Sample records for surface water-groundwater interactions

  1. Surface water - groundwater interactions at different spatial and temporal scales

    Sebök, Éva

    in lowland catchments, mainly exploring and assessing Distributed Temperature Sensing (DTS) which by detecting variability in temperatures at the Sediment-Water Interface (SWI) can indirectly map variability in groundwater discharge at several spatial and temporal scales. On the small-scale (...As there is a growing demand for the protection and optimal management of both the surface water and groundwater resources, the understanding of their exchange processes is of great importance. This PhD study aimed at describing the natural spatial and temporal variability of these interactions...... detected large spatial variability in SWI temperatures with scattered high-discharge sites in a stream and also in a lake where discharge fluxes were estimated by vertical temperature profiles and seepage meter measurements. On the kilometre scale DTS indicated less spatial variability in streambed...

  2. Mathematical modelling of surface water-groundwater flow and salinity interactions in the coastal zone

    Spanoudaki, Katerina; Kampanis, Nikolaos A.


    Coastal areas are the most densely-populated areas in the world. Consequently water demand is high, posing great pressure on fresh water resources. Climatic change and its direct impacts on meteorological variables (e.g. precipitation) and indirect impact on sea level rise, as well as anthropogenic pressures (e.g. groundwater abstraction), are strong drivers causing groundwater salinisation and subsequently affecting coastal wetlands salinity with adverse effects on the corresponding ecosystems. Coastal zones are a difficult hydrologic environment to represent with a mathematical model due to the large number of contributing hydrologic processes and variable-density flow conditions. Simulation of sea level rise and tidal effects on aquifer salinisation and accurate prediction of interactions between coastal waters, groundwater and neighbouring wetlands requires the use of integrated surface water-groundwater models. In the past few decades several computer codes have been developed to simulate coupled surface and groundwater flow. In these numerical models surface water flow is usually described by the 1-D Saint Venant equations (e.g. Swain and Wexler, 1996) or the 2D shallow water equations (e.g. Liang et al., 2007). Further simplified equations, such as the diffusion and kinematic wave approximations to the Saint Venant equations, are also employed for the description of 2D overland flow and 1D stream flow (e.g. Gunduz and Aral, 2005). However, for coastal bays, estuaries and wetlands it is often desirable to solve the 3D shallow water equations to simulate surface water flow. This is the case e.g. for wind-driven flows or density-stratified flows. Furthermore, most integrated models are based on the assumption of constant fluid density and therefore their applicability to coastal regions is questionable. Thus, most of the existing codes are not well-suited to represent surface water-groundwater interactions in coastal areas. To this end, the 3D integrated

  3. Experimental and numerical modelling of surface water-groundwater flow and pollution interactions under tidal forcing

    Spanoudaki, Katerina; Bockelmann-Evans, Bettina; Schaefer, Florian; Kampanis, Nikolaos; Nanou-Giannarou, Aikaterini; Stamou, Anastasios; Falconer, Roger


    Surface water and groundwater are integral components of the hydrologic continuum and the interaction between them affects both their quantity and quality. However, surface water and groundwater are often considered as two separate systems and are analysed independently. This separation is partly due to the different time scales, which apply in surface water and groundwater flows and partly due to the difficulties in measuring and modelling their interactions (Winter et al., 1998). Coastal areas in particular are a difficult hydrologic environment to represent with a mathematical model due to the large number of contributing hydrologic processes. Accurate prediction of interactions between coastal waters, groundwater and neighbouring wetlands, for example, requires the use of integrated surface water-groundwater models. In the past few decades a large number of mathematical models and field methods have been developed in order to quantify the interaction between groundwater and hydraulically connected surface water bodies. Field studies may provide the best data (Hughes, 1995) but are usually expensive and involve too many parameters. In addition, the interpretation of field measurements and linking with modelling tools often proves to be difficult. In contrast, experimental studies are less expensive and provide controlled data. However, experimental studies of surface water-groundwater interaction are less frequently encountered in the literature than filed studies (e.g. Ebrahimi et al., 2007; Kuan et al., 2012; Sparks et al., 2013). To this end, an experimental model has been constructed at the Hyder Hydraulics Laboratory at Cardiff University to enable measurements to be made of groundwater transport through a sand embankment between a tidal water body such as an estuary and a non-tidal water body such as a wetland. The transport behaviour of a conservative tracer was studied for a constant water level on the wetland side of the embankment, while running a

  4. Surface Water-Groundwater Interactions as a Critical Component of Uranium Plume Persistence

    Williams, K. H.; Christensen, J. N.; Hobson, C.


    Residual contamination of soils, sediments and groundwater by uranium milling operations presents a lingering problem at former mill sites throughout the upper Colorado River Basin in the western USA. Remedial strategies predicated upon natural flushing by low uranium recharge waters have frequently failed to achieve target concentrations set by national and state regulators. Flushing times of tens of years have often yielded negligible decreases in groundwater uranium concentrations, with extrapolated trends suggesting multiple decades or longer may be required to achieve regulatory goals. The U.S. Department of Energy's Rifle, Colorado field site serves as a natural laboratory for investigating the underlying causes for uranium plume persistence, with recent studies there highlighting the important role that surface water-groundwater interactions play in sustaining uranium delivery to the aquifer. Annual snowmelt-driven increases in Colorado River discharge induce 1-2 m excursions in groundwater elevation at the Rifle site, which enables residual tailings-contaminated materials (so-called Supplemental Standards) to become hydrologically connected to the aquifer for short periods of time during peak discharge. The episodic contact between shallow groundwater and residual contamination leads to abrupt 20-fold increases in groundwater uranium concentration, which serve to seasonally replenish the plume given the location of the Supplemental Standards along the upgradient edge of the aquifer. Uranium isotope composition changes abruptly as uranium concentrations increase reflecting the contribution of a temporally distinct contaminant reservoir. The release of uranium serves to potentially replenish organic matter rich sediments located within the alluvial aquifer at downstream locations, which have been postulated to serve as a parallel contributor to plume persistence following the uptake, immobilization, and slow re-oxidation of uranium.

  5. Modeling the Surface Water-Groundwater Interaction in Arid and Semi-Arid Regions Impacted by Agricultural Activities

    Tian, Y.; Wu, B.; Zheng, Y.


    In many semi-arid and arid regions, interaction between surface water and groundwater plays an important role in the eco-hydrological system. The interaction is often complicated by agricultural activities such as surface water diversion, groundwater pumping, and irrigation. In existing surface water-groundwater integrated models, simulation of the interaction is often simplified, which could introduce significant simulation uncertainty under certain circumstance. In this study, GSFLOW, a USGS model coupling PRMS and MODFLOW, was improved to better characterize the surface water-groundwater interaction. The practices of water diversion from rivers, groundwater pumping and irrigation are explicitly simulated. In addition, the original kinematic wave routing method was replaced by a dynamic wave routing method. The improved model was then applied in Zhangye Basin (the midstream part of Heihe River Baisn), China, where the famous 'Silk Road' came through. It is a typical semi-arid region of the western China, with extensive agriculture in its oasis. The model was established and calibrated using the data in 2000-2008. A series of numerical experiments were conducted to evaluate the effect of those improvements. It has been demonstrated that with the improvements, the observed streamflow and groundwater level were better reproduced by the model. The improvements have a significant impact on the simulation of multiple fluxes associated with the interaction, such as groundwater discharge, riverbed seepage, infiltration, etc. Human activities were proved to be key elements of the water cycle in the study area. The study results have important implications to the water resources modeling and management in semi-arid and arid basins.

  6. Response of groundwater level and surface-water/groundwater interaction to climate variability: Clarence-Moreton Basin, Australia

    Cui, Tao; Raiber, Matthias; Pagendam, Dan; Gilfedder, Mat; Rassam, David


    Understanding the response of groundwater levels in alluvial and sedimentary basin aquifers to climatic variability and human water-resource developments is a key step in many hydrogeological investigations. This study presents an analysis of groundwater response to climate variability from 2000 to 2012 in the Queensland part of the sedimentary Clarence-Moreton Basin, Australia. It contributes to the baseline hydrogeological understanding by identifying the primary groundwater flow pattern, water-level response to climate extremes, and the resulting dynamics of surface-water/groundwater interaction. Groundwater-level measurements from thousands of bores over several decades were analysed using Kriging and nonparametric trend analysis, together with a newly developed three-dimensional geological model. Groundwater-level contours suggest that groundwater flow in the shallow aquifers shows local variations in the close vicinity of streams, notwithstanding general conformance with topographic relief. The trend analysis reveals that climate variability can be quickly reflected in the shallow aquifers of the Clarence-Moreton Basin although the alluvial aquifers have a quicker rainfall response than the sedimentary bedrock formations. The Lockyer Valley alluvium represents the most sensitively responding alluvium in the area, with the highest declining (-0.7 m/year) and ascending (2.1 m/year) Sen's slope rates during and after the drought period, respectively. Different surface-water/groundwater interaction characteristics were observed in different catchments by studying groundwater-level fluctuations along hydrogeologic cross-sections. The findings of this study lay a foundation for future water-resource management in the study area.

  7. Quantifying the influence of surface water-groundwater interaction on nutrient flux in a lowland karst catchment

    McCormack, T.; Naughton, O.; Johnston, P. M.; Gill, L. W.


    Nutrient contamination of surface waters and groundwaters is an issue of growing importance as the risks associated with agricultural run-off escalate due to increasing demands on global food production. In this study, the influence of surface water-groundwater interaction on the nutrient flux in a lowland karst catchment was investigated with the aid of alkalinity sampling and a hydrological model. The objective of the study was to determine the impact of ephemeral karst lakes (turloughs) on the surface water-groundwater nutrient flux, and whether these lakes act as sources or sinks of nutrients within the groundwater flow system. Water samples were tested from a variety of rivers, turloughs, boreholes and springs at monthly intervals over 3 years. Alkalinity sampling was used to elucidate the contrasting hydrological functioning between different turloughs. Such disparate hydrological functioning was further investigated with the aid of a hydrological model which allowed for an estimate of allogenically and autogenically derived nutrient loading into the karst system. The model also allowed for an investigation of mixing within the turloughs, comparing observed behaviours with the hypothetical conservative behaviour allowed for by the model. Within the turloughs, recorded nutrient concentrations were found to reduce over the flooded period, even though the turloughs hydrological functioning (and the hydrological model) suggested this would not occur under conservative conditions. As such, it was determined that nutrient loss processes were occurring within the system. Denitrification during stable flooded periods (typically 3-4 months per year) was deemed to be the main process reducing nitrogen concentrations within the turloughs, whereas phosphorus loss is thought to occur mostly via sedimentation and subsequent soil deposition. The results from this study suggest that, in stable conditions, ephemeral lakes can impart considerable nutrient losses on a karst

  8. GSFLOW model simulations used to evaluate the impact of irrigated agriculture on surface water - groundwater interaction

    U.S. Geological Survey, Department of the Interior — Watershed-scale coupled surface water (SW) – groundwater (GW) flow modeling was used to examine changes in streamflow and SW – GW interaction resulting from...

  9. Limitations of fibre optic distributed temperature sensing for quantifying surface water groundwater interactions

    H. Roshan


    Full Text Available Studies of surface water–groundwater interactions using fiber optic distributed temperature sensing (FO-DTS has increased in recent years. However, only a few studies to date have explored the limitations of FO-DTS in detecting groundwater discharge to streams. A FO_DTS system was therefore tested in a flume under controlled laboratory conditions for its ability to accurately measure the discharge of hot or cold groundwater into a simulated surface water flow. In the experiment the surface water (SW and groundwater (GW velocities, expressed as ratios (vgw/vsw, were varied from 0.21% to 61.7%; temperature difference between SW-GW were varied from 2 to 10 °C; the direction of temperature gradient were varied with both cold and-hot water injection; and two different bed materials were used to investigate their effects on FO_DTS's detection limit of groundwater discharge. The ability of the FO_DTS system to detect the discharge of groundwater of a different temperature in the laboratory environment was found to be mainly dependent upon the surface and groundwater flow velocities and their temperature difference. A correlation was proposed to estimate the groundwater discharge from temperature. The correlation is valid when the ratio of the apparent temperature response to the source temperature difference is above 0.02.

  10. Water level observations from Unmanned Aerial Vehicles for improving estimates of surface water-groundwater interaction

    Bandini, Filippo; Butts, Michael; Vammen Jacobsen, Torsten


    . However, traditional river gauging stations are normally spaced too far apart to capture spatial patterns in the water surface, while spaceborne observations have limited spatial and temporal resolution. UAVs (Unmanned Aerial Vehicles) can retrieve river water level measurements, providing: i) high...

  11. Surface water?groundwater interactions in an alluvial plain: Chemical and isotopic systematics

    Négrel, Ph.; Petelet-Giraud, E.; Barbier, J.; Gautier, E.


    Our work on the Loire River forms part of a French National Research Program dedicated to wetlands and aims to better understand the global functioning of the system from the hydrological, geochemical, ecological and sociological aspects. The present study, using a coupled hydrological and geochemical (stable and Sr isotopes) approach, focuses on the 'Soulangy' site with its secondary anastomosing channels just below the confluence of the Loire and Allier rivers, and also on the 'Dorna``nt' site with two unconnected oxbow lakes 50 km upstream of the confluence. The stable isotopes of water ( δ18O, δ2H) show that the alluvial (or riverbank) aquifer feeds the Loire River during the summer, but is not recharged by the river during flood periods in the winter; the alluvial groundwater thus has a purely local origin from precipitation. The major elements reveal an anthropogenic input of Cl and more importantly of NO 3, especially near farms. The 87Sr/ 86Sr isotopes identify different groundwater layers in the alluvium, i.e. an upper and a lower alluvial aquifer, and a perched aquifer at Dornant, that have relatively complex relationships with the surface water. The two main rivers (Loire and Allier) present distinct geochemical characteristics reflecting the different lithologies that they drain upstream. In addition, the secondary channels, lying parallel to the Loire main stream at the Soulangy site, give different geochemical signatures, which shows that they are not fed by the same overflows of the Loire; they are more-or-less well connected to the upper level of the alluvial plain, and a longitudinal study of one of these channels has revealed a Loire River influence progressively replaced by a water contribution from the upper alluvial aquifer. Similarly, the two oxbow lakes at the Dornant site are not supplied by the same water during the summer months. A conceptual scheme of the Loire hydrosystem based on δ18O and 87Sr/ 86Sr suggests that the isotopic

  12. Assessing the impact of model spin-up on surface water-groundwater interactions using an integrated hydrologic model

    Ajami, Hoori


    Integrated land surface-groundwater models are valuable tools in simulating the terrestrial hydrologic cycle as a continuous system and exploring the extent of land surface-subsurface interactions from catchment to regional scales. However, the fidelity of model simulations is impacted not only by the vegetation and subsurface parameterizations, but also by the antecedent condition of model state variables, such as the initial soil moisture, depth to groundwater, and ground temperature. In land surface modeling, a given model is often run repeatedly over a single year of forcing data until it reaches an equilibrium state: the point at which there is minimal artificial drift in the model state or prognostic variables (most often the soil moisture). For more complex coupled and integrated systems, where there is an increased computational cost of simulation and the number of variables sensitive to initialization is greater than in traditional uncoupled land surface modeling schemes, the challenge is to minimize the impact of initialization while using the smallest spin-up time possible. In this study, multicriteria analysis was performed to assess the spin-up behavior of the ParFlow.CLM integrated groundwater-surface water-land surface model over a 208 km2 subcatchment of the Ringkobing Fjord catchment in Denmark. Various measures of spin-up performance were computed for model state variables such as the soil moisture and groundwater storage, as well as for diagnostic variables such as the latent and sensible heat fluxes. The impacts of initial conditions on surface water-groundwater interactions were then explored. Our analysis illustrates that the determination of an equilibrium state depends strongly on the variable and performance measure used. Choosing an improper initialization of the model can generate simulations that lead to a misinterpretation of land surface-subsurface feedback processes and result in large biases in simulated discharge. Estimated spin

  13. Investigating the effect of surface water - groundwater interactions on stream temperature using Distributed temperature sensing and instream temperature model

    Karthikeyan, Matheswaran; Blemmer, Morten; Mortensen, Julie Flor;


    Surface water–groundwater interactions at the stream interface influences, and at times controls the stream temperature, a critical water property driving biogeochemical processes. This study investigates the effects of these interactions on temperature of Stream Elverdamsåen in Denmark using...... the Distributed Temperature Sensing (DTS) system and instream temperature modelling. Locations of surface water–groundwater interactions were identified from the temperature data collected over a 2-km stream reach using a DTS system with 1-m spatial and 5-min temporal resolution. The stream under consideration...... exhibits three distinct thermal regimes within a 2 km reach length due to two major interactions. An energy balance model is used to simulate the instream temperature and to quantify the effect of these interactions on the stream temperature. This research demonstrates the effect of reach level small scale...

  14. Combined electrical resistivity tomography and magnetic resonance sounding investigation of the surface-water/groundwater interaction in the Urema Graben, Mozambique

    Chirindja, F. J.; Dahlin, T.; Perttu, N.; Steinbruch, F.; Owen, R.


    This study focusses on the hydrogeology of Urema Graben, especially possible interactions between surface water and groundwater around Lake Urema, in Gorongosa National Park (GNP). Lake Urema is the only permanent water source for wildlife inside GNP, and there are concerns that it will disappear due to interferences in surface-water/groundwater interactions as a result of changes in the hydraulic environment. As the lake is the only permanent water source, this would be a disaster for the ecosystem of the park. The sub-surface geology in Urema Graben was investigated by 20 km of electrical resistivity tomography (ERT) and three magnetic resonance sounding (MRS) surveys. The average depth penetration was 60 and 100 m, respectively. The location of the ERT lines was decided based on general rift morphology and therefore orientated perpendicular to Urema Graben, from the transitional areas of the margins of the Barue platform in the west to the Cheringoma plateau escarpments in the east. ERT and MRS both indicate a second aquifer, where Urema Lake is a window of the first upper semi-confined aquifer, while the lower aquifer is confined by a clay layer 30-40 m thick. The location and depth of this aquifer suggest that it is probably linked to the Pungwe River which could be a main source of recharge during the dry season. If a dam or any other infra-structure is constructed in Pungwe River upstream of GNP, the groundwater level will decrease which could lead to drying out of Urema Lake.

  15. The influence of surface water - groundwater interactions on the shallow groundwater in agricultural areas near Fu River, China

    Brauns, Bentje; Løgstrup Bjerg, Poul; Jakobsen, Rasmus; Song, Xianfang


    The Northern China Plain (NPC) is known as a very productive area in China for the production of maize and winter wheat, which is grown by local farmers rotationally without lag phases throughout the year. The needed application of fertilizers and pesticides can hereby have strong impacts on the quality shallow groundwaters. Because 70-80% percent of the annual rainfall in the NCP is limited to the summer months, irrigation in the spring season is a necessity. As high quality groundwater resources from deeper aquifers are a valuable and rare asset in Northern China, it should preferentially be used as drinking water, and farmers therefore often shift to flood irrigation with surface water from streams. It is due to this reason, that large agricultural areas are located very close alongside these waterways; often without buffer zones. Fu River is one of the major feeding streams for the Baiyangdian Lake region in the north of Hebei Province. It springs in the west of the lake area and - after passing the populated city of Baoding (with a population of about 600 000 in the metropolitan area) - continues on its course through agricultural area before it feeds into the lake system. Industrial and domestic wastewater as well as surface runoff from urban and agricultural areas substantiates for a significant amount of the river's recharge and often causes poor water quality. As the water from the river may infiltrate into the shallow groundwater, this could cause further deterioration of the groundwater quality, additionally to the effects of the agricultural activities. However, fluctuations may be high because of the strong seasonal differences in precipitation and depending on the connectivity and dynamics of the system . In order to assess the water quality situation and the potential link between surface water and shallow groundwater in the region, a small-scale investigation site was set up on a typical wheat-maize field that reaches almost up to the river bank in

  16. Capturing medium scale heterogeneity in surface water-groundwater interactions: challenges and advantages of high resolution temperature data

    Shanafield, M.; Cook, P. G.; McCallum, J.; Noorduijn, S.


    Although heat is now a commonly-used tracer for quantifying the movement of water between streams and streambed sediments, the measurements are commonly collected as vertical profiles. This results in point measurements that are often difficult to scale up. However, for understanding contaminant transport, nutrient cycling, and ecosystem use, it is important to capture streambed dynamics at a larger scale. In this study, over 1000 meters of fiber optic cable was installed at three depths in five parallel, longitudinal transects within the shallow subsurface of a large, intermittent channel in southeastern Australia. A fiber optic distributed temperature system was then used to collected time variable temperature measurements at each meter along the cable, giving high spatial resolution within the 20 meter by 20 meter by 0.5 meter deep study plot. At this resolution, the raw temperature data itself was useful for examining preferential flow pathways beneath the subsurface. While some areas responded to daily fluctuations in water temperature from the surface, other areas retained the initial temperature, allowing the observation of regions of increased and decreased flux, respectively. Complementing the temperature data, Guelph permeameter measurements for a range of depths at the study site also revealed a highly heterogeneous subsurface, with measured field saturation hydraulic conductivity values ranging from less than 0.006 to 3.1 meters per day. Given a limited amount of head information to parameterize the boundary conditions, the objective was to see how well the patterns observed in the raw data could be quantified using numerical models. Using inverse methods, we therefore used the temperature data to parameterize both one-dimensional and a three-dimensional heat and temperature transport models to quantify differences in flux rates within the study plot. Comparison of the advantages and limitations of these models provides insight into the challenges of

  17. Evaluating the impact of irrigation on surface water - groundwater interaction and stream temperature in an agricultural watershed.

    Essaid, Hedeff I; Caldwell, Rodney R


    Changes in groundwater discharge to streams caused by irrigation practices can influence stream temperature. Observations along two currently flood-irrigated reaches in the 640-square-kilometer upper Smith River watershed, an important agricultural and recreational fishing area in west-central Montana, showed a downstream temperature decrease resulting from groundwater discharge to the stream. A watershed-scale coupled surface water and groundwater flow model was used to examine changes in streamflow, groundwater discharge to the stream and stream temperature resulting from irrigation practices. The upper Smith River watershed was used to develop the model framework including watershed climate, topography, hydrography, vegetation, soil properties and current irrigation practices. Model results were used to compare watershed streamflow, groundwater recharge, and groundwater discharge to the stream for three scenarios: natural, pre-irrigation conditions (PreIrr); current irrigation practices involving mainly stream diversion for flood and sprinkler irrigation (IrrCurrent); and a hypothetical scenario with only groundwater supplying sprinkler irrigation (IrrGW). Irrigation increased groundwater recharge relative to natural PreIrr conditions because not all applied water was removed by crop evapotranspiration. Groundwater storage and groundwater discharge to the stream increased relative to natural PreIrr conditions when the source of irrigation water was mainly stream diversion as in the IrrCurrent scenario. The hypothetical IrrGW scenario, in which groundwater withdrawals were the sole source of irrigation water, resulted in widespread lowering of the water table and associated decreases in groundwater storage and groundwater discharge to the stream. A mixing analysis using model predicted groundwater discharge along the reaches suggests that stream diversion and flood irrigation, represented in the IrrCurrent scenario, has led to cooling of stream temperatures

  18. Eco-hydrological process simulations within an integrated surface water-groundwater model

    Butts, Michael; Loinaz, Maria Christina; Bauer-Gottwein, Peter


    . In the second, we examine ecological impacts related to the flows and temperatures in the Silver Creek ecosystem that are important for the fish habitat. The Silver Creek ecosystem is controlled by large-scale interactions of surface water and groundwater systems in the Lower Wood River Valley, USA......Integrated water resources management requires tools that can quantify changes in groundwater, surface water, water quality and ecosystem health, as a result of changes in catchment management. To address these requirements we have developed an integrated eco-hydrological modelling framework...... water and ground water are important for the ecosystem. In the first, simulations are performed to understand the importance of surface water-groundwater interactions for a restored riparian wetland on the Odense River in Denmark as part of a larger investigation of water quality and nitrate retention...

  19. The impact of surface water - groundwater interactions on nitrate cycling assessed by means of hydrogeologic and isotopic techniques in the Alento river basin (Italy)

    Stellato, Luisa; Di Rienzo, Brunella; Di Fusco, Egidio; Rubino, Mauro; Marzaioli, Fabio; Terrasi, Filippo; D'Onofrio, Antonio; De Vita, Pantaleone; Allocca, Vincenzo; Salluzzo, Antonio; Rimauro, Juri; Romano, Nunzio; Celico, Fulvio


    Currently a major concern of water resources managers is to understand the fate and dynamics of nutrients in riverine ecosystems because of their potential impacts on both river quality and human health (e.g., European Council Directive 91/676/EEC). Nutrients are released within a catchment (or river basin) mainly by agricultural practices and urban/industrial activities, in addition to natural sources such as soils and organic matter. They are discharged into surface water bodies by means of nutrient-rich groundwater inflows and/or overland flow pathways, which can be important controls on hot moment/hot spot type biogeochemical behaviors. Groundwater has been recognized to have a major role in controlling stream ecosystem health since it influences stream ecology when surface and subsurface water are hydraulically connected. In particular, processes occurring at the reach or sub-reach scale more directly influence nutrient transport to rivers than larger scale processes. In this general context, the main scope of this study, within the framework of the IAEA Coordinated Research Project (CRP) "Environmental Isotopes and Age Dating Methods to Assess Nitrogen Pollution and Other Quality Issues in Rivers", was to spatially and temporally quantify groundwater inflows to the Alento river (Southern Italy) to characterize sw-gw interactions in the catchment in order to finally assess nitrates contamination of a groundwater dependent river ecosystem. Four sampling campaigns have been carried out in July and October 2014, in April 2015 and in June 2016 during which 1 spring, rain water, 17 surface water and 27 groundwater points were sampled all over the plain. The piezometric reconstruction has been realized by means of the monitoring of groundwater levels in 43 domestic and agricultural wells (10-15 m deep). The preliminary hydrogeological (water table morphology and stream discharge measurements), physico-chemical (T and EC), hydrochemical and isotopic (222Rn, δD and

  20. Natural uranium and strontium isotope tracers of water sources and surface water-groundwater interactions in arid wetlands: Pahranagat Valley, Nevada, USA

    Paces, James B.; Wurster, Frederic C.


    Near-surface physical and chemical process can strongly affect dissolved-ion concentrations and stable isotope compositions of water in wetland settings, especially under arid climate conditions. In contrast, heavy radiogenic isotopes of strontium (87Sr/86Sr) and uranium (234U/238U) remain largely unaffected and can be used to help identify unique signatures from different sources and quantify end-member mixing that would otherwise be difficult to determine. The utility of combined Sr and U isotopes are demonstrated in this study of wetland habitats on the Pahranagat National Wildlife Refuge, which depend on supply from large-volume springs north of the Refuge, and from small-volume springs and seeps within the Refuge. Water budgets from these sources have not been quantified previously. Evaporation, transpiration, seasonally variable surface flow, and water management practices complicate the use of conventional methods for determining source contributions and mixing relations. In contrast, 87Sr/86Sr and 234U/238U remain unfractionated under these conditions, and compositions at a given site remain constant. Differences in Sr- and U-isotopic signatures between individual sites can be related by simple two- or three-component mixing models. Results indicate that surface flow constituting the Refuge’s irrigation source consists of a 65:25:10 mixture of water from two distinct regionally sourced carbonate aquifer springs, and groundwater from locally sourced volcanic aquifers. Within the Refuge, contributions from the irrigation source and local groundwater are readily determined and depend on proximity to those sources as well as water management practices.

  1. Identification of surface water-groundwater interaction by hydrogeochemical indicators and assessing its suitability for drinking and irrigational purposes in Chennai, Southern India

    Brindha, K.; Neena Vaman, K. V.; Srinivasan, K.; Sathis Babu, M.; Elango, L.


    Large cities face water quality and quantity problems due to increasing population and improper disposal of solid and liquid wastes. It is essential to monitor the water quality to take corrective measures. This study was carried out in one of the densely populated metropolitan cities in India to ascertain the suitability of groundwater for drinking and irrigation activity, identify the processes controlling the geochemistry of groundwater and the impact of Adyar River on the groundwater quality. Magnesium and pH concentration in groundwater of this area were within the maximum permissible limits of WHO standards. Sodium and potassium concentration of groundwater were greater than the permissible limit in 30.8 % and in 50 % of the samples, respectively. About 35 % of the groundwater samples were not permissible for drinking based on the electrical conductivity (EC). The EC of groundwater was increasing towards the coast. In general, the quality of groundwater for irrigation purpose vary from moderate to good based on Na%, magnesium hazard, residual sodium carbonate, sodium absorption ratio, permeability index, and USDA classification. Na-Cl and Ca-Mg-Cl were the dominant groundwater and surface water type. Increased ionic concentration of groundwater towards the eastern part of the study area is due to the discharge of industrial effluents and domestic sewage into the Adyar River. Seawater intrusion is also one of the reasons for Na-Cl dominant groundwater near the coast. Evaporation and ion exchange were the major processes controlling groundwater chemistry in this area. The groundwater quality of this region is affected by the contaminated surface water.

  2. Variation in surface water-groundwater exchange with land use in an urban stream

    Ryan, Robert J.; Welty, Claire; Larson, Philip C.


    SummaryA suite of methods is being utilized in the Baltimore metropolitan area to develop an understanding of the interaction between groundwater and surface water at multiple space and time scales. As part of this effort, bromide tracer experiments were conducted over two 10-day periods in August 2007 and May 2008 along two sections (each approximately 900 m long) of Dead Run, a small urban stream located in Baltimore County, Maryland, to investigate the influence of distinct zones of riparian land cover on surface-subsurface exchange and transient storage under low and high baseflow conditions. Riparian land cover varied by reach along a gradient of land use spanning parkland, suburban/residential, commercial, institutional, and transportation, and included wooded, meadow, turf grass, and impervious cover. Under summer low baseflow conditions, surface water-groundwater exchange, defined by gross inflow and gross outflow, was larger and net inflow (gross inflow minus gross outflow) had greater spatial variability, than was observed under spring high baseflow conditions. In addition, the fraction of nominal travel time attributable to transient storage ( Fmed) was lower and was more spatially variable under high baseflow conditions than under low baseflow conditions. The influence of baseflow condition on surface water-ground water exchange and transient storage was most evident in the subreaches with the least riparian forest cover and these effects are attributed to a lack of shading in reaches with little riparian forest cover. We suggest that under summer low baseflow conditions, the lack of shading allowed excess in-channel vegetation growth which acted as a transient storage zone and a conduit for outflow (i.e. uptake and evapotranspiration). Under spring high baseflow conditions the transient storage capacity of the channel was reduced because there was little in-channel vegetation.

  3. Optimizing water resources management in large river basins with integrated surface water-groundwater modeling: A surrogate-based approach

    Wu, Bin; Zheng, Yi; Wu, Xin; Tian, Yong; Han, Feng; Liu, Jie; Zheng, Chunmiao


    Integrated surface water-groundwater modeling can provide a comprehensive and coherent understanding on basin-scale water cycle, but its high computational cost has impeded its application in real-world management. This study developed a new surrogate-based approach, SOIM (Surrogate-based Optimization for Integrated surface water-groundwater Modeling), to incorporate the integrated modeling into water management optimization. Its applicability and advantages were evaluated and validated through an optimization research on the conjunctive use of surface water (SW) and groundwater (GW) for irrigation in a semiarid region in northwest China. GSFLOW, an integrated SW-GW model developed by USGS, was employed. The study results show that, due to the strong and complicated SW-GW interactions, basin-scale water saving could be achieved by spatially optimizing the ratios of groundwater use in different irrigation districts. The water-saving potential essentially stems from the reduction of nonbeneficial evapotranspiration from the aqueduct system and shallow groundwater, and its magnitude largely depends on both water management schemes and hydrological conditions. Important implications for water resources management in general include: first, environmental flow regulation needs to take into account interannual variation of hydrological conditions, as well as spatial complexity of SW-GW interactions; and second, to resolve water use conflicts between upper stream and lower stream, a system approach is highly desired to reflect ecological, economic, and social concerns in water management decisions. Overall, this study highlights that surrogate-based approaches like SOIM represent a promising solution to filling the gap between complex environmental modeling and real-world management decision-making.

  4. Sea-water/groundwater interactions along a small catchment of the European Atlantic coast

    Einsiedl, Florian


    The geochemistry and isotopic composition of a karstic coastal aquifer in western Ireland has shed light on the effect of sea-water/groundwater interactions on the water quality of Ireland’s Atlantic coastal zone. The use of stable isotope data from the IAEA precipitation station in Valentia......, located in SW Ireland has facilitated the characterization of groundwater recharge conditions in the western part of Ireland and suggests that groundwater is mostly replenished by the isotopically light winter precipitation. The dissolved SO42- in the karstic groundwater that was collected during baseflow...... conditions with δ34S values between 4.6‰ and 18‰ may be composed of S stemming from three principal sources: SO42- derived from precipitation which is composed of both sea-spray S (δ34S: 20‰) and an isotopically light anthropogenic source (δ34S: 1–5‰), SO42-stemming from animal slurries (δ34S: ∼5...

  5. A regional coupled surface water/groundwater model of the Okavango Delta, Botswana

    Bauer, Peter; Gumbricht, Thomas; Kinzelbach, Wolfgang


    In the endorheic Okavango River system in southern Africa a balance between human and environmental water demands has to be achieved. The runoff generated in the humid tropical highlands of Angola flows through arid Namibia and Botswana before forming a large inland delta and eventually being consumed by evapotranspiration. With an approximate size of about 30,000 km2, the Okavango Delta is the world's largest site protected under the convention on wetlands of international importance, signed in 1971 in Ramsar, Iran. The extended wetlands of the Okavango Delta, which sustain a rich ecology, spectacular wildlife, and a first-class tourism infrastructure, depend on the combined effect of the highly seasonal runoff in the Okavango River and variable local climate. The annual fluctuations in the inflow are transformed into vast areas of seasonally inundated floodplains. Water abstraction and reservoir building in the upstream countries are expected to reduce and/or redistribute the available flows for the Okavango Delta ecosystem. To study the impacts of upstream and local interventions, a large-scale (1 km2 grid), coupled surface water/groundwater model has been developed. It is composed of a surface water flow component based on the diffusive wave approximation of the Saint-Venant equations, a groundwater component, and a relatively simple vadose zone component for calculating the net water exchange between land and atmosphere. The numerical scheme is based on the groundwater simulation software MODFLOW-96. Since the primary model output is the spatiotemporal distribution of flooded areas and since hydrologic data on the large and inaccessible floodplains and tributaries are sparse and unreliable, the model was not calibrated with point hydrographs but with a time series of flooding patterns derived from satellite imagery (NOAA advanced very high resolution radiometer). Scenarios were designed to study major upstream and local interventions and their expected impacts

  6. Uncertainty quantification of surface-water/groundwater exchange estimates in large wetland systems using Python

    Hughes, J. D.; Metz, P. A.


    Most watershed studies include observation-based water budget analyses to develop first-order estimates of significant flow terms. Surface-water/groundwater (SWGW) exchange is typically assumed to be equal to the residual of the sum of inflows and outflows in a watershed. These estimates of SWGW exchange, however, are highly uncertain as a result of the propagation of uncertainty inherent in the calculation or processing of the other terms of the water budget, such as stage-area-volume relations, and uncertainties associated with land-cover based evapotranspiration (ET) rate estimates. Furthermore, the uncertainty of estimated SWGW exchanges can be magnified in large wetland systems that transition from dry to wet during wet periods. Although it is well understood that observation-based estimates of SWGW exchange are uncertain it is uncommon for the uncertainty of these estimates to be directly quantified. High-level programming languages like Python can greatly reduce the effort required to (1) quantify the uncertainty of estimated SWGW exchange in large wetland systems and (2) evaluate how different approaches for partitioning land-cover data in a watershed may affect the water-budget uncertainty. We have used Python with the Numpy, Scipy.stats, and pyDOE packages to implement an unconstrained Monte Carlo approach with Latin Hypercube sampling to quantify the uncertainty of monthly estimates of SWGW exchange in the Floral City watershed of the Tsala Apopka wetland system in west-central Florida, USA. Possible sources of uncertainty in the water budget analysis include rainfall, ET, canal discharge, and land/bathymetric surface elevations. Each of these input variables was assigned a probability distribution based on observation error or spanning the range of probable values. The Monte Carlo integration process exposes the uncertainties in land-cover based ET rate estimates as the dominant contributor to the uncertainty in SWGW exchange estimates. We will discuss

  7. Modelling spatial and temporal variability of surface water-groundwater fluxes and heat exchange along a lowland river reach

    Munz, Matthias; Schmidt, Christian; Fleckenstein, Jan; Oswald, Sascha


    In this study we used the deterministic, fully-integrated surface-subsurface flow and heat transport model (HydroGeoSphere) to investigate the spatial and temporal variability of surface water-groundwater (SFW-GW) interaction along a lowland river reach. The model incorporates the hydrological as well as the heat transport processes including (1) radiative fluxes warming and cooling the surface water; (2) seasonal groundwater temperature changes; (3) occasionally occurring heat inputs due to precipitation and (4) highly variable SFW-GW water advective heat exchange driven by the general relation between SFW and GW hydraulic heads and geomorphological structure of the riverbed. The study area is a 100 m long lowland river reach of the Selke river, at the boundary of the Harz mountains characterized by distinctive gravel bars. Continuous time series of hydraulic heads and temperatures at different depth in the river bank, the hyporheic zone and within the river are used to define the boundary conditions, to calibrate and to validate the numerical model. The 3D modelling results show that the water and heat exchange at the SFW-GW interface is highly variable in space with zones of daily temperature oscillations penetrating deep into the sediment and spots of daily constant temperature following the average GW temperature. To increase the understanding of evolving pattern, the observed temperature variations in space and time will be linked to dominant stream flow conditions, streambed morphology, advective and conductive heat exchange between SFW and GW and subsurface solute residence times. This study allows to analyse and quantify water and heat fluxes at the SFW-GW interface, to trace subsurface flow paths within the streambed sediments and thus improves the understanding of hyporheic zone exchange mechanisms. It is a sound basis for investigating quantitatively variations of sediment properties, boundary conditions and streambed morphology and also for subsequent

  8. The advantages, and challenges, in using multiple techniques in the estimation of surface water-groundwater fluxes.

    Shanafield, M.; Cook, P. G.


    When estimating surface water-groundwater fluxes, the use of complimentary techniques helps to fill in uncertainties in any individual method, and to potentially gain a better understanding of spatial and temporal variability in a system. It can also be a way of preventing the loss of data during infrequent and unpredictable flow events. For example, much of arid Australia relies on groundwater, which is recharged by streamflow through ephemeral streams during flood events. Three recent surface water/groundwater investigations from arid Australian systems provide good examples of how using multiple field and analysis techniques can help to more fully characterize surface water-groundwater fluxes, but can also result in conflicting values over varying spatial and temporal scales. In the Pilbara region of Western Australia, combining streambed radon measurements, vertical heat transport modeling, and a tracer test helped constrain very low streambed residence times, which are on the order of minutes. Spatial and temporal variability between the methods yielded hyporheic exchange estimates between 10-4 m2 s-1 and 4.2 x 10-2 m2 s-1. In South Australia, three-dimensional heat transport modeling captured heterogeneity within 20 square meters of streambed, identifying areas of sandy soil (flux rates of up to 3 m d-1) and clay (flux rates too slow to be accurately characterized). Streamflow front modeling showed similar flux rates, but averaged over 100 m long stream segments for a 1.6 km reach. Finally, in central Australia, several methods are used to decipher whether any of the flow down a highly ephemeral river contributes to regional groundwater recharge, showing that evaporation and evapotranspiration likely accounts for all of the infiltration into the perched aquifer. Lessons learned from these examples demonstrate the influences of the spatial and temporal variability between techniques on estimated fluxes.

  9. Estimation of lake water - groundwater interactions in meromictic mining lakes by modelling isotope signatures of lake water.

    Seebach, Anne; Dietz, Severine; Lessmann, Dieter; Knoeller, Kay


    A method is presented to assess lake water-groundwater interactions by modelling isotope signatures of lake water using meteorological parameters and field data. The modelling of delta(18)O and deltaD variations offers information about the groundwater influx into a meromictic Lusatian mining lake. Therefore, a water balance model is combined with an isotope water balance model to estimate analogies between simulated and measured isotope signatures within the lake water body. The model is operated with different evaporation rates to predict delta(18)O and deltaD values in a lake that is only controlled by weather conditions with neither groundwater inflow nor outflow. Comparisons between modelled and measured isotope values show whether the lake is fed by the groundwater or not. Furthermore, our investigations show that an adaptation of the Craig and Gordon model [H. Craig, L.I. Gordon. Deuterium and oxygen-18 variations in the ocean and the marine atmosphere. In Stable Isotopes in Oceanographic Studies and Paleotemperature, Spoleto, E. Tongiorgi (Ed.), pp. 9-130, Consiglio Nazionale delle Ricerche, Laboratorio di Geologia Nucleare, Pisa (1965).] to specific conditions in temperate regions seems necessary.

  10. Impacts of model initialization on an integrated surface water - groundwater model

    Ajami, Hoori


    Integrated hydrologic models characterize catchment responses by coupling the subsurface flow with land surface processes. One of the major areas of uncertainty in such models is the specification of the initial condition and its influence on subsequent simulations. A key challenge in model initialization is that it requires spatially distributed information on model states, groundwater levels and soil moisture, even when such data are not routinely available. Here, the impact of uncertainty in initial condition was explored across a 208 km2 catchment in Denmark using the ParFlow.CLM model. The initialization impact was assessed under two meteorological conditions (wet vs dry) using five depth to water table and soil moisture distributions obtained from various equilibrium states (thermal, root zone, discharge, saturated and unsaturated zone equilibrium) during the model spin-up. Each of these equilibrium states correspond to varying computation times to achieve stability in a particular aspect of the system state. Results identified particular sensitivity in modelled recharge and stream flow to the different initializations, but reduced sensitivity in modelled energy fluxes. Analysis also suggests that to simulate a year that is wetter than the spin-up period, an initialization based on discharge equilibrium is adequate to capture the direction and magnitude of surface water–groundwater exchanges. For a drier or hydrologically similar year to the spin-up period, an initialization based on groundwater equilibrium is required. Variability of monthly subsurface storage changes and discharge bias at the scale of a hydrological event show that the initialization impacts do not diminish as the simulations progress, highlighting the importance of robust and accurate initialization in capturing surface water–groundwater dynamics.

  11. Development of a visualization tool for integrated surface water-groundwater modeling

    Tian, Yong; Zheng, Yi; Zheng, Chunmiao


    Physically-based, fully integrated surface water (SW)-groundwater (GW) models have been increasingly used in water resources research and management. The integrated modeling involves a large amount of scientific data. The use of three-dimensional (3D) visualization software to integrate all the scientific data into a comprehensive system can facilitate the interpretation and validation of modeling results. Nevertheless, at present few software tools can efficiently perform data visualization for integrated SW-GW modeling. In this study, a visualization tool named IHM3D was designed and developed specifically for integrated SW-GW modeling. In IHM3D, spatially distributed model inputs/outputs and geo-referenced data sets are visualized in a virtual globe-based 3D environment. End users can conveniently explore and validate modeling results within the 3D environment. A GSLFOW (an integrated SW-GW model developed by USGS) modeling case in the Heihe River Basin (Northwest China) was used to demonstrate the applicability of IHM3D at a large basin scale. The visualization of the modeling results significantly improved the understanding of the complex hydrologic cycle in this water-limited area, and provided insights into the regional water resources management. This study shows that visualization tools like IHM3D can promote data and model sharing in the water resources research community, and make it more practical to perform complex hydrological modeling in real-world water resources management.

  12. Reservoir sediments: a sink or source of chemicals at the surface water-groundwater interface.

    Ammar, Rawaa; Kazpard, Véronique; Wazne, Mahmoud; El Samrani, Antoine G; Amacha, Nabil; Saad, Zeinab; Chou, Lei


    This study delineates the physical, chemical, and biological effects resulting from anthropogenic and endogenic activities in a sensitive dammed reservoir situated in a semi-arid region. The reservoir is characterized by two major flow regimes: a wet fill hydrologic regime and a dry spill one. A seasonal sampling campaign was carried out over a period of 2 years (2011-2013) where water samples were collected across the water column and from piezometers just outside the perimeter of the reservoir. Similarly, sediments were collected from the corresponding areas beneath the water column. The water samples were analyzed for environmental isotopic ratios, elemental composition, and physical, biological and chemical parameters, whereas the sediment and algal samples were subjected to physical, mineralogical, spectroscopic, and microscopic analyses. This investigation indicated that the dam had resulted in the alteration of the biogeochemical cycle of nutrients as well as the degradation of the sediment and water quality. The hydrological and biogeochemical processes were found to induce vertical downward transport of chemicals towards the fine grained calcareous sediments during the fill mode, whereas the sediments acted as a source of a chemical flux upward through the water column and downward towards the groundwater during the spill mode. The geomorphological characteristics of the reservoir enhanced the strong hydrological connectivity between the surface water and the groundwater where the reservoir responded quickly to natural and anthropogenic changes in the upper watershed. The water and sediments in the sensitive spill mode were of poor quality and should receive more attention due to the potential hazard for the associated hydro-project and the sustainability of the agricultural soil in the long term. Thus, a safe water and sediment management plan should be implemented in order to improve the dam functionality and to safeguard the precious water resources.

  13. Surface water - groundwater relationship in the downstream part of the Komadougou Yobe River (Eastern Sahelian Niger)

    Hector, B.; Genthon, P.; Luxereau, A.; Descloîtres, M.; Moumouni Moussa, A.; Abdou, H.


