive contact based on Lennard-Jones potential law

    Science.gov (United States)

    Zhu, Xinyao; Xu, Wei

    2018-02-01

    The present study explores the effect of surface tension on adhesive contact behavior where the adhesion is interpreted by long-range intermolecular forces. The adhesive contact is analyzed using the equivalent system of a rigid sphere and an elastic half space covered by a membrane with surface tension. The long-range intermolecular forces are modeled with the Lennard‒Jones (L‒J) potential law. The current adhesive contact issue can be represented by a nonlinear integral equation, which can be solved by Newton‒Raphson method. In contrast to previous studies which consider intermolecular forces as short-range, the present study reveals more details of the features of adhesive contact with surface tension, in terms of jump instabilities, pull-off forces, pressure distribution within the contact area, etc. The transition of the pull-off force is not only consistent with previous studies, but also presents some new interesting characteristics in the current situation.

  4. Self-assembled monolayers of semi-fluorinated thiols and disulfides with a potentially antibacterial terminal fragment on gold surfaces

    International Nuclear Information System (INIS)

    Thebault, P.; Taffin de Givenchy, E.; Guittard, F.; Guimon, C.; Geribaldi, S.

    2008-01-01

    Attempts to elaborate the best organized cationic self-assembled monolayers (SAMs) with sulfur derivatives containing potentially bactericidal quaternary ammonium salt moieties have been performed on gold with the final aim to obtain contact-active antibacterial surfaces. Four molecules bearing two hydrocarbon spacers with different lengths between the sulfur atom and the quaternized nitrogen atom, and two different terminal semi-fluorinated alkyl chains have been synthesised and used in view to evaluate their capacity for leading to the highest densities and the highest organization of potentially active molecules on the metal surface. The formation and quality of SAMs characterized by X-ray photoelectron spectroscopy, Internal Reflexion Infra Red Imaging, contact angle and blocking factor measurements depend on the lengths of both the hydrocarbon spacer and terminal perfluorinated chain

  5. Characterizing the potential energy surface of the water dimer with DFT: failures of some popular functionals for hydrogen bonding.

    Science.gov (United States)

    Anderson, Julie A; Tschumper, Gregory S

    2006-06-08

    Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P(f,d)+dif basis set. All ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional (BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one of the ten (H(2)O)(2) stationary points studied here.

  6. A Potential Method for Body and Surface Wave Propagation in Transversely Isotropic Half- and Full-Spaces

    Directory of Open Access Journals (Sweden)

    Mehdi Raoofian Naeeni

    2016-12-01

    Full Text Available The problem of propagation of plane wave including body and surface waves propagating in a transversely isotropic half-space with a depth-wise axis of material symmetry is investigated in details. Using the advantage of representation of displacement fields in terms of two complete scalar potential functions, the coupled equations of motion are uncoupled and reduced to two independent equations for potential functions. In this paper, the secular equations for determination of body and surface wave velocities are derived in terms of both elasticity coefficients and the direction of propagation. In particular, the longitudinal, transverse and Rayleigh wave velocities are determined in explicit forms. It is also shown that in transversely isotropic materials, a Rayleigh wave may propagate in different manner from that of isotropic materials. Some numerical results for synthetic transversely isotropic materials are also illustrated to show the behavior of wave motion due to anisotropic nature of the problem.

  7. Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

    Science.gov (United States)

    Galvão, B R L; Rodrigues, S P J; Varandas, A J C

    2008-07-28

    A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule.

  8. Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

    Science.gov (United States)

    Sachdeva, Ritika; Soni, Abhinav; Singh, V. P.; Saini, G. S. S.

    2018-05-01

    Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.

  9. A Relation Between the Eikonal Equation Associated to a Potential Energy Surface and a Hyperbolic Wave Equation.

    Science.gov (United States)

    Bofill, Josep Maria; Quapp, Wolfgang; Caballero, Marc

    2012-12-11

    The potential energy surface (PES) of a molecule can be decomposed into equipotential hypersurfaces. We show in this article that the hypersurfaces are the wave fronts of a certain hyperbolic partial differential equation, a wave equation. It is connected with the gradient lines, or the steepest descent, or the steepest ascent lines of the PES. The energy seen as a reaction coordinate plays the central role in this treatment.

  10. Influence of interfacial scattering and surface roughness on giant magnetoresistance in Fe/Cr trilayers using ab initio layer potentials

    International Nuclear Information System (INIS)

    Pereiro, M.; Botana, J.; Baldomir, D.; Warda, K.; Wojtczak, L.; Man'kovsky, S.V.; Iglesias, M.; Pardo, V.; Arias, J.E.