    The Komadougou Yobe (KY) is a temporary river meandering on nearly 100 km along the Niger/Nigeria border in its lower part, before reaching the endoreic Lake Chad. There, seasonal flow from July to January is related to rainfall amount on the upstream Jos Plateau, Nigeria. In the semi-arid downstream area (350 mm annual rainfall in Diffa, Niger) the KY is the main source of recharge for the sandy quaternary aquifer which is used both for irrigation and for drinking water supply. The borders of the KY in Niger are subjected to an agricultural development involving intensive irrigated cropping of sweet pepper mainly produced for sale in Nigeria. Irrigation waters are mainly extracted from the KY, and therefore irrigation must stop when the River runs dry, but irrigation from wells is now developing with an increased risk of soil salinization. The flow rate of the KY has been impacted both by the 80s and 90s droughts, also underwent by the entire Sahel, and by the building up of a series of dams starting from the 70s in Nigeria. Therefore the KY and its relations with the underlying groundwaters should be carefully monitored to provide guidelines for policy makers in charge of the development of this area. However, in this remote area, data are scarce and often discontinuous : there are for example no continuous groundwater level data from before the drought. As part of the Lake Chad French IRD project, series of campaigns involving water level, exploration geophysics, gravity, soil sampling and social studies have been carried out between 2008 and 2011. They allowed to build a numerical model for groundwater-river interactions which in some instances has been compared with previously recorded data. This model is then forced with theoretical climatic senarii based on humid 60s data and data from the drought period. This allows discussing the relationships between the river and groundwaters in a changing climate. Our results militate for the setting up of a limited

  14. Surface water, groundwater and unified 3D-crack network as a triple coupling dynamic system for a river watershed functioning - manifestation in catastrophic floods

    Trifonova, Tatiana; Tulenev, Nikita; Trifonov, Dmitriy; Arakelian, Sergei


    1. Surface water and groundwater interaction model under conditions of huge level of precipitation in catastrophic floods and mudflows for mountain river watershed is introduced. Seismic processes and volcanic activity impact on the formation of disastrous floods due to dramatic change of the pressure field in groundwater horizons, is under discussion for such a triple coupling system, i.e. surface water - groundwater - crack network. Under the conception we analyze recent (2013) catastrophic water events: the catastrophic floods in Western Europe (May-June, 2013), in the Amur river basin, Russia/China (Aug.-Sept, 2013) and in Colorado, USA (Sept. 12-15,2013). In addition, a separate analysis is carried out for debris event in the Krimsk-city, Caucasus (Krasnodar) region, Russia (July 06-07, 2012). 2. There is a group of problems determined by dramatic discrepancies in water mass balance and other vital parameters, on the one hand, by estimation for different types of atmospheric precipitation (both torrential rain and continuous precipitations) and, on the other hand, for observable natural water events (i.e. catastrophic floods and/or mudflows/debris) on concrete territory. Analysis of many facts result in conclusion that we have the hard comparable/coincidence parameters under traditional conception for discussed events as an isolated/closed (river + rain) runoff-system. In contrast, the reasonable point of view does exist if we take into account the contribution of extra water source, which should be localized in river channel, i.e. functioning of open [(river + rain) + groundwater] flow-system has a principal meaning to understand the events occurrence. 3. The analysis and modeling for the events are carried out by us taking into account the following databases: (i) groundwater map dislocation, it resources and flow balance in studied areas, especially near the land surface being unstable in hydrological sense by many reasons, as well due to heavy rain

  15. Impacts of Near-term Climate Change on Surface Water - Groundwater Availability in the Nueces River basin, TX

    Sinha, T.; Kumar, M.


    In arid and semi-arid regions, sustainability of surface water and groundwater resources is highly uncertain in the face of climate change as well as under competing demands due to urbanization, population growth and water needs to support ecosystem services. Most studies on climate change impact assessment focus on either surface water or groundwater resources alone. In this study, we utilize a fully coupled surface water and groundwater model, Penn-State Integrated Hydrologic Model (PIHM), and recent climate change projections from Climate Models Inter-comparison Project-5 (CMIP5) to evaluate impacts of near-term climate change on water availability in the Nueces River basin, TX. After performing calibration and validation of PIHM over multiple sites, hindcast simulations will be performed over the 1981-2010 period using data from multiple General Circulation Models (GCMs) obtained from the CMIP5 Project. The results will be compared to the observed data to understand added utility of hindcasts in improving the estimation of surface water and groundwater resources. Finally, we will assess the impacts of climate change on both surface water and groundwater resources over the next 20-30 years, which is a relevant time period for water management decisions.

  16. Spatially distributed modelling of surface water-groundwater exchanges during overbank flood events - a case study at the Garonne River

    Bernard-Jannin, Léonard; Brito, David; Sun, Xiaoling; Jauch, Eduardo; Neves, Ramiro; Sauvage, Sabine; Sánchez-Pérez, José-Miguel


    Exchanges between surface water (SW) and groundwater (GW) are of considerable importance to floodplain ecosystems and biogeochemical cycles. Flood events in particular are important for riparian water budget and element exchanges and processing. However SW-GW exchanges present complex spatial and temporal patterns and modelling can provide useful knowledge about the processes involved at the scale of the reach and its adjacent floodplain. This study used a physically-based, spatially-distributed modelling approach for studying SW-GW exchanges. The modelling in this study is based on the MOHID Land model, combining the modelling of surface water flow in 2D with the Saint-Venant equation and the modelling of unsaturated groundwater flow in 3D with the Richards' equation. Overbank flow during floods was also integrated, as well as water exchanges between the two domains across the entire floodplain. Conservative transport simulations were also performed to study and validate the simulation of the mixing between surface water and groundwater. The model was applied to the well-monitored study site of Monbéqui (6.6 km²) in the Garonne floodplain (south-west France) for a five-month period and was able to represent the hydrology of the study area. Infiltration (SW to GW) and exfiltration (SW to GW) were characterised over the five-month period. Results showed that infiltration and exfiltration exhibited strong spatiotemporal variations, and infiltration from overbank flow accounted for 88% of the total simulated infiltration, corresponding to large flood periods. The results confirmed that overbank flood events played a determinant role in floodplain water budget and SW-GW exchanges compared to smaller (below bankfull) flood events. The impact of floods on water budget appeared to be similar for flood events exceeding a threshold corresponding to the five-year return period event due to the study area's topography. Simulation of overbank flow during flood events was an

  17. Evaluation of effects of changes in canal management and precipitation patterns on salinity in Biscayne Bay, Florida, using an integrated surface-water/groundwater model

    Lohmann, Melinda A.; Swain, Eric D.; Wang, John D.; Dixon, Joann


    Biscayne National Park, located in Biscayne Bay in southeast Florida, is one of the largest marine parks in the country and sustains a large natural marine fishery where numerous threatened and endangered species reproduce. In recent years, the bay has experienced hypersaline conditions (salinity greater than 35 practical salinity units) of increasing magnitude and duration. Hypersalinity events were particularly pronounced during April to August 2004 in nearshore areas along the southern and middle parts of the bay. Prolonged hypersaline conditions can cause degradation of water quality and permanent damage to, or loss of, brackish nursery habitats for multiple species of fish and crustaceans as well as damage to certain types of seagrasses that are not tolerant of extreme changes in salinity. To evaluate the factors that contribute to hypersalinity events and to test the effects of possible changes in precipitation patterns and canal flows into Biscayne Bay on salinity in the bay, the U.S. Geological Survey constructed a coupled surface-water/groundwater numerical flow model. The model is designed to account for freshwater flows into Biscayne Bay through the canal system, leakage of salty bay water into the underlying Biscayne aquifer, discharge of fresh and salty groundwater from the Biscayne aquifer into the bay, direct effects of precipitation on bay salinity, indirect effects of precipitation on recharge to the Biscayne aquifer, direct effects of evapotranspiration (ET) on bay salinity, indirect effects of ET on recharge to the Biscayne aquifer, and maintenance of mass balance of both water and solute. The model was constructed using the Flow and Transport in a Linked Overland/Aquifer Density Dependent System (FTLOADDS) simulator, version 3.3, which couples the two-dimensional, surface-water flow and solute-transport simulator SWIFT2D with the density-dependent, groundwater flow an solute-transport simulator SEAWAT. The model was calibrated by a trial

  18. The application of a dynamic OpenMI coupling between a regional climate model and a distributed surface water-groundwater model

    Butts, Michael; Drews, Martin; Larsen, Morten Andreas Dahl


    To support climate adaptation measures for water resources, we have developed and evaluated a dynamic coupling between a comprehensive distributed hydrological modelling system, MIKE SHE, and a regional climate modelling system, HIRHAM. The coupled model enables two-way interaction between......-dominated catchment, the Skjern River, Denmark. The 2500 km2 catchment model is embedded in a meso-scale (4000 km x 2800 km) climate modelling domain. By using the ERA Interim reanalysis as boundary conditions the coupling performance is evaluated against measurements of both climatic and hydrological variables...... the atmosphere and the groundwater via the soil and land surface and can represent the lateral movement of water in both the surface and subsurface and their interactions as well as human interventions. The coupled model is applied to one-way and two-way coupled simulations for a managed groundwater...

  19. Quantification of long-term wastewater fluxes at the surface water/groundwater-interface: An integrative model perspective using stable isotopes and acesulfame

    Engelhardt, I., E-mail: [Forschungszentrum Jülich, Institute of Bio- and Geosciences, Agrosphere — IBG-3 (Germany); Technical University of Darmstadt, Institute of Applied Geosciences (Germany); Barth, J.A.C. [GeoZentrum Nordbayern, University of Erlangen-Nuremberg (Germany); Bol, R. [Forschungszentrum Jülich, Institute of Bio- and Geosciences, Agrosphere — IBG-3 (Germany); Schulz, M.; Ternes, T.A. [Federal Institute of Hydrology (BfG) (Germany); Schüth, C. [Technical University of Darmstadt, Institute of Applied Geosciences (Germany); van Geldern, R. [GeoZentrum Nordbayern, University of Erlangen-Nuremberg (Germany)


    The suitability of acesulfame to trace wastewater-related surface water fluxes from streams into the hyporheic and riparian zones over long-term periods was investigated. The transport behavior of acesulfame was compared with the transport of water stable isotopes (δ{sup 18}O or δ{sup 2}H). A calibrated model based on a joint inversion of temperature, acesulfame, and piezometric pressure heads was employed in a model validation using data sets of acesulfame and water stable isotopes collected over 5 months in a stream and groundwater. The spatial distribution of fresh water within the groundwater resulting from surface water infiltration was estimated by computing groundwater ages and compared with the predicted acesulfame plume obtained after 153 day simulation time. Both, surface water ratios calculated with a mixing equation from water stable isotopes and simulated acesulfame mass fluxes, were investigated for their ability to estimate the contribution of wastewater-related surface water inflow within groundwater. The results of this study point to limitations for the application of acesulfame to trace surface water–groundwater interactions properly. Acesulfame completely missed the wastewater-related surface water volumes that still remained in the hyporheic zone under stream-gaining conditions. In contrast, under stream-losing conditions, which developed after periods of stagnating hydraulic exchange, acesulfame based predictions lead to an overestimation of the surface water volume of up to 25% in the riparian zone. If slow seepage velocities prevail a proportion of acesulfame might be stored in smaller pores, while when released under fast flowing water conditions it will travel further downstream with the groundwater flow direction. Therefore, under such conditions acesulfame can be a less-ideal tracer in the hyporheic and riparian zones and additional monitoring with other environmental tracers such as water stable isotopes is highly recommended

  20. Interaction of surface water and groundwater in the Nile River basin: isotopic and piezometric evidence

    Kebede, Seifu; Abdalla, Osman; Sefelnasr, Ahmed; Tindimugaya, Callist; Mustafa, Osman


    Past discussions around water-resources management and development in the River Nile basin disregard groundwater resources from the equation. There is an increasing interest around factoring the groundwater resources as an integral part of the Nile Basin water resources. This is hampered by knowledge gap regarding the groundwater resources dynamics (recharge, storage, flow, quality, surface-water/groundwater interaction) at basin scale. This report provides a comprehensive analysis of the state of surface-water/groundwater interaction from the headwater to the Nile Delta region. Piezometric and isotopic (δ18O, δ2H) evidence reveal that the Nile changes from a gaining stream in the headwater regions to mostly a loosing stream in the arid lowlands of Sudan and Egypt. Specific zones of Nile water leakage to the adjacent aquifers is mapped using the two sources of evidence. Up to 50% of the surface-water flow in the equatorial region of the Nile comes from groundwater as base flow. The evidence also shows that the natural direction and rate of surface-water/groundwater interaction is largely perturbed by human activities (diversion, dam construction) particularly downstream of the Aswan High Dam in Egypt. The decrease in discharge of the Nile River along its course is attributed to leakage to the aquifers as well as to evaporative water loss from the river channel. The surface-water/groundwater interaction occurring along the Nile River and its sensitivity to infrastructure development calls for management strategies that account groundwater as an integral part of the Nile Basin resources.

  1. Interaction of surface water and groundwater in the Nile River basin: isotopic and piezometric evidence

    Kebede, Seifu; Abdalla, Osman; Sefelnasr, Ahmed; Tindimugaya, Callist; Mustafa, Osman


    Past discussions around water-resources management and development in the River Nile basin disregard groundwater resources from the equation. There is an increasing interest around factoring the groundwater resources as an integral part of the Nile Basin water resources. This is hampered by knowledge gap regarding the groundwater resources dynamics (recharge, storage, flow, quality, surface-water/groundwater interaction) at basin scale. This report provides a comprehensive analysis of the state of surface-water/groundwater interaction from the headwater to the Nile Delta region. Piezometric and isotopic (δ18O, δ2H) evidence reveal that the Nile changes from a gaining stream in the headwater regions to mostly a loosing stream in the arid lowlands of Sudan and Egypt. Specific zones of Nile water leakage to the adjacent aquifers is mapped using the two sources of evidence. Up to 50% of the surface-water flow in the equatorial region of the Nile comes from groundwater as base flow. The evidence also shows that the natural direction and rate of surface-water/groundwater interaction is largely perturbed by human activities (diversion, dam construction) particularly downstream of the Aswan High Dam in Egypt. The decrease in discharge of the Nile River along its course is attributed to leakage to the aquifers as well as to evaporative water loss from the river channel. The surface-water/groundwater interaction occurring along the Nile River and its sensitivity to infrastructure development calls for management strategies that account groundwater as an integral part of the Nile Basin resources.

  2. Density-dependent surface water-groundwater interaction and nutrient discharge in the Swan-Canning Estuary

    Smith, Anthony J.; Turner, Jeffrey V.


    Salinity in the Swan-Canning Estuary, Western Australia, varies seasonally from freshwater conditions in winter up to the salinity of seawater in summer. Field observations show that the resulting seasonal density contrasts between the estuary and the adjacent fresh groundwater system are sufficient to drive mixed-convection cells that give rise to circulation of river water in the aquifer. In this study, we examine the role of steady density-driven convection as a mechanism that contributes to the exchange of dissolved nutrients, particularly ammonium, between the Swan-Canning Estuary and the local groundwater system. We present results from two-dimensional (section) and three-dimensional density-coupled flow and mass transport modelling, in comparison with Glover's abrupt-interface solution for saltwater intrusion. The modelling is focused on developing an understanding of the physical processes that influence the long-term or mean convective behaviour of groundwater beneath the estuary. It is shown that the convective stability depends fundamentally on the interplay between two factors: (1) the downward destabilizing buoyancy effect of density contrasts between the estuary and aquifer; and (2) the upward stabilizing influence of regional groundwater discharge. The structure of convection cells beneath the estuary and recirculation rates of estuary water within the groundwater system are shown to be related to a flow-modified Rayleigh number that depends critically on the aquifer anisotropy and estuary meander pattern. The recirculation of estuary water by these mechanisms is responsible for transport of high concentrations of ammonium, observed in pore fluids in the estuary bed sediments, into groundwater and its eventual return to the estuary.

  3. A Coupled Surface-water/Groundwater Model for Haihe River Basin%海河流域地表水与地下水耦合模拟

    王中根; 朱新军; 李尉; 罗炳辅; 张明华


    近10年来海河流域地下水超采严重,急需加强流域地表水与地下水统一管理。地表水与地下水的耦合模拟研究是实现流域地表与地下水资源综合管理的重要支撑。本文探讨了当前3种不同的地表水与地下水耦合方式,基于现有数据条件和应用管理的需求,提出了将成熟的流域地表水SWAT与地下水MODFLOW模型进行松散耦合的技术框架,并构建了海河流域地表水与地下水耦合模型。在流域地表空间上,根据流域特性和管理需求,划分了283个子流域和2100个水文响应单元(HRU);在平原区地下空间上,基于15个大的岩性分区剖分出若干个4km×4km网格。通过GIS平台,建立流域地表水与地下水计算单元的转换关系。并利用1995.2004年水文气象数据进行验证分析,取得较好模拟精度。该耦合模型不仅能够支撑流域现状管理,而且可用于气候变化与南水北调工程对流域水资源影响评估分析。%The Haihe River Basin covers 318 200 km2 in northern China, consisting of mountains and plateaus in the north and west, and the North China Plain in the eastern and southern parts. With rapid population growth and economic development, the combined problems of water shortage and water contamination significantly constrain the sustainable development in this area. At present, severe over-exploitation of groundwater was observed in the Haihe River Basin, with about 2/3 of the water supply relying on groundwater. In order to strengthen the unified management of groundwater and surface water, we need to develop coupled hydrologic modeling of surface- and groundwater which provides essential technical supports in the management planning of the Haihe River Basin. This article discussed existing modeling structures for coupled surface water and groundwater simulations. Loose coupling of SWAT model (for surface water simulation) and MODFLOW (for groundwater

  4. Laser-surface interactions

    Ganeev, Rashid A


    This book is about the interaction of laser radiation with various surfaces at variable parameters of radiation. As a basic principle of classification we chose the energetic or intensity level of interaction of laser radiation with the surfaces. These two characteristics of laser radiation are the most important parameters defining entire spectrum of the processes occurring on the surfaces during interaction with electromagnetic waves. This is a first book containing a whole spectrum of the laser-surface interactions distinguished by the ranges of used laser intensity. It combines the surface response starting from extremely weak laser intensities (~1 W cm-2) up to the relativistic intensities (~1020 W cm-2 and higher). The book provides the basic information about lasers and acquaints the reader with both common applications of laser-surface interactions (laser-related printers, scanners, barcode readers, discs, material processing, military, holography, medicine, etc) and unusual uses of the processes on t...

  5. Recovery data for surface water, groundwater and lab reagent samples analyzed by the USGS National Water Quality Laboratory schedule 2437, water years 2013-15

    Shoda, Megan E.; Nowell, Lisa H.; Bexfield, Laura M.; Sandstrom, Mark W.; Stone, Wesley W.


    Analytical recovery is the concentration of an analyte measured in a water-quality sample expressed as a percentage of the known concentration added to the sample (Mueller and others, 2015). Analytical recovery (hereafter referred to as “recovery”) can be used to understand method bias and variability and to assess the temporal changes in a method over time (Martin and others, 2009). This data set includes two tables: one table of field spike recovery data and one table of lab reagent spike recovery data. The table of field spike recovery data includes results from paired environmental and spike samples collected by the National Water Quality Program, National Water-Quality Assessment (NAWQA) Project in surface water and groundwater. These samples were collected as part of the NAWQA Project’s National Water Quality Network: Rivers and Streams assessment, Regional Stream Quality Assessment studies and in multiple groundwater networks following standard practices (Mueller and others, 1997).  This table includes environmental and spike water-quality sample data stored in the USGS National Water Information System (NWIS) database ( Concentrations of pesticides in spike samples, while stored in the NWIS database, are not publically available. The calculation of recovery based on these field sample data is outlined in Mueller and others (2015). Lab reagent spikes are pesticide-free reagent water spiked with a known concentration of pesticide. Lab reagent spikes are prepared in the lab and their recovery can be directly measured. The table of lab reagent spike data contains quality control sample information stored in the USGS National Water Quality Laboratory (NWQL) database. Both tables include fields for data-quality indicators that are described in the data processing steps of this metadata file. These tables were developed in order to support a USGS Scientific Investigations Report with the working title

  6. Bacteria-surface interactions.

    Tuson, Hannah H; Weibel, Douglas B


    The interaction of bacteria with surfaces has important implications in a range of areas, including bioenergy, biofouling, biofilm formation, and the infection of plants and animals. Many of the interactions of bacteria with surfaces produce changes in the expression of genes that influence cell morphology and behavior, including genes essential for motility and surface attachment. Despite the attention that these phenotypes have garnered, the bacterial systems used for sensing and responding to surfaces are still not well understood. An understanding of these mechanisms will guide the development of new classes of materials that inhibit and promote cell growth, and complement studies of the physiology of bacteria in contact with surfaces. Recent studies from a range of fields in science and engineering are poised to guide future investigations in this area. This review summarizes recent studies on bacteria-surface interactions, discusses mechanisms of surface sensing and consequences of cell attachment, provides an overview of surfaces that have been used in bacterial studies, and highlights unanswered questions in this field.

  7. Nitrogen interactions at metal surfaces

    Gleeson, M. A.; Kleyn, A. W.


    Molecular beam experiments with specially prepared beams allow the study of the interaction of very reactive species with surfaces. In the present case the interaction of N-atoms with Ag(1 1 1) is studied. The energy of the atoms is around 5 eV, precisely between the classical energy regimes of seed

  8. Nitrogen interactions at metal surfaces

    Gleeson, M. A.; Kleyn, A. W.


    Molecular beam experiments with specially prepared beams allow the study of the interaction of very reactive species with surfaces. In the present case the interaction of N-atoms with Ag(1 1 1) is studied. The energy of the atoms is around 5 eV, precisely between the classical energy regimes of seed

  9. Nitrogen interactions at metal surfaces

    Gleeson, M.A.; Kleijn, A.W.


    Molecular beam experiments with specially prepared beams allow the study of the interaction of very reactive species with surfaces. In the present case the interaction of N-atoms with Ag(1 1 1) is studied. The energy of the atoms is around 5 eV, precisely between the classical energy regimes of

  10. Properties of basin-fill deposits, a 1971–2000 water budget, and surface-water-groundwater interactions in the upper Humboldt River basin, northeastern Nevada

    Plume, Russell W.; Smith, Jody L.


    This study was done in cooperation with Elko County, Nevada in response to concerns over growing demand for water within the county and increasing external demands that are occurring statewide. The upper Humboldt River basin encompasses 4,360 square miles in northeastern Nevada and includes the headwaters area of the Humboldt River. Nearly all of the mean annual flow of the Humboldt River originates in this area. Basin-fill deposits function as the principal aquifers in the upper Humboldt River basin. Over much of the basin lowlands, the upper 200 feet of basin fill consists of clay, silt, sand, and gravel deposited in a lake of middle to late Pliocene age. Fine-grained lacustrine sediments compose from 30 to more than 70 percent of the deposits. Mean values of transmissivity are less than 1,000 feet squared per day. Total inflow to the upper Humboldt River basin, about 3,330,000 acre-feet per year, is entirely from annual precipitation. Total outflow from the basin, about 3,330,000 acre-feet per year, occurs as evapotranspiration, streamflow, subsurface flow, and pumpage. The uncertainty of these values of inflow and outflow is estimated to be 25 percent. Baseflow of the Humboldt River is minimal upstream of the Elko Hills and in downstream reaches almost all baseflow comes from tributary inflow of the North Fork and South Fork Humboldt Rivers. However, the baseflow of these two tributaries comes from groundwater discharge to their respective channels in canyons incised in volcanic rocks along the North Fork and in carbonate rocks along the South Fork. Water levels in the shallow water-table aquifer along the Humboldt River flood plain fluctuate with changes in stage of the river. During high rising river stage in spring and early summer, streamflow enters the aquifer as bank storage. As stage begins to decline in early to mid-summer groundwater in bank storage begins discharging back into the river channel and this continues through late summer. In years of below average flow some reaches of the river are dry in late summer. Flood plain deposits are more permeable than adjacent and underlying fine-grained sediments of the Pliocene lake and the two aquifers are poorly connected.

  11. Integrated surface water-groundwater model and application in the middle branches of the Heihe River basin%黑河干流中游地区地表水和地下水集成模拟与应用



    Interactions among groundwater,river and springs are typical in the middle branches of the Heihe River basin.The coupled 1-D open channel flow/3-D groundwater flow model was calibrated with data from 1995 2003.River stage and flux of the Heihe River,hydraulic head at observation wells were calibrated, simulated river stage,flux and hydraulic head at observation wells were compared with observed data.River stage and flux at the Zhengyixia Station,the change of hydraulic head,and surface water and groundwater use were also analyzed,indicating that the model was reliable.Changes in groundwater storage from 2004 2012 were obtained using GRACE and GLDAS data,and groundwater pumpage was inferred based on comparison between simulated and observed hydraulic head at observation wells from 2004 2007.Values of groundwater discharges to the Heihe River,springs,groundwater evaporation all decreased from 2004 2007.These findings would provide support for water resource management and conj unctive uses in the middle branches of the Heihe River basin.%黑河干流中游地区内地下水和河水、泉水的转化以及综合利用具有西北干旱区的典型性。在一维明渠汇流和三维地下水流耦合数值模型的基础上,结合1995-2003年的黑河水位、流量和地下水头监测等数据对模型进行了识别,分析了正义峡站黑河水位和流量、地下水头变化和地表水和地下水综合利用状况,说明模型是可靠的。同时,利用GRACE重力卫星和 GLDAS土壤含水量数据反演了2004-2012年地下水储量的变化,根据2004-2007年监测和模拟地下水头对比效果反推了研究区的地下水开采量,模拟发现地下水向黑河排泄水量、泉水溢出量和潜水蒸发量基本呈逐渐下降的趋势。其成果可为黑河干流中游地区水资源管理和综合利用提供服务。

  12. Collaboration Meets Interactive Surfaces (CMIS)

    Anslow, Craig; Campos, Pedro; Grisoni, Laurent


    This workshop proposes to bring together researchers who are interested in improving collaborative experiences through the combination of multiple interaction surfaces with diverse sizes and formats, ranging from large-scale walls, to tables, mobiles, and wearables. The opportunities for innovati...

  13. Development, Testing, and Application of a Coupled Hydrodynamic Surface-Water/Groundwater Model (FTLOADDS) with Heat and Salinity Transport in the Ten Thousand Islands/Picayune Strand Restoration Project Area, Florida

    Swain, Eric D.; Decker, Jeremy D.


    A numerical model application was developed for the coastal area inland of the Ten Thousand Islands (TTI) in southwestern Florida using the Flow and Transport in a Linked Overland/Aquifer Density-Dependent System (FTLOADDS) model. This model couples a two-dimensional dynamic surface-water model with a three-dimensional groundwater model, and has been applied to several locations in southern Florida. The model application solves equations for salt transport in groundwater and surface water, and also simulates surface-water temperature using a newly enhanced heat transport algorithm. One of the purposes of the TTI application is to simulate hydrologic factors that relate to habitat suitability for the West Indian Manatee. Both salinity and temperature have been shown to be important factors for manatee survival. The inland area of the TTI domain is the location of the Picayune Strand Restoration Project, which is designed to restore predevelopment hydrology through the filling and plugging of canals, construction of spreader channels, and the construction of levees and pump stations. The effects of these changes are simulated to determine their effects on manatee habitat. The TTI application utilizes a large amount of input data for both surface-water and groundwater flow simulations. These data include topography, frictional resistance, atmospheric data including rainfall and air temperature, aquifer properties, and boundary conditions for tidal levels, inflows, groundwater heads, and salinities. Calibration was achieved by adjusting the parameters having the largest uncertainty: surface-water inflows, the surface-water transport dispersion coefficient, and evapotranspiration. A sensitivity analysis did not indicate that further parameter changes would yield an overall improvement in simulation results. The agreement between field data from GPS-tracked manatees and TTI application results demonstrates that the model can predict the salinity and temperature

  14. Modelling land surface - atmosphere interactions

    Rasmussen, Søren Højmark

    related to inaccurate land surface modelling, e.g. enhanced warm bias in warm dry summer months. Coupling the regional climate model to a hydrological model shows the potential of improving the surface flux simulations in dry periods and the 2 m air temperature in general. In the dry periods......The study is investigates modelling of land surface – atmosphere interactions in context of fully coupled climatehydrological model. With a special focus of under what condition a fully coupled model system is needed. Regional climate model inter-comparison projects as ENSEMBLES have shown bias...... representation of groundwater in the hydrological model is found to important and this imply resolving the small river valleys. Because, the important shallow groundwater is found in the river valleys. If the model does not represent the shallow groundwater then the area mean surface flux calculation...

  15. Interactive Design of Developable Surfaces

    Tang, Chengcheng


    We present a new approach to geometric modeling with developable surfaces and the design of curved-creased origami. We represent developables as splines and express the nonlinear conditions relating to developability and curved folds as quadratic equations. This allows us to utilize a constraint solver, which may be described as energy-guided projection onto the constraint manifold, and which is fast enough for interactive modeling. Further, a combined primal-dual surface representation enables us to robustly and quickly solve approximation problems.

  16. Using an Integrated Surface Water - Groundwater Flow Model for Evaluating the Hydrologic Impacts of Historic and Potential Future Dry Periods on Simulated Water Budgets in the Santa Rosa Plain Watershed, Northern California, USA

    Hevesi, J. A.; Woolfenden, L. R.; Nishikawa, T.


    Communities in the Santa Rosa Plain watershed (SRPW), Sonoma County, CA, USA are experiencing increasing demand for limited water resources. Streamflow in the SRPW is runoff dominated; however, groundwater also is an important resource in the basin. The watershed has an area of 262 mi2 that includes natural, agricultural, and urban land uses. To evaluate the hydrologic system, an integrated hydrologic model was developed using the U.S. Geological Survey coupled groundwater and surface-water flow model, GSFLOW. The model uses a daily time step and a grid-based discretization of the SRPW consisting of 16,741 10-acre cells for 8 model layers to simulate all water budget components of the surface and subsurface hydrologic system. Simulation results indicate significant impacts on streamflow and recharge in response to the below average precipitation during the dry periods. The recharge and streamflow distributions simulated for historic dry periods were compared to future dry periods projected from 4 GCM realizations (two different GCMs and two different CO2 forcing scenarios) for the 21st century, with the dry periods defined as 3 consecutive years of below average precipitation. For many of the projected dry periods, the decreases in recharge and streamflow were greater than for the historic dry periods due to a combination of lower precipitation and increases in simulated evapotranspiration for the warmer 21st century projected by the GCM realizations. The greatest impact on streamflow for both historic and projected future dry periods is the diminished baseflow from late spring to early fall, with an increase in the percentage of intermittent and dry stream reaches. The results indicate that the coupled model is a useful tool for water managers to better understand the potential effects of future dry periods on spatially and temporally distributed streamflow and recharge, as well as other components of the water budget.

  17. Groundwater - surface water interactions in the Ayeyarwady river delta, Myanmar

    Miyaoka, K.; Haruyama, S.; Kuzuha, Y.; Kay, T.


    Groundwater is widely used as a water resource in the Ayeyarwady River delta. But, Groundwater has some chemical problem in part of the area. To use safety groundwater for health, it is important to make clear the actual conditions of physical and chemical characteristics of groundwater in this delta. Besides, Ayeyarwady River delta has remarkable wet and dry season. Surface water - groundwater interaction is also different in each season, and it is concerned that physical and chemical characteristics of groundwater is affected by the flood and high waves through cyclone or monsoon. So, it is necessary to research a good aquifer distribution for sustainable groundwater resource supply. The purposes of this study are evaluate to seasonal change of groundwater - surface water interactions, and to investigate the more safety aquifer to reduce the healthy risk. Water samples are collected at 49 measurement points of river and groundwater, and are analyzed dissolved major ions and oxygen and hydro-stable isotope compositions. There are some groundwater flow systems and these water qualities are different in each depth. These showed that physical and chemical characteristics of groundwater are closely related to climatological, geomorphogical, geological and land use conditions. At the upper Alluvium, groundwater quality changes to lower concentration in wet season, so Ayeyarwady River water is main recharge water at this layer in the wet season. Besides, in the dry season, water quality is high concentration by artificial activities. Shallower groundwater is affected by land surface conditions such as the river water and land use in this layer. At lower Alluvium, Arakan and Pegu mountains are main recharge area of good water quality aquifers. Oxygen18 value showed a little affected by river water infiltration in the wet season, but keep stable good water quality through the both seasons. In the wet season, the same groundwater exists and water quality changes through

  18. Microscale Gas-Surface Interactions

    Trott, W. M.; Rader, D. J.; Gallis, M. A.; Torczynski, J. R.


    In gas-filled microsystems, noncontinuum phenomena such as velocity slip and temperature jump become increasingly important as devices become smaller or packaging pressures are reduced. These phenomena are governed by the interaction of gas molecules with the adjacent solid surfaces. Experiments are performed to quantify the interaction of common gases (e.g., nitrogen, argon, helium) with solids of interest for microsystems (e.g., stainless steel, aluminum, gold, silicon dioxide, silicon). The gas is confined between two parallel plates at unequal temperatures, and the gas-phase heat flux is inferred from temperature measurements (radiation is accounted for). For comparison purposes, heat-flux values are also inferred from electron-beam-fluorescence measurements of the gas-phase density gradient. Heat-flux values at several pressures allow the accommodation coefficient to be determined. As well as being useful in its own right, this type of information enables molecular gas dynamics simulations of microscale gas flow using Bird's Direct Simulation Monte Carlo (DSMC) method. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  19. Role of surface-water and groundwater interactions on projected summertime streamflow in snow dominated regions : An integrated modeling approach

    Huntington, Justin L.; Niswonger, Richard G.


    Previous studies indicate predominantly increasing trends in precipitation across the Western United States, while at the same time, historical streamflow records indicate decreasing summertime streamflow and 25th percentile annual flows. These opposing trends could be viewed as paradoxical, given that several studies suggest that increased annual precipitation will equate to increased annual groundwater recharge, and therefore increased summertime flow. To gain insight on mechanisms behind these potential changes, we rely on a calibrated, integrated surface and groundwater model to simulate climate impacts on surface water/groundwater interactions using 12 general circulation model projections of temperature and precipitation from 2010 to 2100, and evaluate the interplay between snowmelt timing and other hydrologic variables, including streamflow, groundwater recharge, storage, groundwater discharge, and evapotranspiration. Hydrologic simulations show that the timing of peak groundwater discharge to the stream is inversely correlated to snowmelt runoff and groundwater recharge due to the bank storage effect and reversal of hydraulic gradients between the stream and underlying groundwater. That is, groundwater flow to streams peaks following the decrease in stream depth caused by snowmelt recession, and the shift in snowmelt causes a corresponding shift in groundwater discharge to streams. Our results show that groundwater discharge to streams is depleted during the summer due to earlier drainage of shallow aquifers adjacent to streams even if projected annual precipitation and groundwater recharge increases. These projected changes in surface water/groundwater interactions result in more than a 30% decrease in the projected ensemble summertime streamflow. Our findings clarify causality of observed decreasing summertime flow, highlight important aspects of potential climate change impacts on groundwater resources, and underscore the need for integrated hydrologic

  20. Surfing wavy surfaces: Bacteria-surface interactions in flow

    Miño, Gastón L.; Kantsler, Vasily; Stocker, Roman


    Complex processes occur when microbes interact with surfaces, from mixture enhancement and motion rectification to biofilm formation. Microbe-surface interactions frequently occur in flowing fluids, and flow has recently been shown to have itself unexpected consequences on the dynamics of motile microbes. Here we report on microfluidic experiments in which the interactions of Escherichia coli bacteria with wavy surfaces was quantified in the presence of fluid flow, a model system for naturally occurring topography of many real surfaces. We quantify surface interactions in terms of incident and scattering angles over a range of flow conditions, and compare results to the observations for a microchannel with straight walls.

  1. Vacancy Transport and Interactions on Metal Surfaces


    AFRL-OSR-VA-TR-2013-0317 VACANCY TRANSPORT AND INTERACTIONS ON METAL SURFACES Gert Ehrlich UNIVERSITY OF ILLINOIS CHAMPAIGN Final Report 03/06/2014...30, 2012 Gert Ehrlich , PI Abstract This proposal is a study of vacancy transport and vacancy interaction on metal surfaces. Adatom self...Trembułowicz, Gert Ehrlich , Grażyna Antczak,Surface diffusion of gold on quasihexagonal-reconstructed Au(100) ,Physical Review B 84 (2011) 245445-1

  2. A liquid interaction with ultrahydrophobic surfaces

    Jasikova, Darina; Kotek, Michal; Fialova, Simona; Kopecky, Vaclav


    The interaction of the liquid with ultra-hydrophobic surfaces was so far studied through estimation of static contact angles. It appears now that this interaction is more complex, and cannot be described only with static methods. Effect of ultra-hydrophobic surfaces and their advantages are also particularly in dynamic interaction with liquids. One of the parameters that determine the character of the dynamic interaction is presence of air film close to the surface. The thickness of air film can be measured with long distance microscopy and the interaction with the flow using micro PIV method. Here we present the results of measurements of the air film that is created close to ultra-hydrophobic surfaces and the dependence of its thickness on the Re number.

  3. Surface properties-vehicle interaction

    Huft, D. L.; Her, I.; Agrawal, S. K.; Zimmer, R. A.; Bester, C. J.

    Several topics related to the surface properties of aircraft runways are discussed. The South Dakota profilometer; development of a data acquisition method for noncontact pavement macrotexture measurement; the traction of an aircraft tire on grooved and porous asphaltic concrete; holes in the pavements; the effect of pavement type and condition on the fuel consumption of vehicles; the traction loss of a suspended tire on a sinusoidal road; the effect of vehicle and driver characteristics on the psychological evaluation of road roughness; the correlation of subjective panel ratings of pavement ride quality with profilometer-derived measures of pavement roughness; a microprocessor-based noncontact distance measuring control system, and, the representation of pavement surface topography in predicting runoff depths and hydroplaning potential are discussed.

  4. Interactive Display of Surfaces Using Subdivision Surfaces and Wavelets

    Duchaineau, M A; Bertram, M; Porumbescu, S; Hamann, B; Joy, K I


    Complex surfaces and solids are produced by large-scale modeling and simulation activities in a variety of disciplines. Productive interaction with these simulations requires that these surfaces or solids be viewable at interactive rates--yet many of these surfaced solids can contain hundreds of millions of polygondpolyhedra. Interactive display of these objects requires compression techniques to minimize storage, and fast view-dependent triangulation techniques to drive the graphics hardware. In this paper, we review recent advances in subdivision-surface wavelet compression and optimization that can be used to provide a framework for both compression and triangulation. These techniques can be used to produce suitable approximations of complex surfaces of arbitrary topology, and can be used to determine suitable triangulations for display. The techniques can be used in a variety of applications in computer graphics, computer animation and visualization.

  5. Knocking on surfaces : interactions of hyperthermal particles with metal surfaces

    Ueta, Hirokazu


    The study of gas-surface interaction dynamics is important both for the fundamental knowledge it provides and also to aid the development of applications involving processes such as sputtering, plasma etching and heterogeneous catalysis. Elementary steps in the interactions, such as chemical reactio

  6. Surface properties-vehicle interaction

    Huft, D.L.; Her, I.; Agrawal, S.K.; Zimmer, R.A.; Bester, C.J.


    The 10 papers in the report deal with the following areas: South Dakota profilometer; development of a data-acquisition method for noncontact pavement macrotexture measurement; traction of an aircraft tire on grooved and porous asphaltic concrete; holes in the pavement-an assessment of their influence on safety; effect of pavement type and condition on the fuel consumption of vehicles; traction loss of a suspended tire on a sinusoidal road; effect of vehicle and driver characteristics on the psychological evaluation of road roughness; correlation of subjective panel ratings of pavement ride quality with profilometer-derived measures of pavement roughness; microprocessor-based noncontact distance measuring control system; and, representation of pavement-surface topography in predicting runoff depths and hydroplaning potential.

  7. Organic chemistry on Titan: Surface interactions

    Thompson, W. Reid; Sagan, Carl


    The interaction of Titan's organic sediments with the surface (solubility in nonpolar fluids) is discussed. How Titan's sediments can be exposed to an aqueous medium for short, but perhaps significant, periods of time is also discussed. Interactions with hydrocarbons and with volcanic magmas are considered. The alteration of Titan's organic sediments over geologic time by the impacts of meteorites and comets is discussed.

  8. Nucleic acid interactions with pyrite surfaces

    Mateo-Martí, E.; Briones, C.; Rogero, C.; Gomez-Navarro, C.; Methivier, Ch.; Pradier, C. M.; Martín-Gago, J. A.


    The study of the interaction of nucleic acid molecules with mineral surfaces is a field of growing interest in organic chemistry, origin of life, material science and biotechnology. We have characterized the adsorption of single-stranded peptide nucleic acid (ssPNA) on a natural pyrite surface, as well as the further adsorption of ssDNA on a PNA-modified pyrite surface. The characterization has been performed by means of reflection absorption infrared spectroscopy (RAIRS), atomic force microscopy (AFM) and X-ray photoemission spectroscopy (XPS) techniques. The N(1s) and S(2p) XPS core level peaks of PNA and PNA + DNA have been decomposed in curve-components that we have assigned to different chemical species. RAIRS spectra recorded for different concentrations show the presence of positive and negative adsorption bands, related to the semiconducting nature of the surface. The combination of the information gathered by these techniques confirms that PNA adsorbs on pyrite surface, interacting through nitrogen-containing groups of the nucleobases and the iron atoms of the surface, instead of the thiol group of the molecule. The strong PNA/pyrite interaction inhibits further hybridization of PNA with complementary ssDNA, contrary to the behavior reported on gold surfaces.

  9. Acetic acid mediated interactions between alumina surfaces

    Sato, Kimiyasu, E-mail: [National Institute of Advanced Industrial Science and Technology (AIST), Anagahora 2266-98, Shimoshidami, Moriyama-ku, Nagoya 463-8560 (Japan); Y Latin-Small-Letter-Dotless-I lmaz, Hueseyin [National Institute of Advanced Industrial Science and Technology (AIST), Anagahora 2266-98, Shimoshidami, Moriyama-ku, Nagoya 463-8560 (Japan); Gebze Institute of Technology, Materials Science and Engineering Department, 41400, Gebze-Kocaeli (Turkey); Ijuin, Atsuko; Hotta, Yuji; Watari, Koji [National Institute of Advanced Industrial Science and Technology (AIST), Anagahora 2266-98, Shimoshidami, Moriyama-ku, Nagoya 463-8560 (Japan)


    Low-molecular-weight organic acids have been known to modify colloidal stability of alumina-based suspensions. We investigated interaction forces between alumina surfaces mediated by acetic acid which is one of the simplest organic acids. Forces between alumina surfaces were measured using the colloid-probe method of atomic force microscope (AFM). Repulsive forces attributed to steric repulsion due to adsorbed molecules and electrostatic repulsion dominated the interaction. Results of rheological characterization of the alumina slurry containing acetic acid supported the finding.

  10. Plasma surface interactions in controlled fusion devices

    Ghendrih, Ph.; Becoulet, M.; Costanzo, L. [and others


    This report brings together all the contributions of EURATOM/CEA association to the 14. international conference on plasma surface interactions in controlled fusion devices. 24 papers are presented and they deal mainly with the ergodic divertor and the first wall of Tore-supra tokamak.

  11. Apparent Resistivity and Estimated Interaction Potential of Surface Water and Groundwater along Selected Canals and Streams in the Elkhorn-Loup Model Study Area, North-Central Nebraska, 2006-07

    Teeple, Andrew P.; Vrabel, Joseph; Kress, Wade H.; Cannia, James C.


    In 2005, the State of Nebraska adopted new legislation that in part requires local Natural Resources Districts to include the effect of groundwater use on surface-water systems in their groundwater management plan. In response the U.S. Geological Survey, in cooperation with the Upper Elkhorn, Lower Elkhorn, Upper Loup, Lower Loup, Middle Niobrara, Lower Niobrara, Lewis and Clark, and Lower Platte North Natural Resources Districts, did a study during 2006-07 to investigate the surface-water and groundwater interaction within a 79,800-square-kilometer area in north-central Nebraska. To determine how streambed materials affect surface-water and groundwater interaction, surface geophysical and lithologic data were integrated at four sites to characterize the hydrogeologic conditions within the study area. Frequency-domain electromagnetic and waterborne direct- current resistivity profiles were collected to map the near-surface hydrogeologic conditions along sections of Ainsworth Canal near Ainsworth, Nebraska; Mirdan and Geranium Canals near Ord, Nebraska; North Loup River near Ord, Nebraska; and Middle Loup River near Thedford, Nebraska. Lithologic data were collected from test holes at each site to aid interpretation of the geophysical data. Geostatistical analysis incorporating the spatial variability of resistivity was used to account for the effect of lithologic heterogeneity on effective hydraulic permeability. The geostatistical analysis and lithologic data descriptions were used to make an interpretation of the hydrogeologic system and derive estimates of surface-water/groundwater interaction potential within the canals and streambeds. The estimated interaction potential at the Ainsworth Canal site and the Mirdan and Geranium Canal site is generally low to moderately low. The sediment textures at nearby test holes typically were silt and clay and fine-to-medium sand. The apparent resistivity values for these sites ranged from 2 to 120 ohm-meters. The vertical

  12. Atmosphere-surface interactions over polar oceans and heterogeneous surfaces

    Vihma, T.