    2005-01-01

    Ab initio full-potential linearized augmented-plane-wave (FP-LAPW) method combined with the semiclassical Boltzmann formalism was employed to calculate the giant magnetoresistance ratio in the trilayers nFe/3Cr/nFe (1=< n=<8). The present results emphasize the very important role of the ferromagnetic layer as well as the interfacial scattering and surface roughness on the giant magnetoresistance effect

  11. Albedo and land surface temperature shift in hydrocarbon seepage potential area, case study in Miri Sarawak Malaysia

    Science.gov (United States)

    Suherman, A.; Rahman, M. Z. A.; Busu, I.

    2014-02-01

    The presence of hydrocarbon seepage is generally associated with rock or mineral alteration product exposures, and changes of soil properties which manifest with bare development and stress vegetation. This alters the surface thermodynamic properties, changes the energy balance related to the surface reflection, absorption and emission, and leads to shift in albedo and LST. Those phenomena may provide a guide for seepage detection which can be recognized inexpensively by remote sensing method. District of Miri is used for study area. Available topographic maps of Miri and LANDSAT ETM+ were used for boundary construction and determination albedo and LST. Three land use classification methods, namely fixed, supervised and NDVI base classifications were employed for this study. By the intensive land use classification and corresponding statistical comparison was found a clearly shift on albedo and land surface temperature between internal and external seepage potential area. The shift shows a regular pattern related to vegetation density or NDVI value. In the low vegetation density or low NDVI value, albedo of internal area turned to lower value than external area. Conversely in the high vegetation density or high NDVI value, albedo of internal area turned to higher value than external area. Land surface temperature of internal seepage potential was generally shifted to higher value than external area in all of land use classes. In dense vegetation area tend to shift the temperature more than poor vegetation area.

  12. Albedo and land surface temperature shift in hydrocarbon seepage potential area, case study in Miri Sarawak Malaysia

    International Nuclear Information System (INIS)

    Suherman, A; Rahman, M Z A; Busu, I

    2014-01-01

    The presence of hydrocarbon seepage is generally associated with rock or mineral alteration product exposures, and changes of soil properties which manifest with bare development and stress vegetation. This alters the surface thermodynamic properties, changes the energy balance related to the surface reflection, absorption and emission, and leads to shift in albedo and LST. Those phenomena may provide a guide for seepage detection which can be recognized inexpensively by remote sensing method. District of Miri is used for study area. Available topographic maps of Miri and LANDSAT ETM+ were used for boundary construction and determination albedo and LST. Three land use classification methods, namely fixed, supervised and NDVI base classifications were employed for this study. By the intensive land use classification and corresponding statistical comparison was found a clearly shift on albedo and land surface temperature between internal and external seepage potential area. The shift shows a regular pattern related to vegetation density or NDVI value. In the low vegetation density or low NDVI value, albedo of internal area turned to lower value than external area. Conversely in the high vegetation density or high NDVI value, albedo of internal area turned to higher value than external area. Land surface temperature of internal seepage potential was generally shifted to higher value than external area in all of land use classes. In dense vegetation area tend to shift the temperature more than poor vegetation area

  13. Polistes olivaceous decreases biotic surface colonization

    African Journals Online (AJOL)

    PRECIOUS

    2009-12-15

    Dec 15, 2009 ... grown under planktonic conditions (Brown and Gilbert,. 1993 ... barrier that prevents the diffusion of acids produced by ... Medicine as an anti-oxygenation agent for treat-ing renal ... were performed on supplemented Brain Heart Infusion (BHI) Agar .... new antibiotics and 61% of new antitumor drugs appro-.

  14. Polistes olivaceous decreases biotic surface colonization

    African Journals Online (AJOL)

    PRECIOUS

    2009-12-15

    Dec 15, 2009 ... Polistes olivaceous, extracted from honeycomb of De. Geer, is .... students were randomly recruited in the test between 2007 and. 2009. ..... 4: 114-123. Dennis DA, Gawronski TH, Sudo SZ, Harris RS, Folke LE (1975).