    Processes of interaction between the atmospheric boundary layer and the planetary surface have been studied with special emphasis on polar ocean surfaces: the open ocean, leads, polynyas and sea ice. The local exchange of momentum, heat and moisture has been studied experimentally both in the Weddell Sea and in the Greenland Sea. Exchange processes over heterogeneous surfaces are addressed by modelling studies. Over a homogeneous surface, the local turbulent fluxes can be reasonably well estimated using an iterative flux-profile scheme based on the Monin-Obukhov similarity theory. In the Greenland Sea, the near-surface air temperature and the generally small turbulent fluxes over the open ocean were affected by the sea surface temperature fronts. Over the sea ice cover in the Weddell Sea, the turbulent sensible heat flux was generally downwards, and together with an upward oceanic heat flux through the ice it compensated the heat loss from the surface via long-wave radiation. The wind dominated on time scales of days, while the current became important on longer time scales. The drift dynamics showed apparent spatial differences between the eastern and western regions, as well as between the Antarctic Circumpolar Current and the rest of the Weddell Sea. Inertial motion was present in regions of low ice concentration. The surface heterogeneity, arising e.g. from roughness or temperature distribution, poses a problem for the parameterization of surface exchange processes in large-scale models. In the case of neutral flow over a heterogeneous terrain, an effective roughness length can be used to parameterize the roughness effects

  13. Plasma diagnostics surface analysis and interactions

    Auciello, Orlando


    Plasmas and their interaction with materials have become subjects of major interest because of their importance in modern forefront technologies such as microelectronics, fusion energy, and space. Plasmas are used in microelectronics to process semiconductors (etching of patterns for microcircuits, plasma-induced deposition of thin films, etc.); plasmas produce deleterious erosion effects on surfaces of materials used for fusion devices and spaceships exposed to the low earth environment.Diagnostics of plasmas and materials exposed to them are fundamental to the understanding of the physical a

  14. Water vapor interactions with polycrystalline titanium surfaces

    Azoulay, A.; Shamir, N.; Volterra, V.; Mintz, M. H.


    The initial interactions of water vapor with polycrystalline titanium surfaces were studied at room temperature. Measurements of water vapor surface accumulation were performed in a combined surface analysis system incorporating direct recoils spectrometry (DRS), Auger electron spectroscopy and X-ray photoelectron spectroscopy. The kinetics of accommodation of the water dissociation fragments (H, O and OH) displayed a complex behavior depending not only on the exposure dose but also on the exposure pressure. For a given exposure dose the efficiency of chemisorption increased with increasing exposure pressure. DRS measurements indicated the occurrence of clustered hydroxyl moieties with tilted O-H bonds formed even at very low surface coverage. A model which assumes two parallel routes of chemisorption, by direct collisions (Langmuir type) and by a precursor state is proposed to account for the observed behavior. The oxidation efficiency of water seemed to be much lower than that of oxygen. No Ti 4+ states were detected even at high water exposure values. It is likely that hydroxyl species play an important role in the reduced oxidation efficiency of water.

  15. Climate Variability and Water-Regulation Effects on Surface Water and Groundwater Interactions in California's Central Valley

    Munoz-Arriola, F.; Dettinger, M. D.; Hanson, R. T.; Faunt, C.; Cayan, D. R.


    simulated recharge and groundwater pumping rates under four sets of conditions (dry unregulated, wet unregulated, dry regulated, and wet regulated) showed that the southern basins are more sensitive to water regulation than the northern basins. Additional results illustrate spatial differences in crop irrigation requirements during wet and dry years, which also were examined to enhance our understanding of the surface-water/groundwater interactions and their links with climate and resource management in the drainages contributing inflows to the Central Valley.

  16. Surface Delta Interaction and g factors

    Yu, Xiaofei


    Using an attractive surface delta interaction we obtain wave functions for 2 neutrons (or neutron holes) in the model space of 2 orbits (l=4, j=7/2) and (l=2, j=5/2). If we take the single particle energies to be degenerate we find that the g factors for I=2, 4 and 6 are all the same -namely the orbital g factor of the single nucleon. For a free neutron this quantity zero all 2particle or 2 hole g factors are equal to zero as well.. Only the orbital part of the g -factors contribute - the spin part cancels out. We then consider the effects of introducing a single energy splititng between the 2 orbits.

  17. The interaction of bacteria and metal surfaces

    Mansfeld, Florian [Corrosion and Environmental Effects Laboratory (CEEL), The Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, CA 90089-0241 (United States)


    This review discusses different examples for the interaction of bacteria and metal surfaces based on work reported previously by various authors and work performed by the author with colleagues at other institutions and with his graduate students at CEEL. Traditionally it has been assumed that the interaction of bacteria with metal surfaces always causes increased corrosion rates ('microbiologically influenced corrosion' (MIC)). However, more recently it has been observed that many bacteria can reduce corrosion rates of different metals and alloys in many corrosive environments. For example, it has been found that certain strains of Shewanella can prevent pitting of Al 2024 in artificial seawater, tarnishing of brass and rusting of mild steel. It has been observed that corrosion started again when the biofilm was killed by adding antibiotics. The mechanism of corrosion protection seems to be different for different bacteria since it has been found that the corrosion potential E{sub corr} became more negative in the presence of Shewanella ana and algae, but more positive in the presence of Bacillus subtilis. These findings have been used in an initial study of the bacterial battery in which Shewanella oneidensis MR-1 was added to a cell containing Al 2024 and Cu in a growth medium. It was found that the power output of this cell continuously increased with time. In the microbial fuel cell (MFC) bacteria oxidize the fuel and transfer electrons directly to the anode. In initial studies EIS has been used to characterize the anode, cathode and membrane properties for different operating conditions of a MFC that contained Shewanella oneidensis MR-1. Cell voltage (V) - current density (i) curves were obtained using potentiodynamic sweeps. The current output of a MFC has been monitored for different experimental conditions. (author)

  18. EDITORIAL: Plasma Surface Interactions for Fusion


    Because plasma-boundary physics encompasses some of the most important unresolved issues for both the International Thermonuclear Experimental Reactor (ITER) project and future fusion power reactors, there is a strong interest in the fusion community for better understanding and characterization of plasma wall interactions. Chemical and physical sputtering cause the erosion of the limiters/divertor plates and vacuum vessel walls (made of C, Be and W, for example) and degrade fusion performance by diluting the fusion fuel and excessively cooling the core, while carbon redeposition could produce long-term in-vessel tritium retention, degrading the superior thermo-mechanical properties of the carbon materials. Mixed plasma-facing materials are proposed, requiring optimization for different power and particle flux characteristics. Knowledge of material properties as well as characteristics of the plasma material interaction are prerequisites for such optimizations. Computational power will soon reach hundreds of teraflops, so that theoretical and plasma science expertise can be matched with new experimental capabilities in order to mount a strong response to these challenges. To begin to address such questions, a Workshop on New Directions for Advanced Computer Simulations and Experiments in Fusion-Related Plasma Surface Interactions for Fusion (PSIF) was held at the Oak Ridge National Laboratory from 21 to 23 March, 2005. The purpose of the workshop was to bring together researchers in fusion related plasma wall interactions in order to address these topics and to identify the most needed and promising directions for study, to exchange opinions on the present depth of knowledge of surface properties for the main fusion-related materials, e.g., C, Be and W, especially for sputtering, reflection, and deuterium (tritium) retention properties. The goal was to suggest the most important next steps needed for such basic computational and experimental work to be facilitated

  19. Isotopic Estimation of Water Balance and Groundwater-Surface Water Interactions of Tropical Wetland Lakes in the Pantanal, Brazil

    Schwerdtfeger, J.; Johnson, M. S.; Weiler, M.; Couto, E. G.


    The Pantanal is the largest and most pristine wetland of the world, yet hydrological research there is still in its infancy. In particular the water balance of the millions of lakes and ponds and their interaction with the groundwater and the rivers are not known. The aim of this study was to assess the hydrological behaviour between different water bodies in the dry season of the northern Pantanal wetland, Brazil, to provide a more general understanding of the hydrological functioning of tropical floodplain lakes and surface water-groundwater interactions of wetlands. In the field 6-9 water sample of seven different lakes were taken during 3 months and were analyzed for stable water isotopes and chloride. In addition meteorological data from a nearby station was used to estimate daily evaporation from the water surface. This information was then used to predict the hydrological dynamics to determine whether the lakes are evaporation-controlled or throughflow-dominated systems. A chloride mass balance served to evaluate whether Cl- enrichment took place due to evaporation only, or whether the system has significant inflow and/or outflow rates. The results of those methods showed that for all lakes the water budget in the dry season, output was controlled by strong evaporation while significant inflow rates were also apparent. Inflow rates and their specific concentrations in stable isotopes and chloride were successfully estimated using the simple mass balance model MINA TrêS. This approach enabled us to calculate the water balance for the lakes as well as providing an information on source water flowing into the lakes.

  20. Surface Water and Groundwater Interactions in Traditionally Irrigated Fields in Northern New Mexico, U.S.A.

    Karina Y. Gutiérrez-Jurado


    Full Text Available Better understanding of surface water (SW and groundwater (GW interactions and water balances has become indispensable for water management decisions. This study sought to characterize SW-GW interactions in three crop fields located in three different irrigated valleys in northern New Mexico by (1 estimating deep percolation (DP below the root zone in flood-irrigated crop fields; and (2 characterizing shallow aquifer response to inputs from DP associated with irrigation. Detailed measurements of irrigation water application, soil water content fluctuations, crop field runoff, and weather data were used in the water budget calculations for each field. Shallow wells were used to monitor groundwater level response to DP inputs. The amount of DP was positively and significantly related to the total amount of irrigation water applied for the Rio Hondo and Alcalde sites, but not for the El Rito site. The average irrigation event DP using data for the complete irrigation season at each of the three sites was 77.0 mm at El Rito, 54.5 mm at Alcalde and 53.1 mm at Rio Hondo. Groundwater level rise compared to pre-irrigation event water levels ranged from 3 to 1870 mm, and was influenced by differences in irrigation practices between sites. Crop evapotranspiration estimates averaged across irrigation events were highest in Rio Hondo (22.9 mm, followed by El Rito (14.4 mm and Alcalde (10.4 mm. Results from this study indicate there are strong surface water-groundwater connections in traditionally irrigated systems of northern New Mexico, connections that may be employed to better manage groundwater recharge and river flow.

  1. Water-Mediated Interactions between Hydrophilic and Hydrophobic Surfaces.

    Kanduč, Matej; Schlaich, Alexander; Schneck, Emanuel; Netz, Roland R


    All surfaces in water experience at short separations hydration repulsion or hydrophobic attraction, depending on the surface polarity. These interactions dominate the more long-ranged electrostatic and van der Waals interactions and are ubiquitous in biological and colloidal systems. Despite their importance in all scenarios where the surface separation is in the nanometer range, the origin of these hydration interactions is still unclear. Using atomistic solvent-explicit molecular dynamics simulations, we analyze the interaction free energies of charge-neutral model surfaces with different elastic and water-binding properties. The surface polarity is shown to be the most important parameter that not only determines the hydration properties and thereby the water contact angle of a single surface but also the surface-surface interaction and whether two surfaces attract or repel. Elastic properties of the surfaces are less important. On the basis of surface contact angles and surface-surface binding affinities, we construct a universal interaction diagram featuring three different interaction regimes-hydration repulsion, cavitation-induced attraction-and for intermediate surface polarities-dry adhesion. On the basis of scaling arguments and perturbation theory, we establish simple combination rules that predict the interaction behavior for combinations of dissimilar surfaces.

  2. Role of surface temperature in fluorocarbon plasma-surface interactions

    Nelson, Caleb T.; Overzet, Lawrence J.; Goeckner, Matthew J. [Department of Electrical Engineering, University of Texas at Dallas, PO Box 830688, Richardson, TX 75083 (United States)


    This article examines plasma-surface reaction channels and the effect of surface temperature on the magnitude of those channels. Neutral species CF{sub 4}, C{sub 2}F{sub 6}, and C{sub 3}F{sub 8} are produced on surfaces. The magnitude of the production channel increases with surface temperature for all species, but favors higher mass species as the temperature is elevated. Additionally, the production rate of CF{sub 2} increases by a factor of 5 as the surface temperature is raised from 25 Degree-Sign C to 200 Degree-Sign C. Fluorine density, on the other hand, does not change as a function of either surface temperature or position outside of the plasma glow. This indicates that fluorine addition in the gas-phase is not a dominant reaction. Heating reactors can result in higher densities of depositing radical species, resulting in increased deposition rates on cooled substrates. Finally, the sticking probability of the depositing free radical species does not change as a function of surface temperature. Instead, the surface temperature acts together with an etchant species (possibly fluorine) to elevate desorption rates on that surface at temperatures lower than those required for unassisted thermal desorption.

  3. Dynamic contact interactions of fractal surfaces

    Jana, Tamonash; Mitra, Anirban; Sahoo, Prasanta


    Roughness parameters and material properties have significant influence on the static and dynamic properties of a rough surface. In the present paper, fractal surface is generated using the modified two-variable Weierstrass-Mandelbrot function in MATLAB and the same is imported to ANSYS to construct the finite element model of the rough surface. The force-deflection relationship between the deformable rough fractal surface and a contacting rigid flat is studied by finite element analysis. For the dynamic analysis, the contacting system is represented by a single degree of freedom spring mass-damper-system. The static force-normal displacement relationship obtained from FE analysis is used to determine the dynamic characteristics of the rough surface for free, as well as for forced damped vibration using numerical methods. The influence of fractal surface parameters and the material properties on the dynamics of the rough surface is also analyzed. The system exhibits softening property for linear elastic surface and the softening nature increases with rougher topography. The softening nature of the system increases with increase in tangent modulus value. Above a certain value of yield strength the nature of the frequency response curve is observed to change its nature from softening to hardening.

  4. Interaction of alcohols with the calcite surface

    Bovet, Nicolas Emile; Yang, Mingjun; Javadi, Meshkat Sadat


    A clearer understanding of calcite interactions with organic molecules would contribute to a range of fields including harnessing the secrets of biomineralisation where organisms produce hard parts, increasing oil production from spent reservoirs, remediating contaminated soils and drinking water...

  5. Simulation of Gas-Surface Dynamical Interactions


    Brenig, Z. Phys. B 36, 81 (1979). [39] J. Böheim and W. Brenig, Z. Phys. B 41, 243 (1981). [40] G. B. Arfken and H. J. Weber, Mathematical Methods for...excitation of the substrate have to be taken into account. In this lecture, the quantum and classical methods required for the simulation of gas-surface...well-defined conditions [2]. In this chapter, I will briefly review the theoretical methods necessary to determine the dynamics of processes at surfaces

  6. Subsurface crustacean communities as proxy for groundwater-surface water interactions in the Henares and Tajuña Rivers floodplains, central Spain

    Rasines Ladero, Ruben; Iepure, Sanda; Careño, Francisco; de Bustamante, Irene


    In the last decades, the linkage between surface water - groundwater via the hyporheic zone and the alluvial floodplains become more and more acknowledged. Hydrological exchanges between the stream and hyporheic zone ensure the transport of matter and energy and provide support for biogeochemical processes occurring in-stream bed sediments. Furthermore, the hyporheic zone is directly linked to permeable alluvial aquifers of which exchanges in both directions ensure the withstanding of a mixt biotic community's that may originate either from the surface benthic habitats or from the shallow aquifer. Data on the subsurface crustacean assemblages are used to infer the surface-groundwater interaction in two-groundwater fed-streams in central Spain. The survey was conducted on 20 hyporheic sites (20-40 cm depth) and 28 shallow or deep boreholes. Multivariate statistics were applied to test for differences in crustacean communities resulting from changes in water chemistry between the upstream and downstream parts of the alluvial aquifer, and between the hyporheic zone and the alluvial aquifer. Our aims were to: 1) test whether groundwater discharges in-stream bed sediments are reflected in changes in the crustacean assemblage's structure; and 2) establish whether the surface water influence decreases with increasing groundwater depth and distance from the river. We further aimed to test whether the diversity-stability ecotonal paradigm associated with the distinct level of disturbances and stability at the interface surface-groundwater and the aquifer is reflected in groundwater crustacean community structure. We start from the assumption that groundwater ecosystems undergo significant changes in space and time, and that classical groundwater stability hypothesis ought to be changed to concepts operative for surface ecosystems: disturbance and resilience. The streams are characterised by distinct gradients of surface-groundwater exchanges at spatial scale, with major

  7. An Analysis of the Interaction between River Water, Groundwater and Seawater in Minjiang River Estuary Region, Fujian Province, Based on Stable Isotopes D and 18O%用氢氧稳定同位素揭示闽江河口区河水、地下水和海水的相互作用

    章斌; 郭占荣; 高爱国; 袁晓婕; 李开培


    The aim of this study is to reveal the origin and evolution of groundwater as well as the interaction between groundwater, river water and seawater. During both the dry season (October and November) and the wet season (July and August) of 2009, the authors collected fresh river water and brackish water samples in Minjiang River estuary, groundwater samples near Minjiang River estuary, and seawater samples in Taiwan Strait, then measured salinity, D and 18O isotopic composition for the water samples. Some conclusions have been reached:(1) the unconfined groundwater on both sides of Minjiang River estuary is mainly recharged by rainfall, the groundwater on the northern side is also recharged by the bedrock fissure groundwater, and the groundwater on the southern side is also recharged by the irrigation water in the dry season, which has somewhat experienced evaporation before discharging; (2) the interaction between river water and groundwater always shows that the groundwater recharges to the river water occur in both dry season and wet season, and the mixing ratio of groundwater from the southern side of Min River estuary significantly increases in the dry season;(3) the seawater intrusion in the costal aquifer doesn’t exist on the whole, and this kind of phenomenon just occurs locally in a small part of the costal aquifer;(4) the site and mixture type of the mixed zone between fresh and brackish water in the estuary in the dry season is clearly different from those in the wet season.%  为了揭示闽江河口两岸的地下水形成演化规律以及河口区河水、地下水和海水的相互作用,分别于2009年枯水期(10至11月)和2010年丰水期(7至8月),在闽江河口区采集了河水、地下水和海水样品,测定了水样的氢氧稳定同位素组成和盐度。研究结果表明:(1)闽江河口两岸的浅层地下水主要接受降水补给,北岸地下水还接受山区基岩裂隙水补给,南岸浅层地下

  8. Workplace surfaces as resource for social interactions

    Vyas, Dhaval; Nijholt, Antinus; Nishida, T.


    Space and spatial arrangements play an important role in our everyday social interactions. The way we use and manage our surrounding space is not coincidental, on the contrary, it reflects the way we think, plan and act. Within collaborative contexts, its ability to support social activities makes

  9. Optical Interactions at Randomly Rough Surfaces


    obtained by interpo- lation from the data of Palik .10 The propagation constant of a surface plasmon polariton at a planar vacuum-silver interface at this...9 A. A. Maradudin, T. R. Michel, A. R. McGurn, and E. R. Méndez, Ann. Phys. ~N.Y.! 203, 255 ~1990!. 10 E. D. Palik , Handbook of Optical Constants of

  10. Protein-surface interaction maps for ion-exchange chromatography.

    Freed, Alexander S; Cramer, Steven M


    In this paper, protein-surface interaction maps were generated by performing coarse-grained protein-surface calculations. This approach allowed for the rapid determination of the protein-surface interaction energies at a range of orientations and distances. Interaction maps of lysozyme indicated that there was a contiguous series of orientations corresponding to several adjacent preferred binding regions on the protein surface. Examination of these orientations provided insight into the residues involved in surface interactions, which qualitatively agreed with the retention data for single-site mutants. Interaction maps of lysozyme single-site mutants were also generated and provided significant insight into why these variants exhibited significant differences in their chromatographic behavior. This approach was also employed to study the binding behavior of CspB and related mutants. The results indicated that, in addition to describing general trends in the data, these maps provided significant insight into retention data of the single-site mutants. In particular, subtle retention trends observed with the K12 and K13 mutants were well-described using this interaction map approach. Finally, the number of interaction points with energies stronger than -2 kcal/mol was shown to be able to semi-quantitatively predict the behavior of most of the mutants. This rapid approach for calculating protein-surface interaction maps is expected to facilitate future method development for separating closely related protein variants in ion-exchange systems.


    Non-bonded interactions between model pesticides and organo-mineral surfaces have been studied using molecular mechanical conformational calculations and molecular dynamics simulations. The minimum energy conformations and relative binding energies for the interaction of atrazine...

  12. Biomaterial surface proteomic signature determines interaction with epithelial cells.

    Abdallah, Mohamed-Nur; Tran, Simon D; Abughanam, Ghada; Laurenti, Marco; Zuanazzi, David; Mezour, Mohamed A; Xiao, Yizhi; Cerruti, Marta; Siqueira, Walter L; Tamimi, Faleh


    Cells interact with biomaterials indirectly through extracellular matrix (ECM) proteins adsorbed onto their surface. Accordingly, it could be hypothesized that the surface proteomic signature of a biomaterial might determine its interaction with cells. Here, we present a surface proteomic approach to test this hypothesis in the specific case of biomaterial-epithelial cell interactions. In particular, we determined the surface proteomic signature of different biomaterials exposed to the ECM of epithelial cells (basal lamina). We revealed that the biomaterial surface chemistry determines the surface proteomic profile, and subsequently the interaction with epithelial cells. In addition, we found that biomaterials with surface chemistries closer to that of percutaneous tissues, such as aminated PMMA and aminated PDLLA, promoted higher selective adsorption of key basal lamina proteins (laminins, nidogen-1) and subsequently improved their interactions with epithelial cells. These findings suggest that mimicking the surface chemistry of natural percutaneous tissues can improve biomaterial-epithelial integration, and thus provide a rationale for the design of improved biomaterial surfaces for skin regeneration and percutaneous medical devices.

  13. Computation of Capillary Interactions among Many Particles at Free Surface

    Fujita, Masahiro; Koike, Osamu; Yamaguchi, Yukio


    We have developed a new computational method to efficiently estimate capillary interactions among many moving particles at a free surface. A novelty of the method is the immersed free surface (IFS) model that transforms the surface tension exerted on a three-phase contact line on a particle surface into the surface tension exerted on an artificially created virtual free surface in the particle. Using the IFS model along with a level set method and an immersed boundary method, we have reasonably simulated a capillary-force-induced self-assembly of particles that is common in coating-drying of particle suspension.

  14. Interaction of Vortices with a progressive Surface Wave

    LinlinWANG; HuiyangMA


    Interaction of submerged vortices with a progressive surface wave is investigated by the finite-difference numerical solution of Navier-Stokes equations.The progressive wave is the surface gravity water wave in a finite depth.The initial vortex model is Oseen vortex.The numerical computations show that a special pattern of the wave surface may be observed by the interaction from the submerged vortices.The influences of Froude number,the initial geometric configuration of vortices,and the amplitude,inital phase of surface wave on the wave pattern are discussed.

  15. Self Assembly Modulated by Interactions of Two Heterogeneously Charged Surfaces

    Brewster, R.; Pincus, P. A.; Safran, S. A.


    Recent experiments have measured attractive interactions between two surfaces that each bear two molecular species with opposite charge. Such surfaces form charged domains of finite size. We present a theoretical model that predicts the dependence of the domain size, phase behavior and the interlayer forces as a function of spacing and salt concentration for two such interacting surfaces. A strong correlation between two length scales, the screening length and the surface separation, at the spinodal is shown. Remarkably, the first-order phase transition to infinite sized domains depends logarithmically on the ratio of the domain size to the molecular size. Finally, we fit the predicted pressure with experiments.

  16. DLVO interactions of carbon nanotubes with isotropic planar surfaces.

    Wu, Lei; Gao, Bin; Tian, Yuan; Muñoz-Carpena, Rafael; Zigler, Kirk J


    Knowledge of the interaction between carbon nanotubes (CNTs) and planar surfaces is essential to optimizing CNT applications as well as reducing their environmental impact. In this work, the surface element integration (SEI) technique was coupled with the DLVO theory to determine the orientation-dependent interaction energy between a single-walled carbon nanotube (SWNT) and an infinite isotropic planar surface. For the first time, an analytical formula was developed to describe accurately the interaction between not only pristine but also surface-charged CNTs and planar surfaces with arbitrary rotational angles. Compared to other methods, the new analytical formulas were either more convenient or more accurate in describing the interaction between CNTs and planar surfaces, especially with respect to arbitrary angles. The results revealed the complex dependences of both force and torque between SWNTs and planar surfaces on the separation distances and rotational angles. With minor modifications, the analytical formulas derived for SWNTs can also be applied to multiwalled carbon nanotubes (MWNTs). The new analytical expressions presented in this work can be used as a robust tool to describe the DLVO interaction between CNTs and planar surfaces under various conditions and thus to assist in the design and application of CNT-based products.


    The interactions between agrochemicals and organo-mineral surfaces were studied using molecular mechanical conformational calculations and molecular dynamics simulations. Atrazine (2-chloro-4-ethylamino-6-isopropylamino-s-triazine), 2,4-D (1, 2-dichlorophenoxyacetic acid), and DD...

  18. Sevoflurane Remifentanil Interaction Comparison of Different Response Surface Models

    Heyse, Bjorn; Proost, Johannes H.; Schumacher, Peter M.; Bouillon, Thomas W.; Vereecke, Hugo E. M.; Eleveld, Douglas J.; Luginbuehl, Martin; Struys, Michel M. R. F.


    Background: Various pharmacodynamic response surface models have been developed to quantitatively describe the relationship between two or more drug concentrations with their combined clinical effect. We examined the interaction of remifentanil and sevoflurane on the probability of tolerance to shak

  19. A web platform for integrated surface water - groundwater modeling and data management

    Fatkhutdinov, Aybulat; Stefan, Catalin; Junghanns, Ralf


    Model-based decision support systems are considered to be reliable and time-efficient tools for resources management in various hydrology related fields. However, searching and acquisition of the required data, preparation of the data sets for simulations as well as post-processing, visualization and publishing of the simulations results often requires significantly more work and time than performing the modeling itself. The purpose of the developed software is to combine data storage facilities, data processing instruments and modeling tools in a single platform which potentially can reduce time required for performing simulations, hence decision making. The system is developed within the INOWAS (Innovative Web Based Decision Support System for Water Sustainability under a Changing Climate) project. The platform integrates spatially distributed catchment scale rainfall - runoff, infiltration and groundwater flow models with data storage, processing and visualization tools. The concept is implemented in a form of a web-GIS application and is build based on free and open source components, including the PostgreSQL database management system, Python programming language for modeling purposes, Mapserver for visualization and publishing the data, Openlayers for building the user interface and others. Configuration of the system allows performing data input, storage, pre- and post-processing and visualization in a single not disturbed workflow. In addition, realization of the decision support system in the form of a web service provides an opportunity to easily retrieve and share data sets as well as results of simulations over the internet, which gives significant advantages for collaborative work on the projects and is able to significantly increase usability of the decision support system.

  20. A regional coupled surface water/groundwater model of the Okavango Delta, Botswana

    Bauer-Gottwein, Peter; Gumbricht, T.; Kinzelbach, W.


    consumed by evapotranspiration. With an approximate size of about 30,000 km(2), the Okavango Delta is the world's largest site protected under the convention on wetlands of international importance, signed in 1971 in Ramsar, Iran. The extended wetlands of the Okavango Delta, which sustain a rich ecology...

  1. Investigation of the ion beryllium surface interaction

    Guseva, M.I.; Birukov, A.Yu.; Gureev, V.M. [RRC Kurchatov Institute, Moscow (Russian Federation)] [and others


    The self -sputtering yield of the Be was measured. The energy dependence of the Be self-sputtering yield agrees well with that calculated by W. Eckstein et. al. Below 770 K the self-sputtering yield is temperature independent; at T{sub irr}.> 870 K it increases sharply. Hot-pressed samples at 370 K were implanted with monoenergetic 5 keV hydrogen ions and with a stationary plasma (flux power {approximately} 5 MW/m{sup 2}). The investigation of hydrogen behavior in beryllium shows that at low doses hydrogen is solved, but at doses {ge} 5x10{sup 22} m{sup -2} the bubbles and channels are formed. It results in hydrogen profile shift to the surface and decrease of its concentration. The sputtering results in further concentration decrease at doses > 10{sup 25}m{sup -2}.

  2. Plasma–Surface Interactions Under High Heat and Particle Fluxes

    Gregory De Temmerman


    Full Text Available The plasma-surface interactions expected in the divertor of a future fusion reactor are characterized by extreme heat and particle fluxes interacting with the plasma-facing surfaces. Powerful linear plasma generators are used to reproduce the expected plasma conditions and allow plasma-surface interactions studies under those very harsh conditions. While the ion energies on the divertor surfaces of a fusion device are comparable to those used in various plasma-assited deposition and etching techniques, the ion (and energy fluxes are up to four orders of magnitude higher. This large upscale in particle flux maintains the surface under highly non-equilibrium conditions and bring new effects to light, some of which will be described in this paper.

  3. Flow visualization of a vortex ring interaction with porous surfaces

    Hrynuk, John T.; Van Luipen, Jason; Bohl, Douglas


    The interaction of vortex rings of constant Reynolds number with porous surfaces composed of wire meshes of constant open area, i.e., surface porosity, but variable wire diameter is studied using flow visualization. The results indicate that several regimes of flow behavior exist in the parameter space investigated. The vortex ring passes through and immediately reforms downstream of the surface for porous surfaces with small wire mesh diameters. The transmitted vortex ring has the same diameter, but lower convection speed and circulation than the pre-interaction vortex ring. For these cases, secondary vortex rings are formed on the upstream side of the porous surface that convect upstream away from the screen. As the wire diameter of the porous surface is increased, smaller sub-scale vortical structures are formed on the transmitted vortex ring as it passes through the surface. The spatial scale of these structures is dependent on the diameter of the mesh wire. The vortex ring is disrupted but is able to reform downstream when these structures are small compared to the scale of the vortex ring. When these structures are large enough the transmitted vortex ring is disrupted and does not reform. The results indicate that the dynamics governing the vortex ring/mesh surface interaction are dependent not only on the strength of the vortex ring and the porosity of the surface, as previously thought, but also on the length scales (i.e., the diameter and spacing of the wire mesh) of the porous surface.

  4. The interaction of water and hydrogen with nickel surfaces

    Shan, Junjun


    As nickel and platinum are in the same group of the periodic table, the Ni(111) and Pt(111) surfaces may be expected to show similar interaction with water and hydrogen. However in this thesis, we show these interactions for Ni(111) are quite different from those of Pt(111). Moreover, our results

  5. The interaction of water and hydrogen with nickel surfaces

    Shan, Junjun


    As nickel and platinum are in the same group of the periodic table, the Ni(111) and Pt(111) surfaces may be expected to show similar interaction with water and hydrogen. However in this thesis, we show these interactions for Ni(111) are quite different from those of Pt(111). Moreover, our results sh

  6. VIGO: Instrumental Interaction in Multi-Surface Environments

    Klokmose, Clemens Nylandsted; Beaudouin-Lafon, Michel


    This paper addresses interaction in multi-surface environments and questions whether the current application-centric approaches to user interfaces are adequate in this context, and presents an alternative approach based on instrumental interaction. The paper presents the VIGO (Views, Instruments...

  7. Plasma-Surface Interactions and RF Antennas

    Jenkins, Thomas; Smithe, D. N.; Beckwith, K.; Davidson, B. D.; Kruger, S. E.; Pankin, A. Y.; Roark, C. M.


    Implementation of recently developed finite-difference time-domain (FDTD) modeling techniques on high-performance computing platforms allows RF power flow, and antenna near- and far-field behavior, to be studied in realistic experimental ion-cyclotron resonance heating scenarios at previously inaccessible levels of resolution. We present results and 3D animations of high-performance (10k-100k core) FDTD simulations of Alcator C-Mod's field-aligned ICRF antenna on the Titan supercomputer, considering (a) the physics of slow wave excitation in the immediate vicinity of the antenna hardware and in the scrape-off layer for various edge densities, and (b) sputtering and impurity production, as driven by self-consistent sheath potentials at antenna surfaces. Related research efforts in low-temperature plasma modeling, including the use of proper orthogonal decomposition methods for PIC/fluid modeling and the development of plasma chemistry tools (e.g. a robust and flexible reaction database, principal path reduction analysis capabilities, and improved visualization options), will also be summarized. Supported by U.S. DoE SBIR Phase I/II Award DE-SC0009501 and ALCC/OLCF.

  8. Interactions between acid- and base-functionalized surfaces

    Giesbers, M.; Kleijn, J.M.; Cohen Stuart, M.A.


    In this paper we present an AFM force study on interactions between chemically modified surfaces. Surfaces with terminal groups of either NH2 or COOH were obtained by chemisorption of a silane-based compound (3-amino-propyltriethoxysilane) on silica or a thiol compound (11-mercapto undecanoic acid)

  9. Electrical double layer interactions in bacterial adhesion to surfaces

    Poortinga, A.T.; Bos, van den R.; Norde, W.; Busscher, H.J.


    The DLVO (Derjaguin, Landau, Verwey, Overbeek) theory was originally developed to describe interactions between non-biological lyophobic colloids such as polystyrene particles, but is also used to describe bacterial adhesion to surfaces. Despite the differences between the surface of bacteria and

  10. DLVO interaction energies between hollow spherical particles and collector surfaces

    The surface element integration technique was used to systematically study Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction energies/forces between hollow spherical particles (HPs) and a planar surface or two intercepting half planes under different ionic strength conditions. The inner and outer ...

  11. Generation of surface electrons in femtosecond laser-solid interactions

    XU; Miaohua; LI; Yutong; YUAN; Xiaohui; ZHENG; Zhiyuan; LIANG; Wenxi; YU; Quanzhi; ZHANG; Yi; WANG; Zhaohua; WEI; Zhiyi; ZHANG; Jie


    The characteristics of hot electrons produced by p-polarized femtosecond laser-solid interactions are studied. The experimental results show that the outgoing electrons are mainly emitted in three directions: along the target surface, the normal direction and the laser backward direction. The electrons flowing along the target surface are due to the confinement of the electrostatic field and the surface magnetic field, while the electrons in the normal direction due to the resonant absorption.

  12. Comparison of cluster expansion fitting algorithms for interactions at surfaces

    Herder, Laura M.; Bray, Jason M.; Schneider, William F.


    Cluster expansions (CEs) are Ising-type interaction models that are increasingly used to model interaction and ordering phenomena at surfaces, such as the adsorbate-adsorbate interactions that control coverage-dependent adsorption or surface-vacancy interactions that control surface reconstructions. CEs are typically fit to a limited set of data derived from density functional theory (DFT) calculations. The CE fitting process involves iterative selection of DFT data points to include in a fit set and selection of interaction clusters to include in the CE. Here we compare the performance of three CE fitting algorithms-the MIT Ab-initio Phase Stability code (MAPS, the default in ATAT software), a genetic algorithm (GA), and a steepest descent (SD) algorithm-against synthetic data. The synthetic data is encoded in model Hamiltonians of varying complexity motivated by the observed behavior of atomic adsorbates on a face-centered-cubic transition metal close-packed (111) surface. We compare the performance of the leave-one-out cross-validation score against the true fitting error available from knowledge of the hidden CEs. For these systems, SD achieves lowest overall fitting and prediction error independent of the underlying system complexity. SD also most accurately predicts cluster interaction energies without ignoring or introducing extra interactions into the CE. MAPS achieves good results in fewer iterations, while the GA performs least well for these particular problems.

  13. Highly charged ions interacting with carbon surfaces : An influence of surface structure?

    Morgenstern, R; Winters, D; Schlatholter, T; Hoekstra, R

    Auger electron spectroscopy has been used to investigate the reaction of various carbon surfaces - including fullerene covered metal surfaces - on the impact of highly charged ions. An influence of the electronic surface structure on the interaction is clearly observed. However, the goal of

  14. Interactions between kaolinite Al−OH surface and sodium hexametaphosphate

    Han, Yonghua, E-mail: [School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Liu, Wenli; Zhou, Jia [School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Jianhua [College of Resources and Metallurgy, Guangxi University, Nanning 530004 (China)


    Highlights: • Sodium hexametaphosphate (NaHMP) can adsorb on kaolinite Al−OH terminated (001) surface easily. • The oxygen atoms of hexametaphosphate form strong hydrogen bonds with the hydrogen atoms of kaolinite Al−OH surface. • The electrostatic force is the main interaction between NaHMP and Al−OH surface. • The linear hexaphosphate −[PO{sub 3}]{sub m}− chains adsorb stably than −[HPO{sub 3}]{sub m}− chains. - Abstract: To investigate the dispersion mechanism of sodium hexametaphosphate on kaolinite particles, we simulated the interaction between linear polyphosphate chains and kaolinite Al−OH terminated surface by molecular dynamics, as well as the interaction between the [HPO{sub 4}]{sup 2−} anion and kaolinite Al−OH surface by density functional theory (DFT). The calculated results demonstrate that hexametaphosphate can be adsorbed by the kaolinite Al−OH surface. The oxygen atoms of hexametaphosphate anions may receive many electrons from the Al−OH surface and form hydrogen bonds with the hydrogen atoms of surface hydroxyl groups. Moreover, electrostatic force dominates the interactions between hexametaphosphate anions and kaolinite Al−OH surface. Therefore, after the adsorption of hexametaphosphate on kaolinite Al−OH surface, the kaolinite particles carry more negative charge and the electrostatic repulsion between particles increases. In addition, the adsorption of −[PO{sub 3}]{sub m}− species on the Al−OH surface should be more stable than the adsorption of −[HPO{sub 3}]{sub m}− species.

  15. Interactions between nonlinear spur gear dynamics and surface wear

    Ding, Huali; Kahraman, Ahmet


    In this study, two different dynamic models, a finite elements-based deformable-body model and a simplified discrete model, and a surface wear model are combined to study the interaction between gear surface wear and gear dynamic response. The proposed dynamic gear wear model includes the influence of worn surface profiles on dynamic tooth forces and transmission error as well as the influence of dynamic tooth forces on wear profiles. This paper first introduces the nonlinear dynamic models that include gear backlash and time-varying gear mesh stiffness, and a wear model separately. It presents a comparison to experiments for validation of the dynamic models. The dynamic models are combined with the wear model to study the interaction of surface wear and dynamic behavior in both linear and nonlinear response regimes. At the end, several sets of simulation results are used to demonstrate the two-way relationship between nonlinear gear dynamics and surface wear.

  16. Interaction between Air Bubbles and Superhydrophobic Surfaces in Aqueous Solutions.

    Shi, Chen; Cui, Xin; Zhang, Xurui; Tchoukov, Plamen; Liu, Qingxia; Encinas, Noemi; Paven, Maxime; Geyer, Florian; Vollmer, Doris; Xu, Zhenghe; Butt, Hans-Jürgen; Zeng, Hongbo


    Superhydrophobic surfaces are usually characterized by a high apparent contact angle of water drops in air. Here we analyze the inverse situation: Rather than focusing on water repellency in air, we measure the attractive interaction of air bubbles and superhydrophobic surfaces in water. Forces were measured between microbubbles with radii R of 40-90 μm attached to an atomic force microscope cantilever and submerged superhydrophobic surfaces. In addition, forces between macroscopic bubbles (R = 1.2 mm) at the end of capillaries and superhydrophobic surfaces were measured. As superhydrophobic surfaces we applied soot-templated surfaces, nanofilament surfaces, micropillar arrays with flat top faces, and decorated micropillars. Depending on the specific structure of the superhydrophobic surfaces and the presence and amount of entrapped air, different interactions were observed. Soot-templated surfaces in the Cassie state showed superaerophilic behavior: Once the electrostatic double-layer force and a hydrodynamic repulsion were overcome, bubbles jumped onto the surface and fully merged with the entrapped air. On nanofilaments and micropillar arrays we observed in addition the formation of sessile bubbles with finite contact angles below 90° or the attachment of bubbles, which retained their spherical shape.

  17. Cold Pool and Surface Flux Interactions in Different Environments

    Grant, L. D.; van den Heever, S. C.


    Cold pools play important roles in tropical and midlatitude deep convective initiation and organization through their influence on near-surface kinematic and thermodynamic fields. Because temperature, moisture, and winds are perturbed within cold pools, cold pools can also impact surface sensible and latent heat fluxes. In turn, surface fluxes both within the cold pool and in the environment can modify the characteristics of cold pools and their evolution, with subsequent implications for convective initiation and organization. The two-way interaction between cold pools and surface energy fluxes has not been well studied and is likely to vary according to the environment and surface type. The goal of this study is therefore to investigate the mechanisms by which surface fluxes and cold pools interact in environmental conditions ranging from tropical oceanic to dry continental. This goal will be accomplished using high-resolution (grid spacings as fine as 10 m), idealized, 2D simulations of isolated cold pools; such modeling experiments have proven useful for investigating cold pools and their dynamics in many previous studies. In the proposed experiments, the surface flux formulation, surface type, and environmental conditions will be systematically varied. The impact of surface fluxes on various cold pool characteristics and their evolution, including the buoyancy, maximum vertical velocity, and moisture distribution, will be analyzed and presented. Results suggest that the mechanisms by which surface fluxes and cold pools interact vary substantially with the environment. Additionally, the indirect effects of surface fluxes on turbulent entrainment rates into the cold pool are found to play an important role in cold pool evolution. These results suggest that surface fluxes can impact the timing and manner in which cold pools initiate convection, and that their effects may be important to incorporate into cold pool parameterizations for climate simulations.

  18. Interaction between graphene and SiO2 surface

    Fan, X. F.; W. T. Zheng; Shen, Z. X.; Kuo, Jer-Lai


    With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on {\\alpha}-quartz and cristobalite structures. The single layer graphene can stay stably on SiO2 surface is explained based on the general consideration of configuration structures of SiO2 surface. It is also found that the oxygen defect in SiO2 surface can shift the Fermi level of graphene down which opens out the mechanism of hole-do...

  19. Developing an Empirical Model for Jet-Surface Interaction Noise

    Brown, Clifford A.


    The process of developing an empirical model for jet-surface interaction noise is described and the resulting model evaluated. Jet-surface interaction noise is generated when the high-speed engine exhaust from modern tightly integrated or conventional high-bypass ratio engine aircraft strikes or flows over the airframe surfaces. An empirical model based on an existing experimental database is developed for use in preliminary design system level studies where computation speed and range of configurations is valued over absolute accuracy to select the most promising (or eliminate the worst) possible designs. The model developed assumes that the jet-surface interaction noise spectra can be separated from the jet mixing noise and described as a parabolic function with three coefficients: peak amplitude, spectral width, and peak frequency. These coefficients are fit to functions of surface length and distance from the jet lipline to form a characteristic spectra which is then adjusted for changes in jet velocity and/or observer angle using scaling laws from published theoretical and experimental work. The resulting model is then evaluated for its ability to reproduce the characteristic spectra and then for reproducing spectra measured at other jet velocities and observer angles; successes and limitations are discussed considering the complexity of the jet-surface interaction noise versus the desire for a model that is simple to implement and quick to execute.

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

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


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

  1. Pycortex: an interactive surface visualizer for fMRI

    James Shuang Gao


    Full Text Available Surface visualizations of fMRI provide a comprehensive view of cortical activity. However, surface visualizations are difficult to generate and most common visualization techniques rely on unnecessary interpolation which limits the fidelity of the resulting maps. Furthermore, it is difficult to understand the relationship between flattened cortical surfaces and the underlying 3D anatomy using tools available currently. To address these problems we have developed pycortex, a Python toolbox for interactive surface mapping and visualization. Pycortex exploits the power of modern graphics cards to sample volumetric data on a per-pixel basis, allowing dense and accurate mapping of the voxel grid across the surface. Anatomical, functional and fiduciary information can be projected onto the cortical surface. The surface can be inflated and flattened interactively, aiding interpretation of the correspondence between the anatomical surface and the flattened cortical sheet. The output of pycortex can be viewed using WebGL, a technology compatible with modern web browsers. This allows complex fMRI surface maps to be distributed broadly online without requiring installation of complex software.

  2. A coarse grain model for protein-surface interactions

    Wei, Shuai; Knotts, Thomas A.


    The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

  3. The Character of the Solar Wind, Surface Interactions, and Water

    Farrell, William M.


    We discuss the key characteristics of the proton-rich solar wind and describe how it may interact with the lunar surface. We suggest that solar wind can be both a source and loss of water/OH related volatiles, and review models showing both possibilities. Energy from the Sun in the form of radiation and solar wind plasma are in constant interaction with the lunar surface. As such, there is a solar-lunar energy connection, where solar energy and matter are continually bombarding the lunar surface, acting at the largest scale to erode the surface at 0.2 Angstroms per year via ion sputtering [1]. Figure 1 illustrates this dynamically Sun-Moon system.

  4. Modeling the Interaction between AFM Tips and Pinned Surface Nanobubbles.

    Guo, Zhenjiang; Liu, Yawei; Xiao, Qianxiang; Schönherr, Holger; Zhang, Xianren


    Although the morphology of surface nanobubbles has been studied widely with different AFM modes, AFM images may not reflect the real shapes of the nanobubbles due to AFM tip-nanobubble interactions. In addition, the interplay between surface nanobubble deformation and induced capillary force has not been well understood in this context. In our work we used constraint lattice density functional theory to investigate the interaction between AFM tips and pinned surface nanobubbles systematically, especially concentrating on the effects of tip hydrophilicity and shape. For a hydrophilic tip contacting a nanobubble, its hydrophilic nature facilitates its departure from the bubble surface, displaying a weak and intermediate-range attraction. However, when the tip squeezes the nanobubble during the approach process, the nanobubble shows an elastic effect that prevents the tip from penetrating the bubble, leading to a strong nanobubble deformation and repulsive interactions. On the contrary, a hydrophobic tip can easily pierce the vapor-liquid interface of the nanobubble during the approach process, leading to the disappearance of the repulsive force. In the retraction process, however, the adhesion between the tip and the nanobubble leads to a much stronger lengthening effect on nanobubble deformation and a strong long-range attractive force. The trends of force evolution from our simulations agree qualitatively well with recent experimental AFM observations. This favorable agreement demonstrates that our model catches the main intergradient of tip-nanobubble interactions for pinned surface nanobubbles and may therefore provide important insight into how to design minimally invasive AFM experiments.

  5. Potassium-oxygen interactions on a Ru(001) surface

    Hrbek, J.; Shek, M.L.; Xu, G.Q. (Brookhaven National Lab., Upton, NY (United States)); Sham, T.K. (Univ. of Western Ontario, London, Ontario (Canada))


    The interaction of potassium with oxygen has been examined using synchrotron-based photoemission and NEXAFS, thermal desorption, work function measurements, and isotope exchange. Potassium coverages on Ru(001) surface ranging from monolayer to multilayer were investigated. Oxygen coadsorbed with potassium at 80 K forms a potassium-dioxygen complex, where both peroxide and superoxide ions were identified. The complex has high thermal stability on the Ru(001) surface, decomposing and desorbing at T > 900 K. 52 refs., 14 figs., 2 tabs.

  6. Observation of resonant interactions among surface gravity waves

    Bonnefoy, F; Michel, G; Semin, B; Humbert, T; Aumaître, S; Berhanu, M; Falcon, E


    We experimentally study resonant interactions of oblique surface gravity waves in a large basin. Our results strongly extend previous experimental results performed mainly for perpendicular or collinear wave trains. We generate two oblique waves crossing at an acute angle, while we control their frequency ratio, steepnesses and directions. These mother waves mutually interact and give birth to a resonant wave whose properties (growth rate, resonant response curve and phase locking) are fully characterized. All our experimental results are found in good quantitative agreement with four-wave interaction theory with no fitting parameter. Off-resonance experiments are also reported and the relevant theoretical analysis is conducted and validated.

  7. SGP Cloud and Land Surface Interaction Campaign (CLASIC): Measurement Platforms

    MA Miller; R Avissar; LK Berg; SA Edgerton; ML Fischer; TJ Jackson; B. Kustas; PJ Lamb; G McFarquhar; Q Min; B Schmid; MS Torn; DD Tuner


    The Cloud and Land Surface Interaction Campaign (CLASIC) will be conducted from June 8 to June 30, 2007, at the U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) Climate Research Facility (ACRF) Southern Great Plains (SGP) site. Data will be collected using eight aircraft equipped with a variety of specialized sensors, four specially instrumented surface sites, and two prototype surface radar systems. The architecture of CLASIC includes a high-altitude surveillance aircraft and enhanced vertical thermodynamic and wind profile measurements that will characterize the synoptic scale structure of the clouds and the land surface within the ACRF SGP site. Mesoscale and microscale structures will be sampled with a variety of aircraft, surface, and radar observations. An overview of the measurement platforms that will be used during the CLASIC are described in this report. The coordination of measurements, especially as it relates to aircraft flight plans, will be discussed in the CLASIC Implementation Plan.

  8. Sikorsky interactive graphics surface design/manufacturing system

    Robbins, R.


    An interactive graphics system conceived to be used in the design, analysis, and manufacturing of aircraft components with free form surfaces was described. In addition to the basic surface definition and viewing capabilities inherent in such a system, numerous other features are present: surface editing, automated smoothing of control curves, variable milling patch boundary definitions, surface intersection definition and viewing, automatic creation of true offset surfaces, digitizer and drafting machine interfaces, and cutter path optimization. Documented costs and time savings of better than six to one are being realized with this system. The system was written in FORTRAN and GSP for use on IBM 2250 CRT's in conjunction with an IBM 370/158 computer.

  9. Superparamagnetic bead interactions with functionalized surfaces characterized by an immunomicroarray

    Skottrup, Peter Durand; Hansen, Mikkel Fougt; Moresco, Jacob Lange;


    SiO2 performed better than polyethylene glycol-modified surfaces Two beads, Masterbeads and M-280 beads, were found to give superior results compared with other bead types. Antibody/ antigen interactions, Illustrated by C-reactive protein, were best performed with Masterbeads The results provide...

  10. Surface water and groundwater interaction on a hill island

    Frederiksen, Rasmus Rumph; Rasmussen, Keld Rømer; Christensen, Steen

    – the hill islands – is relatively unknown. This study aims at providing new information about the rainfall-runoff processes in hill island landscapes where surface water and groundwater interaction is expected to have a dominant role and hill-slope processes not. Through stream flow measurements, field...

  11. On the Interaction of Capillary Shapes with Solid Surfaces

    Musterd, M.


    Control over the interaction of droplets with solid surfaces is commonplace in nature. Famous examples are the water-shedding capabilities of the lotus leaf and the water-harvesting skin of certain types of beetles. To date, this type of control remains a challenge in engineering applications. Consi

  12. On the Interaction of Capillary Shapes with Solid Surfaces

    Musterd, M.


    Control over the interaction of droplets with solid surfaces is commonplace in nature. Famous examples are the water-shedding capabilities of the lotus leaf and the water-harvesting skin of certain types of beetles. To date, this type of control remains a challenge in engineering applications.

  13. Plasma flow interaction with ITER divertor related surfaces

    Dojčinović, Ivan P.


    It has been found that the plasma flow generated by quasistationary plasma accelerators can be used for simulation of high energy plasma interaction with different materials of interest for fusion experiments. It is especially important for the studies of the processes such as ELMs (edge localized modes), plasma disruptions and VDEs (vertical displacement events), during which a significant part of the confined hot plasma is lost from the core to the SOL (scrape off layer) enveloping the core region. Experiments using plasma guns have been used to assess erosion from disruptions and ELMs. Namely, in this experiment modification of different targets, like tungsten, molybdenum, CFC and silicon single crystal surface by the action of hydrogen and nitrogen quasistationary compression plasma flow (CPF) generated by magnetoplasma compressor (MPC) has been studied. MPC plasma flow with standard parameters (1 MJ/m2 in 0.1 ms) can be used for simulation of transient peak thermal loads during Type I ELMs and disruptions. Analysis of the targets erosion, brittle destruction, melting processes, and dust formation has been performed. These surface phenomena are results of specific conditions during CPF interaction with target surface. The investigations are related to the fundamental aspects of high energy plasma flow interaction with different material of interest for fusion. One of the purposes is a study of competition between melting and cleavage of treated solid surface. The other is investigation of plasma interaction with first wall and divertor component materials related to the ITER experiment.

  14. Interaction of β-sheet folds with a gold surface.

    Martin Hoefling

    Full Text Available The adsorption of proteins on inorganic surfaces is of fundamental biological importance. Further, biomedical and nanotechnological applications increasingly use interfaces between inorganic material and polypeptides. Yet, the underlying adsorption mechanism of polypeptides on surfaces is not well understood and experimentally difficult to analyze. Therefore, we investigate here the interactions of polypeptides with a gold(111 surface using computational molecular dynamics (MD simulations with a polarizable gold model in explicit water. Our focus in this paper is the investigation of the interaction of polypeptides with β-sheet folds. First, we concentrate on a β-sheet forming model peptide. Second, we investigate the interactions of two domains with high β-sheet content of the biologically important extracellular matrix protein fibronectin (FN. We find that adsorption occurs in a stepwise mechanism both for the model peptide and the protein. The positively charged amino acid Arg facilitates the initial contact formation between protein and gold surface. Our results suggest that an effective gold-binding surface patch is overall uncharged, but contains Arg for contact initiation. The polypeptides do not unfold on the gold surface within the simulation time. However, for the two FN domains, the relative domain-domain orientation changes. The observation of a very fast and strong adsorption indicates that in a biological matrix, no bare gold surfaces will be present. Hence, the bioactivity of gold surfaces (like bare gold nanoparticles will critically depend on the history of particle administration and the proteins present during initial contact between gold and biological material. Further, gold particles may act as seeds for protein aggregation. Structural re-organization and protein aggregation are potentially of immunological importance.

  15. Water-clay surface interaction: A neutron scattering study

    Sobolev, O., E-mail: [LGIT, University of Grenoble and CNRS, BP 53-38041 Grenoble (France); Favre Buivin, F. [HES-SO Fribourg, Bd de Perolles 80-CP 32, CH-1705 Fribourg (Switzerland); Kemner, E.; Russina, M. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Glienicker Strasse 100, D-14109 Berlin (Germany); Beuneu, B. [Laboratoire Leon Brillouin, C.E. Saclay, 91191 Gif sur Yvette (France); Cuello, G.J. [Institut Laue Langevin and Ikerbasque, 6, rue Jules Horowitz, BP 156, 38042 Grenoble, Cedex 9 (France); Charlet, L. [LGIT, University of Grenoble and CNRS, BP 53-38041 Grenoble (France)


    Graphical abstract: Interaction between water molecules and internal clay surfaces was studied by means of neutron diffraction and quasielastic neutron scattering. A hydrophobic cation, TMA{sup +} was used to reduce hydration of interlayer cations. - Abstract: The aim of this study was to investigate interaction between water molecules and internal clay surfaces by means of neutron diffraction and quasielastic neutron scattering. A hydrophobic cation, TMA{sup +} (NC{sub 4}H{sub 12}), was used to saturate the interlayer space of nontronite NAu-1 in order to reduce hydration of interlayer cations that could hinder the effects related to the clay-water interactions. The water content was low in order to reduce hydrogen bonding between water molecules. It was found that water molecules form strong hydrogen bonds with surface oxygen atoms of nontronite. The diffusion activation energy value E{sub a} = 29 {+-} 3 kJ/mol was obtained for water molecules hydrating the clay surface. These results confirm the assumption that surfaces of smectite clays with tetrahedral substitutions are hydrophilic.

  16. Cluster-surface interaction: from soft landing to implantation

    Popok, Vladimir; Barke, Ingo; Campbell, Eleanor E.B.


    The current paper presents a state-of-the-art review in the field of interaction of atomic and molecular clusters with solids. We do not attempt to overview the entire broad field but rather concentrate on impact phenomena: how the physics of the cluster-surface interaction depends on the kinetic...... energy and what effects are induced under different energetic regimes. The review starts with an introduction to the field and a short history of cluster beam development. Then fundamental physical aspects of cluster formation and the most common methods for the production of cluster beams are overviewed....... For cluster-surface interactions, one of the important scenarios is the low-energy regime where the kinetic energy per atom of the accelerated cluster stays well below the binding (cohesive) energy of the cluster constituents. This case is often called soft landing: the deposition typically does not induce...

  17. Interactions and self assembly of two heterogeneously charged surfaces

    Brewster, Robert; Pincus, Philip; Safran, Samuel


    Recent experiments^1,2 have measured attractive interactions between two surfaces that each bear two molecular species with opposite charge. Theoretical considerations predict equilibrium finite-sized domains of each species, consistent with experiment. These domains, whose observed sizes are typically tens of nanometers, are the result of a balance between the line tension, which prefers macroscopic separation, and the electrostatics, which prefers mixing. Additionally, two such surfaces show a long range attraction. We present a theoretical model that predicts the domain size, phase behavior and forces for two such interacting surfaces. * * (1) E. E. Meyer, Q. Lin, T. Hassenkam, E. Oroudjev, J. N. Israelachvili PNAS 102, 6839 (2005). * (2) S. Perkin, N. Kampf, J. Klein, Phys. Rev. Lett. 96, 038301 (2006).

  18. The interaction of NH 3 with ordered Pt surfaces

    Baetzold, R. C.; Apai, G.; Shustorovich, E.


    The interaction of ammonia with ordered Pt surface was studies by means of surface core-level photoemission and tight-binding-type calculations. Clean Pt surfaces have distinguishable surface and bulk components of the 4f 7/2 core level. The 4f 7/2 surface component is shifted to lower binding energy (-0.32 eV) than the bulk on the clean (111) surface, but in the presence of ammonia the surface peak is shifted to positive binding energy (0.7 eV). This result is unexpected, since it indicates a depletion of d-electron density on Pt atoms attached to NH 3, in contrast to common assumptions of NH 3 as a net donor. Thin-film calculations show this depletion in the form of rehybridization of sp with d electrons on the Pt atom. The mixing of p z orbitals with the d band leads to a dipole moment perpendicular to the surface, which in addition to the static dipole of ammonia is also a major factor in the decrease in work function upon chemisorption.

  19. The initial interactions of oxygen with polycrystalline titanium surfaces

    Azoulay, A.; Shamir, N.; Fromm, E.; Mintz, M. H.


    The interactions of gaseous oxygen and different types of polycrystalline titanium surfaces were studied at room temperature within the exposure range of 0-1000 L. Combined measurements utilizing direct recoils spectrometry (DRS), Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and work function variations enabled the distinction between processes occurring on the topmost atomic layer and those associated with subsurface incorporation of oxygen. Also, the different chemical forms (oxidation states) developing during the exposure course were identified. The results were compared for three types of surfaces, each prepared by a different cleaning procedure. It has been concluded that: (i) Oxygen initially accumulates on the topmost atomic layer, regardless of the type of the studied surface. No preferred subsurface occupation has been observed. (ii) The kinetics of initial accumulation (up to a complete surface coverage) are similar for all the different types of surfaces. (iii) Mixtures of different oxidation states of titanium (0, +2, +3, +4) are present during the whole course of exposure. Qualitatively, increasing proportions of the higher valence states are displayed for higher oxygen exposures. However, the quantitative estimates of their relative amounts indicate a strong dependence on the type of surface, with preferred high oxidation (+4) states obtained for high temperature annealed samples (as compared with room temperature sputtered surfaces). (iv) Topmost oxygen atoms which terminate the oxides surfaces are less negatively charged than the underlying (i.e., subsurface) "oxidic" atoms. These results may account for some of the controversies presented in the literature.

  20. Surface charge features of kaolinite particles and their interactions

    Gupta, Vishal

    Kaolinite is both a blessing and a curse. As an important industrial mineral commodity, kaolinite clays are extensively used in the paper, ceramic, paint, plastic and rubber industries. In all these applications the wettability, aggregation, dispersion, flotation and thickening of kaolinite particles are affected by its crystal structure and surface properties. It is therefore the objective of this research to investigate selected physical and surface chemical properties of kaolinite, specifically the surface charge of kaolinite particles. A pool of advanced analytical techniques such as XRD, XRF, SEM, AFM, FTIR and ISS were utilized to investigate the morphological and surface chemistry features of kaolinite. Surface force measurements revealed that the silica tetrahedral face of kaolinite is negatively charged at pH>4, whereas the alumina octahedral face of kaolinite is positively charged at pH8. Based on electrophoresis measurements, the apparent iso-electric point for kaolinite particles was determined to be less than pH 3. In contrast, the point of zero charge was determined to be pH 4.5 by titration techniques, which corresponds to the iso-electric point of between pH 4 and 5 as determined by surface force measurements. Results from kaolinite particle interactions indicate that the silica face--alumina face interaction is dominant for kaolinite particle aggregation at low and intermediate pH values, which explains the maximum shear yield stress at pH 5-5.5. Lattice resolution images reveal the hexagonal lattice structure of these two face surfaces of kaolinite. Analysis of the silica face of kaolinite showed that the center of the hexagonal ring of oxygen atoms is vacant, whereas the alumina face showed that the hexagonal surface lattice ring of hydroxyls surround another hydroxyl in the center of the ring. High resolution transmission electron microscopy investigation of kaolinite has indicated that kaolinite is indeed composed of silica/alumina bilayers

  1. Interactions of Candida albicans with host epithelial surfaces

    David W. Williams


    Full Text Available Candida albicans is an opportunistic, fungal pathogen of humans that frequently causes superficial infections of oral and vaginal mucosal surfaces of debilitated and susceptible individuals. The organism is however, commonly encountered as a commensal in healthy individuals where it is a component of the normal microflora. The key determinant in the type of relationship that Candida has with its host is how it interacts with the epithelial surface it colonises. A delicate balance clearly exists between the potentially damaging effects of Candida virulence factors and the nature of the immune response elicited by the host. Frequently, it is changes in host factors that lead to Candida seemingly changing from a commensal to pathogenic existence. However, given the often reported heterogeneity in morphological and biochemical factors that exist between Candida species and indeed strains of C. albicans, it may also be the fact that colonising strains differ in the way they exploit resources to allow persistence at mucosal surfaces and as a consequence this too may affect the way Candida interacts with epithelial cells. The aim of this review is to provide an overview of some of the possible interactions that may occur between C. albicans and host epithelial surfaces that may in turn dictate whether Candida removal, its commensal persistence or infection follows.

  2. Surface interactions involved in flashover with high density electronegative gases.

    Hodge, Keith Conquest; Warne, Larry Kevin; Jorgenson, Roy Eberhardt; Wallace, Zachariah Red; Lehr, Jane Marie


    This report examines the interactions involved with flashover along a surface in high density electronegative gases. The focus is on fast ionization processes rather than the later time ionic drift or thermalization of the discharge. A kinetic simulation of the gas and surface is used to examine electron multiplication and includes gas collision, excitation and ionization, and attachment processes, gas photoionization and surface photoemission processes, as well as surface attachment. These rates are then used in a 1.5D fluid ionization wave (streamer) model to study streamer propagation with and without the surface in air and in SF6. The 1.5D model therefore includes rates for all these processes. To get a better estimate for the behavior of the radius we have studied radial expansion of the streamer in air and in SF6. The focus of the modeling is on voltage and field level changes (with and without a surface) rather than secondary effects, such as, velocities or changes in discharge path. An experiment has been set up to carry out measurements of threshold voltages, streamer velocities, and other discharge characteristics. This setup includes both electrical and photographic diagnostics (streak and framing cameras). We have observed little change in critical field levels (where avalanche multiplication sets in) in the gas alone versus with the surface. Comparisons between model calculations and experimental measurements are in agreement with this. We have examined streamer sustaining fields (field which maintains ionization wave propagation) in the gas and on the surface. Agreement of the gas levels with available literature is good and agreement between experiment and calculation is good also. Model calculations do not indicate much difference between the gas alone versus the surface levels. Experiments have identified differences in velocity between streamers on the surface and in the gas alone (the surface values being larger).

  3. Influence of Solvent in Controlling Peptide-Surface Interactions.

    Cannon, Daniel A; Ashkenasy, Nurit; Tuttle, Tell


    Protein binding to surfaces is an important phenomenon in biology and in modern technological applications. Extensive experimental and theoretical research has been focused in recent years on revealing the factors that govern binding affinity to surfaces. Theoretical studies mainly focus on examining the contribution of the individual amino acids or, alternatively, the binding potential energies of the full peptide, which are unable to capture entropic contributions and neglect the dynamic nature of the system. We present here a methodology that involves the combination of nonequilibrium dynamics simulations with strategic mutation of polar residues to reveal the different factors governing the binding free energy of a peptide to a surface. Using a gold-binding peptide as an example, we show that relative binding free energies are a consequence of the balance between strong interactions of the peptide with the surface and the ability for the bulk solvent to stabilize the peptide.

  4. Interaction of atomic oxygen with a graphite surface

    Mateljevic, Natasa

    This project was a part of the Multi University Research Initiative (MURI) Center for Materials Chemistry in the Space Environment which seeks to develop a quantitative and predictive understanding of how materials degrade or become passivated in the space environment. This is a critical research area for the Department of Defense (DoD) and National Aeronautics and Space Administration (NASA) given the large and increasing dependence on satellites and manned spacecrafts that reside in, or pass through, the low-Earth orbit (LEO) space environment. In this work, we completed three separate projects. First, we carried out ab initio electronic structure studies of the interaction of oxygen atoms with graphite surfaces. The (O3 P) ground state of oxygen interacts weakly with the graphite surface while the excited (O1D) state interacts more strongly with a binding energy sufficient for a high coverage of oxygen to be maintained on the surface. Thus, it requires a transition from O(3P) to O(1D) in order for oxygen to strongly bind. Since graphite is a semi-metal, it requires a vanishingly small energy to remove an electron of up spin from just below the Fermi level, and replace it with a down spin electron just above the Fermi level; spin-orbit interaction is not required to switch the state of the oxygen atom. We have examined this complexity for the first time and developed guidelines for properly describing chemical reactivity on graphite surfaces. The second project is a kinetic Monte Carlo study of the erosion of graphite by energetic oxygen atoms in LEO and in the laboratory. These simulations, in conjunction with experiments by our MURI collaborators, reveal new insights about reaction pathways. Finally, we have developed a new model for accommodation of energy and momentum in collisions of gases with highly corrugated surfaces. This model promises to be valuable in simulating frictional heating and drag of objects moving through the atmosphere.

  5. Characterization of the interaction between AFM tips and surface nanobubbles.

    Walczyk, Wiktoria; Schönherr, Holger


    While the presence of gaseous enclosures observed at various solid-water interfaces, the so-called "surface nanobubles", has been confirmed by many groups in recent years, their formation, properties, and stability have not been convincingly and exhaustively explained. Here we report on an atomic force microscopy (AFM) study of argon nanobubbles on highly oriented pyrolitic graphite (HOPG) in water to elucidate the properties of nanobubble surfaces and the mechanism of AFM tip-nanobubble interaction. In particular, the deformation of the nanobubble-water interface by the AFM tip and the question whether the AFM tip penetrates the nanobubble during scanning were addressed by this combined intermittent contact (tapping) mode and force volume AFM study. We found that the stiffness of nanobubbles was smaller than the cantilever spring constant and comparable with the surface tension of water. The interaction with the AFM tip resulted in severe quasi-linear deformation of the bubbles; however, in the case of tip-bubble attraction, the interface deformed toward the tip. We tested two models of tip-bubble interaction, namely, the capillary force and the dynamic interaction model, and found, depending on the tip properties, good agreement with experimental data. The results showed that the tip-bubble interaction strength and the magnitude of the bubble deformation depend strongly on tip and bubble geometry and on tip and substrate material, and are very sensitive to the presence of contaminations that alter the interfacial tension. In particular, nanobubbles interacted differently with hydrophilic and hydrophobic AFM tips, which resulted in qualitatively and quantitatively different force curves measured on the bubbles in the experiments. To minimize bubble deformation and obtain reliable AFM results, nanobubbles must be measured with a sharp hydrophilic tip and with a cantilever having a very low spring constant in a contamination-free system.




    The interaction of laminar wakes with free-surface waves generated by a moving body beneath the surface of an incompressible viscous fluid of infinite depth was investigated analytically.The analysis was based on the steady Oseen equations for disturbed flows.The kinematic and dynamic boundary conditions were linearized for the small-amplitude free-surface waves.The effect of the moving body was mathematically modeled as an Oseenlet.The disturbed flow was regarded as the sum of an unbounded singular Oseen flow which represents the effect of the viscous wake and a bounded regular Oseen flow which represents the influence of the free surface.The exact solution for the free-surface waves was obtained by the method of integral transforms.The asymptotic representation with additive corrections for the free-surface waves was derived by means of Lighthill's two-stage scheme.The symmetric solution obtained shows that the amplitudes of the free-surface waves are exponentially damped by the presences of viscosity and submergence depth.

  7. Biological Surface Adsorption Index of Nanomaterials: Modelling Surface Interactions of Nanomaterials with Biomolecules.

    Chen, Ran; Riviere, Jim E


    Quantitative analysis of the interactions between nanomaterials and their surrounding environment is crucial for safety evaluation in the application of nanotechnology as well as its development and standardization. In this chapter, we demonstrate the importance of the adsorption of surrounding molecules onto the surface of nanomaterials by forming biocorona and thus impact the bio-identity and fate of those materials. We illustrate the key factors including various physical forces in determining the interaction happening at bio-nano interfaces. We further discuss the mathematical endeavors in explaining and predicting the adsorption phenomena, and propose a new statistics-based surface adsorption model, the Biological Surface Adsorption Index (BSAI), to quantitatively analyze the interaction profile of surface adsorption of a large group of small organic molecules onto nanomaterials with varying surface physicochemical properties, first employing five descriptors representing the surface energy profile of the nanomaterials, then further incorporating traditional semi-empirical adsorption models to address concentration effects of solutes. These Advancements in surface adsorption modelling showed a promising development in the application of quantitative predictive models in biological applications, nanomedicine, and environmental safety assessment of nanomaterials.

  8. Interaction of Hg Atom with Bare Si(111) Surface

    LIU Yong-Jun; LIU Ying


    To evaluate the interaction between Hg atom and bare Si(111) surface, three types of silicon cluster models of Si4H7, Si7H10 and Si16H20 together with their Hg complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies for Hg atom on different adsorption sites indicate that: 1) the binding energies at different adsorption sites are small (ranging from ~3 to 8 kJ/mol dependent on the adsorption sites), suggesting a weak interaction between Hg atom and silicon surface; 2) the most favorable adsorption site is the on top (T) site. By analyzing their natural bonding orbitals, the possible reason of this difference is suggested.

  9. Ciliary contact interactions dominate surface scattering of swimming eukaryotes

    Kantsler, Vasily; Polin, Marco; Goldstein, Raymond E


    Interactions between swimming cells and surfaces are essential to many microbiological processes, from bacterial biofilm formation to human fertilization. However, in spite of their fundamental importance, relatively little is known about the physical mechanisms that govern the scattering of flagellated or ciliated cells from solid surfaces. A more detailed understanding of these interactions promises not only new biological insights into structure and dynamics of flagella and cilia, but may also lead to new microfluidic techniques for controlling cell motility and microbial locomotion, with potential applications ranging from diagnostic tools to therapeutic protein synthesis and photosynthetic biofuel production. Due to fundamental differences in physiology and swimming strategies, it is an open question whether microfluidic transport and rectification schemes that have recently been demonstrated for pusher-type microswimmers such as bacteria and sperm cells, can be transferred to puller-type algae and other...

  10. Interactions between endothelial progenitor cells (EPC) and titanium implant surfaces.

    Ziebart, Thomas; Schnell, Anne; Walter, Christian; Kämmerer, Peer W; Pabst, Andreas; Lehmann, Karl M; Ziebart, Johanna; Klein, Marc O; Al-Nawas, Bilal


    Endothelial cells play an important role in peri-implant angiogenesis during early bone formation. Therefore, interactions between endothelial progenitor cells (EPCs) and titanium dental implant surfaces are of crucial interest. The aim of our in vitro study was to investigate the reactions of EPCs in contact with different commercially available implant surfaces. EPCs from buffy coats were isolated by Ficoll density gradient separation. After cell differentiation, EPC were cultured for a period of 7 days on different titanium surfaces. The test surfaces varied in roughness and hydrophilicity: acid-etched (A), sand-blasted-blasted and acid-etched (SLA), hydrophilic A (modA), and hydrophilic SLA (modSLA). Plastic and fibronectin-coated plastic surfaces served as controls. Cell numbers and morphology were analyzed by confocal laser scanning microscopy. Secretion of vascular endothelial growth factor (VEGF)-A was measured by enzyme-linked immunosorbent assay and expressions of iNOS and eNOS were investigated by real-time polymerase chain reaction. Cell numbers were higher in the control groups compared to the cells of titanium surfaces. Initially, hydrophilic titanium surfaces (modA and modSLA) showed lower cell numbers than hydrophobic surfaces (A and SLA). After 7 days smoother surfaces (A and modA) showed increased cell numbers compared to rougher surfaces (SLA and modSLA). Cell morphology of A, modA, and control surfaces was characterized by a multitude of pseudopodia and planar cell soma architecture. SLA and modSLA promoted small and plump cell soma with little quantity of pseudopodia. The lowest VEGF level was measured on A, the highest on modSLA. The highest eNOS and iNOS expressions were found on modA surfaces. The results of this study demonstrate that biological behaviors of EPCs can be influenced by different surfaces. The modSLA surface promotes an undifferentiated phenotype of EPCs that has the ability to secrete growth factors in great quantities. In

  11. Factors Affecting Peptide Interactions with Surface-Bound Microgels


    Effects of electrostatics and peptide size on peptide interactions with surface-bound microgels were investigated with ellipsometry, confocal microscopy, and atomic force microscopy (AFM). Results show that binding of cationic poly-L-lysine (pLys) to anionic, covalently immobilized, poly(ethyl acrylate-co-methacrylic acid) microgels increased with increasing peptide net charge and microgel charge density. Furthermore, peptide release was facilitated by decreasing either microgel or peptide ch...

  12. Engineered Aptamers to Probe Molecular Interactions on the Cell Surface.

    Batool, Sana; Bhandari, Sanam; George, Shanell; Okeoma, Precious; Van, Nabeela; Zümrüt, Hazan E; Mallikaratchy, Prabodhika


    Significant progress has been made in understanding the nature of molecular interactions on the cell membrane. To decipher such interactions, molecular scaffolds can be engineered as a tool to modulate these events as they occur on the cell membrane. To guarantee reliability, scaffolds that function as modulators of cell membrane events must be coupled to a targeting moiety with superior chemical versatility. In this regard, nucleic acid aptamers are a suitable class of targeting moieties. Aptamers are inherently chemical in nature, allowing extensive site-specific chemical modification to engineer sensing molecules. Aptamers can be easily selected using a simple laboratory-based in vitro evolution method enabling the design and development of aptamer-based functional molecular scaffolds against wide range of cell surface molecules. This article reviews the application of aptamers as monitors and modulators of molecular interactions on the mammalian cell surface with the aim of increasing our understanding of cell-surface receptor response to external stimuli. The information gained from these types of studies could eventually prove useful in engineering improved medical diagnostics and therapeutics.

  13. Protein-surface interactions on stimuli-responsive polymeric biomaterials.

    Cross, Michael C; Toomey, Ryan G; Gallant, Nathan D


    Responsive surfaces: a review of the dependence of protein adsorption on the reversible volume phase transition in stimuli-responsive polymers. Specifically addressed are a widely studied subset: thermoresponsive polymers. Findings are also generalizable to other materials which undergo a similarly reversible volume phase transition. As of 2015, over 100,000 articles have been published on stimuli-responsive polymers and many more on protein-biomaterial interactions. Significantly, fewer than 100 of these have focused specifically on protein interactions with stimuli-responsive polymers. These report a clear trend of increased protein adsorption in the collapsed state compared to the swollen state. This control over protein interactions makes stimuli-responsive polymers highly useful in biomedical applications such as wound repair scaffolds, on-demand drug delivery, and antifouling surfaces. Outstanding questions are whether the protein adsorption is reversible with the volume phase transition and whether there is a time-dependence. A clear understanding of protein interactions with stimuli-responsive polymers will advance theoretical models, experimental results, and biomedical applications.

  14. The interactions of atmospheric cosmogenic radionuclides with spacecraft surfaces

    Gregory, John C.; Fishman, G. J.; Harmon, A.; Parnell, T. A.; Herzog, G.; Klein, J.; Jull, A. J. T.


    The discovery of the cosmogenic radionuclide Be-7 on the front surface of the Long Duration Exposure Facility (LDEF) has opened new opportunities to study several unexplored regions of space science. The experiments have shown that the Be-7 found was concentrated in a thin surface layer of spacecraft material. The only reasonable source of the isotope is the atmosphere through which the spacecraft passed. It is expected that the uptake of Be in such circumstances will depend on the chemical form of the Be and the chemical nature of the substrate. It was found that the observed concentration of Be-7 does differ between metal surfaces and organic surfaces such as PTFE (Teflon). It is noted however, that (1) organic surfaces are etched by the atomic oxygen found under these orbital conditions, and (2) the relative velocity of the species is 8 km/s relative to the surface and the interaction chemistry and physics may differ from the norm. Be-7 is formed by disintegration of O and N nuclei under cosmic ray proton bombardment. Many other isotopes are produced by cosmic ray reactions, and some of these are suited to measurement by the extremely sensitive methods of accelerator mass spectrometry.

  15. Multiple photon excited SF6 interaction with silicon surfaces

    Chuang, T. J.


    Infrared laser induced SF6-silicon interactions have been studied and the surface reaction yields have been determined as a function of the laser frequency, the laser intensity, and the gas pressure in both perpendicular and parallel beam incidences on the solid surfaces. The results clearly show that vibrationally excited SF6 molecules promoted by CO2 laser pulses are very reactive to silicon, particularly when the solid is simultaneously exposed to the intense ir radiation. The laser excitation of the Si substrate alone cannot cause the heterogeneous reaction to occur. The present gas-solid system thus provides an example which clearly establishes the direct correlation between surface reactivity and vibrational activation. Additional experimental measurements also demonstrate that the thermal fluorine atoms generated by SF6 multiple photon dissociation at high laser intensities can react with silicon to form volatile product. The study thus provides further insight into the silicon-fluorine reaction dynamics.

  16. Including Finite Surface Span Effects in Empirical Jet-Surface Interaction Noise Models

    Brown, Clifford A.


    The effect of finite span on the jet-surface interaction noise source and the jet mixing noise shielding and reflection effects is considered using recently acquired experimental data. First, the experimental setup and resulting data are presented with particular attention to the role of surface span on far-field noise. These effects are then included in existing empirical models that have previously assumed that all surfaces are semi-infinite. This extended abstract briefly describes the experimental setup and data leaving the empirical modeling aspects for the final paper.

  17. Molecular spin on surface: From strong correlation to dispersion interactions

    Zhang, Yachao


    A reliable prediction of magnetic properties of surface-supported molecules containing 3d/4f spin carriers has challenged the electronic structure theory for decades. Here we tackle this problem with Hubbard-U corrected van der Waals density functional (vdW-DF), incorporating strong correlation effects of the localized electrons and dispersion interactions involved in the molecule-surface binding. By fitting the spin state energetics of a series of Fe(ii) compounds with varying ligand field strength, we find that the optimal U value for vdW-DF is much smaller than that for the local density approximation (LDA) while quite similar to that for the generalized gradient approximation (GGA). We show that although vdW-DF+U overestimates largely the metal-ligand bond distance, the predicted adiabatic high-spin-low-spin energy splitting ΔEHL is only slightly changed with respect to that obtained using the LDA+U geometries consistent with experiment. Then we use Cu(111)-supported metallocene (M(C5H5)2, M = Fe, and Co) as a prototype example to explore the effects of the molecule-surface interactions. We show that the non-local dispersion interactions, poorly described by LDA and GGA while reasonably captured by vdW-DF, are critical for reproducing ΔEHL at large molecule-surface distances. Besides, we find that ΔEHL is decreased by the molecule-metal contact, which is shown to weaken the local ligand field around the magnetic center.

  18. Foreword: In situ gas surface interactions: approaching realistic conditions

    Lundgren, Edvin; Over, Herbert


    This special issue is devoted to the application of in situ surface-sensitive techniques in the elucidation of catalysed reactions at (model) catalyst surfaces. Both reaction intermediates and the nature of the catalytically active phase are the targets of these investigations. In situ surface science techniques are also used to study the interaction of water with surfaces under realistic conditions. Since 80% of all technical chemicals are manufactured by utilizing (heterogeneous) catalysis, scientific understanding and technological development of catalysis are of central practical importance in modern society [1]. Heterogeneously catalysed reactions take place at the gas/solid interface. Therefore one of the major topics in surface chemistry and physics is closely related to heterogeneous catalysis, with the aim of developing novel catalysts and to improve catalysts' performances on the basis of atomic scale based knowledge. Despite the economical and environmental rewards—if such a goal is achieved—and despite 40 years of intensive research, practical catalysis is still safely in a black box: the reactivity and selectivity of a catalyst are commercially still optimized on a trial and error basis, applying the high throughput screening approach. The reason for this discrepancy between ambition and reality lies in the inherent complexity of the catalytic system, consisting of the working catalyst and the interaction of the catalyst with the reactant mixture. Practical (solid) catalysts consist of metal or oxide nanoparticles which are dispersed and stabilized on a support and which may be promoted by means of additives. These particles catalyse a reaction in pressures as high as 100 bar. Practical catalysis is in general considered to be far too complex for gaining atomic-scale understanding of the mechanism of the catalysed reaction of an industrial catalyst during its operation. Therefore it has been necessary to introduce idealization and simplification of

  19. Interaction between Palladium Nanoparticles and Surface-Modified Carbon Nanotubes: Role of Surface Functionalities

    Zhang, Bingsen; Shao, Lidong; Zhang, Wei;


    It is crucial to accurately describe the interaction between the surface functionality and the supported metal catalyst because it directly determines the activity and selectivity of a catalytic reaction. It is, however, challenging with a metal-carbon catalytic system owing to the ultrafine feat...

  20. Surface modification of hydrophobic polymers for improvement of endothelial cell-surface interactions

    Dekker, A.; Reitsma, K.; Beugeling, T.; Bantjes, A.; Feijen, J.; Kirkpatrick, C.J.; Aken, van W.G.


    The aim of this study is to improve the interaction of endothelial cells with polymers used in vascular prostheses. Polytetrafluoroethylene (PTFE; Teflon) films were treated by means of nitrogen and oxygen plasmas. Depending on the plasma exposure time, modified PTFE surfaces showed water-contact an

  1. Groundwater surface water interaction study using natural isotopes tracer

    Yoon, Yoon Yeol; Kim, Yong Chul; Cho, Soo Young; Lee, Kil Yong


    Tritium and stable isotopes are a component of the water molecule, they are the most conservative tracer for groundwater study. And also, radon is natural radioactive nuclide and well dissolved in groundwater. Therefore, these isotopes are used natural tracer for the study of surface water and groundwater interaction of water curtain greenhouse area. The study area used groundwater as a water curtain for warming tool of greenhouse during the winter, and is associated with issues of groundwater shortage while being subject to groundwater-river water interaction. During the winter time, these interactions were studied by using Rn-222, stable isotopes and H-3. These interaction was monitored in multi depth well and linear direction well of groundwater flow. And dam effect was also compared. Samples were collected monthly from October 2013 to April 2014. Radon and tritium were analyzed using Quantulus low background liquid scintillation counter and stable isotopes were analyzed using an IRIS (Isotope Ratio Infrared Spectroscopy ; L2120-i, Picarro). During the winter time, radon concentration was varied from 0.07 Bq/L to 8.9 Bq/L and different interaction was showed between dam. Surface water intrusion was severe at February and restored April when greenhouse warming was ended. The stable isotope results showed different trend with depth and ranged from -9.16 ‰ to -7.24 ‰ for δ 18O value, while the δD value was ranged from -57.86 ‰ to -50.98 ‰. The groundwater age as dated by H-3 was ranged 0.23 Bq/L - 0.59 Bq/L with an average value of 0.37 Bq/L.

  2. Investigation of gas surface interactions at self-assembled silicon surfaces acting as gas sensors

    Narducci, Dario; Bernardinello, Patrizia; Oldani, Matteo


    This paper reports the results of an investigation aimed at using self-assembled monolayers to modify the supramolecular interactions between Si surfaces and gaseous molecules. The specific goal is that of employing molecularly imprinted silicon surfaces to develop a new class of chemical sensors capable to detect species with enhanced selectivity. Single-crystal p-type (0 0 1) silicon has been modified by grafting organic molecules onto its surface by using wet chemistry synthetic methods. Silicon has been activated toward nucleophilic attack by brominating its surface using a modified version of the purple etch, and aromatic fragments have been bonded through the formation of direct Si-C bonds onto it using Grignard reagents or lithium aryl species. Formation of self-assembled monolayers (SAMs) was verified by using vibrational spectroscopy. Porous metal-SAM-Si diodes have been successfully tested as resistive chemical sensors toward NO x, SO x, CO, NH 3 and methane. Current-voltage characteristics measured at different gas compositions showed that the mechanism of surface electron density modulation involves a modification of the junction barrier height upon gas adsorption. Quantum-mechanical simulations of the interaction mechanism were carried out using different computational methods to support such an interaction mechanism. The results obtained appear to open up new relevant applications of the SAM techniques in the area of gas sensing.

  3. Microbe-surface interactions in biofouling and biocorrosion processes.

    Beech, Iwona B; Sunner, Jan A; Hiraoka, Kenzo


    The presence of microorganisms on material surfaces can have a profound effect on materials performance. Surface-associated microbial growth, i.e. a biofilm, is known to instigate biofouling. The presence of biofilms may promote interfacial physico-chemical reactions that are not favored under abiotic conditions. In the case of metallic materials, undesirable changes in material properties due to a biofilm (or a biofouling layer) are referred to as biocorrosion or microbially influenced corrosion (MIC). Biofouling and biocorrosion occur in aquatic and terrestrial habitats varying in nutrient content, temperature, pressure and pH. Interfacial chemistry in such systems reflects a wide variety of physiological activities carried out by diverse microbial populations thriving within biofilms. Biocorrosion can be viewed as a consequence of coupled biological and abiotic electron-transfer reactions, i.e. redox reactions of metals, enabled by microbial ecology. Microbially produced extracellular polymeric substances (EPS), which comprise different macromolecules, mediate initial cell adhesion to the material surface and constitute a biofilm matrix. Despite their unquestionable importance in biofilm development, the extent to which EPS contribute to biocorrosion is not well-understood. This review offers a current perspective on material/microbe interactions pertinent to biocorrosion and biofouling, with EPS as a focal point, while emphasizing the role atomic force spectroscopy and mass spectrometry techniques can play in elucidating such interactions.

  4. Radiation Environment and Surface Radiolytic Interactions at Mimas

    Cooper, J. F.; Sittler, E. C.; Lipatov, A. S.; Sturner, S. J.; Paranicas, C.; Cooper, P. D.


    Saturn's innermost principal moon Mimas shares the distinction with Europa at Jupiter of being the most irradiated icy moon in its respective planetary system, although the energetic electron energy flux at Mimas is forty times smaller than at Europa. High energy (> 10 MeV) proton fluxes are low in this moon's orbital corridor, likely since slowly diffusing protons from the weak but steady source of cosmic ray albedo neutron decay (CRAND) cannot accumulate without impacting the moon surface. Lower energy proton fluxes are also evidently suppressed in this orbital region. Plasma ion and electron fluxes are also low apparently due to cooling by interaction with E-ring dust and neutral gas from Enceladus. Due to energy-dependent effects of longitudinal gradient-curvature drift for the electrons, the trailing hemisphere is mainly irradiated by electrons at energies below 1 MeV that drift relative to Mimas in the prograde direction of orbital motion around Saturn, while higher energy electrons primarily impact the leading hemisphere. Plasma ions in the inner magnetosphere of Saturn are mainly pickup ions forming from the dissociation products of Enceladus plume water molecules, additionally including some contribution from photosputtering of the main rings, and do not introduce new elemental materials at Mimas via surface implantation from the corotating plasma. Thus the primary interaction at the surface is radiolytic chemistry induced in pure water ice by relatively deep penetration of the energetic electrons to millimeter and greater depths, as compared to the micron depths impacted by the corotating plasma ions. If surface erosion by sputtering from relatively low fluxes of the plasma and more energetic ions is indeed ineffective, then molecular products (OH, H2O2, 02, 03) of the radiolytic interactions may accumulate in the meters-deep impact regolith of the surface ices. An effect of regolith trapped gas accumulation could be to increase porosity and reduce

  5. Interaction of stress and phase transformations during thermochemical surface engineering

    Jespersen, Freja Nygaard

    Low temperature nitriding of austenitic stainless steel causes a surface zone of expanded austenite, which improves the wear resistance of the stainless steel while preserving the stainless behavior. During nitriding huge residual stresses are introduced in the treated zone, arising from the volume...... expansion that accompanies the dissolution of high nitrogen contents in expanded austenite. An intriguing phenomenon during low-temperature nitriding, is that the residual stresses evoked by dissolution of nitrogen in the solid state, affect the thermodynamics and the diffusion kinetics of nitrogen...... dissolution. The present project is devoted to understanding the mutual interaction of stresses and phase transformations during thermochemical surface engineering by combining numerical modelling with experimental materials science. The modelling was done by combining solid mechanics with thermodynamics...

  6. Seasonal variation of surface fluxes and atmospheric interaction in Istanbul

    Aslan, Z.; Topcu, S. [Istanbul Technical Univ. (Turkey)


    A central objective of micrometeorological research is to establish fluxes from a knowledge of the mean temperature, humidity and wind speed profiles. The effect of time and spatial variations of surface heat and momentum fluxes is studied for various geographic regions. These analysis show the principal boundary conditions for micro and meso-scale analysis, air-sea interactions, weather forecasting air pollution, agrometeorology and climate changing models. The fluxes of heat and momentum can be obtained from observed profiles of wind speed and temperature using the similarity relations for the atmospheric surface layer. In recent years, harmonic analysis is a particularly useful tool in studying annual patterns of some meteorological parameters at the field of micrometeorological studies.

  7. Charged group surface accessibility determines micelleplexes formation and cellular interaction

    Zhang, Yu; Liu, Yang; Sen, Soumyo; Král, Petr; Gemeinhart, Richard A.


    Micelleplexes are a class of nucleic acid carriers that have gained acceptance due to their size, stability, and ability to synergistically carry small molecules. MicroRNAs (miRNAs) are small non-coding RNA gene regulator that is consists of 19-22 nucleotides. Altered expression of miRNAs plays an important role in many human diseases. Using a model 22-nucleotide miRNA sequence, we investigated the interaction between charged groups on the micelle surface and miRNA. The model micelle system was formed from methoxy-poly(ethylene glycol)-b-poly(lactide) (mPEG-PLA) mixed with methoxy-poly(ethylene glycol)-b-poly(lactide)-b-oligoarginine (mPEG-PLA-Rx, x = 8 or 15). Surface properties of the micelles were varied by controlling the oligoarginine block length and conjugation density. Micelles were observed to have a core-shell conformation in the aqueous environment where the PLA block constituted the hydrophobic core, mPEG and oligoarginine formed a hydrophilic corona. Significantly different thermodynamic behaviors were observed during the interaction of single stranded miRNA with micelles of different surface properties, and the resulting micelleplexes mediated substantial cellular association. Depending upon the oligoarginine length and density, micelles exhibited miRNA loading capacity directly related to the presentation of charged groups on the surface. The effect of charged group accessibility of cationic micelle on micelleplex properties provides guidance on future miRNA delivery system design.Micelleplexes are a class of nucleic acid carriers that have gained acceptance due to their size, stability, and ability to synergistically carry small molecules. MicroRNAs (miRNAs) are small non-coding RNA gene regulator that is consists of 19-22 nucleotides. Altered expression of miRNAs plays an important role in many human diseases. Using a model 22-nucleotide miRNA sequence, we investigated the interaction between charged groups on the micelle surface and miRNA. The

  8. Compositional fingerprint of soy sauces via hydrophobic surface interaction.

    Jakobi, Victoria; Salmen, Paul; Paulus, Michael; Tolan, Metin; Rosenhahn, Axel


    In this work, the interaction of soy sauces with hydrophobic surfaces has been analyzed. Hydrophobic self-assembled monolayers on gold or silicon dioxide were used to harvest conditioning layers from soy sauce products with varying amounts of additives. The data was compared to adsorption of soy protein and glutamic acid as common ingredients. Spectral ellipsometry revealed that all tested sauces led to the formation of thin overlayers on hydrophobic surfaces. Products with less additives yielded adlayers in the same thickness range as pure soy protein. In contrast, sauces with more ingredients create distinctly thicker films. Using water contact angle goniometry, it is shown that all adlayers render the substrate more hydrophilic. Infrared spectroscopy provided a deeper insight into the adlayer chemistry and revealed that the adlayer composition is dominated by protein rich components. X-ray reflectivity on selected films provided further insight into the density profiles within the adlayers on the molecular scale.