  15. Using neural networks to represent potential surfaces as sums of products.

    Science.gov (United States)

    Manzhos, Sergei; Carrington, Tucker

    2006-11-21

    By using exponential activation functions with a neural network (NN) method we show that it is possible to fit potentials to a sum-of-products form. The sum-of-products form is desirable because it reduces the cost of doing the quadratures required for quantum dynamics calculations. It also greatly facilitates the use of the multiconfiguration time dependent Hartree method. Unlike potfit product representation algorithm, the new NN approach does not require using a grid of points. It also produces sum-of-products potentials with fewer terms. As the number of dimensions is increased, we expect the advantages of the exponential NN idea to become more significant.

  16. Electrostatic control by lipids upon the membrane-bound (Na+ + K+)-ATPase. II. The influence of surface potential upon the activating ion equilibria.

    Science.gov (United States)

    Ahrens, M L

    1983-07-13

    Electrostatic influences upon the enzymatic activity of the (Na+ + K+)-ATPase from ox brain (EC 3.6.1.3) have been studied. (1) The characteristics of the temperature dependence of the activity - the slopes and inflection temperature, Ti, of the Arrhenius plots - have been shown to depend on the total concentration, but not on the specific properties of added monovalent ions. (2) The enzymatic activity has been shown to be subject simultaneously to unspecific and specific influences of alkali-metal ions or NH+4. Ion-specific effects result from different binding constants of complexation between activating ions and enzyme. These stability constants are affected by the formation of an electrical double layer at the membrane surface. With increasing electrostatic screening, the complex formation is destabilized and, as a consequence, the enzymatic activity decreases. (3) This interaction between ion binding and surface electrostatics enables the enzyme to adapt its activity to the actual ionic conditions. This gives rise to a complex net dependence of the enzymatic activity upon the concentrations of activating ions. Such dependencies are analyzed, and an 'activity surface' has been constructed which represents the enzymatic activity as a function of simultaneously varying concentrations of sodium and potassium. The shape of this activity surface is determined by the relations between ion concentrations, surface potential and the resulting stability of the complexation between the activating ions and the enzyme. By means of three-dimensional representation it is demonstrated that the adaptability of the stability constants is of great importance with respect to the maintenance of the optimal ionic concentrations within the living cell. Therefore, by means of the surrounding membrane, the ATPase is provided with a quality, in addition to its substrate specificity and catalytic ability, which is necessary for its function as a transport enzyme.

  17. Estimation of daily global solar radiation as a function of the solar energy potential at soil surface

    International Nuclear Information System (INIS)

    Pereira, A.B.; Vrisman, A.L.; Galvani, E.

    2002-01-01

    The solar radiation received at the surface of the earth, apart from its relevance to several daily human activities, plays an important role in the growth and development of plants. The aim of the current work was to develop and gauge an estimation model for the evaluation of the global solar radiation flux density as a function of the solar energy potential at soil surface. Radiometric data were collected at Ponta Grossa, PR, Brazil (latitude 25°13' S, longitude 50°03' W, altitude 880 m). Estimated values of solar energy potential obtained as a function of only one measurement taken at solar noon time were confronted with those measured by a Robitzsch bimetalic actinograph, for days that presented insolation ratios higher than 0.85. This data set was submitted to a simple linear regression analysis, having been obtained a good adjustment between observed and calculated values. For the estimation of the coefficients a and b of Angström's equation, the method based on the solar energy potential at soil surface was used for the site under study. The methodology was efficient to assess the coefficients, aiming at the determination of the global solar radiation flux density, whith quickness and simplicity, having also found out that the criterium for the estimation of the solar energy potential is equivalent to that of the classical methodology of Angström. Knowledge of the available solar energy potential and global solar radiation flux density is of great importance for the estimation of the maximum atmospheric evaporative demand, of water consumption by irrigated crops, and also for building solar engineering equipment, such as driers, heaters, solar ovens, refrigerators, etc [pt

  18. Quantifying the potential for reservoirs to secure future surface water yields in the world’s largest river basins

    Science.gov (United States)

    Liu, Lu; Parkinson, Simon; Gidden, Matthew; Byers, Edward; Satoh, Yusuke; Riahi, Keywan; Forman, Barton

    2018-04-01

    Surface water reservoirs provide us with reliable water supply, hydropower generation, flood control and recreation services. Yet reservoirs also cause flow fragmentation in rivers and lead to flooding of upstream areas, thereby displacing existing land-use activities and ecosystems. Anticipated population growth and development coupled with climate change in many regions of the globe suggests a critical need to assess the potential for future reservoir capacity to help balance rising water demands with long-term water availability. Here, we assess the potential of large-scale reservoirs to provide reliable surface water yields while also considering environmental flows within 235 of the world’s largest river basins. Maps of existing cropland and habitat conservation zones are integrated with spatially-explicit population and urbanization projections from the Shared Socioeconomic Pathways to identify regions unsuitable for increasing water supply by exploiting new reservoir storage. Results show that even when maximizing the global reservoir storage to its potential limit (∼4.3–4.8 times the current capacity), firm yields would only increase by about 50% over current levels. However, there exist large disparities across different basins. The majority of river basins in North America are found to gain relatively little firm yield by increasing storage capacity, whereas basins in Southeast Asia display greater potential for expansion as well as proportional gains in firm yield under multiple uncertainties. Parts of Europe, the United States and South America show relatively low reliability of maintaining current firm yields under future climate change, whereas most of Asia and higher latitude regions display comparatively high reliability. Findings from this study highlight the importance of incorporating different factors, including human development, land-use activities, and climate change, over a time span of multiple decades and across a range of different

  19. Climate change impact of livestock CH4 emission in India: Global temperature change potential (GTP) and surface temperature response.

    Science.gov (United States)

    Kumari, Shilpi; Hiloidhari, Moonmoon; Kumari, Nisha; Naik, S N; Dahiya, R P

    2018-01-01

    Two climate metrics, Global surface Temperature Change Potential (GTP) and the Absolute GTP (AGTP) are used for studying the global surface temperature impact of CH 4 emission from livestock in India. The impact on global surface temperature is estimated for 20 and 100 year time frames due to CH 4 emission. The results show that the CH 4 emission from livestock, worked out to 15.3 Tg in 2012. In terms of climate metrics GTP of livestock-related CH 4 emission in India in 2012 were 1030 Tg CO 2 e (GTP 20 ) and 62 Tg CO 2 e (GTP 100 ) at the 20 and 100 year time horizon, respectively. The study also illustrates that livestock-related CH 4 emissions in India can cause a surface temperature increase of up to 0.7mK and 0.036mK over the 20 and 100 year time periods, respectively. The surface temperature response to a year of Indian livestock emission peaks at 0.9mK in the year 2021 (9 years after the time of emission). The AGTP gives important information in terms of temperature change due to annual CH 4 emissions, which is useful when comparing policies that address multiple gases. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Impact of Surface Potential on Apatite Formation in Ti Alloys Subjected to Acid and Heat Treatments.

    Science.gov (United States)

    Yamaguchi, Seiji; Hashimoto, Hideki; Nakai, Ryusuke; Takadama, Hiroaki

    2017-09-24

    Titanium metal (Ti) and its alloys are widely used in orthopedic and dental fields. We have previously shown that acid and heat treatment was effective to introduce bone bonding, osteoconduction and osteoinduction on pure Ti. In the present study, acid and heat treatment with or without initial NaOH treatment was performed on typical Ti-based alloys used in orthopedic and dental fields. Dynamic movements of alloying elements were developed, which depended on the kind of treatment and type of alloy. It was found that the simple acid and heat treatment enriched/remained the alloying elements on Ti-6Al-4V, Ti-15Mo-5Zr-3Al and Ti-15Zr-4Nb-4Ta, resulting in neutral surface charges. Thus, the treated alloys did not form apatite in a simulated body fluid (SBF) within 3 days. In contrast, when the alloys were subjected to a NaOH treatment prior to an acid and heat treatment, alloying elements were selectively removed from the alloy surfaces. As a result, the treated alloys became positively charged, and formed apatite in SBF within 3 days. Thus, the treated alloys would be useful in orthopedic and dental fields since they form apatite even in a living body and bond to bone.

  1. Seismic potential of weak, near-surface faults revealed at plate tectonic slip rates.

    Science.gov (United States)

    Ikari, Matt J; Kopf, Achim J

    2017-11-01

    The near-surface areas of major faults commonly contain weak, phyllosilicate minerals, which, based on laboratory friction measurements, are assumed to creep stably. However, it is now known that shallow faults can experience tens of meters of earthquake slip and also host slow and transient slip events. Laboratory experiments are generally performed at least two orders of magnitude faster than plate tectonic speeds, which are the natural driving conditions for major faults; the absence of experimental data for natural driving rates represents a critical knowledge gap. We use laboratory friction experiments on natural fault zone samples at driving rates of centimeters per year to demonstrate that there is abundant evidence of unstable slip behavior that was not previously predicted. Specifically, weak clay-rich fault samples generate slow slip events (SSEs) and have frictional properties favorable for earthquake rupture. Our work explains growing field observations of shallow SSE and surface-breaking earthquake slip, and predicts that such phenomena should be more widely expected.