  9. Nuclear Fusion Research Understanding Plasma-Surface Interactions

    Clark, Robert E.H


    It became clear in the early days of fusion research that the effects of the containment vessel (erosion of "impurities") degrade the overall fusion plasma performance. Progress in controlled nuclear fusion research over the last decade has led to magnetically confined plasmas that, in turn, are sufficiently powerful to damage the vessel structures over its lifetime. This book reviews current understanding and concepts to deal with this remaining critical design issue for fusion reactors. It reviews both progress and open questions, largely in terms of available and sought-after plasma-surface interaction data and atomic/molecular data related to these "plasma edge" issues.

  10. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions

    Jiang, Bin; Guo, Hua


    The permutation invariant polynomial-neural network (PIP-NN) method for constructing highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to molecule-surface interaction PESs. The symmetry adaptation in the NN fitting of a PES is achieved by employing as the input symmetry functions that fulfill both the translational symmetry of the surface and permutation symmetry of the molecule. These symmetry functions are low-order PIPs of the primitive symmetry functions containing the surface periodic symmetry. It is stressed that permutationally invariant cross terms are needed to avoid oversymmetrization. The accuracy and efficiency are demonstrated in fitting both a model PES for the H2 + Cu(111) system and density functional theory points for the H2 + Ag(111) system.

  11. Global biogeophysical interactions between historical deforestation and climate through land surface albedo and interactive ocean

    Wang, Ye


    Deforestation is expanding and accelerating into the remaining areas of undisturbed forest, and the quality of the remaining forests is declining today. Assessing the climatic impacts of deforestation can help to rectify this alarming situation. In this paper, how historical deforestation may affect global climate through interactive ocean and surface albedo is examined using an Earth system model of intermediate complexity (EMIC). Control and anomaly integrations are performed for 1000 years. In the anomaly case, cropland is significantly expanded since AD 1700. The response of climate in deforested areas is not uniform between the regions. In the background of a global cooling of 0.08 °C occurring with cooler surface air above 0.4 °C across 30° N to 75° N from March to September, the surface albedo increase has a global cooling effect in response to global-scale replacement of forests by cropland, especially over northern mid-high latitudes. The northern mid-latitude (30° N-60° N) suffers a prominent cooling in June, suggesting that this area is most sensitive to cropland expansion through surface albedo. Most regions show a consistent trend between the overall cooling in response to historical deforestation and its resulting cooling due to surface albedo anomaly. Furthermore, the effect of the interactive ocean on shaping the climate response to deforestation is greater than that of prescribed SSTs in most years with a maximum spread of 0.05 °C. This difference is more prominent after year 1800 than that before due to the more marked deforestation. These findings show the importance of the land cover change and the land surface albedo, stressing the necessity to analyze other biogeophysical processes of deforestation using interactive ocean.

  12. Impact of river restoration on groundwater - surface water - interactions

    Kurth, Anne-Marie; Schirmer, Mario


    Since the end of the 19th century, flood protection was increasingly based on the construction of impermeable dams and side walls (BWG, 2003). In spite of providing flood protection, these measures also limited the connectivity between the river and the land, restricted the area available for flooding, and hampered the natural flow dynamics of the river. Apart from the debilitating effect on riverine ecosystems due to loss of habitats, these measures also limited bank filtration, inhibited the infiltration of storm water, and affected groundwater-surface water-interactions. This in turn had a profound effect on ecosystem health, as a lack of groundwater-surface water interactions led to decreased cycling of pollutants and nutrients in the hyporheic zone and limited the moderation of the water temperature (EA, 2009). In recent decades, it has become apparent that further damages to riverine ecosystems must be prohibited, as the damages to ecology, economy and society surmount any benefits gained from exploiting them. Nowadays, the restoration of rivers is a globally accepted means to restore ecosystem functioning, protect water resources and amend flood protection (Andrea et al., 2012; Palmer et al., 2005; Wortley et al., 2013). In spite of huge efforts regarding the restoration of rivers over the last 30 years, the question of its effectiveness remains, as river restorations often reconstruct a naturally looking rather than a naturally functioning stream (EA, 2009). We therefore focussed our research on the effectiveness of river restorations, represented by the groundwater-surface water-interactions. Given a sufficiently high groundwater level, a lack of groundwater-surface water-interactions after restoration may indicate that the vertical connectivity in the stream was not fully restored. In order to investigate groundwater-surface water-interactions we determined the thermal signature on the stream bed and in +/- 40 cm depth by using Distributed Temperature

  13. Interaction of Waves, Surface Currents, and Turbulence: the Application of Surface-Following Coordinate Systems


    Surface waves comprise an important aspect of the interaction between the atmosphere and the ocean, so a dynamically consistent framework for modelling atmosphere-ocean interaction must take account of surface waves, either implicitly or explicitly. In order to calculate the effect of wind forcing on waves and currents, and vice versa, it is necessary to employ a consistent formulation of the energy and momentum balance within the airflow, wave field, and water column. It is very advantageous to apply surface-following coordinate systems, whereby the steep gradients in mean flow properties near the air-water interface in the cross-interface direction may be resolved over distances which are much smaller than the height of the waves themselves. We may account for the waves explicitly by employing a numerical spectral wave model, and applying a suitable theory of wave-mean flow interaction. If the mean flow is small compared with the wave phase speed, perturbation expansions of the hydrodynamic equations in a Lagrangian or generalized Lagrangian mean framework are useful: for stronger flows, such as for wind blowing over waves, the presence of critical levels where the mean flow velocity is equal to the wave phase speed necessitates the application of more general types of surface-following coordinate system. The interaction of the flow of air and water and associated differences in temperature and the concentration of various substances (such as gas species) gives rise to a complex boundary-layer structure at a wide range of vertical scales, from the sub-millimetre scales of gaseous diffusion, to several tens of metres for the turbulent Ekman layer. The balance of momentum, heat, and mass is also affected significantly by breaking waves, which act to increase the effective area of the surface for mass transfer, and increase turbulent diffusive fluxes via the conversion of wave energy to turbulent kinetic energy.

  14. Surface modification for interaction study with bacteria and preosteoblast cells

    Song, Qing

    Surface modification plays a pivotal role in bioengineering. Polymer coatings can provide biocompatibility and biofunctionalities to biomaterials through surface modification. In this dissertation, initiated chemical vapor deposition (iCVD) was utilized to coat two-dimensional (2D) and three-dimensional (3D) substrates with differently charged polyelectrolytes in order to generate antimicrobial and osteocompatible biomaterials. ICVD is a modified CVD technique that enables surface modification in an all-dry condition without substrate damage and solvent contamination. The free-radical polymerization allows the vinyl polymers to conformally coat on various micro- and nano-structured substrates and maintains the delicate structure of the functional groups. The vapor deposition of polycations provided antimicrobial activity to planar and porous substrates through destroying the negatively charged bacterial membrane and brought about high contact-killing efficiency (99.99%) against Gram-positive Bacillus subtilis and Gram-negative Escherichia coli. Additionally, the polyampholytes synthesized by iCVD exhibited excellent antifouling performance against the adhesion of Gram-positive Listeria innocua and Gram-negative E. coli in phosphate buffered saline (PBS). Their antifouling activities were attributed to the electrostatic interaction and hydration layers that served as physical and energetic barriers to prevent bacterial adhesion. The contact-killing and antifouling polymers synthesized by iCVD can be applied to surface modification of food processing equipment and medical devices with the aim of reducing foodborne diseases and medical infections. Moreover, the charged polyelectrolyte modified 2D polystyrene surfaces displayed good osteocompatibility and enhanced osteogenesis of preosteoblast cells than the un-modified polystyrene surface. In order to promote osteoinduction of hydroxyapatite (HA) scaffolds, bioinspired polymer-controlled mineralization was conducted

  15. Two dimensional simulation of high power laser-surface interaction

    Goldman, S.R.; Wilke, M.D.; Green, R.E.L.; Johnson, R.P. [Los Alamos National Lab., NM (United States); Busch, G.E. [KMS Fusion, Inc., Ann Arbor, MI (United States)


    For laser intensities in the range of 10{sup 8}--10{sup 9} W/cm{sup 2}, and pulse lengths of order 10 {micro}sec or longer, the authors have modified the inertial confinement fusion code Lasnex to simulate gaseous and some dense material aspects of the laser-matter interaction. The unique aspect of their treatment consists of an ablation model which defines a dense material-vapor interface and then calculates the mass flow across this interface. The model treats the dense material as a rigid two-dimensional mass and heat reservoir suppressing all hydrodynamic motion in the dense material. The computer simulations and additional post-processors provide predictions for measurements including impulse given to the target, pressures at the target interface, electron temperatures and densities in the vapor-plasma plume region, and emission of radiation from the target. The authors will present an analysis of some relatively well diagnosed experiments which have been useful in developing their modeling. The simulations match experimentally obtained target impulses, pressures at the target surface inside the laser spot, and radiation emission from the target to within about 20%. Hence their simulational technique appears to form a useful basis for further investigation of laser-surface interaction in this intensity, pulse-width range. This work is useful in many technical areas such as materials processing.

  16. The interaction between multiple bubbles and the free surface

    Zhang A-Man; Yao Xiong-Liang


    The flow is assumed to be potential, and a boundary integral method is used to solve the Laplace equation for the velocity potential to investigate the shape and the position of the bubble. A 3D code to study the bubble dynamics is developed, and the calculation results agree well with the experimental data. Numerical analyses are carried out for the interaction between multiple bubbles near the free surface including in-phase and out-of-phase bubbles. The calculation result shows that the bubble period increases with the decrease of the distance between bubble centres because of the depression effect between multiple bubbles. The depression has no relationship with the free surface and it is more apparent for out-of-phase bubbles. There are great differences in dynamic behaviour between the in-phase bubbles and the out-of-phase bubbles due to the depression effect. Furthermore, the interaction among eight bubbles is simulated with a three-dimensional model, and the evolving process and the relevant physical phenomena are presented. These phenomena can give a reference to the future work on the power of bubbles induced by multiple charges exploding simultaneously or continuously.

  17. Interaction of Insulin and Polymer Surface Investigated by Surface-MALDI-TOF-Mass Spectrometry

    Zahida Ademović


    Full Text Available Synthetic materials in contact with protein containing solution adsorb a considerable amount of proteins. The adsorption behaviour of zinc-free porcine insulin on the hydrophobic poly(vinylidene fluoride (PVDF surfaces before and after chemical vapour deposition (CVD modification was directly analysed by matrix-assisted laser desorption ionisation-time-of-flight-mass spectroscopy in surface mode (surface-MALDI-TOF-MS. The MALDI mass spectra of Zn-free porcine insulin dissolved in carbonate buffer pH 8.3 after adsorption onto non-modified and modified PVDF-CVD surfaces contain peaks assigned to monomer ion peak as well as peaks that are results of degradation of Zn-free porcine insulin. The degradation is caused by structural changes taking place during adsorption of insulin onto hydrophobic surfaces and by subsequent laser induced desorption and ionisation process. Surface spectra of Zn-free porcine insulin dissolved in deionised water show only monomer ion peaks of porcine insulin without degradation product detected. Structure stability of Zn-free porcine insulin upon adsorption is influenced by hydrophobic interaction between insulin and the surface.

  18. Interaction of a Vortex Ring with a Thin Porous Surface

    Hrynuk, John; Bohl, Doug


    The interaction of vortex rings with thin porous screens was investigated using Molecular Tagging Velocimetry (MTV). The surface porosity, defined as the ratio of the open area to total area of the screen, was held constant at ϕ = 65% while the diameter of screen wires was varied. The three screens of varying wire diameter tested were: a fine wire (Dwire = 0.0178 cm), a medium wire (Dwire = 0.104 cm) and coarse wire (Dwire = 0.204 cm). When the vortex interacted with the fine wire screen a secondary vortex formed on the upstream face of the screen that orbited the primary vortex and then convected back up stream. The primary vortex reformed immediately downstream of the screen with significantly lower strength. For medium and large wire screens additional vorticity was generated and shed from individual wires, changing the downstream vortex behavior. Secondary vortices were observed for these larger screens but they were weaker and remained in proximity to the screen. Vortex shedding from the screen wires was observed for the medium screen which delayed the reformation of the vortex ring downstream of the screen. Shed vortex pairs, from individual wires, were observed to dominate the downstream flow for the large wire screen and no vortex ring reformation was observed. Vorticity and circulation will be used to further understand the interaction process for each of these screens.

  19. Constraining the surface properties of effective Skyrme interactions

    Jodon, R.; Bender, M.; Bennaceur, K.; Meyer, J.


    Background: Deformation energy surfaces map how the total binding energy of a nuclear system depends on the geometrical properties of intrinsic configurations, thereby providing a powerful tool to interpret nuclear spectroscopy and large-amplitude collective-motion phenomena such as fission. The global behavior of the deformation energy is known to be directly connected to the surface properties of the effective interaction used for its calculation. Purpose: The precise control of surface properties during the parameter adjustment of an effective interaction is key to obtain a reliable and predictive description of nuclear properties. The most relevant indicator is the surface-energy coefficient asurf. There are several possibilities for its definition and estimation, which are not fully equivalent and require a computational effort that can differ by orders of magnitude. The purpose of this study is threefold: first, to identify a scheme for the determination of asurf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for asurf and the characteristic energies of the fission barrier of 240Pu; and third, to lay out an efficient and robust procedure for how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. Methods: There are several frequently used possibilities to define and calculate the surface energy coefficient asurf of effective interactions built for the purpose of self-consistent mean-field calculations. The most direct access is provided by the model system of semi-infinite nuclear matter, but asurf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently [Hartree-Fock (HF)], which incorporates quantal shell effects, or in one of the semiclassical extended Thomas-Fermi (ETF) or modified Thomas-Fermi (MTF) approximations. The

  20. Dynamics of gas-surface interactions atomic-level understanding of scattering processes at surfaces

    Díez Muniño, Ricardo


    This book gives a representative survey of the state of the art of research on gas-surface interactions. It provides an overview of the current understanding of gas surface dynamics and, in particular, of the reactive and non-reactive processes of atoms and small molecules at surfaces. Leading scientists in the field, both from the theoretical and the experimental sides, write in this book about their most recent advances. Surface science grew as an interdisciplinary research area over the last decades, mostly because of new experimental technologies (ultra-high vacuum, for instance), as well as because of a novel paradigm, the ‘surface science’ approach. The book describes the second transformation which is now taking place pushed by the availability of powerful quantum-mechanical theoretical methods implemented numerically. In the book, experiment and theory progress hand in hand with an unprecedented degree of accuracy and control. The book presents how modern surface science targets the atomic-level u...

  1. Interband interaction between bulk and surface resonance bands of a Pb-adsorbed Ge(001) surface

    Sakata, Tomohiro; Takeda, Sakura N.; Kitagawa, Kosuke; Daimon, Hiroshi


    We investigated the valence band structure of a Pb-adsorbed Ge(001) surface by angle-resolved photoelectron spectroscopy. Three Ge bands, G1, G2, and G3, were observed in a Ge(001) 2 × 1 clean surface. In addition to these three bands, a fourth band (R band) is found on the surface with 2 ML of Pb. The R band continuously appeared even when the surface superstructure was changed. The position of the R band does not depend on Pb coverage. These results indicate that the R band derives from Ge subsurface states, known as surface resonance states. Furthermore, the effective mass of G3 is significantly reduced when the R band exists. We found that this reduction of G3 effective mass was explained by the interaction of the G3 and R bands. Consequently, the surface resonance band is considered to penetrate into the Ge subsurface region affecting the Ge bulk states. We determine the hybridization energy to be 0.068 eV by fitting the observed bands.

  2. Interaction of graphene quantum dots with bulk semiconductor surfaces

    Mohapatra, P. K.; Singh, B. P., E-mail: [Department of physics, IIT Bombay, Mumbai-400076 (India); Kushavah, Dushyant; Mohapatra, J. [Centre for Research in Nanotechnology and Science, IIT Bombay-400076, Mumbai (India)


    Highly luminescent graphene quantum dots (GQDs) are synthesized through thermolysis of glucose. The average lateral size of the synthesized GQDs is found to be ∼5 nm. The occurrence of D and G band at 1345 and 1580 cm{sup −1} in Raman spectrum confirms the presence of graphene layers. GQDs are mostly consisting of 3 to 4 graphene layers as confirmed from the AFM measurements. Photoluminescence (PL) measurement shows a distinct broadening of the spectrum when GQDs are on the semiconducting bulk surface compared to GQDs in water. The time resolved PL measurement shows a significant shortening in PL lifetime due to the substrate interaction on GQDs compared to the GQDs in solution phase.

  3. Multi-scale cell/surface interaction on modified titanium aluminum vanadium surfaces

    Chen, Jianbo

    This dissertation presents a series of experimental studies of the effects of multi-scale cell/surface interactions on modified Ti-6Al-4V surfaces. These include laser-grooved surfaces; porous structures and RGD-coated laser-grooved surfaces. A nano-second DPSS UV lasers with a Gaussian pulse energy profile was used to introduce the desired micro-groove geometries onto Ti-6Al-4V surfaces. This was done without inducing micro-cracks or significant changes in surface chemistry within the heat affected zones. The desired 8-12 mum groove depths and widths were achieved by the control of pulse frequency, scan speed, and the lens focal length that controls spot size. The interactions between human osteosarcoma (HOS) cells and laser-grooved Ti-6Al-4V surfaces were investigated after 48 hours of cell culture. The cell behavior, including cell spreading, alignment and adhesion, was elucidated using scanning electronic microscopy (SEM), immuno-fluorescence staining and enzymatic detachment. Contact guidance was shown to increase as grooved spacing decreased. For the range of micro-groove geometries studied, micro-grooves with groove spacings of 20 mum provided the best combination of cell orientation and adhesion. Short-term adhesion experiments (15 mins to 1 day) also revealed that there is a positive correlation between cell orientation and cell adhesion. Contact guidance on the micro-grooved surfaces is shown to be enhanced by nano- and micro-scale asperities that provide sites for the attachment of lamellopodia during cell locomotion and spreading. Contact guidance is also promoted by the geometrical confinement provided by laser grooves. An experimental study of initial cell spreading and ingrowth into Ti-6Al-4V porous structures was also carried out on porous structures with different pore sizes and geometries. A combination of SEM, the tetrazolium salt (MTT) colorimetric assay and enzymatic detachment were used to study cell spreading and adhesion. The extent of cell

  4. Front surface structured targets for enhancing laser-plasma interactions

    Snyder, Joseph; George, Kevin; Ji, Liangliang; Yalamanchili, Sasir; Simonoff, Ethan; Cochran, Ginevra; Daskalova, Rebecca; Poole, Patrick; Willis, Christopher; Lewis, Nathan; Schumacher, Douglass


    We present recent progress made using front surface structured interfaces for enhancing ultrashort, relativistic laser-plasma interactions. Structured targets can increase laser absorption and enhance ion acceleration through a number of mechanisms such as direct laser acceleration and laser guiding. We detail experimental results obtained at the Scarlet laser facility on hollow, micron-scale plasma channels for enhancing electron acceleration. These targets show a greater than three times enhancement in the electron cutoff energy as well as an increased slope temperature for the electron distribution when compared to a flat interface. Using three-dimensional particle-in-cell (PIC) simulations, we have modeled the interaction to give insight into the physical processes responsible for the enhancement. Furthermore, we have used PIC simulations to design structures that are more advantageous for ion acceleration. Such targets necessitate advanced target fabrication methods and we describe techniques used to manufacture optimized structures, including vapor-liquid-solid growth, cryogenic etching, and 3D printing using two-photon-polymerization. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-14-1-0085.

  5. Lateral interactions and non-equilibrium in surface kinetics

    Menzel, Dietrich


    Work modelling reactions between surface species frequently use Langmuir kinetics, assuming that the layer is in internal equilibrium, and that the chemical potential of adsorbates corresponds to that of an ideal gas. Coverage dependences of reacting species and of site blocking are usually treated with simple power law coverage dependences (linear in the simplest case), neglecting that lateral interactions are strong in adsorbate and co-adsorbate layers which may influence kinetics considerably. My research group has in the past investigated many co-adsorbate systems and simple reactions in them. We have collected a number of examples where strong deviations from simple coverage dependences exist, in blocking, promoting, and selecting reactions. Interactions can range from those between next neighbors to larger distances, and can be quite complex. In addition, internal equilibrium in the layer as well as equilibrium distributions over product degrees of freedom can be violated. The latter effect leads to non-equipartition of energy over molecular degrees of freedom (for products) or non-equal response to those of reactants. While such behavior can usually be described by dynamic or kinetic models, the deeper reasons require detailed theoretical analysis. Here, a selection of such cases is reviewed to exemplify these points.

  6. Constraining the surface properties of effective Skyrme interactions

    Jodon, R; Bennaceur, K; Meyer, J


    The purpose of this study is threefold: first, to identify a scheme for the determination of the surface energy coefficient a_surf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for a_surf and the characteristic energies of the fission barrier of Pu240; and third, to lay out a procedure how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. There are several frequently used possibilities to define and calculate the surface energy coefficient a_surf of effective interactions. The most direct access is provided by the model system of semi-infinite nuclear matter, but a_surf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently (HF), which incorporates quantal shell effects, or in one of the semi-classical Extended Thomas-Fermi (ETF) or Modified Thomas-Fermi (MTF) approxima...

  7. Interaction between a microplasma array and an adjacent dielectric surface

    Dzikowski, Sebastian; Schulz-von der Gathen, Volker


    Microplasma pixel devices are interesting for applications such as surface modification. A representative is the metal grid array, which is a stable alternative to silicon-based arrays and consists of a dielectric, a grounded electrode and a metal grid with symmetrically arranged cavities. Typically, microplasma arrays are operated close to atmospheric pressure with noble gases like argon and helium. By applying a bipolar triangular voltage waveform with an amplitude of 700 V peak-to-peak and a frequency of 10 kHz to the metal grid, the discharge is ignited in the cavities having a diameter of about 200 and depth of 50 µm. For future applications, such as coating and catalysis, the interaction between the array and a dielectric surface positioned at close distance (emission spectroscopy, the phase dependent expansion of the emission out of the cavities has been observed. Here, we present results of investigations on the dependence of emission structures of the cavities (individually or as group) on pressure, applied voltage and distance between grid and dielectric. Supported by the DFG in the Research Unit FOR1123.

  8. The impact of surface properties on particle-interface interactions

    Wang, Anna; Kaz, David; McGorty, Ryan; Manoharan, Vinothan N.


    The propensity for particles to bind to oil-water interfaces was first noted by Ramsden and Pickering over a century ago, and has been attributed to the huge reduction in surface energy when a particle breaches an oil-water interface and straddles it at its equilibrium height. Since then materials on a variety of length scales have been fabricated using particles at interfaces, from Pickering emulsions to Janus particles. In these applications, it is simply assumed that the particle sits at its hugely energetically favourable equilibrium position. However, it was recently shown that the relaxation of particles towards their equilibrium position is logarithmic in time and could take months, much longer than typical experiments. Here we investigate how surface charge and particle 'hairiness' impact the interaction between micron-sized particles and oil-water interfaces, and explore a molecular kinetic theory model to help understand these results. We use digital holographic microscopy to track micron-sized particles as they approach an oil-water interface with a resolution of 2 nm in all three dimensions at up to thousands of frames per second.

  9. Turbulence-particle interactions under surface gravity waves

    Paskyabi, Mostafa Bakhoday


    The dispersion and transport of single inertial particles through an oscillatory turbulent aquatic environment are examined numerically by a Lagrangian particle tracking model using a series of idealised test cases. The turbulent mixing is incorporated into the Lagrangian model by the means of a stochastic scheme in which the inhomogeneous turbulent quantities are governed by a one-dimensional k- ɛ turbulence closure scheme. This vertical mixing model is further modified to include the effects of surface gravity waves including Coriolis-Stokes forcing, wave breaking, and Langmuir circulations. To simplify the complex interactions between the deterministic and the stochastic phases of flow, we assume a time-invariant turbulent flow field and exclude the hydrodynamic biases due to the effects of ambient mean current. The numerical results show that the inertial particles acquire perturbed oscillations traced out as time-varying sinking/rising orbits in the vicinity of the sea surface under linear and cnoidal waves and acquire a non-looping single arc superimposed with the high-frequency fluctuations beneath the nonlinear solitary waves. Furthermore, we briefly summarise some recipes through the course of this paper on the implementation of the stochastic particle tracking models to realistically describe the drift and suspension of inertial particles throughout the water column.

  10. Surface enhanced infrared spectroscopy using interacting gold nanowires

    Neubrech, Frank; Weber, Daniel; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Heidelberg (Germany); Shen, Hong [Universite Troyes, Troyes (France); Lamy de la Chapelle, Marc [Universite Paris 13, Bobigny (France)


    We performed surface enhanced infrared spectroscopy (SEIRS) of molecules adsorbed on gold nanowires using synchrotron light of the ANKA IR-beamline at the Forschungszentrum Karlsruhe (Germany). Arrays of gold nanowires with interparticle spacings down to 30nm were prepared by electron beam lithography. The interparticle distance was reduced further by wet-chemically increasing the size of the gold nanowires. The growth of the wires was proofed using IR spectroscopy as well as scanning electron microscopy. After this preparation step, appropriate arrays of nanowires with an interparticle distance down to a few nanometers were selected to demonstrate the surface enhanced infrared spectroscopy of one monolayer octadecanthiol (ODT). As know from SEIRS studies using single gold nanowires, the spectral position of the antenna-like resonance in relation to the absorption bands of ODT (2850cm-1 and 2919cm-1) is crucial for both, the lineshape of the molecular vibration and the signal enhancement. In contrast to single nanowires studies, a further increase of the enhanced signals is expected due to the interaction of the electromagnetic fields of the close-by nanowires.

  11. Pyrite surface interaction with selected organic aqueous species under anoxic conditions

    Bebié Joakim


    Full Text Available The interaction between low-molecular weight organic compounds and pyrite under anoxic conditions has been studied using a combination of electrophoresis and batch sorption experiments. The results suggest that acetate, carbamide, ethylamine, formamide, purine, D-ribose, and adenine, as well as the amino acids alanine, cysteine and glycine, interact within the electrophoretic shearplane of the pyrite surface. The observed surface interaction between the negatively charged surface of pyrite and the organic aqueous species takes place regardless of the formal charge of the aqueous species of interest. This indicates that the interaction of organic molecules with pyrite surfaces under anoxic conditions is dictated by interactions with specific surface sites (thiol or iron surface sites rather than electrostatic forces. Dissolved metals typically enhance the interaction of the organics species. This enhancement is either due to an alteration in the distribution of thiol and iron groups on the pyrite surface or by the formation of ternary surface complexes.

  12. Tunable Surface Plasmon and Phonon Polariton Interactions for Moderately Doped Semiconductor Surfaces

    Janipour, Mohsen; Misirlioglu, Ibrahim Burc; Sendur, Kursat


    Spatial charge distribution for biased semiconductors fundamentally differs from metals since they can allow inhomogeneous charge distributions due to penetration of the electric field, as observed in the classical Schottky junctions. Similarly, the electrostatics of the dielectric/semiconductor interface can lead to a carrier depletion or accumulation in the semiconductor side when under applied bias. In this study, we demonstrate that the inhomogeneous carrier accumulation in a moderately p-doped GaAs-dielectric interface can be tailored for tunable plasmonics by an external voltage. Solving Maxwell’s equations in the doped GaAs-dielectric stack, we investigate the tunability of the surface plasmon and phonon polaritons’ interaction via an external bias. The plasmonic mode analysis of such an interface reveals interesting dispersion curves for surface plasmon and phonon polariton interactions that are not possible in metals. We show that the plasmon dispersion curve can be engineered through an external bias using the inherent properties of the p-doped GaAs- dielectric interface.

  13. Tunable Surface Plasmon and Phonon Polariton Interactions for Moderately Doped Semiconductor Surfaces

    Janipour, Mohsen; Misirlioglu, Ibrahim Burc; Sendur, Kursat


    Spatial charge distribution for biased semiconductors fundamentally differs from metals since they can allow inhomogeneous charge distributions due to penetration of the electric field, as observed in the classical Schottky junctions. Similarly, the electrostatics of the dielectric/semiconductor interface can lead to a carrier depletion or accumulation in the semiconductor side when under applied bias. In this study, we demonstrate that the inhomogeneous carrier accumulation in a moderately p-doped GaAs–dielectric interface can be tailored for tunable plasmonics by an external voltage. Solving Maxwell’s equations in the doped GaAs-dielectric stack, we investigate the tunability of the surface plasmon and phonon polaritons’ interaction via an external bias. The plasmonic mode analysis of such an interface reveals interesting dispersion curves for surface plasmon and phonon polariton interactions that are not possible in metals. We show that the plasmon dispersion curve can be engineered through an external bias using the inherent properties of the p-doped GaAs– dielectric interface.

  14. Hydrodynamics of interaction of particles (including cells) with surfaces

    Duszyk, Marek; Doroszewski, Jan

    particle velocity perpendicular to the streamline direction. This phenomenon is the cause of the lateral migration of particles. Neutrally buoyant rigid particles migrate to a certain concentrical region situated between the tube axis and the wall (tubular pinch region). Deformable neutrally buoyant particles migrate towards the tube axis, and deformable non-neutrally buoyant particles may move either toward the tube axis or toward the wall. In the research on the influence of the flow delimiting surface on the motion of particles in suspension a considerable progress has recently been made. However, the phenomena in this field are extremely complex. At present, two main types of approach may be distinguished. On a microscopic level direct interactions between particles and surfaces are analyzed. A macroscopic approach consists in treating particle suspension as fluid, and overall influence of the surface on its properties are studied. A comprehensive theory linking these two levels has not yet emerged.

  15. Controlling cell-cell interactions using surface acoustic waves.

    Guo, Feng; Li, Peng; French, Jarrod B; Mao, Zhangming; Zhao, Hong; Li, Sixing; Nama, Nitesh; Fick, James R; Benkovic, Stephen J; Huang, Tony Jun


    The interactions between pairs of cells and within multicellular assemblies are critical to many biological processes such as intercellular communication, tissue and organ formation, immunological reactions, and cancer metastasis. The ability to precisely control the position of cells relative to one another and within larger cellular assemblies will enable the investigation and characterization of phenomena not currently accessible by conventional in vitro methods. We present a versatile surface acoustic wave technique that is capable of controlling the intercellular distance and spatial arrangement of cells with micrometer level resolution. This technique is, to our knowledge, among the first of its kind to marry high precision and high throughput into a single extremely versatile and wholly biocompatible technology. We demonstrated the capabilities of the system to precisely control intercellular distance, assemble cells with defined geometries, maintain cellular assemblies in suspension, and translate these suspended assemblies to adherent states, all in a contactless, biocompatible manner. As an example of the power of this system, this technology was used to quantitatively investigate the gap junctional intercellular communication in several homotypic and heterotypic populations by visualizing the transfer of fluorescent dye between cells.

  16. Observations of surface waves interacting with ice using stereo imaging

    Campbell, Alexander J.; Bechle, Adam J.; Wu, Chin H.


    A powerful Automated Trinocular Stereo Imaging System (ATSIS) is used to remotely measure waves interacting with three distinct ice types: brash, frazil, and pancake. ATSIS is improved with a phase-only correlation matching algorithm and parallel computation to provide high spatial and temporal resolution 3-D profiles of the water/ice surface, from which the wavelength, frequency, and energy flux are calculated. Alongshore spatial frequency distributions show that pancake and frazil ices differentially attenuate at a greater rate for higher-frequency waves, causing a decrease in mean frequency. In contrast, wave propagation through brash ice causes a rapid increase in the dominant wave frequency, which may be caused by nonlinear energy transfer to higher frequencies due to collisions between the brash ice particles. Consistent to the results in frequency, the wavelengths in pancake and frazil ices increase but decrease in brash ice. The total wave energy fluxes decrease exponentially in both pancake and frazil ice, whereas the overall energy flux remain constant in the brash ice due to thin layer thickness. The spatial energy flux distributions also reveal that wave reflection occurs at the boundary of each ice layer, with reflection coefficient decaying exponentially away from the ice interface. Reflection is the strongest at the pancake/ice-free and frazil/brash interfaces and the weakest at the brash/ice-free interface. These high resolution observations measured by ATSIS demonstrate the spatially variable nature of waves propagating through ice.

  17. Interaction and UV-Stability of Various Organic Capping Agents on the Surface of Anatase Nanoparticles

    Mohsin Raza


    Full Text Available Anatase nanoparticles synthesized by the sol-gel method were surface-functionalized with long alkyl chain coupling agents as compatibilizers for a nonpolar environment, containing different anchor groups for surface interaction namely phosphonate (dodecyl phosphonate, carboxylate (dodecanoic acid, sulfate (sodium dodecyl sulphate, and amine (dodecyl amine. It was shown that the surface of the nanoparticles can be functionalized with the various surface groups applying similar reaction conditions. The kind of surface interaction was analyzed applying FTIR spectroscopy. The phosphonate and the carboxylate groups interact with the surface via quite strong covalent or coordinative interactions, respectively. The sulfate and amine based coupling agents on the other hand exhibit electrostatic interactions. UV stability studies of the surface bound groups revealed different degradation mechanisms for the various functionalities and moreover showed that phosphonates are the most stable among the investigated surface capping groups.

  18. Observation of the vortex ring interacting with free surface of water

    Nagata, Hiroshi; Sugaya, Shuji; 永田 拓; 菅谷 修士


    Vortex structures of the vortex rings ejected parallel or perpendicular to a free surface of water were studied by means of flow visualization experiments. The emphasis is on the process of vortex deformation, induction of the flow on the free surface, evolution of surface vortices and interaction between the surface vortices and vortices in the water. Experiments were conducted under the two surface conditions, i.e. a clean surface and a surface contaminated with surfactant droplets. The ele...

  19. Soap opera : polymer-surfactant interactions on thin film surfaces /

    Ozer, B. H. (Byram H.); Johal, M. S. (Malkiat S.); Wang, H. L. (Hsing-Lin); Robinson, J. M. (Jeanne M.)


    Surfactants are macromolecules with unique properties. They commonly contain a polar head group with a nonpolar hydrocarbon chain. These properties allow surfactants to solubilize greases and other nonpolar molecules. One particular way that this is accomplished is through the formation of micelles. Micelles are formed at the critical micelle concentration (cmc), which varies depending upon the nature of the surfactant and also the media in which the surfactant resides. These micelles can take a variety of shapes, but are generally characterized by surrounding the grease with the nonpolar hydrocarbon chains, exposing only the polarized head groups to the media, usually water. This property of easy solubilization has made surfactants a very attractive industrial agent, They are used most conventionally as industrial cleaning agents and detergents. However, they also have lesser-known applications in conjunction with polymers and other macromolecular mixtures, often creating a system with novel properties, such as increased solubilization and smoother mixture consistency. A recently developed field has investigated the self-assembly of polymers and polyelectrolytes onto thin film surfaces. There are many reasons for studying this process, such as for second harmonic generation purposes and bioassays. In this study, the interaction between the anionic polyelectrolyte poly[1-[4-(3-carboxy-4-hydroxyphenylazo)benzenesulfonamido]-1,2-ethanediyl, sodium salt] (PAZO) and two surfactants of opposite charge, Sodium Dodecyl Sulfate (SDS) and Dodecyl Trimethyl Ammonium Bromide (DTAB), in their assembly onto thin film surfaces was investigated. The kinetics of adsorbance onto the thin films was examined, followed by construction of 10-bilayer films using an alternating layer of the cationic polyelectrolyte poly(ethylenimine) (PEI) to provide the electrostatic means for the PAZO/surfactant combination to assemble onto the thin film. The kinetics of adsorption is being

  20. An in situ study of amine and amide molecular interaction on Fe surfaces

    Taheri, P. [Materials innovation institute (M2i), Mekelweg 2, 2628 CD Delft (Netherlands); Delft University of Technology, Department of Materials Science and Engineering, Mekelweg 2, 2628 CD Delft (Netherlands); Terryn, H. [Delft University of Technology, Department of Materials Science and Engineering, Mekelweg 2, 2628 CD Delft (Netherlands); Vrije Universiteit Brussel, Department of Electrochemical and Surface Engineering, Pleinlaan 2, B-1050 Brussels (Belgium); Mol, J.M.C., E-mail: [Delft University of Technology, Department of Materials Science and Engineering, Mekelweg 2, 2628 CD Delft (Netherlands)


    Highlights: • We investigated the interaction of amine and amide molecules on iron substrates. • In situ FTIR and electrochemical measurements are conducted. • Chemisorption takes place between the molecules and Fe surfaces. • Applied external potential influences adsorption properties. • Molecular functional groups influence adsorption properties. - Abstract: The interfacial bondings formed between N,N′-diethylmethylamine, N-methyldiethanolamine and N,N′-dimethylsuccinamide molecules with iron surfaces have been investigated using Fourier transform infrared spectroscopy (FTIR) and electrochemical spectroscopies. In this case, the interfacial interactions have been evaluated by analyzing ex situ FTIR peaks and probing potential variations upon molecular interactions to Fe surfaces. Moreover, integrated ATR-FTIR and chronovoltammetry analyses in Kretschmann geometry have been employed to probe the interactions between the molecules and Fe surfaces in situ. The results revealed that a charge transfer between molecules and Fe surfaces takes place indicating chemisorption of the molecules on Fe surfaces. In this case, the interaction of N,N′-diethylmethylamine and Fe surface is negligible. However, N-methyldiethanolamine molecules interact with Fe surfaces through the nitrogen atoms. Interaction of N,N′-dimethylsuccinamide molecules and Fe surface is promoted by nitrogen and carbonyl functional groups. Moreover, interactions of N-methyldiethanolamine and N,N′-dimethylsuccinamide molecules to Fe surfaces are encouraged by application of anodic potentials implying that the molecules and Fe surfaces are charged positively and negatively, respectively.

  1. Interaction between alloying and hardening of cast iron surface

    刘政军; 郝雪枫; 傅迎庆; 牟力军


    To improve wear resistance of surface will increase the service life of gray cast iron directly. This paper presents that gray cast iron surface coated with alloy powder is locally remelted by TIG arc to increase the wear resistance. The influences of arc current and scanning rate etc on surface properties are found. Under different conditions, the microstructure, hardness and wear resistance of remelted layer are analyzed and measured. The results indicate that the gray cast iron surface can be strengthened by TIG arc local remelting treatment. Especially, surface alloying hardening effect is best and surface properties are improved remarkably.

  2. Multi-surface Interaction in the WILD Room

    Beaudouin-Lafon, Michel; Chapuis, Olivier; Eagan, James R.;


    The WILD (wall-sized interaction with large datasets) room serves as a testbed for exploring the next generation of interactive systems by distributing interaction across diverse computing devices, enabling multiple users to easily and seamlessly create, share, and manipulate digital content. The...

  3. Atomic force microscopy study of cellulose surface interaction controlled by cellulose binding domains

    Nigmatullin, R.; Lovitt, R.; Wright, C; Linder, M.; Nakari-Setälä, T; Gama, F. M.


    Colloidal probe microscopy has been used to study the interaction between model cellulose surfaces and the role of cellulose binding domain (CBD), peptides specifically binding to cellulose, in interfacial interaction of cellulose surfaces modified with CBDs. The interaction between pure cellulose surfaces in aqueous electrolyte solution is dominated by double layer repulsive forces with the range and magnitude of the net force dependent on electrolyte concentration. AFM imaging reve...

  4. Interaction of UV-Laser Radiation with Molecular Surface Films.


    physics of organometallics on surfaces and in the gas phase, and the first observation of surface enhanced chemistry . DI ~(B ~ _ __ _ __ _ ___E_ _ 20...reverse if nee~tary an~d Identify by biock number) FIEL GROP SU GR- Laser, Microelectronics, Surface Chemistry 19 ABSTRACT i CoiEIDue on reverset of...eke chmry and iden NlY by bloch numberg -he surface chemistry of Laser Photodeposition has been explored. The findings include the photodissociation

  5. Groundwater–surface water interactions in wetlands for integrated water resources management (preface)

    Schot, P.P.; Winter, T.C.


    Groundwater–surface water interactions constitute an important link between wetlands and the surrounding catchment. Wetlands may develop in topographic lows where groundwater exfiltrates. This water has its functions for ecological processes within the wetland, while surface water outflow from


    Qian Yang; Ling-shu Wan; Zhi-kang Xu


    A glycopolymer bearing glucose residues was tethered onto the surface of polypropylene microporous membrane by UV-induced graft polymerization of α-allyl glucoside. Concanavalin A (Con A), a glucose recognizing lectin, could be specifically adsorbed to the membrane surface. On the other hand, the membrane surface showed no recognition ability to another lectin peanut agglutinin. Moreover, the recognition complex between the glycosylated membrane surface and Con Acould be inhibited by glucose and mannose solution. This surface glycosylated membrane could be used as affinity membrane for protein separation and purification.

  7. Hydrogen interactions with polycrystalline and with deposited titanium surfaces

    Azoulay, A. [Ben-Gurion Univ. of the Negev, Beersheba (Israel); Shamir, N. [Nuclear Research Center-Negev, PO Box 9001, Beer Sheva (Israel); Fromm, E. [Max-Planck Institute fuer Metallforschung, Stuttgart (Germany); Szokefalvi-Nagy, A. [Max-Planck Institute fuer Metallforschung, Stuttgart (Germany); Mintz, M.H. [Ben-Gurion Univ. of the Negev, Beersheba (Israel)]|[Nuclear Research Center-Negev, PO Box 9001, Beer Sheva (Israel)


    The room temperature kinetics of hydrogen chemisorption and adsorption on polycrystalline and on deposited (sputter-deposited and evaporation-deposited) titanium surfaces were studied. Measurements of hydrogen surface accumulation were performed in a combined surface analyses system incorporating direct recoils spectrometry and Auger electron spectroscopy (AES). There, three different types of surface cleaning procedure were applied: heat-flashing, sputtering and sputter-deposition of titanium on a polycrystalline titanium substrate. The surface chemisorption kinetics obtained for the deposited samples were compared with the total kinetics of the gas phase consumption, performed in a volumetric Wagener system. From this comparison it was possible to distinguish between topmost surface chemisorption and subsurface (or bulk) absorption kinetics. It was concluded that, for all types of surface studied, hydrogen chemisorbed according to a Langmuir-type random two-sites chemisorption model, with high (close to unity) zero-coverage sticking probabilities. The only difference between these surfaces was in their roughness factors, which increased going from the heat-flashed, through the sputtered, to the deposited surfaces. Following the initial stage of a chemisorbed surface layer formation, constant-rate absorption of hydrogen proceeded over a very wide range of exposures (greater than 10{sup 4} Langmuirs). The accommodation probability of hydrogen during this linear stage was about 10{sup -2}. It is possible that this absorption process is controlled by the chemisorption of the H{sub 2} on the surface hydride phase, formed by the earlier hydrogen chemisorption. (orig.)

  8. Conformational mechanics, adsorption, and normal force interactions of lubricin and hyaluronic acid on model surfaces.

    Chang, Debby P; Abu-Lail, Nehal I; Guilak, Farshid; Jay, Gregory D; Zauscher, Stefan


    Glycoproteins, such as lubricin, and hyaluronic acid (HA) play a prominent role in the boundary lubrication mechanism in diarthrodial joints. Although many studies have tried to elucidate the lubrication mechanisms of articular cartilage, the molecular details of how lubricin and HA interact with cartilage surfaces and mediate their interaction still remain poorly understood. Here we used model substrates, functionalized with self-assembled monolayers terminating in hydroxyl or methyl groups, (1) to determine the effect of surface chemistry on lubricin and HA adsorption using surface plasmon resonance (SPR) and (2) to study normal force interactions between these surfaces as a function of lubricin and HA concentration using colloidal probe microscopy. We found that lubricin is amphiphilic and adsorbed strongly onto both methyl- and hydroxyl-terminated surfaces. On hydrophobic surfaces, lubricin likely adopts a compact, looplike conformation in which its hydrophobic domains at the N and C termini serve as surface anchors. On hydrophilic surfaces, lubricin likely adsorbs anywhere along its hydrophilic central domain and adopts, with increasing solution concentration, an extended tail-like conformation. Overall, lubricin develops strong repulsive interactions when compressing two surfaces into contact. Furthermore, upon surface separation, adhesion occurs between the surfaces as a result of molecular bridging and chain disentanglement. This behavior is in contrast to that of HA, which does not adsorb appreciably on either of the model surfaces and does not develop significant repulsive interactions. Adhesive forces, particularly between the hydrophobic surfaces, are large and not appreciably affected by HA. For a mixture of lubricin and HA, we observed slightly larger adsorptions and repulsions than those found for lubricin alone. Our experiments suggest that this interaction depends on unspecific physical rather than chemical interactions between lubricin and HA. We

  9. Localized Electromagnetic Waves: Interactions with Surfaces and Nanostructures

    Anderson, Nicholas R.