  2. Potential of fish scales as a filling material in surface coating of cellulosic paper.

    Science.gov (United States)

    Ural, Elif; Kandirmaz, Emine A

    2018-01-01

    Paper is one of the important inputs for the printing industry, and the most important leading parameter in the printing process is its brightness. Brightness can be brought to paper using coatings and sizing. Desired surface properties and, most importantly, surface roughness can be achieved by changing the contents of the coating and sizing of the materials it contains. The use of biomaterials is becoming more important in the paper industry, as they represent substances with a lower carbon footprint. Fish scales are already used as a filling material, cosmetic material and fish food, as well as for determining the age of fish. Fish scales were brought to different sizes by a milling process. Paper formulations including different amounts of fish scales were prepared with fish scales, and coatings on raw paper were subjected to test printings in IGT-C1, with formulations and physical characteristics of coatings such as brightness, lightfastness, strength, adhesion etc. being determined. Regarding the value of yellowness, mixtures of 2.5%-10% can be used. The maximum value of brightness was obtained from a mixture of 10%. Aging visibly changed the colors. The coatings obtained were brighter than the initial coating compositions. The top quality formulation was the coating with 5% medium-sized fish scale particles.

  3. Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

    Science.gov (United States)

    Schröder, Markus; Meyer, Hans-Dieter

    2017-08-01

    We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.

  4. Surface display of Clonorchis sinensis enolase on Bacillus subtilis spores potentializes an oral vaccine candidate.

    Science.gov (United States)

    Wang, Xiaoyun; Chen, Wenjun; Tian, Yanli; Mao, Qiang; Lv, Xiaoli; Shang, Mei; Li, Xuerong; Yu, Xinbing; Huang, Yan

    2014-03-10

    Clonorchis sinensis (C. sinensis) infections remain the common public health problem in freshwater fish consumption areas. New effective prevention strategies are still the urgent challenges to control this kind of foodborne infectious disease. The biochemical importance and biological relevance render C. sinensis enolase (Csenolase) as a potential vaccine candidate. In the present study, we constructed Escherichia coli/Bacillus subtilis shuttle genetic engineering system and investigated the potential of Csenolase as an oral vaccine candidate for C. sinensis prevention in different immunization routes. Our results showed that, compared with control groups, both recombinant Csenolase protein and nucleic acid could induce a mixed IgG1/IgG2a immune response when administrated subcutaneously (Psinensis infection. Csenolase derived oral vaccine conferred worm reduction rate and egg reduction rate at 60.07% (Psinensis prevention. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. The Potential Well-Depth U Constraints on the Surface Gravitational ...

    Indian Academy of Sciences (India)

    of in nuclear matter, the experimental values indicate a nonrelativistic poten- tial of about −16 MeV (Fukuda et al. 1998) and −14 MeV (Khaustov et al. 2000) or less, respectively. But Dover & Gal (1983), based on their analysis of emulsion data, found the -nucleus potential well-depth to be 21−24 MeV. In actual calculation, a.

  6. Nanoparticles assume electrical potential according to substrate, size and surface termination

    Czech Academy of Sciences Publication Activity Database

    Stehlík, Štěpán; Petit, T.; Girard, H.A.; Arnault, J.-C.; Kromka, Alexander; Rezek, Bohuslav

    2013-01-01

    Roč. 29, č. 5 (2013), s. 1634-1641 ISSN 0743-7463 R&D Projects: GA ČR(CZ) GBP108/12/G108 Grant - others:AVČR(CZ) M100100902 Institutional support: RVO:68378271 Keywords : diamond and gold nanoparticles * electrical potential * AFM * KFM Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.384, year: 2013

  7. Back-angle anomaly 16O + 28Si and phenomenological effective surface potential

    International Nuclear Information System (INIS)

    Saad, S.S.; Darwish, N.Z.; El-Sharkawy

    1995-01-01

    The connection between the equations of classical hydrodynamics describing the flow of a liquid and the quantum-mechanical Schrodinger equation is discussed. A non-linear form of the latter is derived. The non-linearity of the Schrodinger equation is approximated by a phenomenological potential which is used to compute the differential cross-section (dσ/dΩ) for the elastic scattering of 16 O on 28 Si. (author)

  8. Surface potential measurement of the insulator with secondary electron caused by negative ion implantation

    International Nuclear Information System (INIS)

    Tsuji, Hiroshi; Toyota, Yoshitaka; Nagumo, Syoji; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki; Tanjyo, Masayasu; Matsuda, Kohji.

    1994-01-01

    Ion implantation has the merit of the good controllability of implantation profile and low temperature process, and has been utilized for the impurity introduction in LSI production. However, positive ion implantation is carried out for insulator or insulated conductor substrates, their charged potential rises, which is a serious problem. As the requirement for them advanced, charge compensation method is not the effective means for resolving it. The negative ion implantation in which charging is little was proposed. When the experiment on the negative ion implantation into insulated conductors was carried out, it was verified that negative ion implantation is effective as the implantation process without charging. The method of determining the charged potential of insulators at the time of negative ion implantation by paying attention to the energy distribution of the secondary electrons emitted from substrates at the time was devised. The energy analyzer for measuring the energy distribution of secondary electrons was made, and the measurement of the charged potential of insulators was carried out. The principle of the measurement, the measuring system and the experimental results are reported. (K.I.)

  9. Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide.

    Science.gov (United States)

    Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa

    2011-08-14

    A six-dimensional potential energy hypersurface (PES) for two interacting rigid hydrogen sulfide molecules was determined from high-level quantum-mechanical ab initio computations. A total of 4016 points for 405 different angular orientations of two molecules were calculated utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory and extrapolating the calculated interaction energies to the complete basis set limit. An analytical site-site potential function with eleven sites per hydrogen sulfide molecule was fitted to the interaction energies. The PES has been validated by computing the second pressure virial coefficient, shear viscosity, thermal conductivity and comparing with the available experimental data. The calculated values of volume viscosity were not used to validate the potential as the low accuracy of the available data precluded such an approach. The second pressure virial coefficient was evaluated by means of the Takahashi and Imada approach, while the transport properties, in the dilute limit, were evaluated by utilizing the classical trajectory method. In general, the agreement with the primary experimental data is within the experimental error for temperatures higher than 300 K. For lower temperatures the lack of reliable data indicates that the values of the second pressure virial coefficient and of the transport properties calculated in this work are currently the most accurate estimates for the thermophysical properties of hydrogen sulfide.

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

    Directory of Open Access Journals (Sweden)

    Krishnamoorthy Arumugam

    2014-04-01

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

  11. Numerical simulations of electric potential field for alternating current potential drop associated with surface cracks in low-alloy steel nuclear material

    Science.gov (United States)

    Yeh, Chun-Ping; Huang, Jiunn-Yuan

    2018-04-01

    Low-alloy steels used as structural materials in nuclear power plants are subjected to cyclic stresses during power plant operations. As a result, cracks may develop and propagate through the material. The alternating current potential drop technique is used to measure the lengths of cracks in metallic components. The depth of the penetration of the alternating current is assumed to be small compared to the crack length. This assumption allows the adoption of the unfolding technique to simplify the problem to a surface Laplacian field. The numerical modelling of the electric potential and current density distribution prediction model for a compact tension specimen and the unfolded crack model are presented in this paper. The goal of this work is to conduct numerical simulations to reduce deviations occurring in the crack length measurements. Numerical simulations were conducted on AISI 4340 low-alloy steel with different crack lengths to evaluate the electric potential distribution. From the simulated results, an optimised position for voltage measurements in the crack region was proposed.

  12. Response Surface Methodology: An Extensive Potential to Optimize in vivo Photodynamic Therapy Conditions

    International Nuclear Information System (INIS)

    Tirand, Loraine; Bastogne, Thierry; Bechet, Denise M.Sc.; Linder, Michel; Thomas, Noemie; Frochot, Celine; Guillemin, Francois; Barberi-Heyob, Muriel

    2009-01-01

    Purpose: Photodynamic therapy (PDT) is based on the interaction of a photosensitizing (PS) agent, light, and oxygen. Few new PS agents are being developed to the in vivo stage, partly because of the difficulty in finding the right treatment conditions. Response surface methodology, an empirical modeling approach based on data resulting from a set of designed experiments, was suggested as a rational solution with which to select in vivo PDT conditions by using a new peptide-conjugated PS targeting agent, neuropilin-1. Methods and Materials: A Doehlert experimental design was selected to model effects and interactions of the PS dose, fluence, and fluence rate on the growth of U87 human malignant glioma cell xenografts in nude mice, using a fixed drug-light interval. All experimental results were computed by Nemrod-W software and Matlab. Results: Intrinsic diameter growth rate, a tumor growth parameter independent of the initial volume of the tumor, was selected as the response variable and was compared to tumor growth delay and relative tumor volumes. With only 13 experimental conditions tested, an optimal PDT condition was selected (PS agent dose, 2.80 mg/kg; fluence, 120 J/cm 2 ; fluence rate, 85 mW/cm 2 ). Treatment of glioma-bearing mice with the peptide-conjugated PS agent, followed by the optimized PDT condition showed a statistically significant improvement in delaying tumor growth compared with animals who received the PDT with the nonconjugated PS agent. Conclusions: Response surface methodology appears to be a useful experimental approach for rapid testing of different treatment conditions and determination of optimal values of PDT factors for any PS agent.