    The interaction of electromagnetic waves with nanostructures is an important area of research for signal processing devices, magnetic data storage, biosensors and a variety of other applications. In this work, we present analytic and numerical calculations for oscillating electric and magnetic fields coupling with excitations in magnetic materials as well as metallic and dielectric materials, near their resonance frequencies. One of the problems with the miniaturization of signal processing components is that there is a cutoff frequency associated with the transverse electric (TE) mode in waveguides. However, it is usually the TE mode which is used to achieve nonreciprocity for devices such as isolators. As a first step to circumvent this problem we looked at the absorption of electromagnetic waves in an antiferromagnet and a ferrite when the incident wave is at an arbitrary angle with respect to the magnetization direction. We calculated reflectivity and attenuated total reflectivity and found absorption and nonreciprocity, asymmetric behavior for waves traveling in opposite directions, for a broad range of propagation angles. Subsequently we also performed calculations for a transverse magnetic mode in a waveguide. The wave was allowed to propagate at an arbitrary angle with respect to the magnetization direction of the ferrite in the waveguide. We again found nonreciprocity for a wide range of angles. Our results show that this system could be used as an on-chip isolator with isolation values over 75 dB/cm in the 50 GHz range. We explored another signal processing device operating in the GHz range: a nonlinear phase shifter. Using Fe as the magnetic material allows the phase shifter to operate over a wide frequency and power range. We found a differential phase shift of greater than 50° over 3 cm for this device. The theoretical results compared well with experimental measurements. Finally, we study surface plasmon polaritons propagating along a metallic

  10. Hyperthermal Carbon Dioxide Interactions with Self-Assembled Monolayer Surfaces


    from squalane and PFPE surfaces,[8,13] indicating a localized collision with a region of the surface with a finite effective mass. Nesbitt and co...distributions. Average final energies may also be obtained from the translational energy distributions. It was suggested by Nesbitt and co...In their work on CO2 molecules scattering from PFPE surfaces, Nesbitt and co-workers presented a two temperature (or “two-Boltzmann”) model for

  11. Resonance Fluorescence of Many Interacting Adatoms at a Metal Surface.


    a series of experiments in which the fluores - cence of an excited atom or molecule at a fixed distance from a metal surface (gold, silver and cooper...Theodore E. Madey Surface Chemistry Section Dr. Chia -wel Woo Department of Commerce Department of Physics National Bureau of Standards Northwestern

  12. The surface chemistry of metal-oxygen interactions

    Stokbro, Kurt; Baroni, Stefano


    We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials. For the clean surface, we present results for the equilibrium...

  13. Realization of quantifying interfacial interactions between a randomly rough membrane surface and a foulant particle.

    Chen, Jianrong; Lin, Hongjun; Shen, Liguo; He, Yiming; Zhang, Meijia; Liao, Bao-Qiang


    Quantification of interfacial interaction with randomly rough surface is the prerequisite to quantitatively understand and control the interface behaviors such as adhesion, flocculation and membrane fouling. In this study, it was found that membrane surface was randomly rough with obvious fractal characteristics. The randomly rough surface of membrane could be well reconstructed by the fractal geometry represented by a modified Weierstrass-Mandelbrot function. A novel method, which combined composite Simpson's approach, surface element integration method and approximation by computer programming, was developed. By using this method, this study provided the first realization of quantifying interfacial energy between randomly rough surface of membrane and a foulant particle. The calculated interactions with randomly rough surface of membrane were significantly different from those with smooth surface of membrane, indicating the significant effect of surface topography on interactions. This proposed method could be also potentially used to investigate various natural interface environmental phenomena.

  14. Surface-induced charge at the Ge (001) surface and its interaction with self-interstitials

    Kamiyama, Eiji; Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, B-9000 Gent (Belgium)


    The Ge (001) surface with dimer structure, is negatively charged while into the bulk, positive charges are observed even deeper than the fifteenth layer from the surface. This is different from the Si case. This charge distribution can lead to the repulsion of positively charged self-interstitials by the positively charged near surface layer in an implantation or irradiation process. Self-interstitial reflection by Ge surfaces had been proposed to explain the results of diffusion experiments during irradiation whereby positively charged self-interstitials are generated by collisions of highly energetic particles with Ge atoms. We investigated different Ge (001) surface comparing an as-cleaved surface with dangling bonds to a surface with dimer structure, and to a surface terminated by hydrogen atoms. The effect of these different surface terminations on the surface-induced charges in the near surface bulk were calculated by ab initio techniques.

  15. Plasmonics—the interaction of light with metal surface electrons

    Kroó, Norbert; Rácz, Péter


    The realization of light amplification by stimulated emission of radiation opened up an enormous wealth of potential new research and technologies in a broad wavelength range of electromagnetic waves. One of the new fields is plasmonics, based on the special properties of some materials with negative refractive index. In this case surface electromagnetic waves, coupled to surface electrons, the so-called surface plasmons can be generated. These waves among others represent a large enhancement of the EM field near the surface of the materials. The present paper illustrates some of the consequences of this phenomenon for a broad range of phenomena from ‘lasing’ to electron pairing. The latter is the basic condition for superconductivity, in our case found at room temperature. Measurements with a scanning tunneling microscope, furthermore electron and photon emission studies are the source of the presented experimental data.

  16. Controlling coverage of solution cast materials with unfavourable surface interactions

    Burlakov, V. M.


    Creating uniform coatings of a solution-cast material is of central importance to a broad range of applications. Here, a robust and generic theoretical framework for calculating surface coverage by a solid film of material de-wetting a substrate is presented. Using experimental data from semiconductor thin films as an example, we calculate surface coverage for a wide range of annealing temperatures and film thicknesses. The model generally predicts that for each value of the annealing temperature there is a range of film thicknesses leading to poor surface coverage. The model accurately reproduces solution-cast thin film coverage for organometal halide perovskites, key modern photovoltaic materials, and identifies processing windows for both high and low levels of surface coverage. © 2014 AIP Publishing LLC.

  17. Differentiating surface and bulk interactions in nanoplasmonic interferometric sensor arrays

    Zeng, Beibei; Bartoli, Filbert J


    Detecting specific target analytes and differentiating them from interfering background effects is a crucial but challenging task in complex multi-component solutions commonly encountered in environmental, chemical, biological, and medical sensing applications. Here we present a simple nanoplasmonic interferometric sensor platform that can differentiate the adsorption of a thin protein layer on the sensor surface (surface effects) from bulk refractive index changes (interfering background effects) at a single sensing spot, exploiting the different penetration depths of multiple propagating surface plasmon polaritons excited in the ring-hole nanostructures. A monolayer of bovine serum albumin (BSA) molecules with an effective thickness of 1.91nm is detected and differentiated from a 10-3 change in the bulk refractive index unit of the solution. The noise level of the retrieved real-time sensor output compares favorably with traditional prism-based surface plasmon resonance sensors, but is achieved using a sign...

  18. Interaction between surface and atmosphere in a convective boundary layer

    Garai, Anirban

    Solar heating of the surface causes the near surface air to warm up and with sufficient buoyancy it ascends through the atmosphere as surface-layer plumes and thermals. The cold fluid from the upper part of the boundary layer descends as downdrafts. The downdrafts and thermals form streamwise roll vortices. All these turbulent coherent structures are important because they contribute most of the momentum and heat transport. While these structures have been studied in depth, their imprint on the surface through energy budget in a convective atmospheric boundary layer has received little attention. The main objective of the present study is to examine the turbulence-induced surface temperature fluctuations for different surface properties and stratification. Experiments were performed to measure atmospheric turbulence using sonic anemometers, fine wire thermocouples and LIDAR; and surface temperature using an infra-red camera over grass and artificial turf fields. The surface temperature fluctuations were found to be highly correlated to the turbulent coherent structures and follow the processes postulated in the surface renewal theory. The spatio-temporal scales and advection speed of the surface temperature fluctuation were found to match with those of turbulent coherent structures. A parametric direct numerical simulation (DNS) study was then performed by solving the solid-fluid heat transport mechanism numerically for varying solid thermal properties, solid thickness and strength of stratification. Even though there were large differences in the friction Reynolds and Richardson numbers between the experiments and numerical simulations, similar turbulent characteristics were observed. The ejection (sweep) events tend to be aligned with the streamwise direction to form roll vortices with unstable stratification. The solid-fluid interfacial temperature fluctuations increase with the decreases in solid thermal inertia; and with the increase in solid thickness to

  19. Measurement of the interaction between the flow and the free surface of a liquid

    Okamoto, Koji [Univ. of Tokyo, Ibaraki (Japan); Schmidl, W.D.; Philip, O.G. [Texas A& M Univ., College Station, TX (United States)


    The interaction between the flow and free surface was evaluated measuring the velocity distribution and surface movement simultaneously. The test section was a rectangular tank having a free surface. A rectangular nozzle was set near the free surface, causing the wavy free surface condition. The flow under the free surface was visualized by a laser light sheet and small tracer particles. With image processing techniques, the movement of the free surface and the movement of the particles were simultaneously measured from the recorded images, resulting in the velocity distributions and surface locations. Then, the interactions between the flow and free surface were evaluated using the form of turbulent energy and surface-related turbulent values. By increasing the turbulent energy near the free surface, the fluctuations of the free surface height and the inclination of the free surface were increased. The higher fluctuation of horizontal velocity was related to the higher surface position and negative inclination. The image processing technique is found to be very useful to evaluate the interaction between free surface and flow.

  20. Earthquake Surface Fault Rupture Interaction with Building Foundations

    Oettle, Nicolas Karl


    Recent earthquakes have provided numerous examples of the devastating effects of earthquake surface fault rupture on structures. Several major cities are built in areas containing active faults that can break the ground surface (e.g., Los Angeles, Salt Lake City, San Diego, San Francisco, and Seattle). Along with the often spectacular observations of damage, examples of satisfactory performance of structures were also observed. These examples of satisfactory performance indicate that similar ...

  1. Quantitative visualization of droplet hot-surface interaction

    Erkan, Nejdet; Okamoto, Koji


    Up to this date liquid droplet impingement phenomenon onto hot surfaces has drawn massive attention from a broad spectrum of research fields, since its hydrodynamic and thermodynamic characteristics has profound importance for various industrial applications Although tremendous experimental and computational work exist in the literature, thermal-hydraulic mechanism of droplet impingement boiling on hot surfaces received several contradictory approaches due to the parametric sensitivity of the problem. To understand and to predict the physical mechanism, an experimental database including large amount of spatio-temporal data, which is formed by the tests performed under well-controlled BCs and high sensitive devices, is still a necessity. This study investigates the parametric variation of droplet boiling regimes due to the experimental BCs (e.g surface roughness, ambient pressure) by performing separate effect tests employing high-speed visualization system. Differences in the impingement boiling characteristics of water droplets on solid (with surface roughness) and liquid metal (without surface roughness) in film boiling regime are investigated. A unique quantitative velocity data inside the droplet at several surface temperatures including (Leidenfrost temperatures) captured by Particle Tracking Velocimetry (PTV). This data is a unique component for the validation of CFD simulations which are performed to resolve the phenomena.

  2. Interaction of rhyolite melts with monazite, xenotime, and zircon surfaces

    Rustad, James R.


    The interfacial contact region between a rhyolite melt and the accessory minerals monazite, xenotime, and zircon is investigated using molecular dynamics simulations. On all surfaces, major structural rearrangement extends about 1 nm into the melt from the interface. As evidenced by the structural perturbations in the ion distribution profiles, the affinity of the melt for the surface increases in going from monazite to xenotime to zircon. Alkali ions are enriched in the melt in contact with an inert wall, as well as at the mineral surfaces. Melt in contact with zircon has a particularly strong level of aluminum enrichment. In xenotime, the enrichment of aluminum is less than that in zircon, but still notable. In monazite, the aluminum enrichment in the contact layer is much less. It is expected that the relative surface energies of these accessory minerals will be a strong function of the aluminum content of the melt and that nucleation of zircon, in particular, would be easier for melts with higher aluminum concentration. The crystal growth rate for zircon is expected to be slower at a higher aluminum concentration because of the effectiveness of aluminum in solvating the zircon surface. The variable interfacial concentration profiles across the series of accessory minerals will likely affect the kinetics of trace element incorporation, as the trace elements must compete with the major elements for surface sites on the growing accessory minerals.

  3. Interactions of graphene oxide nanomaterials with natural organic matter and metal oxide surfaces.

    Chowdhury, Indranil; Duch, Matthew C; Mansukhani, Nikhita D; Hersam, Mark C; Bouchard, Dermont


    Interactions of graphene oxide (GO) nanomaterials with natural organic matter (NOM) and metal oxide surfaces were investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Three different types of NOM were studied: Suwannee River humic and fulvic acids (SRHA and SRFA) and alginate. Aluminum oxide surface was used as a model metal oxide surface. Deposition trends show that GO has the highest attachment on alginate, followed by SRFA, SRHA, and aluminum oxide surfaces, and that GO displayed higher interactions with all investigated surfaces than with silica. Deposition and release behavior of GO on aluminum oxide surface is very similar to positively charged poly-L-lysine-coated surface. Higher interactions of GO with NOM-coated surfaces are attributed to the hydroxyl, epoxy, and carboxyl functional groups of GO; higher deposition on alginate-coated surfaces is attributed to the rougher surface created by the extended conformation of the larger alginate macromolecules. Both ionic strength (IS) and ion valence (Na(+) vs Ca(2+)) had notable impact on interactions of GO with different environmental surfaces. Due to charge screening, increased IS resulted in greater deposition for NOM-coated surfaces. Release behavior of deposited GO varied significantly between different environmental surfaces. All surfaces showed significant release of deposited GO upon introduction of low IS water, indicating that deposition of GO on these surfaces is reversible. Release of GO from NOM-coated surfaces decreased with IS due to charge screening. Release rates of deposited GO from alginate-coated surface were significantly lower than from SRHA and SRFA-coated surfaces due to trapping of GO within the rough surface of the alginate layer.

  4. Casimir-Polder interaction of neutrons with metal or dielectric surfaces

    Gebhart, Valentin; Klatt, Juliane; Buhmann, Stefan Yoshi


    We predict a repulsive Casimir-Polder-type dispersion interaction between a single neutron and a metal or dielectric surface. Our model scenario assumes a single neutron subject to an external magnetic field. Due to its intrinsic magnetic moment, the neutron then forms a magnetisable two-level system which can exchange virtual photons with a nearby surface. The resulting dispersion interaction between a purely magnetic object (neutron) and a purely electric one (surface) is found to be repuls...

  5. Modelling of gas-surface interactions using atomistic approaches

    Violanda, M.


    The oxidation of Si is one the basic steps in the manufacture of microchips in electronic devices. With integrated circuits increasingly getting smaller, the controlled deposition of the thin insulating SiO layers becomes critical. During rf reactive magnetron sputter deposition of silicon suboxides, various relevant ionic and molecular Si- and O-containing species relevant are present in the reaction chamber. These species impinge on the deposition surface, i.e., the Si substrate, oxidizing it and then forms a thin insulating layer of SiOx material. Precise control of vapor deposition of Si and O containing species requires understanding of the deposition process at the atomic or molecular. Here ab-initio methods, mainly density functional theory based techniques, are used to theoretically investigate the ability of relevant molecules in gas phase to physically or chemically adsorb on the clean Si surface. The most stable (clean) Si surface model with p(2x2) reconstruction was utilized in this work. Relevant species for SiOx deposition are O2, SiO, SiO, as well as the Si and O atoms. O and O, the well-adsorbed species on the Si surface have adsorption energies up to -6.00 eV. The SiO molecule, which is abundant at the deposition chamber, is adsorbed on Si surface with adsorption energies up to -2.50 eV. While SiO molecule on Si surface has adsorption energies up to -4.90 eV. Various adsorption sites of both SiO and SiO on the Si surface were identified, showing negligible adsorption barrier, an indication that these molecules are readily adsorbed on the Si surface. Observed red-shifts in the vibrational frequencies of both the adsorbed SiO and SiO molecules, indicate weakening of the Si-O bonds. Simultaneous co-adsorption of O with a SiO molecule on the Si surface indicates an energy gain of -2.90 eV, higher than the energies gained when O and SiO are individually adsorbed, in case where O2 and SiO share the same Si surface atom to bond with. A SiO-precovered Si

  6. Surface interactions of cesium and boric acid with stainless steel

    Grossman-Canfield, N.


    In this report, the effects of cesium hydroxide and boric acid on oxidized stainless steel surfaces at high temperatures and near one atmosphere of pressure are investigated. This is the first experimental investigation of this chemical system. The experimental investigations were performed using a mass spectrometer and a mass electrobalance. Surfaces from the different experiments were examined using a scanning electron microscope to identify the presence of deposited species, and electron spectroscopy for chemical analysis to identify the species deposited on the surface. A better understanding of the equilibrium thermodynamics, the kinetics of the steam-accelerated volatilizations, and the release kinetics are gained by these experiments. The release rate is characterized by bulk vaporization/gas-phase mass transfer data. The analysis couples vaporization, deposition, and desorption of the compounds formed by cesium hydroxide and boric acid under conditions similar to what is expected during certain nuclear reactor accidents. This study shows that cesium deposits on an oxidized stainless steel surface at temperatures between 1000 and 1200 Kelvin. Cesium also deposits on stainless steel surfaces coated with boric oxide in the same temperature ranges. The mechanism for cesium deposition onto the oxide layer was found to involve the chemical reaction between cesium and chromate. Some revaporization in the cesium hydroxide-boric acid system was observed. It has been found that under the conditions given, boric acid will react with cesium hydroxide to form cesium metaborate. A model is proposed for this chemical reaction.

  7. Integrated modeling of groundwater–surface water interactions in a tile-drained agricultural field

    Rosemeijer, J.C.; Velde, van der Y.; McLaren, R.G.; Geer, van F.C.; Broers, H.P.; Bierkens, M.F.P.


    Understanding the dynamics of groundwater–surface water interaction is needed to evaluate and simulate water and solute transport in catchments. However, direct measurements of the contributions of different flow routes from specific surfaces within a catchment toward the surface water are rarely av

  8. Interaction of Serum Proteins with Surface of Hemodialysis Fiber Membranes

    Afrin, Rehana; Shirako, Yuji; Kishimoto, Kikuo; Ikai, Atsushi


    The poly(vinyl pyrrolidone)-covered hydrophilic surface of hollow-fiber membranes (fiber membrane, hereafter) for hemodialysis was mechanically probed using modified tips on an atomic force microscope (AFM) with covalent crosslinkers and several types of serum protein. The retraction part of many of the force extension (F-E) curves obtained with AFM tips coated with serum albumin had a long and smooth extension up to 200-300 nm indicating forced elongation of poly(vinyl pyrrolidone) chains. When fibrinogen-coated tips were used, long extension F-E curves up to 500 nm with multiple peaks were obtained in addition to smooth curves most likely reflecting the unfolding of fibrinogen molecules. The results indicated that individual polymer chains had a significant affinity toward serum proteins. The adhesion frequency of tips coated with serum proteins was lower on the poly(vinyl pyrrolidone) surface than on the uncoated hydrophobic polysulfone surface.

  9. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    Bealing, Clive R.


    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.

  10. Modeling Local Hygrothermal Interaction: Local surface transfer coefficients

    Steskens, Paul Wilhelmus Maria Hermanus; Janssen, Hans; Rode, Carsten


    Current models to predict heat, air and moisture (HAM) conditions in building components assume uniform boundary conditions, both for the temperature and relative humidity of the air in an indoor space as well as for the heat and moisture surface transfer coefficients. In order to obtain a reliable...... prediction of the HAM conditions in a building component, an accurate description of the indoor boundary conditions is required. This paper presents the modelling of the local indoor environmental conditions, using a (sub)zonal airflow model, focussing on the prediction of the local interior surface heat...

  11. Scattering approach to dispersive atom-surface interactions

    Dalvit, Diego [Los Alamos National Laboratory; Messina, Riccardo [LAB KASTLER BROSSEL; Maia Neto, Paulo [INSTITUTO DE FISICA UFRJ; Lambrecht, Astrid [LAB KASTLER BROSSEL; Reynaud, Serge [LAB KASTLER BROSSEL


    We develop the scattering approach for the dispersive force on a ground state atom on top of a corrugated surface. We present explicit results to first order in the corrugation amplitude. A variety of analytical results are derived in different limiting cases, including the van der Waals and Casimir-Polder regimes. We compute numerically the exact first-order dispersive potential for arbitrary separation distances and corrugation wavelengths, for a Rubidium atom on top of a silicon or gold corrugated surface. We consider in detail the correction to the proximity force approximation, and present a very simple approximation algorithm for computing the potential.

  12. Interaction of surface-modified silica nanoparticles with clay minerals

    Cigdem Omurlu


    Full Text Available Abstract In this study, the adsorption of 5-nm silica nanoparticles onto montmorillonite and illite is investigated. The effect of surface functionalization was evaluated for four different surfaces: unmodified, surface-modified with anionic (sulfonate, cationic (quaternary ammonium (quat, and nonionic (polyethylene glycol (PEG surfactant. We employed ultraviolet–visible spectroscopy to determine the concentration of adsorbed nanoparticles in conditions that are likely to be found in subsurface reservoir environments. PEG-coated and quat/PEG-coated silica nanoparticles were found to significantly adsorb onto the clay surfaces, and the effects of electrolyte type (NaCl, KCl and concentration, nanoparticle concentration, pH, temperature, and clay type on PEG-coated nanoparticle adsorption were studied. The type and concentration of electrolytes were found to influence the degree of adsorption, suggesting a relationship between the interlayer spacing of the clay and the adsorption ability of the nanoparticles. Under the experimental conditions reported in this paper, the isotherms for nanoparticle adsorption onto montmorillonite at 25 °C indicate that adsorption occurs less readily as the nanoparticle concentration increases.

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

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


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

  14. Protein-Protein Interaction Site Predictions with Three-Dimensional Probability Distributions of Interacting Atoms on Protein Surfaces

    Chen, Ching-Tai; Peng, Hung-Pin; Jian, Jhih-Wei; Tsai, Keng-Chang; Chang, Jeng-Yih; Yang, Ei-Wen; Chen, Jun-Bo; Ho, Shinn-Ying; Hsu, Wen-Lian; Yang, An-Suei


    Protein-protein interactions are key to many biological processes. Computational methodologies devised to predict protein-protein interaction (PPI) sites on protein surfaces are important tools in providing insights into the biological functions of proteins and in developing therapeutics targeting the protein-protein interaction sites. One of the general features of PPI sites is that the core regions from the two interacting protein surfaces are complementary to each other, similar to the interior of proteins in packing density and in the physicochemical nature of the amino acid composition. In this work, we simulated the physicochemical complementarities by constructing three-dimensional probability density maps of non-covalent interacting atoms on the protein surfaces. The interacting probabilities were derived from the interior of known structures. Machine learning algorithms were applied to learn the characteristic patterns of the probability density maps specific to the PPI sites. The trained predictors for PPI sites were cross-validated with the training cases (consisting of 432 proteins) and were tested on an independent dataset (consisting of 142 proteins). The residue-based Matthews correlation coefficient for the independent test set was 0.423; the accuracy, precision, sensitivity, specificity were 0.753, 0.519, 0.677, and 0.779 respectively. The benchmark results indicate that the optimized machine learning models are among the best predictors in identifying PPI sites on protein surfaces. In particular, the PPI site prediction accuracy increases with increasing size of the PPI site and with increasing hydrophobicity in amino acid composition of the PPI interface; the core interface regions are more likely to be recognized with high prediction confidence. The results indicate that the physicochemical complementarity patterns on protein surfaces are important determinants in PPIs, and a substantial portion of the PPI sites can be predicted correctly with

  15. Boundary Slip and Surface Interaction: A Lattice Boltzmann Simulation

    CHEN Yan-Yan; YI Hou-Hui; LI Hua-Bing


    The factors affecting slip length in Couette geometry flows are analysed by means of a two-phase mesoscopic lattice Boltzmann model including non-ideal fluid-fluid and fluid-wall interactions.The main factors influencing the boundary slip are the strength of interactions between fluid-fluid and fluid-wall particles.Other factors,such as fluid viscosity,bulk pressure may also change the slip length.We find that boundary slip only occurs under a certain density(bulk pressure).If the density is large enough,the slip length will tend to zero.In our simulations,a low density layer near the wall does not need to be postulated a priori but emerges naturally from the underlying non-ideal mesoscopic dynamics.It is the low density layer that induces the boundary slip.The results may be helpful to understand recent experimental observations on the slippage of micro flows.

  16. Polymers' surface interactions with molten iron: A theoretical study

    Assadi, M. Hussein N.; Sahajwalla, Veena


    Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work, we examined the interaction of two high production polymers i.e. polyurethane and polysulfide with molten iron using ab initio molecular dynamics simulation. We demonstrate that both polymers can be used as carburizers for molten iron. Additionally, we found that light weight H2 and CHx molecules were released as by-products of the polymer-molten iron interaction. The outcomes of this study will have applications in the carburization of molten iron during ladle metallurgy and waste plastic injection in electric arc furnace.

  17. A new method for modeling rough membrane surface and calculation of interfacial interactions.

    Zhao, Leihong; Zhang, Meijia; He, Yiming; Chen, Jianrong; Hong, Huachang; Liao, Bao-Qiang; Lin, Hongjun


    Membrane fouling control necessitates the establishment of an effective method to assess interfacial interactions between foulants and rough surface membrane. This study proposed a new method which includes a rigorous mathematical equation for modeling membrane surface morphology, and combination of surface element integration (SEI) method and the composite Simpson's approach for assessment of interfacial interactions. The new method provides a complete solution to quantitatively calculate interfacial interactions between foulants and rough surface membrane. Application of this method in a membrane bioreactor (MBR) showed that, high calculation accuracy could be achieved by setting high segment number, and moreover, the strength of three energy components and energy barrier was remarkably impaired by the existence of roughness on the membrane surface, indicating that membrane surface morphology exerted profound effects on membrane fouling in the MBR. Good agreement between calculation prediction and fouling phenomena was found, suggesting the feasibility of this method.

  18. Interaction between motion of free fluid surfaces and ship motions

    Lamba, D.; Duse, A.; Varsami, C.; Hanzu-Pazara, R.


    This scientific research presents very important aspects of the liquefying process of bulk cargo carried on board merchant ship which may lead to loss of the intact stability of bulk carriers, with serious consequences for the safety of ships and their crew. We are going to present an analytical modelling, modal analysis and finite elements analysis applied in the hydrodynamics of the ship in the water environment, when realising a complex model 3D of the ship’s bulkheads by modelling with finite volumes with the purpose of emphasising these walls’ behaviour when on board the bulk carrier there is a sloshing effect due to free liquid surfaces in the ship’s cargo holds and we also performed a complex study regarding the structural answer of transverse bulkheads of the cargo holds due to the impact of free liquid surfaces.

  19. On the interactions of micro-swimmers with surfaces

    Lushi, Enkeleida


    Solid boundaries alter both motion and spatial distribution of microorganisms in ways that are currently not completely understood. We present novel micro-swimmer models and simulations able to display correct features seen in experiments such as bacteria circling near surfaces or micro-algae scattering from them. For pushers like bacteria we show that the correct flow singularity is more complex than a force dipole. For bi-flagellates like micro-algae we show that their behavior at surfaces results from a nuanced interplay of flagellar contact, hydrodynamics, noise and cell spinning, with the swimmer geometry being a crucial component. Our results compare well with the most recent experimental data and suggest ways of designing multi-swimmer simulations that capture the correct physics.

  20. Dust generation at interaction of plasma jet with surfaces

    Ticos, Catalin; Toader, Dorina; Banu, Nicoleta; Scurtu, Adrian; Oane, Mihai


    Coatings of W and C with widths of a few microns will be exposed to plasma jet for studying the erosion of the surface and detachment of micron size dust particles. A coaxial plasma gun has been built inside a vacuum chamber for producing supersonic plasma jets. Its design is based on a 50 kJ coaxial plasma gun which has been successfully used for accelerating hypervelocity dust. Initial shots were carried out for a capacitor bank with C = 12 μF and charged up to 2 kV. Currents of tens of amps were measured with a Rogowsky coil and plasma flow speeds of 4 km/s were inferred from high-speed images of jet propagation. An upgrade consisting in adding capacitors in parallel will be performed in order to increase the energy up to 2 kJ. A coil will be installed at the gun muzzle to compress the plasma flow and increase the energy density of the jet on the sample surface. A CCD camera with a maximum recording speed of 100 k fps and a maximum resolution of 1024 × 1024 pixels was set for image acquisition of the plasma and dust. A laser system used to illuminate the ejected dust from the surface includes a laser diode emitting at 650 nm with a beam power of 25 mW. The authors acknowledge support from EURATOM WP13-IPH-A03-P2-02-BS22.

  1. Nanoparticle generation and interactions with surfaces in vacuum systems

    Khopkar, Yashdeep

    Extreme ultraviolet lithography (EUVL) is the most likely candidate as the next generation technology beyond immersion lithography to be used in high volume manufacturing in the semiconductor industry. One of the most problematic areas in the development process is the fabrication of mask blanks used in EUVL. As the masks are reflective, there is a chance that any surface aberrations in the form of bumps or pits could be printed on the silicon wafers. There is a strict tolerance to the number density of such defects on the mask that can be used in the final printing process. Bumps on the surface could be formed when particles land on the mask blank surface during the deposition of multiple bi-layers of molybdenum and silicon. To identify, and possibly mitigate the source of particles during mask fabrication, SEMATECH investigated particle generation in the VEECO Nexus deposition tool. They found several sources of particles inside the tool such as valves. To quantify the particle generation from vacuum components, a test bench suitable for evaluating particle generation in the sub-100 nm particle size range was needed. The Nanoparticle test bench at SUNY Polytechnic Institute was developed as a sub-set of the overall SEMATECH suite of metrology tools used to identify and quantify sources of particles inside process tools that utilize these components in the semiconductor industry. Vacuum valves were tested using the test bench to investigate the number, size and possible sources of particles inside the valves. Ideal parameters of valve operation were also investigated using a 300-mm slit valve with the end goal of finding optimized parameters for minimum particle generation. SEMATECH also pursued the development of theoretical models of particle transport replicating the expected conditions in an ion beam deposition chamber assuming that the particles were generated. In the case of the ion beam deposition tool used in the mask blank fabrication process, the ion

  2. Beam interactions with surface waves and higher-order modes in oversized backward wave oscillators

    Ogura, Kazuo; Kojima, Akihiko; Kawabe, Fumiaki; Yambe, Kiyoyuki [Niigata University, Niigata (Japan); Amin, Ruhul [Islamic University of Technology, Gazipur (Bangladesh)


    Beam interactions with surface waves and higher-order modes in an oversized backward wave oscillator (BWO) are studied. In addition to the well-known Cherenkov interaction, the slow cyclotron interaction occurs due to transverse perturbations of the electron beam. The Cherenkov interaction dominates the slow cyclotron interaction. Growth rates of both the interactions for the higher order modes are small compared with those for the surface-wave modes in an oversized BWO. The coaxial slow-wave structure exhibits a reduced number of higher-order modes, which consequently reduces the mode competition problem and improves beam interactions with higher order modes. For higher values of beam currents, the slow cyclotron wave grows at a faster rate than the Cherenkov waves.

  3. Substrate-mediated interactions and intermolecular forces between molecules adsorbed on surfaces.

    Sykes, E Charles H; Han, Patrick; Kandel, S Alex; Kelly, Kevin F; McCarty, Gregory S; Weiss, Paul S


    Adsorbate interactions and reactions on metal surfaces have been investigated using scanning tunneling microscopy. The manners in which adsorbates perturb the surface electronic structure in their vicinity are discussed. The effects these perturbations have on other molecules are shown to be important in overlayer growth. Interactions of molecules with surface steps are addressed, and each molecule's electron affinity is shown to dictate its adsorption sites at step edges. Standing waves emanating from steps are demonstrated to effect transient molecular adsorption up to 40 A away from the step edge. Halobenzene derivatives are used to demonstrate how the surface is important in aligning reactive intermediates.

  4. Surface interactions with electromagnetic spectrum relevant to solar thermal propulsion

    Bonometti, Joseph Alexander John


    Elements of solar thermal rocket propulsion systems were experimentally examined to quantify the most significant physical parameters related to concentrating and capturing solar energy. A detailed examination of the sun's electromagnetic flux impingement upon a solar concentrator, redirection to a secondary reflector or refractor optic and absorption in an opaque cavity surface are presented. Research performed includes the analysis and design of a unique high temperature solar laboratory at the University of Alabama in Huntsville, its construction and subsequent operation. The entire facility was a prerequisite to conducting this experimental research and is the result of an initial two-year research effort. Four primary elements were experimentally examined and their relationship to the solar heating profile analyzed to optimize it for use in a solar thermal upper stage. The first was the comparison of concentrator types to define the incident energy profile with the conclusion that their type or quality was insignificant to the thermal heating profile in an absorber cavity. Rigid, thin-film and Fresnel concentrators were experimentally assessed. The second element was the evaluation of the absorber geometry's length-to-diameter ratio of a cylindrical cavity and included the addition of a secondary optic. The secondary optic was recognized as a requirement in the solar thermal rocket and could either improve the flux distribution on the cavity wall using a refractor with extractor rod, or hinder it as in using a parabolic reflector. The third was direct measurement of absorber material properties at elevated temperatures. Reflectivity, absorptivity and emissivity were determined for rhenium at 1000 Kelvin. The reflectivity measurements included both diffuse and specular reflection components and sample coupons of rhenium and niobium were shown to decrease in reflectivity when heated to temperatures approaching 1200 degrees Kelvin. The methodology was unique in

  5. Interaction mechanism between hydrophobic and hydrophilic surfaces: using polystyrene and mica as a model system.

    Faghihnejad, Ali; Zeng, Hongbo


    The interactions between hydrophobic and hydrophilic molecules, particles, or surfaces occur in many biological phenomena and industrial processes. In this work, polystyrene (PS) and mica were chosen as a model system to investigate the interaction mechanism between hydrophilic and hydrophobic surfaces. Using a surface forces apparatus (SFA) coupled with a top-view optical microscope, interaction forces between PS and mica surfaces were directly probed in five different electrolyte solutions (i.e., NaCl, CaCl2, NaOH, HCl, and CH3COOH) of various concentrations. Long-range repulsion was observed in low electrolyte concentration (e.g., 0.001 M) which was mainly due to the presence of microscopic and submicroscopic bubbles on PS surface. A modified Derjaguin-Landau-Verwey-Overbeek (DLVO) theory well fits the interaction forces by taking into account the effect of bubbles on PS surface. The range of the repulsion was dramatically reduced in 1.0 M solutions of NaCl, CaCl2, and NaOH but did not significantly change in 1.0 M HCl and CH3COOH, which was due to ion specificity effect on the formation and stability of bubbles on PS surface. The range of repulsion was also significantly reduced to forces dominate the interaction between hydrophilic surface (i.e., mica) and hydrophobic polymer (i.e., PS), while the types of electrolytes (ion specificity), electrolyte concentration, degassing, and surface hydrophobicity can significantly affect the formation and stability of bubbles on the interacting surfaces, thus affecting the range and magnitude of the interaction forces.

  6. Understanding small biomolecule-biomaterial interactions: a review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces.

    Costa, Dominique; Garrain, Pierre-Alain; Baaden, Marc


    Interactions between biomolecules and inorganic surfaces play an important role in natural environments and in industry, including a wide variety of conditions: marine environment, ship hulls (fouling), water treatment, heat exchange, membrane separation, soils, mineral particles at the earth's surface, hospitals (hygiene), art and buildings (degradation and biocorrosion), paper industry (fouling) and more. To better control the first steps leading to adsorption of a biomolecule on an inorganic surface, it is mandatory to understand the adsorption mechanisms of biomolecules of several sizes at the atomic scale, that is, the nature of the chemical interaction between the biomolecule and the surface and the resulting biomolecule conformations once adsorbed at the surface. This remains a challenging and unsolved problem. Here, we review the state of art in experimental and theoretical approaches. We focus on metallic biomaterial surfaces such as TiO(2) and stainless steel, mentioning some remarkable results on hydroxyapatite. Experimental techniques include atomic force microscopy, surface plasmon resonance, quartz crystal microbalance, X-ray photoelectron spectroscopy, fluorescence microscopy, polarization modulation infrared reflection absorption spectroscopy, sum frequency generation and time of flight secondary ion mass spectroscopy. Theoretical models range from detailed quantum mechanical representations to classical forcefield-based approaches.

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

    Sakata, Sho; Inoue, Yuuki; Ishihara, Kazuhiko


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

  8. Interaction of ethanol and water with the {1014} surface of calcite

    Cooke, David; Gray, R J; Sand, K K;


    Molecular dynamics simulations have been used to model the interaction between ethanol, water, and the {1014} surface of calcite. Our results demonstrate that a single ethanol molecule is able to form two interactions with the mineral surface (both Ca-O and O-H), resulting in a highly ordered......, stable adsorption layer. In contrast, a single water molecule can only form one or other of these interactions and is thus less well bound, resulting in a more unstable adsorption layer. Consequently, when competitive adsorption is considered, ethanol dominates the adsorption layer that forms even when...... the starting configuration consists of a complete monolayer of water at the surface. The computational results are in good agreement with the results from atomic force microscopy experiments where it is observed that a layer of ethanol remains attached to the calcite surface, decreasing its ability to interact...

  9. A structural study of porphyrins interacting with a metallic surface

    Brede, Jens; Hoffmann, Germar; Wiesendanger, Roland [Institut of Applied Physics, University of Hamburg (Germany)


    A porphyrin is a heterocyclic macrocycle derived from pyrrolic subunits interconnected via methine bridges. Porphyrins are an ubiquitous class of naturally occurring compounds with important biological representatives including hemes and chlorophylls. We prepared various tetra phenyl prophyrins (TPP) with different central metal (M) ions on metallic substrates. The molecular systems were investigated by scanning tunnelling microscopy and spectroscopy. The experiments were performed in a home-built low temperature STM working at 6 K in ultra-high vacuum conditions. Upon deposition of porphyrins on metal substrates the aromatic core of the molecule may undergo a structural deformation depending on the details of the molecule-substrate interaction. We will discuss the structural conformation of TPPs and their electronic properties.

  10. Interaction of hydrocarbon monolayer surfaces across n-alkanes: A steric repulsion

    Herder, Christina E.; Ninham, Barry W.; Christenson, Hugo K.


    We present results of force measurements between hydrocarbon monolayer surfaces across n-alkanes (hexane, decane, and tetradecane). The interaction is qualitatively different from that of any previously studied system and, in particular, bears no resemblance to an oscillatory solvation force. Instead, the force is repulsive from about 2.5 nm, with the exception of a shallow minimum just outside a force maximum at 0.8-0.9 nm. At smaller separations the force becomes attractive and there is a weak adhesion at contact. We suggest that the force law is due to a steric effect—a repulsive interaction originating in restrictions on chain conformations of the alkanes at small surface separations. This interaction is accessible via simple mean-field theories. The similarity of the liquid-liquid and liquid-surface interactions allows this to dominate over solvation effects. The results are of significance for interaggregate interactions in lamellar liquid crystals, microemulsions, and surfactant-stabilized dispersions.

  11. Spectroscopic detection of atom-surface interactions in an atomic vapour layer with nanoscale thickness

    Whittaker, K A; Hughes, I G; Sargsyan, A; Sarkisyan, D; Adams, C S


    We measure the resonance line shape of atomic vapor layers with nanoscale thickness confined between two sapphire windows. The measurement is performed by scanning a probe laser through resonance and collecting the scattered light. The line shape is dominated by the effects of Dicke narrowing, self-broadening, and atom-surface interactions. By fitting the measured line shape to a simple model we discuss the possibility to extract information about the atom-surface interaction.

  12. Improving Acousto-Optical Interaction by Mechanical Resonators on a Surface

    Dühring, Maria Bayard; Laude, Vincent; Khelif, Abdelkrim

    The finite element method is employed to model surface acoustic waves generated by high aspect ratio electrodes and their interaction with an optical wave in a waveguide. With a periodic model it is first shown that these electrodes act as a mechanical resonator, which introduces several confined...... types of surface acoustic waves compared to using a conventional interdigital transducer with thin electrodes. Thus, this indicates a way to improve acousto-optical interaction for integrated modulators....

  13. Casimir-Polder interaction of neutrons with metal or dielectric surfaces

    Gebhart, Valentin; Buhmann, Stefan Yoshi


    We predict a repulsive Casimir-Polder-type dispersion interaction between a single neutron and a metal or dielectric surface. Our model scenario assumes a single neutron subject to an external magnetic field. Due to its intrinsic magnetic moment, the neutron then forms a magnetisable two-level system which can exchange virtual photons with a nearby surface. The resulting dispersion interaction between a purely magnetic object (neutron) and a purely electric one (surface) is found to be repulsive. Its magnitude is considerably smaller than than the standard atom-surface Casimir-Polder force due to the magnetic nature of the interaction and the smallness of the electron-to-neutron mass ratio. Nevertheless, we show that it can be comparable to the gravitational potential of the same surface.

  14. Significance of nano- and microtopography for cell-surface interactions in orthopaedic implants.

    Jäger, M; Zilkens, C; Zanger, K; Krauspe, R


    Cell-surface interactions play a crucial role for biomaterial application in orthopaedics. It is evident that not only the chemical composition of solid substances influence cellular adherence, migration, proliferation and differentiation but also the surface topography of a biomaterial. The progressive application of nanostructured surfaces in medicine has gained increasing interest to improve the cytocompatibility and osteointegration of orthopaedic implants. Therefore, the understanding of cell-surface interactions is of major interest for these substances. In this review, we elucidate the principle mechanisms of nano- and microscale cell-surface interactions in vitro for different cell types onto typical orthopaedic biomaterials such as titanium (Ti), cobalt-chrome-molybdenum (CoCrMo) alloys, stainless steel (SS), as well as synthetic polymers (UHMWPE, XLPE, PEEK, PLLA). In addition, effects of nano- and microscaled particles and their significance in orthopaedics were reviewed. The significance for the cytocompatibility of nanobiomaterials is discussed critically.


    Dr.Amartya Kumar Bhattacharya and G.Akin Bolaji


    Full Text Available Surface and groundwater interaction is an important aspect of the hydrologic cycle that borders on the watershed assessment, protection and restoration. In groundwater/surface water interactions, the groundwater component is much greater than the surface water but is much less visible and attracts less public interest. The mixing between surface and groundwater enables them to import their characteristics upon one another thereby counting a change in their parameters. Groundwater interacts with surface water in nearly all landscapes, ranging from small streams to major river valleys. Many scientists have studied the physical aspects of groundwater/surface water interactions, but it is in recent times that these interactions have been looked upon in relation to their ecological implications. With the coming of a more holistic approach to environmental flows and environmental protection, surface water/groundwater (SW/GW interactions should receive heightened attention at multidisciplinary scale and more so, by policy makers and watershed managers. It is generally understood in conceptual form that surface water therefore has the ability to enhance or detract from groundwater quality and vice versa, yet little is known about the processes by which these two entities interact (Gardener, 1988. In the past, emphasis has been placed on studying the physical and chemical effects that groundwater has on surface water but it is also important to look at the ecological role surface water and groundwater interactions can play in maintenance of environmental flows in a river basin. In area where surface water and groundwater directly interacts, the important issue commonly raised in recent times are not only concern with water quality but related with ecology and biodiversity. Therefore, there is a need for thorough understanding of the surface water and groundwater interactions within catchments so as to enhance the sustainable development and management of

  16. Asymmetric electrostatic and hydrophobic-hydrophilic interaction forces between mica surfaces and silicone polymer thin films.

    Donaldson, Stephen H; Das, Saurabh; Gebbie, Matthew A; Rapp, Michael; Jones, Louis C; Roiter, Yuri; Koenig, Peter H; Gizaw, Yonas; Israelachvili, Jacob N


    We have synthesized model hydrophobic silicone thin films on gold surfaces by a two-step covalent grafting procedure. An amino-functionalized gold surface reacts with monoepoxy-terminated polydimethylsiloxane (PDMS) via a click reaction, resulting in a covalently attached nanoscale thin film of PDMS, and the click chemistry synthesis route provides great selectivity, reproducibility, and stability in the resulting model hydrophobic silicone thin films. The asymmetric interaction forces between the PDMS thin films and mica surfaces were measured with the surface forces apparatus in aqueous sodium chloride solutions. At an acidic pH of 3, attractive interactions are measured, resulting in instabilities during both approach (jump-in) and separation (jump-out from adhesive contact). Quantitative analysis of the results indicates that the Derjaguin-Landau-Verwey-Overbeek theory alone, i.e., the combination of electrostatic repulsion and van der Waals attraction, cannot fully describe the measured forces and that the additional measured adhesion is likely due to hydrophobic interactions. The surface interactions are highly pH-dependent, and a basic pH of 10 results in fully repulsive interactions at all distances, due to repulsive electrostatic and steric-hydration interactions, indicating that the PDMS is negatively charged at high pH. We describe an interaction potential with a parameter, known as the Hydra parameter, that can account for the extra attraction (low pH) due to hydrophobicity as well as the extra repulsion (high pH) due to hydrophilic (steric-hydration) interactions. The interaction potential is general and provides a quantitative measure of interfacial hydrophobicity/hydrophilicity for any set of interacting surfaces in aqueous solution.

  17. Antibody-ligand interactions for hydrophobic charge-induction chromatography: a surface plasmon resonance study.

    Cheng, Fang; Li, Ming-Yang; Wang, Han-Qi; Lin, Dong-Qiang; Qu, Jing-Ping


    This article describes the use of surface plasmon resonance (SPR) spectroscopy to study antibody-ligand interactions for hydrophobic charge-induction chromatography (HCIC) and its versatility in investigating the surface and solution factors affecting the interactions. Two density model surfaces presenting the HCIC ligand (mercapto-ethyl-pyridine, MEP) were prepared on Au using a self-assembly technique. The surface chemistry and structure, ionization, and protein binding of such model surfaces were characterized by X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS), contact-angle titration, and SPR, respectively. The influences of the surface and solution factors, e.g., ligand density, salt concentration, and solution pH, on protein adsorption were determined by SPR. Our results showed that ligand density affects both equilibrium and dynamic aspects of the interactions. Specifically, a dense ligand leads to an increase in binding strength, rapid adsorption, slow desorption, and low specificity. In addition, both hydrophobic interactions and hydrogen bonding contribute significantly to the protein adsorption at neutral pH, while the electrostatic repulsion is overwhelmed under acidic conditions. The hydrophobic interaction at a high concentration of lyotropic salt would cause drastic conformational changes in the adsorbed protein. Combined with the self-assembly technique, SPR proves to be a powerful tool for studying the interactions between an antibody and a chromatographic ligand.