  13. [Sources, pollution statue and potential ecological risk of heavy metals in surface sediments of Aibi Lake, Northwest China].

    Science.gov (United States)

    Zhang, Zhao-Yong; Abuduwaili, Jilili; Jiang, Feng-Qing

    2015-02-01

    In this paper, the surface sediment samples were harvested from Aibi Lake, and total contents of 8 heavy metals ( Cu, Pb, Zn, As, Hg, Cr, Ni and Cd) were determined. Then the sources, pollution statue, and potential ecological risk were analyzed by using multiple analysis methods. The results show that: (1) The order of the skewness for these 8 heavy metals is: Hg > Cd > Pb > Zn > As > Cu > Cr > Ni. (2) Multivariate statistical analysis shows that 8 heavy metals can be classified to 2 principle components, among which PC1 ( Cd, Pb, Hg and Zn) is man-made source factor and mainly came from all kinds of waste of agriculture; PC2 ( Cu, Ni, Cr and As) is natural source and was mainly controlled by the background of the natural geography of this area. (3) Accumulation of index evaluation results show that the order of pollution degree values of 8 heavy metals in surface sediments of Aibi Lake is: Cd > Hg > Pb > Zn > As > Cu > Ni > Cr. In all samples, heavy metals Hg, Cd and Pb all belong to low and partial moderate pollution statue, while Zn, As, Cr, Ni and Cu belong to no pollution statue in majority samples. (4) Potential ecological risk assessment results show that the potential ecological risk of heavy metals in surface sediments of Aibi Lake mainly caused by Cd, Hg and Pb, and they accounting for 42.6%, 28.6% and 24.0% of the total amount, respectively, among which Cd is the main ecological risk factor, followed by Hg and Pb. In all samples, the potential ecological risk index values (RI) of 8 heavy metals are all lower than 150, and they are all at low ecological risk levels. However, this research also shows that there have high content of Cd and Pb in the sediment. Therefore, we should make long-term monitoring of the lake environment.

  14. Potential contribution of surface-dwelling Sargassum algae to deep-sea ecosystems in the southern North Atlantic

    Science.gov (United States)

    Baker, Philip; Minzlaff, Ulrike; Schoenle, Alexandra; Schwabe, Enrico; Hohlfeld, Manon; Jeuck, Alexandra; Brenke, Nils; Prausse, Dennis; Rothenbeck, Marcel; Brix, Saskia; Frutos, Inmaculada; Jörger, Katharina M.; Neusser, Timea P.; Koppelmann, Rolf; Devey, Colin; Brandt, Angelika; Arndt, Hartmut

    2018-02-01

    Deep-sea ecosystems, limited by their inability to use primary production as a source of carbon, rely on other sources to maintain life. Sedimentation of organic carbon into the deep sea has been previously studied, however, the high biomass of sedimented Sargassum algae discovered during the VEMA Transit expedition in 2014/2015 to the southern North Atlantic, and its potential as a regular carbon input, has been an underestimated phenomenon. To determine the potential for this carbon flux, a literature survey of previous studies that estimated the abundance of surface water Sargassum was conducted. We compared these estimates with quantitative analyses of sedimented Sargassum appearing on photos taken with an autonomous underwater vehicle (AUV) directly above the abyssal sediment during the expedition. Organismal communities associated to Sargassum fluitans from surface waters were investigated and Sargassum samples collected from surface waters and the deep sea were biochemically analyzed (fatty acids, stable isotopes, C:N ratios) to determine degradation potential and the trophic significance within deep-sea communities. The estimated Sargassum biomass (fresh weight) in the deep sea (0.07-3.75 g/m2) was several times higher than that estimated from surface waters in the North Atlantic (0.024-0.84 g/m2). Biochemical analysis showed degradation of Sargassum occurring during sedimentation or in the deep sea, however, fatty acid and stable isotope analysis did not indicate direct trophic interactions between the algae and benthic organisms. Thus, it is assumed that components of the deep-sea microbial food web form an important link between the macroalgae and larger benthic organisms. Evaluation of the epifauna showed a diverse nano- micro-, meio, and macrofauna on surface Sargassum and maybe transported across the Atlantic, but we had no evidence for a vertical exchange of fauna components. The large-scale sedimentation of Sargassum forms an important trophic link