  18. DFT study on the galvanic interaction between pyrite (100) and galena (100) surfaces

    Ke, Baolin; Li, Yuqiong; Chen, Jianhua; Zhao, Cuihua; Chen, Ye


    The galvanic interaction between pyrite and galena surface has been investigated using density functional theory (DFT) method. The calculated results show that galvanic interactions between pyrite and galena surface are decreased with the increase of contact distance. The galvanic interactions still occurs even the distance larger than the sum of two atoms radius (≈2.8 Å), and the limit distance of galvanic interaction between galena and pyrite surface is about 10 Å, which is consistent with the quantum tunneling effect. Through Mulliken charge population calculation, it is found that electrons transfer from galena to pyrite. For galena surface, Pb 6s and 6p states lose electrons and S 3p state loses a small amount of electrons, which causes the electron loss of galena. For pyrite surface, Fe 4p state obtains large numbers of electrons, resulting in the decrease of positive charge of Fe atom. However, the 3p state of S atom loses a small numbers of electrons. The reactivity of mineral surface has also been studied by calculating the frontier orbitals of minerals. Results suggest that the highest occupied molecular orbital (HOMO) coefficients of galena are increased whereas those of pyrite are decreased with the enhancing galvanic interaction, indicating that the oxidation of galena surface would be enhanced due to the galvanic interaction. The Fukui indices and dual descriptor values of surface atoms suggest that the nucleophilicity of the galena surface increases, meanwhile, the electrophilicity of pyrite surface increases with the decrease of the contact distance. In addition, the density of states (DOS) of atoms results show that the activity of electrons in Pb 6s and 6p orbitals enhances while the activity of electrons in Fe 3d orbitals weaken due to the galvanic contact between minerals.

  19. SGP Cloud and Land Surface Interaction Campaign (CLASIC): Science and Implementation Plan

    MA Miller; R Avissar; LK Berg; SA Edgerton; ML Fischer; T Jackson; B.Kustas; PJ Lamb; GM McFarquhar; Q Min; B Schmid; MS Torn; DD Turner


    The Cloud and Land Surface Interaction Campaign is a field experiment designed to collect a comprehensive data set that can be used to quantify the interactions that occur between the atmosphere, biosphere, land surface, and subsurface. A particular focus will be on how these interactions modulate the abundance and characteristics of small and medium size cumuliform clouds that are generated by local convection. These interactions are not well understood and are responsible for large uncertainties in global climate models, which are used to forecast future climate states. The campaign will be conducted from June 8 to June 30, 2007, at the U.S. Department of Energy’s Atmospheric Radiation Measurement Climate Research Facility Southern Great Plains site. Data will be collected using eight aircraft equipped with a variety of specialized sensors, four specially instrumented surface sites, and two prototype surface radar systems. The architecture of Cloud and Land Surface Interaction Campaign includes a high-altitude surveillance aircraft and enhanced vertical thermodynamic and wind profile measurements that will characterize the synoptic scale structure of the clouds and the land surface within the Atmospheric Radiation Measurement Climate Research Facility Southern Great Plains site. Mesoscale and microscale structures will be sampled with a variety of aircraft, surface, and radar observations.

  20. Interaction of Lubricin with Collagen II Surfaces: Adsorption, Friction, and Normal Forces

    Chang, Debby P.; Guilak, Farshid; Jay, Gregory; Zauscher, Stefan


    One of the major constituents of the synovial fluid that is thought to be responsible for chondroprotection and boundary lubrication is the glycoprotein lubricin (PRG4); however, the molecular mechanisms by which lubricin carries out its critical functions still remain largely unknown. We hypothesized that the interaction of lubricin with type II collagen, the main component of the cartilage extracellular matrix, results in enhanced tribological and wear properties. In this study, we examined: i) the molecular details by which lubricin interacts with type II collagen and how binding is related to boundary lubrication and adhesive interactions; and, ii) whether collagen structure can affect lubricin adsorption and its chondroprotective properties. We found that lubricin adsorbs strongly onto denatured, amorphous, and fibrillar collagen surfaces. Furthermore, we found large repulsive interactions between the collagen surfaces in presence of lubricin, which increased with increasing lubricin concentration. Lubricin attenuated the large friction and also the long-range adhesion between fibrillar collagen surfaces. Interestingly, lubricin adsorbed onto and mediated the frictional response between the denatured and native amorphous collagen surfaces equally and showed no preference on the supramolecular architecture of collagen. However, the coefficient of friction was lowest on fibrillar collagen in the presence of lubricin. We speculate that an important role of lubricin in mediating interactions at the cartilage surface is to attach to the cartilage surface and provide a protective coating that maintains the contacting surfaces in a sterically repulsive state. PMID:24406099

  1. Interaction of lubricin with type II collagen surfaces: adsorption, friction, and normal forces.

    Chang, Debby P; Guilak, Farshid; Jay, Gregory D; Zauscher, Stefan


    One of the major constituents of the synovial fluid that is thought to be responsible for chondroprotection and boundary lubrication is the glycoprotein lubricin (PRG4); however, the molecular mechanisms by which lubricin carries out its critical functions still remain largely unknown. We hypothesized that the interaction of lubricin with type II collagen, the main component of the cartilage extracellular matrix, results in enhanced tribological and wear properties. In this study, we examined: (i) the molecular details by which lubricin interacts with type II collagen and how binding is related to boundary lubrication and adhesive interactions; and (ii) whether collagen structure can affect lubricin adsorption and its chondroprotective properties. We found that lubricin adsorbs strongly onto denatured, amorphous, and fibrillar collagen surfaces. Furthermore, we found large repulsive interactions between the collagen surfaces in presence of lubricin, which increased with increasing lubricin concentration. Lubricin attenuated the large friction and also the long-range adhesion between fibrillar collagen surfaces. Interestingly, lubricin adsorbed onto and mediated the frictional response between the denatured and native amorphous collagen surfaces equally and showed no preference on the supramolecular architecture of collagen. However, the coefficient of friction was lowest on fibrillar collagen in the presence of lubricin. We speculate that an important role of lubricin in mediating interactions at the cartilage surface is to attach to the cartilage surface and provide a protective coating that maintains the contacting surfaces in a sterically repulsive state.

  2. Interactions of bluff-body obstacles with turbulent airflows affecting evaporative fluxes from porous surfaces

    Haghighi, Erfan; Or, Dani


    Bluff-body obstacles interacting with turbulent airflows are common in many natural and engineering applications (from desert pavement and shrubs over natural surfaces to cylindrical elements in compact heat exchangers). Even with obstacles of simple geometry, their interactions within turbulent airflows result in a complex and unsteady flow field that affects surface drag partitioning and transport of scalars from adjacent evaporating surfaces. Observations of spatio-temporal thermal patterns on evaporating porous surfaces adjacent to bluff-body obstacles depict well-defined and persistent zonation of evaporation rates that were used to construct a simple mechanistic model for surface-turbulence interactions. Results from evaporative drying of sand surfaces with isolated cylindrical elements (bluff bodies) subjected to constant turbulent airflows were in good agreement with model predictions for localized exchange rates. Experimental and theoretical results show persistent enhancement of evaporative fluxes from bluff-rough surfaces relative to smooth flat surfaces under similar conditions. The enhancement is attributed to formation of vortices that induce a thinner boundary layer over part of the interacting surface footprint. For a practical range of air velocities (0.5-4.0 m/s), low-aspect ratio cylindrical bluff elements placed on evaporating sand surfaces enhanced evaporative mass losses (relative to a flat surface) by up to 300% for high density of elements and high wind velocity, similar to observations reported in the literature. Concepts from drag partitioning were used to generalize the model and upscale predictions to evaporation from surfaces with multiple obstacles for potential applications to natural bluff-rough surfaces.

  3. Cellular interactions of surface modified nanoporous silicon particles

    Bimbo, Luis M.; Sarparanta, Mirkka; Mäkilä, Ermei; Laaksonen, Timo; Laaksonen, Päivi; Salonen, Jarno; Linder, Markus B.; Hirvonen, Jouni; Airaksinen, Anu J.; Santos, Hélder A.


    In this study, the self-assembly of hydrophobin class II (HFBII) on the surface of thermally hydrocarbonized porous silicon (THCPSi) nanoparticles was investigated. The HFBII-coating converted the hydrophobic particles into more hydrophilic ones, improved the particles' cell viability in both HT-29 and Caco-2 cell lines compared to uncoated particles, and enhanced the particles' cellular association. The amount of HFBII adsorbed onto the particles was also successfully quantified by both the BCA assay and a HPLC method. Importantly, the permeation of a poorly water-soluble drug, indomethacin, loaded into THCPSi particles across Caco-2 monolayers was not affected by the protein coating. In addition, 125I-radiolabelled HFBII did not extensively permeate the Caco-2 monolayer and was found to be stably adsorbed onto the THCPSi nanoparticles incubated in pH 7.4, which renders the particles the possibility for further track-imaging applications. The results highlight the potential of HFBII coating for improving wettability, increasing biocompatibility and possible intestinal association of PSi nanoparticulates for drug delivery applications.In this study, the self-assembly of hydrophobin class II (HFBII) on the surface of thermally hydrocarbonized porous silicon (THCPSi) nanoparticles was investigated. The HFBII-coating converted the hydrophobic particles into more hydrophilic ones, improved the particles' cell viability in both HT-29 and Caco-2 cell lines compared to uncoated particles, and enhanced the particles' cellular association. The amount of HFBII adsorbed onto the particles was also successfully quantified by both the BCA assay and a HPLC method. Importantly, the permeation of a poorly water-soluble drug, indomethacin, loaded into THCPSi particles across Caco-2 monolayers was not affected by the protein coating. In addition, 125I-radiolabelled HFBII did not extensively permeate the Caco-2 monolayer and was found to be stably adsorbed onto the THCPSi

  4. Theory of noncontact friction for atom-surface interactions

    Jentschura, U D; DeKieviet, M


    The noncontact (van der Waals) friction is an interesting physical effect which has been the subject of controversial scientific discussion. The "direct" friction term due to the thermal fluctuations of the electromagnetic field leads to a friction force proportional to 1/Z^5 where Z is the atom-wall distance). The "backaction" friction term takes into account the feedback of thermal fluctuations of the atomic dipole moment onto the motion of the atom and scales as 1/Z^8. We investigate noncontact friction effects for the interactions of hydrogen, ground-state helium and metastable helium atoms with alpha-quartz (SiO_2), gold (Au) and calcium difluorite (CaF_2). We find that the backaction term dominates over the direct term induced by the thermal electromagnetic fluctuations inside the material, over wide distance ranges. The friction coefficients obtained for gold are smaller than those for SiO_2 and CaF_2 by several orders of magnitude.

  5. Cross-Surface: Workshop on Interacting with Multi-Device Ecologies in the Wild

    Houben, Steven; Vermeulen, Jo; Klokmose, Clemens Nylandsted;


    In this workshop, we will review and discuss opportunities, technical challenges and problems with cross-device interactions in interactive multi-surface and multi-device ecologies. We aim to bring together researchers and practitioners currently working on novel techniques for cross...

  6. Hydrophobic Interactions Involved in Attachment of a Baculovirus to Hydrophobic Surfaces

    Small, Deirdre A.; Moore, Norman F.; Entwistle, Philip F.


    The hydrophobic interactions of Trichoplusia ni nuclear polyhedrosis virus were characterized by hydrophobic interaction chromatography. The determination of the hydrophobic force and some of the factors that influence its size is discussed in relation to the attachment to leaf surfaces of polyhedra during their use as biological control agents against insect pests.

  7. Investigation of plasma–surface interaction at plasma beam facilities

    Kurnaev, V., E-mail: [National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe sh. 31, 115409 Moscow (Russian Federation); Vizgalov, I.; Gutorov, K. [National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe sh. 31, 115409 Moscow (Russian Federation); Tulenbergenov, T.; Sokolov, I.; Kolodeshnikov, A.; Ignashev, V.; Zuev, V.; Bogomolova, I. [Institute of Atomic Energy, National Nuclear Center the Republic of Kazakhstan, Street Krasnoarmejsky, 10, 071100 Kurchatov (Kazakhstan); Klimov, N. [SRC RF TRINITI, ul. Pushkovykh, vladenie 12, Troitsk, 142190 Moscow (Russian Federation)


    The new Plasma Beam Facility (PBF) has been put into operation for assistance in testing of plasma faced components at Material Science Kazakhstan Tokamak (KTM). PBF includes a powerful electron gun (up to 30 kV, 1 A) and a high vacuum chamber with longitudinal magnetic field coils (up to 0.2 T). The regime of high vacuum electron beam transportation is used for thermal tests with power density at the target surface up to 10 GW/m{sup 2}. The beam plasma discharge (BPD) regime with a gas-puff is used for generation of intensive ion fluxes up to 3 ⋅ 10{sup 22} m{sup −2} s{sup −1}. Initial tests of the KTM PBF’s capabilities were carried out: various discharge regimes, carbon deposits cleaning, simultaneous thermal and ion impacts on radiation cooled refractory targets. With a water-cooled target the KTM PBF could be used for high heat flux tests of materials (validated by the experiment with W mock-up at the PR-2 PBF)

  8. Interaction of quantitative PCR components with polymeric surfaces.

    Gonzalez, Asensio; Grimes, Ronan; Walsh, Edmond J; Dalton, Tara; Davies, Mark


    This study investigated the effect of exposing a polymerase chain reaction (PCR) mixture to capillary tubing of different materials and lengths, at different contact times and flow rates and the adsorption of major reaction components into the tubing wall. Using 0.5 mm ID tubing, lengths of 40 cm and residence times up to 45 min, none of the tested polymeric materials was found to affect subsequent PCR amplification. However, after exposure of the mixture to tubing lengths of 3 m or reduction of sample volume, PCR inhibition occurred, increasing with the volume to length ratio. Different flow velocities did not affect PCR yield. When the adsorption of individual PCR components was studied, significant DNA adsorption and even more significant adsorption of the fluorescent dye Sybr Green I was found. The results indicate that PCR inhibition in polymeric tubing results from adsorption of reaction components to wall surfaces, increasing substantially with tubing length or sample volume reduction, but not with contact time or flow velocities typical in dynamic PCR amplification. The data also highlight that chemical compatibility of polymeric capillaries with DNA dyes should be carefully considered for the design of quantitative microfluidic devices.

  9. Effective medium potentials for molecule-surface interactions: H2 on Cu and Ni surfaces

    Nørskov, Jens Kehlet


    that the functional form of the total energy expression is derived from density functional theory, that each of the terms entering can be given a precise physical interpretation, and that most of the parameters entering can be calculated, within the local density approximation. The method is explicitly derived for H2...... outside metal surfaces and the applicability is illustrated for H2 adsorbing on various Cu and Ni surfaces. Although very approximate, the calculated potentials seem to include a number of features observed experimentally: Ni is more active in dissociating H2 than Cu, and open surfaces are more active...

  10. Understanding wetland sub-surface hydrology using geologic and isotopic signatures

    P. K. Sikdar


    Full Text Available This paper attempts to utilize hydrogeoloy and isotope composition of groundwater to understand the present hydrological processes prevalent in a freshwater wetland, source of wetland groundwater, surface water/groundwater interaction and mixing of groundwater of various depth zones in the aquifer. This study considers East Calcutta Wetlands (ECW – a freshwater peri-urban inland wetland ecosystem located at the lower part of the deltaic alluvial plain of South Bengal Basin and east of Kolkata city. This wetland is well known over the world for its resource recovery systems, developed by local people through ages, using wastewater from the city. Geological investigations reveal that the sub-surface geology is completely blanketed by the Quaternary sediments comprising a succession of silty clay, sand of various grades and sand mixed with occasional gravels and thin intercalations of silty clay. Aquifer within the depths of 80 m to 120 m has the maximum potential to supply water. Groundwater mainly flows from east to west and is being over-extracted to the tune of 65×103 m3/day. δ18O and δD values of shallow and deep groundwater are similar indicating resemblance in hydrostratigraphy and climate of the recharge areas. Groundwater originates mainly from monsoonal rain with some evaporation prior to or during infiltration and partly from bottom of ponds, canals and infiltration of groundwater withdrawn for irrigation. Relatively high tritium content of the shallow groundwater indicates local recharge, while the deeper groundwater with very low tritium is recharged mainly from distant areas. At places the deeper aquifer has relatively high tritium, indicating mixing of groundwater of shallow and deep aquifers. Metals such as copper, lead, arsenic, cadmium, aluminum, nickel and chromium are also present in groundwater of various depths. Therefore, aquifers of wetland and surrounding urban areas which are heavily

  11. Interaction of Biologically Active Molecules with Sulfur-modified Gold Surface

    DING Xue-feng; YANG Gui-fu; WANG Xiao; WANG Zi-chen; LIN Hai-bo


    The immobilization of cytochrome c or horseradish peroxidase at the sulfur-modified gold electrode exhibits a ra-pid electron transfer behavior because of its specific orientation on the electrode surface and the interaction between cytochrome c or horseradish peroxidase and sulfur-modified on the surface of the Au electrode.

  12. Interactions of Graphene Oxide Nanomaterials with Natural Organic Matter and Metal Oxide Surfaces

    Interactions of graphene oxide (GO) with silica surfaces were investigated using a quartz crystal microbalance with dissipation monitoring (QCM-D). Both GO deposition and release were monitored on silica- and poly-l-lysine (PLL) coated surfaces as a function of GO concentration a...

  13. Towards hot electron mediated charge exchange in hyperthermal energy ion-surface interactions

    Ray, M. P.; Lake, R. E.; Thomsen, Lasse Bjørchmar;


    electrons useful for driving chemical reactions at surfaces. Using the binary collision approximation and a nonadiabatic model that takes into account the time-varying nature of the ion–surface interaction, the energy loss of the ions is reproduced. The energy loss for Na + ions incident on the devices...

  14. Improving surface acousto-optical interaction by high aspect ratio electrodes

    Dühring, Maria Bayard; Laude, Vincent; Khelif, Abdelkrim


    The acousto-optical interaction of an optical wave confined inside a waveguide and a surface acoustic wave launched by an interdigital transducer (IDT) at the surface of a piezoelectric material is considered. The IDT with high aspect ratio electrodes supports several acoustic modes that are stro...

  15. Study of plasma formation in CW CO2 laser beam-metal surface interaction

    Azharonok, V. V.; Vasilchenko, Zh V.; Golubev, Vladimir S.; Gresev, A. N.; Zabelin, Alexandre M.; Chubrik, N. I.; Shimanovich, V. D.


    An interaction of the cw CO2 laser beam and a moving metal surface has been studied. The pulsed and thermodynamical parameters of the surface plasma were investigated by optical and spectroscopical methods. The subsonic radiation wave propagation in the erosion plasma torch has been studied.

  16. Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces

    Park, Changwon; Rojas, Geoffrey A.; Jeon, Seokmin; Kelly, Simon J.; Smith, Sean C.; Sumpter, Bobby G.; Yoon, Mina; Maksymovych, Petro


    The energy scales of interactions that control molecular adsorption and assembly on surfaces can vary by several orders of magnitude, yet the importance of each contributing interaction is not apparent a priori. Tetracyanoquinodimethane (TCNQ) is an archetypal electron acceptor molecule and it is a key component of organic metals. On metal surfaces, this molecule also acts as an electron acceptor, producing negatively charged adsorbates. It is therefore rather intriguing to observe attractive molecular interactions in this system that were reported previously for copper and silver surfaces. Our experiments compared TCNQ adsorption on noble metal surfaces of Ag(100) and Ag(111). In both cases we found net attractive interactions down to the lowest coverage. However, the morphology of the assemblies was strikingly different, with two-dimensional islands on Ag(100) and one-dimensional chains on Ag(111) surfaces. This observation suggests that the registry effect governed by the molecular interaction with the underlying lattice potential is critical in determining the dimensionality of the molecular assembly. Using first-principles density functional calculations with a van der Waals correction scheme, we revealed that the strengths of major interactions (i.e., lattice potential corrugation, intermolecular attraction, and charge-transfer-induced repulsion) are all similar in energy. The van der Waals interactions, in particular, almost double the strength of attractive interactions, making the intermolecular potential comparable in strength to the diffusion potential and promoting self-assembly. However, it is the anisotropy of local intermolecular interactions that is primarily responsible for the difference in the topology of the molecular islands on Ag(100) and Ag(111) surfaces. We anticipate that the intermolecular potential will become more attractive and dominant over the diffusion potential with increasing molecular size, providing new design strategies for the

  17. Integrated Surface/subsurface flow modeling in PFLOTRAN

    Painter, Scott L [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)


    Understanding soil water, groundwater, and shallow surface water dynamics as an integrated hydrological system is critical for understanding the Earth’s critical zone, the thin outer layer at our planet’s surface where vegetation, soil, rock, and gases interact to regulate the environment. Computational tools that take this view of soil moisture and shallow surface flows as a single integrated system are typically referred to as integrated surface/subsurface hydrology models. We extend the open-source, highly parallel, subsurface flow and reactive transport simulator PFLOTRAN to accommodate surface flows. In contrast to most previous implementations, we do not represent a distinct surface system. Instead, the vertical gradient in hydraulic head at the land surface is neglected, which allows the surface flow system to be eliminated and incorporated directly into the subsurface system. This tight coupling approach leads to a robust capability and also greatly simplifies implementation in existing subsurface simulators such as PFLOTRAN. Successful comparisons to independent numerical solutions build confidence in the approximation and implementation. Example simulations of the Walker Branch and East Fork Poplar Creek watersheds near Oak Ridge, Tennessee demonstrate the robustness of the approach in geometrically complex applications. The lack of a robust integrated surface/subsurface hydrology capability had been a barrier to PFLOTRAN’s use in critical zone studies. This work addresses that capability gap, thus enabling PFLOTRAN as a community platform for building integrated models of the critical zone.

  18. Beauty is Skin Deep: A Surface Monolayer Perspective on Nanoparticle Interactions with Cells and Biomacromolecules**

    Saha, Krishnendu; Bajaj, Avinash; Duncan, Bradley; Rotello, Vincent M.


    Surface recognition of biosystems is a critical component in the development of novel biosensors, delivery vehicles and for the therapeutic regulation of biological processes. Monolayer-protected nanoparticles present a highly versatile scaffold for selective interaction with biomacromolecules and cells. Through engineering of the monolayer surface, nanoparticles can be tailored for surface recognition of biomolecules and cells. This review highlights recent progress in nanoparticle-biomacrom...

  19. Strong coupling electrostatics for randomly charged surfaces: antifragility and effective interactions

    Ghodrat, Malihe; Naji, Ali; Komaie-Moghaddam, Haniyeh; Podgornik, Rudolf

    We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile multivalent counterions and when it consists of an asymmetric ionic mixture containing multivalent and monovalent (salt) ions in equilibrium with an aqueous bulk reservoir. We analyze the consequences that follow from the interplay between surface charge disorder, dielectric and salt image effects, and the strong electrostatic coupling that results from multivalent counterions on the distribution of these ions and the effective interaction pressure they mediate between the surfaces. In a dielectrically homogeneous system, we show that the multivalent counterions are attracted towards the surfaces with a singular, disorder-induced potential that diverges logarithmically on approach to the surfaces, creating a singular counterion density profile with an algebraic divergence at the surfaces. This effect drives the system towards a state of lower thermal "disorder", one that can be described by a renormalized temperature, exhibiting thus a remarkable antifragility. The interaction pressure acting on the surfaces displays in general a highly non-monotonic behavior as a function of the inter-surface separation with a prominent regime of attraction at small to intermediate separations. This attraction is caused directly by the combined effects from charge disorder and strong coupling electrostatics of multivalent counterions, which can be quite significant even with a small degree of surface charge disorder relative to the mean surface charge. The strong coupling, disorder-induced attraction is typically far more stronger than the van der Waals interaction between the surfaces, especially within a range of several nanometers for the inter-surface separation.

  20. Bubbles & Turbulence in the Ocean Surface Layer & Topographic Interactions in Coastal Waters


    key factors we identify as crucial to an understanding of near surface turbulence and mixing in a wind driven sea : wave breaking frequency, bubble ... Bubbles & Turbulence in the Ocean Surface Layer & Topographic Interactions in Coastal Waters David Farmer Institute of Ocean Sciences 9860 West...near surface of the ocean, including the role of bubbles in mediating and serving as tracers of such processes; (ii) To elucidate the fluid dynamical

  1. Keynote Paper: Cell-Surface Adhesive Interactions in Microchannels and Microvessels

    King, M R


    Adhesive interactions between white blood cells and the interior surface of the blood vessels they contact is important in inflammation and in the progression of heart disease. Parallel-plate microchannels have been useful in characterizing the strength of these interactions, in conditions that are much simplified over the complex environment these cells experience in the body. Recent computational and experimental work by several laboratories have attempted to bridge this gap between behavior observed in flow chamber experiments, and cell-surface interactions observed in the microvessels of anesthetized animals.

  2. Biomembrane interactions reveal the mechanism of action of surface-immobilized host defense IDR-1010 peptide.

    Gao, Guangzheng; Cheng, John T J; Kindrachuk, Jason; Hancock, Robert E W; Straus, Suzana K; Kizhakkedathu, Jayachandran N


    Dissecting the mechanism of action of surface-tethered antimicrobial and immunomodulatory peptides is critical to the design of optimized anti-infection coatings on biomedical devices. To address this, we compared the biomembrane interactions of host defense peptide IDR-1010cys (1) in free form, (2) as a soluble polymer conjugate, and (3) with one end tethered to a solid support with model bacterial and mammalian lipid membranes. Our results show that IDR-1010cys in all three distinct forms interacted with bacterial and mammalian lipid vesicles, but the extent of the interactions as monitored by the induction of secondary structure varied. The enhanced interaction of surface-tethered peptides is well correlated with their very good antimicrobial activities. Our results demonstrate that there may be a difference in the mechanism of action of surface-tethered versus free IDR-1010cys.

  3. Interaction of mesoporous silica nanoparticles with human red blood cell membranes: size and surface effects.

    Zhao, Yannan; Sun, Xiaoxing; Zhang, Guannan; Trewyn, Brian G; Slowing, Igor I; Lin, Victor S-Y


    The interactions of mesoporous silica nanoparticles (MSNs) of different particle sizes and surface properties with human red blood cell (RBC) membranes were investigated by membrane filtration, flow cytometry, and various microscopic techniques. Small MCM-41-type MSNs (∼100 nm) were found to adsorb to the surface of RBCs without disturbing the membrane or morphology. In contrast, adsorption of large SBA-15-type MSNs (∼600 nm) to RBCs induced a strong local membrane deformation leading to spiculation of RBCs, internalization of the particles, and eventual hemolysis. In addition, the relationship between the degree of MSN surface functionalization and the degree of its interaction with RBC, as well as the effect of RBC-MSN interaction on cellular deformability, were investigated. The results presented here provide a better understanding of the mechanisms of RBC-MSN interaction and the hemolytic activity of MSNs and will assist in the rational design of hemocompatible MSNs for intravenous drug delivery and in vivo imaging.

  4. Interaction of Biofunctionalized Nanoparticles with Receptors on Cell Surfaces: MC Simulations

    Dormidontova, Elena; Wang, Shihu


    One of the areas of active development of modern nanomedicine is drug/gene delivery and imaging application of nanoparticles functionalized by ligands, aptamers or antibodies capable of specific interactions with cell surface receptors. Being a complex multifunctional system different structural aspects of nanoparticles affect their interactions with cell surfaces and the surface properties of cells can be different (e.g. density, distribution and mobility of receptors). Computer simulations allow a systematic investigation of the influence of multiple factors and provide a unified platform for the comparison. Using Monte Carlo simulations we investigate the influence of the nanoparticle properties (nanoparticle size, polymer tether length, polydispersity, density, ligand energy, valence and density) on nanoparticle-cell surface interactions and make predictions regarding favorable nanoparticle design for achieving multiple ligand-receptor binding. We will also discuss the implications of nanoparticle design on the selectivity of attachment to cells with high receptor density while ``ignoring'' cells with a low density of receptors.

  5. Strong coupling electrostatics for randomly charged surfaces: antifragility and effective interactions.

    Ghodrat, Malihe; Naji, Ali; Komaie-Moghaddam, Haniyeh; Podgornik, Rudolf


    We study the effective interaction mediated by strongly coupled Coulomb fluids between dielectric surfaces carrying quenched, random monopolar charges with equal mean and variance, both when the Coulomb fluid consists only of mobile multivalent counterions and when it consists of an asymmetric ionic mixture containing multivalent and monovalent (salt) ions in equilibrium with an aqueous bulk reservoir. We analyze the consequences that follow from the interplay between surface charge disorder, dielectric and salt image effects, and the strong electrostatic coupling that results from multivalent counterions on the distribution of these ions and the effective interaction pressure they mediate between the surfaces. In a dielectrically homogeneous system, we show that the multivalent counterions are attracted towards the surfaces with a singular, disorder-induced potential that diverges logarithmically on approach to the surfaces, creating a singular but integrable counterion density profile that exhibits an algebraic divergence at the surfaces with an exponent that depends on the surface charge (disorder) variance. This effect drives the system towards a state of lower thermal 'disorder', one that can be described by a renormalized temperature, exhibiting thus a remarkable antifragility. In the presence of an interfacial dielectric discontinuity, the singular behavior of counterion density at the surfaces is removed but multivalent counterions are still accumulated much more strongly close to randomly charged surfaces as compared with uniformly charged ones. The interaction pressure acting on the surfaces displays in general a highly non-monotonic behavior as a function of the inter-surface separation with a prominent regime of attraction at small to intermediate separations. This attraction is caused directly by the combined effects from charge disorder and strong coupling electrostatics of multivalent counterions, which dominate the surface-surface repulsion due to

  6. Impact of interactive vegetation phenology on the simulated pan-Arctic land surface state

    Teufel, Bernardo; Sushama, Laxmi


    The pan-Arctic land surface is undergoing rapid changes in a warming climate, with near-surface permafrost projected to degrade significantly during the 21st century. This can have important impacts on the regional climate and hydrology through various feedbacks, including vegetation-related feedbacks. In this study, the impact of interactive phenology on the land surface state, including near-surface permafrost, is assessed by comparing two simulations of the Canadian Land Surface Scheme (CLASS) - one with interactive phenology, modelled using the Canadian Terrestrial Ecosystem Model (CTEM), and the other with prescribed phenology. These simulations are performed for the 1979-2012 period, using atmospheric forcing from ECMWF's ERA-Interim reanalysis. The impact of interactive phenology on projected changes to the land surface state are also assessed by comparing two simulations of CLASS (with and without interactive phenology), spanning the 1961-2100 period, driven by atmospheric forcing from a transient climate change simulation of the 5th generation Canadian Regional Climate Model (CRCM5) for the Representative Concentration Pathway 8.5 (RCP8.5). Comparison of the CLASS coupled to CTEM simulation with available observational estimates of plant area index, primary productivity, spatial distribution of permafrost and active layer thickness suggests that the model captures reasonably well the general distribution of vegetation and permafrost. Significant differences in evapotranspiration, leading to differences in runoff, soil temperature and active layer thickness are noted when comparing CLASS simulations with and without interactive phenology. Furthermore, the CLASS simulations with and without interactive phenology for RCP8.5 show extensive near-surface permafrost degradation by the end of the 21st century, with slightly accelerated degradation of permafrost in the simulation with interactive phenology, pointing towards a positive feedback of changes in

  7. Real-Time Visualization of Platelet Interaction With Micro Structured Surfaces.

    Gester, Kathrin; Birtel, Stephan; Clauser, Johanna; Steinseifer, Ulrich; Sonntag, Simon Johannes


    Improving the hemocompatibility of artificial implants by micro structuring their surfaces has shown promising results, but the mechanisms which lead to this improvement are not yet understood. Therefore, we built a test setup for real-time visualization of platelet interaction with a plain and two micro structured surfaces. The micro structures, defined by the distance of the plain surface area between the structures, were chosen to be 3 and 30 μm, representing a positive and a negative effect on the hemocompatibility. The main part of the test setup was a flow chamber containing films of low density polyethylene (LDPE) with the differently structured surfaces. For different wall shear stresses, no considerable differences were observed in the platelet-surface interaction for all surface types. Whereas, major differences in flow behavior were observed when comparing the surfaces to each other. The platelets "rolled" along the smooth surface, being in constant contact with the surface material. Although the platelets "rolled" over the surface with small structures as well, they were only in contact with the tips of the structure and therefore had less surface contact with the foreign material. The increased distance and height of the structures of the last surface led to a trapping of platelets between the structures. This resulted in a longer contact time with the foreign material as well as a larger contact area, which both increase the risk of platelet activation, adhesion, and finally clotting. Our results showed the mechanisms which lead to these effects and thus revealed why micro structuring of surfaces impacts the hemocompatibility. Furthermore, we established a test setup which can be used for future investigations on the platelet-structure interactions.

  8. Mechanism of surface modification in the plasma-surface interaction in electrical arcs

    Timko, H; Nordlund, K; Costelle, L; Matyash, K; Schneider, R; Toerklep, A; Arnau-Izquierdo, G; Descoeudres, A; Calatroni, S; Taborelli, M; Wuensch, W


    Electrical sparks and arcs are plasma discharges that carry large currents and can strongly modify surfaces. This damage usually comes in the form of micrometer-sized craters and frozen-in liquid on the surface. Using a combination of experiments, plasma and atomistic simulation tools, we now show that the observed formation of deep craters and liquidlike features during sparking in vacuum is explained by the impacts of energetic ions, accelerated under the given conditions in the plasma sheath to kiloelectron volt energies, on surfaces. The flux in arcs is so high that in combination with kiloelectron volt energies it produces multiple overlapping heat spikes, which can lead to cratering even in materials such as Cu, where a single heat spike normally does not.

  9. Mechanism of surface modification in the plasma surface interaction in electrical arcs

    Timko, Helga; Djurabekova, Flyura; Nordlund, Kai; Matyash, Konstantin; Schneider, Ralf; Toerklep, Anders; Arnau-Izquierdo, Gonzalo; Descoeudres, Antoine; Calatroni, Sergio; Taborelli, Mauro; Wuensch, Walter


    Electrical sparks and arcs are plasma discharges that carry large currents and can strongly modify surfaces. This damage usually comes in the form of micrometer-sized craters and frozen-in liquid on the surface. Using a combination of experiments, plasma and atomistic simulation tools, we now show that the observed formation of deep craters and liquidlike features during sparking in vacuum is explained by the impacts of energetic ions, accelerated under the given conditions in the plasma sheath to kiloelectron volt energies, on surfaces. The flux in arcs is so high that in combination with kiloelectron volt energies it produces multiple overlapping heat spikes, which can lead to cratering even in materials such as Cu, where a single heat spike normally does not.

  10. Simultaneous surface acoustic wave and surface plasmon resonance measurements: Electrodeposition and biological interactions monitoring

    Friedt, J.-M.; Francis, L.; Reekmans, G.; De Palma, R.; Campitelli, A.; Sleytr, U. B.


    We present results from an instrument combining surface acoustic wave propagation and surface plasmon resonance measurements. The objective is to use two independent methods, the former based on adsorbed mass change measurements and the latter on surface dielectric properties variations, to identify physical properties of protein layers, and more specifically their water content. We display mass sensitivity calibration curves using electrodeposition of copper leading to a sensitivity in liquid of 150±15 cm2/g for the Love mode device used here, and the application to monitoring biological processes. The extraction of protein layer thickness and protein to water content ratio is also presented for S-layer proteins under investigation. We obtain, respectively, 4.7±0.7 nm and 75±15%.

  11. Interaction of Epithelial Cells with Surfaces and Surfaces Decorated by Molecules

    Martini, Daniele; Beil, Michael; Paust, T; Huang, C; Moosmann, M; Jin, J; Heiler, T; Gröger, R; Schimmel, Thomas; Walheim, Stefan


    A detailed understanding of the interface between living cells and substrate materials is of rising importance in many fields of medicine, biology and biotechnology. Cells at interfaces often form epithelia. The physical barrier that they form is one of their main functions. It is governed by the properties of the networks forming the cytoskeleton systems and by cell-to-cell contacts. Different substrates with varying surface properties modify the migration velocity of the cells. On the one hand one can change the materials composition. Organic and inorganic materials induce differing migration velocities in the same cell system. Within the same class of materials, a change of the surface stiffness or of the surface energy modifies the migration velocity, too. For our cell adhesion studies a variety of different, homogeneous substrates were used (polymers, bio-polymers, metals, oxides). In addition, an effective lithographic method, Polymer Blend Lithography (PBL), is reported, to produce patterned Self-Assem...

  12. Interaction Mechanisms between Air Bubble and Molybdenite Surface: Impact of Solution Salinity and Polymer Adsorption.

    Xie, Lei; Wang, Jingyi; Yuan, Duowei; Shi, Chen; Cui, Xin; Zhang, Hao; Liu, Qi; Liu, Qingxia; Zeng, Hongbo


    The surface characteristics of molybdenite (MoS2) such as wettability and surface interactions have attracted much research interest in a wide range of engineering applications, such as froth flotation. In this work, a bubble probe atomic force microscope (AFM) technique was employed to directly measure the interaction forces between an air bubble and molybdenite mineral surface before/after polymer (i.e., guar gum) adsorption treatment. The AFM imaging showed that the polymer coverage on the surface of molybdenite could achieve ∼5.6, ∼44.5, and ∼100% after conditioning in 1, 5, and 10 ppm polymer solution, respectively, which coincided with the polymer coverage results based on contact angle measurements. The electrolyte concentration and surface treatment by polymer adsorption were found to significantly affect bubble-mineral interaction and attachment. The experimental force results on bubble-molybdenite (without polymer treatment) agreed well with the calculations using a theoretical model based on the Reynolds lubrication theory and augmented Young-Laplace equation including the effect of disjoining pressure. The overall surface repulsion was enhanced when the NaCl concentration decreased from 100 to 1 mM, which inhibited the bubble-molybdenite attachment. After conditioning the molybdenite surface in 1 ppm polymer solution, it was more difficult for air bubbles to attach to the molybdenite surface due to the weakened hydrophobic interaction with a shorter decay length. Increasing the polymer concentration to 5 ppm effectively inhibited bubble attachment on mineral surface, which was mainly due to the much reduced hydrophobic interaction as well as the additional steric repulsion between the extended polymer chains and bubble surface. The results provide quantitative information on the interaction mechanism between air bubbles and molybdenite mineral surfaces on the nanoscale, with useful implications for the development of effective polymer depressants

  13. Modelling free surface aquifers to analyze the interaction between groundwater and sinuous streams

    Balbarini, Nicola; Boon, W. M.; Bjerg, Poul Løgstrup;

    Several mathematical methods for modelling free surface aquifers are available. Aquifer-stream interaction is an important application of these models, and are challenging to simulate because stream interaction is described by a highly variable head boundary, which can cause numerical instabilities...... and errors. In addition, when streams are sinuous, groundwater flow is truly 3-dimensional, with strong vertical flows and sharp changes in horizontal direction. Here 3 different approaches to simulating free surface aquifers are compared for simulating groundwater-stream interaction. The aim of the models...... was to investigate the effect of meander bends on the spatial and temporal variability of aquifer-stream interaction, and to develop a new 3D conceptual model of groundwater-stream interaction. Three mathematical methods were tested, representing the three main methods available for modeling 3D unconfined aquifers...

  14. Investigating the Interaction of Water Vapour with Aminopropyl Groups on the Surface of Mesoporous Silica Nanoparticles.

    Paul, Geo; Musso, Giorgia Elena; Bottinelli, Emanuela; Cossi, Maurizio; Marchese, Leonardo; Berlier, Gloria


    The interaction of water molecules with the surface of hybrid silica-based mesoporous materials is studied by (29) Si, (1) H and (13) C solid-state NMR and IR spectroscopy, with the support of ab initio calculations. The surface of aminopropyl-grafted mesoporous silica nanoparticles is studied in the dehydrated state and upon interaction with controlled doses of water vapour. Former investigations described the interactions between aminopropyl and residual SiOH groups; the present study shows the presence of hydrogen-bonded species (SiOH to NH2 ) and weakly interacting "free" aminopropyl chains with restricted mobility, together with a small amount of protonated NH3(+) groups. The concentration of the last-named species increased upon interaction with water, and this indicates reversible and fast proton exchange from water molecules to a fraction of the amino groups. Herein, this is discussed and explained for the first time, by a combination of experimental and theoretical approaches.

  15. Seawater intrusion into groundwater aquifer through a coastal lake - complex interaction characterised by water isotopes (2)H and (18)O.

    Gemitzi, Alexandra; Stefanopoulos, Kyriakos; Schmidt, Marie; Richnow, Hans H


    The present study investigates the complex interactions among surface waters, groundwaters and a coastal lake in northeastern Greece, using their stable isotopic composition (δ(18)O, δ(2)H) in combination with hydrogeological and hydrochemical data. Seasonal and spatial trends of water isotopes were studied and revealed that all water bodies in the study area interact. It was also shown that the aquifer's increased salinity is not due to fossil water from past geological periods, but is attributed to brackish lake water intrusion into the aquifer induced by the extensive groundwater pumping for irrigation purposes. Quantification of the contribution of the lake to the aquifer was achieved using the simple dilution formula. The isotopic signatures of the seawater and the groundwaters are considerably different, so there is a very little possibility of direct seawater intrusion into the aquifer.

  16. Finite-size nanowire at a surface: Unconventional power laws of the van der Waals interaction

    Makhnovets, K. A.; Kolezhuk, A. K.


    We study the van der Waals interaction of a metallic or narrow-gap semiconducting nanowire with a surface, in the regime of intermediate wire-surface distances (vF/c )L ≪d ≪L or L ≪d ≪(c /vF)L , where L is the nanowire length, d is the distance to the surface, and vF is the characteristic velocity of nanowire electrons (for a metallic wire, it is the Fermi velocity). Our approach, based on the Luttinger liquid framework, allows one to analyze the dependence of the interaction on the interplay between the nanowire length, wire-surface distance, and characteristic length scales related to the spectral gap and temperature. We show that this interplay leads to nontrivial modifications of the power law that governs van der Waals forces, in particular to a nonmonotonic dependence of the power-law exponent on the wire-surface separation.

  17. Numerical simulation of hull/propeller interaction of submarine in submergence and near surface conditions

    张楠; 张胜利


    Hull/propeller interaction is of great importance for powering performance prediction. The features of hull/propeller interaction of a submarine model with a high-skew five blade propeller in submergence and near surface conditions are numerically simulated. The effect of propeller rotation is simulated by the sliding mesh technique. Free surface is captured by the volume of fluid (VOF) method. Computed results including resistance, thrust, torque and self-propulsion factor are compared with experimental data. It shows fairly good agreement. The resistance and wave pattern of the model at different depths of submergence are computed. And the thrust, torque and self-propulsion factor of the model in submergence and near surface condition are compared to analyze the effect of free surface on self-propulsion performance. The results indicate that free surface has more influence on resistance than that on self-propulsion factors.

  18. Computational study on the interactions and orientation of monoclonal human immunoglobulin G on a polystyrene surface

    Javkhlantugs, Namsrai; Bayar, Hexig; Ganzorig, Chimed; Ueda, Kazuyoshi


    Having a theoretical understanding of the orientation of immunoglobulin on an immobilized solid surface is important in biomedical pathogen-detecting systems and cellular analysis. Despite the stable adsorption of immunoglobulin on a polystyrene (PS) surface that has been applied in many kinds of immunoassays, there are many uncertainties in antibody-based clinical and biological experimental methods. To understand the binding mechanism and physicochemical interactions between immunoglobulin and the PS surface at the atomic level, we investigated the binding behavior and interactions of the monoclonal immunoglobulin G (IgG) on the PS surface using the computational method. In our docking simulation with the different arrangement of translational and rotational orientation of IgG onto the PS surface, three typical orientation patterns of the immunoglobulin G on the PS surface were found. We precisely analyzed these orientation patterns and clarified how the immunoglobulin G interacts with the PS surface at atomic scale in the beginning of the adsorption process. Major driving forces for the adsorption of IgG onto the PS surface come from serine (Ser), aspartic acid (Asp), and glutamic acid (Glu) residues. PMID:23874096

  19. Interactions between groundwater and surface water: The state of the science

    Sophocleous, M.


    The interactions between groundwater and surface water are complex. To understand these interactions in relation to climate, landform, geology, and biotic factors, a sound hydrogeoecological framework is needed. All these aspects are synthesized and exemplified in this overview. In addition, the mechanisms of interactions between groundwater and surface water (GW-SW) as they affect recharge-discharge processes are comprehensively outlined, and the ecological significance and the human impacts of such interactions are emphasized. Surface-water and groundwater ecosystems are viewed as linked components of a hydrologic continuum leading to related sustainability issues. This overview concludes with a discussion of research needs and challenges facting this evolving field. The biogeochemical processes within the upper few centimeters of sediments beneath nearly all surface-water bodies (hyporheic zone) have a profound effect on the chemistry of the water interchange, and here is where most of the recent research has been focusing. However, to advance conceptual and other modeling of GW-SW systems, a broader perspective of such interactions across and between surface-water bodies is needed, including multidimensional analyses, interface hydraulic characterization and spatial variability, site-to-region regionalization approaches, as well as cross-disciplinary collaborations.