  15. Exact analytical modeling of magnetic vector potential in surface inset permanent magnet DC machines considering magnet segmentation

    Science.gov (United States)

    Jabbari, Ali

    2018-01-01

    Surface inset permanent magnet DC machine can be used as an alternative in automation systems due to their high efficiency and robustness. Magnet segmentation is a common technique in order to mitigate pulsating torque components in permanent magnet machines. An accurate computation of air-gap magnetic field distribution is necessary in order to calculate machine performance. An exact analytical method for magnetic vector potential calculation in surface inset permanent magnet machines considering magnet segmentation has been proposed in this paper. The analytical method is based on the resolution of Laplace and Poisson equations as well as Maxwell equation in polar coordinate by using sub-domain method. One of the main contributions of the paper is to derive an expression for the magnetic vector potential in the segmented PM region by using hyperbolic functions. The developed method is applied on the performance computation of two prototype surface inset magnet segmented motors with open circuit and on load conditions. The results of these models are validated through FEM method.

  16. Aerobic biodegradation potential of endocrine disrupting chemicals in surface-water sediment at Rocky Mountains National Park, USA

    Science.gov (United States)

    Bradley, Paul M.; Battaglin, William A.; Iwanowicz, Luke R.; Clark, Jimmy M.; Journey, Celeste A.

    2016-01-01

    Endocrine disrupting chemicals (EDC) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDC, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountains National Park (ROMO). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 14C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. ROMO bed sediment microbial communities also effectively degraded the xenoestrogens, bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The current results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged.

  17. A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

    International Nuclear Information System (INIS)

    Spielfiedel, Annie; Balança, Christian; Feautrier, Nicole; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Lique, François

    2015-01-01

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N 2 H + and H 2 molecules. A preliminary study of the reactivity of N 2 H + with H 2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N 2 H + –H 2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm −1 . Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N 2 H + and H 2 should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H 2 (j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations

  18. A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.

    Science.gov (United States)

    Spielfiedel, Annie; Senent, Maria Luisa; Kalugina, Yulia; Scribano, Yohann; Balança, Christian; Lique, François; Feautrier, Nicole

    2015-07-14

    We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm(-1). Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H(+) and H2 should be very difficult to carry out. To overcome this difficulty, the "adiabatic-hindered-rotor" treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

  19. Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

    Science.gov (United States)

    Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

    2018-04-01

    We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

  20. Aerobic biodegradation potential of endocrine-disrupting chemicals in surface-water sediment at Rocky Mountain National Park, USA.

    Science.gov (United States)

    Bradley, Paul M; Battaglin, William A; Iwanowicz, Luke R; Clark, Jimmy M; Journey, Celeste A

    2016-05-01

    Endocrine-disrupting chemicals (EDCs) in surface water and bed sediment threaten the structure and function of aquatic ecosystems. In natural, remote, and protected surface-water environments where contaminant releases are sporadic, contaminant biodegradation is a fundamental driver of exposure concentration, timing, duration, and, thus, EDC ecological risk. Anthropogenic contaminants, including known and suspected EDCs, were detected in surface water and sediment collected from 2 streams and 2 lakes in Rocky Mountain National Park (Colorado, USA). The potential for aerobic EDC biodegradation was assessed in collected sediments using 6 (14) C-radiolabeled model compounds. Aerobic microbial mineralization of natural (estrone and 17β-estradiol) and synthetic (17α-ethinylestradiol) estrogen was significant at all sites. Bed sediment microbial communities in Rocky Mountain National Park also effectively degraded the xenoestrogens bisphenol-A and 4-nonylphenol. The same sediment samples exhibited little potential for aerobic biodegradation of triclocarban, however, illustrating the need to assess a wider range of contaminant compounds. The present study's results support recent concerns over the widespread environmental occurrence of carbanalide antibacterials, like triclocarban and triclosan, and suggest that backcountry use of products containing these compounds should be discouraged. Published 2015 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and, as such, is in the public domain in the United States of America.