  20. A surface interaction model for self-assembly of block copolymers under soft confinement

    Song, Jun-Qing; Liu, Yi-Xin; Zhang, Hong-Dong


    The surface interaction between substrates and block copolymers is one of the most important factors that control the alignment of self-assembled domains under thin film confinement. Most previous studies simply modeled substrates modified by grafting polymers as a hard wall with a specified surface energy, leading to an incomplete understanding of the role of grafted polymers. In this study, we propose a general model of surface interactions where the role of grafted polymers is decomposed into two independent contributions: the surface preference and the surface softness. Based on this model, we perform a numerical analysis of the stability competition between perpendicular and parallel lamellae of symmetric diblock copolymers on substrates modified by homopolymers using self-consistent field theory. The effects of the surface preference and the surface softness on the alignment of lamellar domains are carefully examined. A phase diagram of the alignment in the plane of the surface preference parameter and the surface softness parameter is constructed, which reveals a considerable parameter window for preparing stable perpendicular lamellae even on highly preferential substrates.

  1. Size-dependent interactions of silica nanoparticles with a flat silica surface.

    Seo, Jihoon; Kim, Joo Hyun; Lee, Myoungjae; Moon, Jinok; Yi, Dong Kee; Paik, Ungyu


    We have investigated the surface chemistry of SiO2 nanoparticles (NPs) with different sizes and their corresponding interactions with a flat substrate of surface curvature ∼0. As the size of the NPs increases, the SiO2 surface is increasingly covered with H-bonded silanol groups, thereby increasing the ζ-potential and shifting the isoelectric point higher in pH. Interactions between the SiO2 NPs and the flat SiO2 surface were analyzed in situ using quartz crystal microbalance with dissipation (QCM-D) method, and the results were interpreted based on an extended Derjaguin-Landau-Verwey-Overbeek theory. At very low ionic strength (1mM NaCl), there was no particle adsorption onto the surface due to the highly repulsive energy barriers to this interaction. On the other hand, QCM-D results showed that the significant adsorption of SiO2 NPs onto a flat SiO2 surface occurred under conditions of high ionic strength (100mM NaCl). Interestingly, the adsorption behaviors of three different-sized SiO2 NPs on the surface varied considerably with size. SiO2 NPs with small size have high adsorption affinity with the flat SiO2 surface due to an extremely low energy barrier for the interactions, whereas relatively large SiO2 NPs have very weak adsorption affinity with the flat surface due to the repulsive energy barrier formed by the increase in the electrostatic and hydration repulsion energy.

  2. Surface Structure Dependence of SO 2 Interaction with Ceria Nanocrystals with Well-Defined Surface Facets

    Tumuluri, Uma; Li, Meijun; Cook, Brandon G.; Sumpter, Bobby; Dai, Sheng; Wu, Zili


    The effects of the surface structure of ceria (CeO2) on the nature, strength, and amount of species resulting from SO2 adsorption were studied using in situ IR and Raman spectroscopies coupled with mass spectrometry, along with first-principles calculations based on density functional theory (DFT). CeO2 nanocrystals with different morphologies, namely, rods (representing a defective structure), cubes (100 facet), and octahedra (111 facet), were used to represent different CeO2 surface structures. IR and Raman spectroscopic studies showed that the structure and binding strength of adsorbed species from SO2 depend on the shape of the CeO2 nanocrystals. SO2 adsorbs mainly as surface sulfites and sulfates at room temperature on CeO2 rods, cubes, and octahedra that were either oxidatively or reductively pretreated. The formation of sulfites is more evident on CeO2 octahedra, whereas surface sulfates are more prominent on CeO2 rods and cubes. This is explained by the increasing reducibility of the surface oxygen in the order octahedra < cubes < rods. Bulk sulfites are also formed during SO2 adsorption on reduced CeO2 rods. The formation of surface sulfites and sulfates on CeO2 cubes is in good agreement with our DFT results of SO2 interactions with the CeO2(100) surface. CeO2 rods desorb SO2 at higher temperatures than cubes and octahedra nanocrystals, but bulk sulfates are formed on CeO2 rods and cubes after high-temperature desorption whereas only some surface sulfates/sulfites are left on octahedra. This difference is rationalized by the fact that CeO2 rods have the highest surface basicity and largest amount of defects among the three nanocrystals, so they bind and react with SO2 strongly and are the most degraded after SO2 adsorption cycles. The fundamental understanding obtained in this work on the effects of the surface structure and defects on the interaction of SO2 with CeO2 provides insights for the design of more sulfur-resistant CeO2-based catalysts.

  3. Capacitance, charge dynamics, and electrolyte-surface interactions in functionalized carbide-derived carbon electrodes

    Boris Dyatkin


    Full Text Available This study analyzed the dynamics of ionic liquid electrolyte inside of defunctionalized, hydrogenated, and aminated pores of carbide-derived carbon supercapacitor electrodes. The approach tailors surface functionalities and tunes nanoporous structures to decouple the influence of pore wall composition on capacitance, ionic resistance, and long-term cyclability. Quasi-elastic neutron scattering probes the self-diffusion properties and electrode-ion interactions of electrolyte molecules confined in functionalized pores. Room-temperature ionic liquid interactions in confined pores are strongest when the hydrogen-containing groups are present on the surface. This property translates into higher capacitance and greater ion transport through pores during electrochemical cycling. Unlike hydrogenated pores, aminated pores do not favorably interact with ionic liquid ions and, subsequently, are outperformed by defunctionalized surfaces.

  4. Strong Optomechanical Interaction in Hybrid Plasmonic-Photonic Crystal Nanocavities with Surface Acoustic Waves.

    Lin, Tzy-Rong; Lin, Chiang-Hsin; Hsu, Jin-Chen


    We propose dynamic modulation of a hybrid plasmonic-photonic crystal nanocavity using monochromatic coherent acoustic phonons formed by ultrahigh-frequency surface acoustic waves (SAWs) to achieve strong optomechanical interaction. The crystal nanocavity used in this study consisted of a defective photonic crystal beam coupled to a metal surface with a nanoscale air gap in between and provided hybridization of a highly confined plasmonic-photonic mode with a high quality factor and deep subwavelength mode volume. Efficient photon-phonon interaction occurs in the air gap through the SAW perturbation of the metal surface, strongly coupling the optical and acoustic frequencies. As a result, a large modulation bandwidth and optical resonance wavelength shift for the crystal nanocavity are demonstrated at telecommunication wavelengths. The proposed SAW-based modulation within the hybrid plasmonic-photonic crystal nanocavities beyond the diffraction limit provides opportunities for various applications in enhanced sound-light interaction and fast coherent acoustic control of optomechanical devices.

  5. Identification of Posttranslational Modification-Dependent Protein Interactions Using Yeast Surface Displayed Human Proteome Libraries.

    Bidlingmaier, Scott; Liu, Bin


    The identification of proteins that interact specifically with posttranslational modifications such as phosphorylation is often necessary to understand cellular signaling pathways. Numerous methods for identifying proteins that interact with posttranslational modifications have been utilized, including affinity-based purification and analysis, protein microarrays, phage display, and tethered catalysis. Although these techniques have been used successfully, each has limitations. Recently, yeast surface-displayed human proteome libraries have been utilized to identify protein fragments with affinity for various target molecules, including phosphorylated peptides. When coupled with fluorescently activated cell sorting and high throughput methods for the analysis of selection outputs, yeast surface-displayed human proteome libraries can rapidly and efficiently identify protein fragments with affinity for any soluble ligand that can be fluorescently detected, including posttranslational modifications. In this review we compare the use of yeast surface display libraries to other methods for the identification of interactions between proteins and posttranslational modifications and discuss future applications of the technology.

  6. Enhanced printability of thermoplastic polyurethane substrates by silica particles surface interactions

    Cruz, S., E-mail: [IPC/I3N – Institute of Polymers and Composites/Inst. of Nanostructures, Nanomodelling and Nanofabrication, Department Polymer Engineering, University of Minho, 4804-533 Guimarães (Portugal); Rocha, L.A. [CMEMS, University of Minho, 4804-533 Guimarães (Portugal); Viana, J.C. [IPC/I3N – Institute of Polymers and Composites/Inst. of Nanostructures, Nanomodelling and Nanofabrication, Department Polymer Engineering, University of Minho, 4804-533 Guimarães (Portugal)


    Graphical abstract: - Highlights: • A new method development for surface treatment of thermoplastic polyurethane (TPU) substrates. • The proposed method increases TPU surface energy (by 45%) and consequently the TPU wettability. • Great increase of the TPU surface roughness (by 621%). • Inkjet printed conductive ink was applied to the surface treated TPU substrate and significant improvements on the printability were obtained. - Abstract: A new method developed for the surface treatment of thermoplastic polymer substrates that increases their surface energies is introduced in this paper. The method is environmental friendly and low cost. In the proposed surface treatment method, nanoparticles are spread over the thermoplastic polyurethane (TPU) flexible substrate surface and then thermally fixed. This latter step allows the nanoparticles sinking-in on the polymer surface, resulting in a higher polymer–particle interaction at their interfacial region. The addition of nanoparticles onto the polymer surface increases surface roughness. The extent of the nanoparticles dispersion and sink-in in the substrate was evaluated through microscopy analysis (SEM). The roughness of the surface treated polymeric substrate was evaluated by AFM analysis. Substrate critical surface tension (ST) was measured by contact angle. In general, a homogeneous roughness form is achieved to a certain level. Great increase of the TPU surface roughness (by 621%) was induced by the propose method. The proposed surface treatment method increased significantly the substrate ST (by 45%) and consequently the TPU wettability. This novel surface treatment of thermoplastic polymers was applied to the inkjet printing of TPU substrates with conductive inks, and significant improvements on the printability were obtained.

  7. Surface functionalization of SPR chip for specific molecular interaction analysis under flow condition

    Tao Ma


    Full Text Available Surface functionalization of sensor chip for probe immobilization is crucial for the biosensing applications of surface plasmon resonance (SPR sensors. In this paper, we report a method circulating the dopamine aqueous solution to coat polydopamine film on sensing surface for surface functionalization of SPR chip. The polydopamine film with available thickness can be easily prepared by controlling the circulation time and the biorecognition elements can be immobilized on the polydopamine film for specific molecular interaction analysis. These operations are all performed under flow condition in the fluidic system, and have the advantages of easy implementation, less time consuming, and low cost, because the reagents and devices used in the operations are routinely applied in most laboratories. In this study, the specific absorption between the protein A probe immobilized on the sensing surface and human immunoglobulin G in the buffer is monitored based on this surface functionalization strategy to demonstrated its feasibility for SPR biosensing applications.

  8. Lateral hydrodynamic interactions between an emulsion droplet and a flat surface evaluated by frictional force microscopy.

    Vakarelski, Ivan U; Dagastine, Raymond R; Chan, Derek Y C; Stevens, Geoffrey W; Higashitani, Ko; Grieser, Franz


    We introduce a lateral atomic force microscopy (AFM) method to measure the hydrodynamic drag force acting on a microscopic emulsion droplet moving parallel to a flat surface. A tetradecane oil droplet formed in an aqueous solution of sodium dodecylsulfate was attached to a V-shaped atomic force microscopy cantilever, and lateral hydrodynamic interactions between the droplet and a flat glass surface were measured using a range of scanning velocities. The droplet was positioned either far from the oscillating surface or was pressed to the surface under a constant applied load. These measurements demonstrate the feasibility of using AFM to study lateral hydrodynamic interactions and lubricity between soft matter materials relevant to a large number of applications in areas as diverse as flavor delivery in foods to the applications of emulsions or emollients in personal care products.

  9. Study of the interactions of surface-modified particles with membrane model systems

    Sirage, Melissa Margarete Jessen


    Tese de mestrado integrado, Engenharia Biomédica e Biofísica (Engenharia Clínica e Instrumentação Médica)Universidade de Lisboa, Faculdade de Ciências, 2016 The complexity of cell membranes and the development of nano/micro drug delivery systems make the topic of interactions between these two structures challenging. Studies point that the surface properties of these carriers like size, surface charge, shape and hydrophobicity largely influence such interactions. This project aims to study...

  10. Low Temperature Plasma-Surface Interactions: From Computer Chips to Cancer Therapy

    Graves, David


    Low temperature plasmas (LTPs) are virtually always bounded by surfaces and the nature of the interaction often dominates the plasma physics, chemistry and applications. In this talk, I will present an overview of low temperature plasma-surface interactions with an emphasis on what has been learned during the last several decades. The remarkable evolution of low pressure LTP etching technology and more recent developments in biomedical applications of atmospheric pressure LTP will serve as key examples. This work was supported by DoE and NSF.

  11. Molecular self-assembly: smart design of surface and interface via secondary molecular interactions.

    Lee, Ilsoon


    The molecular self-assembly of macromolecular species such as polymers, colloids, nano/microparticles, proteins, and cells when they interface with a solid/substrate surface has been studied for many years, especially in terms of molecular interactions, adsorption, and adhesion. Such fundamental knowledge is practically important in designing smart micro- and nanodevices and sensors, including biologically implantable ones. This review gives a brief sketch of molecular self-assembly and nanostructured multifunctional thin films that utilize secondary molecular interactions at surfaces and interfaces.

  12. Neutralization Of Multiply Charged Rydberg Ions Interacting With Solid Surfaces Under The Grazing Incidence Geometry

    Majkic, M. D.; Nedeljkovic, N. N.; Galijas, S. M. D.


    We elaborated the time-symmetric, two-state vector model to investigate the intermediate stages of the electron capture into the Rydberg states of multiply charged ions interacting with solid surface under the grazing incidence geometry. The neutralization distances for the ions XeZ+ interacting with Al-surface are calculated, for core charges Z ?[5,30]. The corresponding mean neutralization distances are in agreement with the data deduced from the measured kinetic energy gain due to the image acceleration of the ions.

  13. Interactions between glycine derivatives and mineral surfaces: Implications for the origins of life on planetary surfaces

    Marshall-Bowman, K. J.; Cleaves, H. J.; Sverjensky, D. A.; Hazen, R. M.


    Various mechanisms could have delivered amino acids to the prebiotic Earth (Miller and Orgel 1974). The polymerization of amino acids may have been important for the origin of life, as peptides may have been components for the first self-replicating systems (Kauffman 1971; Yao et al 1998). Though amino acid concentrations in the primitive oceans were likely too dilute for significant oligomerization to occur (Cleaves et al 2009), mineral surface adsorption may have concentrated these biomolecules (Bernal 1951; Lambert 2008). Few studies have examined the catalytic effects of mineral surfaces on aqueous peptide oligomerization or degradation. As unactivated amino acid polymerization is thermodynamically unfavorable and kinetically slow in aqueous solution, we studied the reverse reaction of polymer degradation to measure potential mineral catalysis. Glycine (G) derivatives glycylglycine (GG), diketopiperazine (DKP), and glycylglycylglycine (GGG) were reacted with different minerals (calcite, hematite, montmorillonite, rutile, amorphous silica, and pyrite) in the presence of 0.05 M pH 8.1 KHCO3 buffer and 0.1 M NaCl as background electrolyte. Experiments were performed by reacting the aqueous amino acid derivative-mineral mixtures in a thermostatted oven (modified to accommodate a mechanical rotator) at 25°, 50° or 70°C. Samples were removed after 30, 60, 90, and 140 hours. Samples were then analyzed using high performance liquid chromatography to quantify the products. Besides mineral catalysis, it was determined that degradation of GGG proceeds principally via a GGG → DKP + G mechanism, rather than via GGG → GG + G. Below 70°C kinetics were generally too sluggish to detect catalytic activity over reasonable laboratory time-scales at this pH. At 70°C, pyrite was the only mineral with detectible catalytic effects on the degradation of GGG. GGG degraded ~ 1.5 - 4 x faster in the presence of pyrite than in control reactions, depending on the ratio of solution

  14. DFT study on the interaction between hydrogen sulfide ions and cerussite (110) surface

    Feng, Qicheng; Wen, Shuming; Deng, Jiushuai; Zhao, Wenjuan


    The interaction between hydrogen sulfide ions (HS-) and the cerussite surface was simulated using density functional theory (DFT) calculations. The calculated results show that Pb atoms are the dominating active sites for the subsequent reaction on the cerussite (110) surface. The S atom in HS- ions can readily interact with the Pb atoms at the cerussite surface layers with the interaction energy of -5.19 eV, resulting in the formation of lead sulfide species. An obvious difference occurs when HS- ions interact with the various Pb atoms on the cerussite surface. The density of state analysis reveals that the Pb 6p orbital at the mineral surface layers and S 3p orbital from HS- ions are overlapped between -1.5 and 0.5 eV near the Fermi level, indicating a stable chemical adsorption. The Mulliken population result suggests that the electron transfer exists between the bonding atoms and the oxidation of the HS- ions is involved in the adsorption process. This study provides an insight into the sulfidization mechanism at an atomic level, and further confirms the experimental phenomenon proposed in our previous work.

  15. Detection of molecular interactions at membrane surfaces through colloid phase transitions

    Baksh, Michael M.; Jaros, Michal; Groves, Jay T.


    The molecular architecture of-and biochemical processes within-cell membranes play important roles in all living organisms, with many drugs and infectious disease agents targeting membranes. Experimental studies of biochemical reactions on membrane surfaces are challenging, as they require a membrane environment that is fluid (like cell membranes) but nevertheless allows for the efficient detection and characterization of molecular interactions. One approach uses lipid membranes supported on solid substrates such as silica or polymers: although the membrane is trapped near the solid interface, it retains natural fluidity and biological functionality and can be implanted with membrane proteins for functional studies. But the detection of molecular interactions involving membrane-bound species generally requires elaborate techniques, such as surface plasmon resonance or total internal reflection fluorescence microscopy. Here we demonstrate that colloidal phase transitions of membrane-coated silica beads provide a simple and label-free method for monitoring molecular interactions on lipid membrane surfaces. By adjusting the lipid membrane composition and hence the pair interaction potential between the membrane-supporting silica beads, we poise our system near a phase transition so that small perturbations on the membrane surface induce dramatic changes in the macroscopic organization of the colloid. We expect that this approach, used here to probe with high sensitivity protein binding events at membrane surfaces, can be applied to study a broad range of cell membrane processes.

  16. Synergistic foaming and surface properties of a weakly interacting mixture of soy glycinin and biosurfactant stevioside.

    Wan, Zhi-Li; Wang, Li-Ying; Wang, Jin-Mei; Yuan, Yang; Yang, Xiao-Quan


    The adsorption of the mixtures of soy glycinin (11S) with a biosurfactant stevioside (STE) at the air-water interface was studied to understand its relation with foaming properties. A combination of several techniques such as dynamic surface tension, dilatational rheology, fluorescence spectroscopy, and isothermal titration calorimetry (ITC) was used. In the presence of intermediate STE concentrations (0.25-0.5%), the weak binding of STE with 11S in bulk occurred by hydrophobic interactions, which could induce conformational changes of 11S, as evidenced by fluorescence and ITC. Accordingly, the strong synergy in reducing surface tension and the plateau in surface elasticity for mixed 11S-STE layers formed from the weakly interacting mixtures were clearly observed. This effect could be explained by the complexation with STE, which might facilitate the partial dissociation and further unfolding of 11S upon adsorption, thus enhancing the protein-protein and protein-STE interfacial interactions. These surface properties were positively reflected in foams produced by the weakly interacting system, which exhibited good foaming capacity and considerable stability probably due to better response to external stresses. However, at high STE concentrations (1-2%), as a consequence of the interface dominated by STE due to the preferential adsorption of STE molecules, the surface elasticity of layers dramatically decreased, and the resultant foams became less stable.

  17. Cytochrome c interaction with hematite ({alpha}-Fe{sub 2}O{sub 3}) surfaces

    Eggleston, Carrick M. [Department of Geology and Geophysics, University of Wyoming, Laramie, WY 82071 (United States)]. E-mail:; Khare, Nidhi [Department of Geology and Geophysics, University of Wyoming, Laramie, WY 82071 (United States); Lovelace, David M. [Department of Geology and Geophysics, University of Wyoming, Laramie, WY 82071 (United States)


    The interaction of metalloproteins such as cytochromes with oxides is of interest for a number of reasons, including molecular catalysis of environmentally important mineral-solution electron transfer reactions (e.g., dehalogenations) and photovoltaic applications. Iron reduction by bacteria, thought to be cytochrome mediated, is of interest for geochemical and environmental remediation reasons. As a baseline for understanding cytochrome interaction with ferric oxide surfaces, we report on the interaction of mitochondrial cytochrome c (Mcc), a well-studied protein, with hematite ({alpha}-Fe{sub 2}O{sub 3}) surfaces. Mcc sorbs strongly to hematite from aqueous solution in a narrow pH range corresponding to opposite charge on Mcc and hematite (between pH 8.5 and 10, Mcc is positively charged and hematite surfaces are negatively charged). Cyclic voltammetry of Mcc using hematite electrodes gives redox potentials characteristic of Mcc in a native conformational state, with no evidence for unfolding on the hematite surface. Atomic force microscopy imaging is consistent with a loosely attached adsorbate that is easily deformed by the AFM tip. In phosphate-containing solution, Mcc adhers to the surface more strongly. These results establish hematite as a viable material for electrochemical and spectroscopic characterization of cytochrome-mineral interaction.

  18. Interaction of a Surface Acoustic Wave with a Two-dimensional Electron Gas

    YANG Shi-Jie; ZHAO Hu; YU Yue


    When a surface acoustic wave (SAW) propagates on the surface of a GaAs semiconductor, coupling between electrons in the two-dimensional electron gas beneath the interface and the elastic host crystal through piezoelectric interaction will attenuate the SAW. The coupling coefficient is calculated for the SAW propagating along an arbitrary direction. It is found that the coupling strength is strongly dependent on the propagating direction. When the SAW propagates along the [011] direction, the coupling becomes quite weak.

  19. Anisotropic surface-state-mediated RKKY interaction between adatoms on a hexagonal lattice

    Patrone, Paul N.; Einstein, T. L.


    Motivated by recent numerical studies of Ag on Pt(111), we derive an expression for the RKKY interaction mediated by surface states, considering the effect of anisotropy in the Fermi edge. Our analysis is based on a stationary phase approximation. The main contribution to the interaction comes from electrons whose Fermi velocity vF is parallel to the vector R connecting the interacting adatoms; we show that, in general, the corresponding Fermi wave vector kF is not parallel to R. The interaction is oscillatory; the amplitude and wavelength of oscillations have angular dependence arising from the anisotropy of the surface-state band structure. The wavelength, in particular, is determined by the projection of this kF (corresponding to vF) onto the direction of R. Our analysis is easily generalized to other systems. For Ag on Pt(111), our results indicate that the RKKY interaction between pairs of adatoms should be nearly isotropic and so cannot account for the anisotropy found in the studies motivating our work. However, for metals with surface-state dispersions similar to Be(101¯0), we show that the RKKY interaction should have considerable anisotropy.

  20. CH-π Interaction Driven Macroscopic Property Transition on Smart Polymer Surface

    Li, Minmin; Qing, Guangyan; Xiong, Yuting; Lai, Yuekun; Sun, Taolei


    Life systems have evolved to utilize weak noncovalent interactions, particularly CH-π interaction, to achieve various biofunctions, for example cellular communication, immune response, and protein folding. However, for artificial materials, it remains a great challenge to recognize such weak interaction, further transform it into tunable macroscopic properties and realize special functions. Here we integrate monosaccharide-based CH-π receptor capable of recognizing aromatic peptides into a smart polymer with three-component “Recognition-Mediating-Function” design, and report the CH-π interaction driven surface property switching on smart polymer film, including wettability, adhesion, viscoelasticity and stiffness. Detailed studies indicate that, the CH-π interaction induces the complexation between saccharide unit and aromatic peptide, which breaks the initial amphiphilic balance of the polymer network, resulting in contraction-swelling conformational transition for polymer chains and subsequent dramatic switching in surface properties. This work not only presents a new approach to control the surface property of materials, but also points to a broader research prospect on CH-π interaction at a macroscopic level.

  1. CH-π Interaction Driven Macroscopic Property Transition on Smart Polymer Surface.

    Li, Minmin; Qing, Guangyan; Xiong, Yuting; Lai, Yuekun; Sun, Taolei


    Life systems have evolved to utilize weak noncovalent interactions, particularly CH-π interaction, to achieve various biofunctions, for example cellular communication, immune response, and protein folding. However, for artificial materials, it remains a great challenge to recognize such weak interaction, further transform it into tunable macroscopic properties and realize special functions. Here we integrate monosaccharide-based CH-π receptor capable of recognizing aromatic peptides into a smart polymer with three-component "Recognition-Mediating-Function" design, and report the CH-π interaction driven surface property switching on smart polymer film, including wettability, adhesion, viscoelasticity and stiffness. Detailed studies indicate that, the CH-π interaction induces the complexation between saccharide unit and aromatic peptide, which breaks the initial amphiphilic balance of the polymer network, resulting in contraction-swelling conformational transition for polymer chains and subsequent dramatic switching in surface properties. This work not only presents a new approach to control the surface property of materials, but also points to a broader research prospect on CH-π interaction at a macroscopic level.

  2. Interactions of Bacterial Lipopolysaccharides with Gold Nanorod Surfaces Investigated by Refractometric Sensing.

    Abadeer, Nardine S; Fülöp, Gergő; Chen, Si; Käll, Mikael; Murphy, Catherine J


    The interface between nanoparticles and bacterial surfaces is of great interest for applications in nanomedicine and food safety. Here, we demonstrate that interactions between gold nanorods and bacterial surface molecules are governed by the nanoparticle surface coating. Polymer-coated gold nanorod substrates are exposed to lipopolysaccharides extracted from Pseudomonas aeruginosa, Salmonella enterica and Escherichia coli, and attachment is monitored using localized surface plasmon resonance refractometric sensing. The number of lipopolysaccharide molecules attached per nanorod is calculated from the shift in the plasmon maximum, which results from the change in refractive index after analyte binding. Colloidal gold nanorods in water are also incubated with lipopolysaccharides to demonstrate the effect of lipopolysaccharide concentration on plasmon shift, ζ-potential, and association constant. Both gold nanorod surface charge and surface chemistry affect gold nanorod-lipopolysaccharide interactions. In general, anionic lipopolysaccharides was found to attach more effectively to cationic gold nanorods than to neutral or anionic gold nanorods. Some variation in lipopolysaccharide attachment is also observed between the three strains studied, demonstrating the potential complexity of bacteria-nanoparticle interactions.

  3. A review of epiphyte community development: surface interactions and settlement on seagrass.

    Michael, Teena S; Shin, Hyun Woung; Hanna, Richard; Spafford, David C


    A focus of community ecology is the spatial distribution of species assemblages and the interactions among species and abiotic features of the environment. While the ubiquity of species associations is apparent, it is less clear if interactions within a community impart an organizational structure to the community. Do settlement processes in early stages of community development contribute to later community structure? What are the interfacial forces that lead to recruitment and colonization of diverse substrata? This review examines seagrasses as living substrates for epiphyte colonization and the surface interactions which may determine settlement success. These epiphytes include primary producers which contribute to biodiversity and are bioindicators of pollution/nutrient enrichment.

  4. Influence of Surface Topographical Interaction between Tool and Material in Micro-Deep Drawing

    Shimizu, Tetsuhide; Murashige, Yushiro; Ito, Kuniyoshi; Manabe, Ken-Ichi

    In the miniaturization of dimensions for sheet metal forming, the relative ratio of the surface asperities of tools and blanks to the outside dimensions becomes larger than that in the case of the conventional macroscale process. This means that the surface asperities may affect frictional behavior, so that it would also affect processing characteristics and accuracy of products. In this report, micro-deep drawing for producing cups of 700μm diameter and 20μm thickness is conducted using microtools and stainless steel foils with different surface conditions. To evaluate the effects of surface properties on micro-formability and micro-forming accuracy, punch force, surface accuracy, and the thickness strain distribution of microcups are experimentally investigated. Additionally, using a finite element (FE) model that considers surface roughness, the effect of surface roughness on formability is analyzed under different tool and material surface conditions. Results show that the global forming behavior in microforming is subjected much more intensely to tribological contact behavior, which is caused by the difference of surface asperities, than that in the case of the macroscale region. Moreover, it is shown that predominant factor over this local tribological behavior is the interaction of both tool/material surface asperities that depends on the normal load condition.

  5. Probing anisotropic surface properties and interaction forces of chrysotile rods by atomic force microscopy and rheology.

    Yang, Dingzheng; Xie, Lei; Bobicki, Erin; Xu, Zhenghe; Liu, Qingxia; Zeng, Hongbo


    Understanding the surface properties and interactions of nonspherical particles is of both fundamental and practical importance in the rheology of complex fluids in various engineering applications. In this work, natural chrysotile, a phyllosilicate composed of 1:1 stacked silica and brucite layers which coil into cylindrical structure, was chosen as a model rod-shaped particle. The interactions of chrysotile brucite-like basal or bilayered edge planes and a silicon nitride tip were measured using an atomic force microscope (AFM). The force-distance profiles were fitted using the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, which demonstrates anisotropic and pH-dependent surface charge properties of brucite-like basal plane and bilayered edge surface. The points of zero charge (PZC) of the basal and edge planes were estimated to be around pH 10-11 and 6-7, respectively. Rheology measurements of 7 vol % chrysotile (with an aspect ratio of 14.5) in 10 mM NaCl solution showed pH-dependent yield stress with a local maximum around pH 7-9, which falls between the two PZC values of the edge and basal planes of the rod particles. On the basis of the surface potentials of the edge and basal planes obtained from AFM measurements, theoretical analysis of the surface interactions of edge-edge, basal-edge, and basal-basal planes of the chrysotile rods suggests the yield stress maximum observed could be mainly attributed to the basal-edge attractions. Our results indicate that the anisotropic surface properties (e.g., charges) of chrysotile rods play an important role in the particle-particle interaction and rheological behavior, which also provides insight into the basic understanding of the colloidal interactions and rheology of nonspherical particles.

  6. Impact of surface coating and food-mimicking media on nanosilver-protein interaction

    Burcza, Anna; Gräf, Volker; Walz, Elke; Greiner, Ralf


    The application of silver nanoparticles (AgNPs) in food contact materials has recently become a subject of dispute due to the possible migration of silver in nanoform into foods and beverages. Therefore, the analysis of the interaction of AgNPs with food components, especially proteins, is of high importance in order to increase our knowledge of the behavior of nanoparticles in food matrices. AgPURE™ W10 (20 nm), an industrially applied nanomaterial, was compared with AgNPs of similar size frequently investigated for scientific purposes differing in the surface capping agent (spherical AgNP coated with either PVP or citrate). The interactions of the AgNPs with whey proteins (BSA, α-lactalbumin and β-lactoglobulin) at different pH values (4.2, 7 or 7.4) were investigated using surface plasmon resonance, SDS-PAGE, and asymmetric flow field-flow fractionation. The data obtained by the three different methods correlated well. Besides the nature of the protein and the nanoparticle coating, the environment was shown to affect the interaction significantly. The strongest interaction was obtained with BSA and AgNPs in an acidic environment. Neutral and slightly alkaline conditions however, seemed to prevent the AgNP-protein interaction almost completely. Furthermore, the interaction of whey proteins with AgPURE™ W10 was found to be weaker compared to the interaction with the other two AgNPs under all conditions investigated.

  7. Impact of surface coating and food-mimicking media on nanosilver-protein interaction

    Burcza, Anna, E-mail:; Gräf, Volker; Walz, Elke; Greiner, Ralf [Max Rubner-Institute, Department of Food Technology and Bioprocess Engineering (Germany)


    The application of silver nanoparticles (AgNPs) in food contact materials has recently become a subject of dispute due to the possible migration of silver in nanoform into foods and beverages. Therefore, the analysis of the interaction of AgNPs with food components, especially proteins, is of high importance in order to increase our knowledge of the behavior of nanoparticles in food matrices. AgPURE™ W10 (20 nm), an industrially applied nanomaterial, was compared with AgNPs of similar size frequently investigated for scientific purposes differing in the surface capping agent (spherical AgNP coated with either PVP or citrate). The interactions of the AgNPs with whey proteins (BSA, α-lactalbumin and β-lactoglobulin) at different pH values (4.2, 7 or 7.4) were investigated using surface plasmon resonance, SDS-PAGE, and asymmetric flow field-flow fractionation. The data obtained by the three different methods correlated well. Besides the nature of the protein and the nanoparticle coating, the environment was shown to affect the interaction significantly. The strongest interaction was obtained with BSA and AgNPs in an acidic environment. Neutral and slightly alkaline conditions however, seemed to prevent the AgNP-protein interaction almost completely. Furthermore, the interaction of whey proteins with AgPURE™ W10 was found to be weaker compared to the interaction with the other two AgNPs under all conditions investigated.

  8. Effect of metal support interaction on surface segregation in Pd Pt nanoparticles

    De Sarkar, A.; Menon, Mahesh; Khanra, Badal C.


    In this work, we present the results of our Monte Carlo (MC) simulation studies for the segregation behavior of supported, clean and gas-covered Pd-Pt nanoparticles as a function of the metal-support interaction. For preferential Pd-support interaction, the base of the nanoparticle is found to get enriched with Pd atoms; while for preferential interaction of Pt atoms with the support the base gets enriched in Pt. The composition of the rest of the particle changes slightly with the metal-support interaction. The presence of oxygen and hydrogen atoms does not influence the role of the metal-support interaction on the surface composition of Pd-Pt nanoparticles. The simulation results are found to be in total agreement with the known experimental results.

  9. Interparticle interactions effects on the magnetic order in surface of FeO4 nanoparticles.

    Lima, E; Vargas, J M; Rechenberg, H R; Zysler, R D


    We report interparticle interactions effects on the magnetic structure of the surface region in Fe3O4 nanoparticles. For that, we have studied a desirable system composed by Fe3O4 nanoparticles with (d) = 9.3 nm and a narrow size distribution. These particles present an interesting morphology constituted by a crystalline core and a broad (approximately 50% vol.) disordered superficial shell. Two samples were prepared with distinct concentrations of the particles: weakly-interacting particles dispersed in a polymer and strongly-dipolar-interacting particles in a powder sample. M(H, T) measurements clearly show that strong dipolar interparticle interaction modifies the magnetic structure of the structurally disordered superficial shell. Consequently, we have observed drastically distinct thermal behaviours of magnetization and susceptibility comparing weakly- and strongly-interacting samples for the temperature range 2 K hysteresis loops of the dispersed sample that is not observed in the hysteresis loops of the powder one.




    In recent years, several new interesting phenomena have been discovered when studying the interaction of sulphur with bimetallic surfaces using the modern techniques of surface science. Very small amounts of sulphur can induce dramatic changes in the morphology of bimetallic surfaces. The electronic perturbations associated with the formation of a heteronuclear metal-metal bond affect the reactivity of the bonded metals toward sulphur. This can be a very important issue to consider when trying to minimize the negative effects of sulphur poisoning or dealing with the design of desulfurization catalysts.

  11. Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

    Olsen, Thomas; Yan, Jun; Mortensen, Jens Jørgen


    We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the random phase approximation (RPA). For these adsorption systems covalent and dispersive interactions are equally important and while commonly used approximations...... for exchange-correlation functionals give inadequate descriptions of either van der Waals or chemical bonds, RPA accounts accurately for both. It is found that the adsorption is a delicate competition between a weak chemisorption minimum close to the surface and a physisorption minimum further from the surface....

  12. Surface water waves interaction in a circular vessel with oscillating walls.

    Denissenko, Petr; Hsieh, Din-Yu


    Surface water waves appeared in a circular elastic vessel (modelled after the Chinese antique "Dragon Wash") are studied experimentally. Interaction of different wave modes are investigated. For small amplitude of wall oscillations, only the axisymmetric capillary wave mode, which is hardly visible to naked eyes, exists. When the amplitude is increased, half-frequency circumferential wave appears. Further increase of amplitude leads to chaotic behavior of surface waves. For large amplitudes, water drops jumping from edge regions are observed. Then, excitation of different modes of low frequency axisymmetric gravity waves may be obtained. Conditions for appearance of these gravity waves are investigated. Optical methods were applied for water surface diagnostics.

  13. Electron emission induced by resonant coherent ion-surface interaction at grazing incidence

    Garcia de Abajo, F.J. (Departamento de Ciencias de la Computacion e Inteligencia Artificial, Facultad de Informatica, Universidad del Pais Vasco, Apartado 649, 20080 San Sebastian (Spain)); Ponce, V.H. (Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche, Rio Negro (Argentina)); Echenique, P.M. (Departamento de Fisica de Materiales, Facultad de Quimica, Universidad del Pais Vasco, Apartado 1072, 20080 San Sebastian (Spain))


    A new spectroscopy based on the resonant coherently induced electron loss to the continuum in ion-surface scattering under grazing incidence is proposed. A series of peaks, corresponding to the energy differences determined by the resonant interaction with the rows of atoms in the surface, is predicted to appear in the energy distribution of electrons emitted from electronic states bound to the probe. Calculations for MeV He{sup +} ions scattered at a W(001) surface along the {l angle}100{r angle} direction with a glancing angle of 0--2 mrad show a total yield close to 1.

  14. X-ray spectra induced in highly charged 40Arq+ interacting with Au surface


    By use of optical spectrum technology, the spectra of X-ray induced by highly charged 40Arq+ ions interacting with Au surface have been studied. The results show that the argon Kα X-ray were emitted from the hollow atoms formed below the surface. There is a process of multi-electron exciting in neutralization of the Ar16+ion, with electronic configuration 1s2 in its ground state below the solid surface. The yield of the projectile Kα X-ray is related to its initial electronic configuration, and the yield of the target X-ray is related to the projectile kinetic energy.

  15. Dynamics of near-surface electric discharges and mechanisms of their interaction with the airflow

    Leonov, Sergey B.; Adamovich, Igor V.; Soloviev, Victor R.


    The main focus of the review is on dynamics and kinetics of near-surface discharge plasmas, such as surface dielectric barrier discharges sustained by AC and repetitively pulsed waveforms, pulsed DC discharges, and quasi-DC discharges, generated in quiescent air and in the airflow. A number of technical issues related to plasma flow control applications are discussed in detail, including discharge development via surface ionization waves, charge transport and accumulation on dielectric surface, discharge contraction, different types of flow perturbations generated by surface discharges, and effect of high-speed flow on discharge dynamics. In the first part of the manuscript, plasma morphology and results of electrical and optical emission spectroscopy measurements are discussed. Particular attention is paid to dynamics of surface charge accumulation and dissipation, both in diffuse discharges and during development of ionization instabilities resulting in discharge contraction. Contraction leads to significant increase of both the surface area of charge accumulation and the energy coupled to the plasma. The use of alternating polarity pulse waveforms accelerates contraction of surface dielectric barrier discharges and formation of filamentary plasmas. The second part discusses the interaction of discharge plasmas with quiescent air and the external airflow. Four major types of flow perturbations have been identified: (1) low-speed near-surface jets generated by electrohydrodynamic interaction (ion wind); (2) spanwise and streamwise vortices formed by both electrohydrodynamic and thermal effects; (3) weak shock waves produced by rapid heating in pulsed discharges on sub-microsecond time scale; and (4) near-surface localized stochastic perturbations, on sub-millisecond time, detected only recently. The mechanism of plasma-flow interaction remains not fully understood, especially in filamentary surface dielectric barrier discharges. Localized quasi-DC surface

  16. NMR mapping of RANTES surfaces interacting with CCR5 using linked extracellular domains.

    Schnur, Einat; Kessler, Naama; Zherdev, Yuri; Noah, Eran; Scherf, Tali; Ding, Fa-Xiang; Rabinovich, Svetlana; Arshava, Boris; Kurbatska, Victoria; Leonciks, Ainars; Tsimanis, Alexander; Rosen, Osnat; Naider, Fred; Anglister, Jacob


    Chemokines constitute a large family of small proteins that regulate leukocyte trafficking to the site of inflammation by binding to specific cell-surface receptors belonging to the G-protein-coupled receptor (GPCR) superfamily. The interactions between N-terminal (Nt-) peptides of these GPCRs and chemokines have been studied extensively using NMR spectroscopy. However, because of the lower affinities of peptides representing the three extracellular loops (ECLs) of chemokine receptors to their respective chemokine ligands, information concerning these interactions is scarce. To overcome the low affinity of ECL peptides to chemokines, we linked two or three CC chemokine receptor 5 (CCR5) extracellular domains using either biosynthesis in Escherichia coli or chemical synthesis. Using such chimeras, CCR5 binding to RANTES was followed using (1)H-(15)N-HSQC spectra to monitor titration of the chemokine with peptides corresponding to the extracellular surface of the receptor. Nt-CCR5 and ECL2 were found to be the major contributors to CCR5 binding to RANTES, creating an almost closed ring around this protein by interacting with opposing faces of the chemokine. A RANTES positively charged surface involved in Nt-CCR5 binding resembles the positively charged surface in HIV-1 gp120 formed by the C4 and the base of the third variable loop of gp120 (V3). The opposing surface on RANTES, composed primarily of β2-β3 hairpin residues, binds ECL2 and was found to be analogous to a surface in the crown of the gp120 V3. The chemical and biosynthetic approaches for linking GPCR surface regions discussed herein should be widely applicable to the investigation of interactions of extracellular segments of chemokine receptors with their respective ligands.

  17. Nisin adsorption on hydrophilic and hydrophobic surfaces: evidence of its interactions and antibacterial activity.

    Karam, Layal; Jama, Charafeddine; Nuns, Nicolas; Mamede, Anne-Sophie; Dhulster, Pascal; Chihib, Nour-Eddine


    Study of peptides adsorption on surfaces remains a current challenge in literature. A complementary approach, combining X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) was used to investigate the antimicrobial peptide nisin adsorption on hydrophilic and hydrophobic surfaces. The native low density polyethylene was used as hydrophobic support and it was grafted with acrylic acid to render it hydrophilic. XPS permitted to confirm nisin adsorption and to determine its amount on the surfaces. ToF-SIMS permitted to identify the adsorbed bacteriocin type and to observe its distribution and orientation behavior on both types of surfaces. Nisin was more oriented by its hydrophobic side to the hydrophobic substrate and by its hydrophilic side to the outer layers of the adsorbed peptide, in contrast to what was observed on the hydrophilic substrate. A correlation was found between XPS and ToF-SIMS results, the types of interactions on both surfaces and the observed antibacterial activity. Such interfacial studies are crucial for better understanding the peptides interactions and adsorption on surfaces and must be considered when setting up antimicrobial surfaces.

  18. Modulation of graft architectures for enhancing hydrophobic interaction of biomolecules with thermoresponsive polymer-grafted surfaces.

    Idota, Naokazu; Kikuchi, Akihiko; Kobayashi, Jun; Sakai, Kiyotaka; Okano, Teruo


    This paper describes the effects of graft architecture of poly(N-isopropylacrylamide) (PIPAAm) brush surfaces on thermoresponsive aqueous wettability changes and the temperature-dependent hydrophobic interaction of steroids in silica capillaries (I.D.: 50 μm). PIPAAm brushes were grafted onto glass substrates by surface-initiated atom transfer radical polymerization (ATRP) that is one of the living radical polymerization techniques. Increases in the graft density and chain length of PIPAAm brushes increased the hydration of polymer brushes, resulting in the increased hydrophilic properties of the surface below the transition temperature of PIPAAm at 32 °C. More hydrophobic surface properties were also observed on surfaces modified with the block copolymers of IPAAm and n-butyl methacrylate (BMA) than that with IPAAm homopolymer-grafted surfaces over the transition temperature. Using PBMA-b-PIPAAm-grafted silica capillaries, the baseline separation of steroids was successfully achieved by only changing temperature. The incorporation of hydrophobic PBMA chains in grafted PIPAAm enhanced the hydrophobic interaction with testosterone above the transition temperature. The surface modification of hydrophobicity-enhanced thermoresponsive polymers is a promising method for the preparation of thermoresponsive biointerfaces that can effectively modulated their biomolecule and cell adsorption with the wide dynamic range of hydrophilic/hydrophobic property change across the transition temperature.

  19. Probing the interaction of individual amino acids with inorganic surfaces using atomic force spectroscopy.

    Razvag, Yair; Gutkin, Vitaly; Reches, Meital


    This article describes single-molecule force spectroscopy measurements of the interaction between individual amino acid residues and inorganic surfaces in an aqueous solution. In each measurement, there is an amino acid residue, lysine, glutamate, phenylalanine, leucine, or glutamine, and each represents a class of amino acids (positively or negatively charged, aromatic, nonpolar, and polar). Force-distance curves measured the interaction of the individual amino acid bound to a silicon atomic force microscope (AFM) tip with a silcon substrate, cut from a single-crystal wafer, or mica. Using this method, we were able to measure low adhesion forces (below 300 pN) and could clearly determine the strength of interactions between the individual amino acid residues and the inorganic substrate. In addition, we observed how changes in the pH and ionic strength of the solution affected the adsorption of the residues to the substrates. Our results pinpoint the important role of hydrophobic interactions among the amino acids and the substrate, where hydrophobic phenylalanine exhibited the strongest adhesion to a silicon substrate. Additionally, electrostatic interactions also contributed to the adsorption of amino acid residues to inorganic substrates. A change in the pH or ionic strength values of the buffer altered the strength of interactions among the amino acids and the substrate. We concluded that the interplay between the hydrophobic forces and electrostatic interactions will determine the strength of adsorption among the amino acids and the surface. Overall, these results contribute to our understanding of the interaction at the organic-inorganic interface. These results may have implications for our perception of the specificity of peptide binding to inorganic surfaces. Consequently, it would possibly lead to a better design of composite materials and devices.

  20. On the interfacial interaction between bituminous binders and mineral surfaces as present in asphalt mixtures

    Fischer, Hartmut R., E-mail: [TNO Technical Sciences, De Rondom 1, 5612 AP Eindhoven (Netherlands); Dillingh, E.C.; Hermse, C.G.M. [TNO Technical Sciences, De Rondom 1, 5612 AP Eindhoven (Netherlands)


    Highlights: Black-Right-Pointing-Pointer Direct measurement of the contact angle between different phases of the microstructure of bitumen and aggregate surfaces of different chemical nature using AFM. Black-Right-Pointing-Pointer Common schema of adhesion of bitumen on aggregates via asphaltene precipitation. Black-Right-Pointing-Pointer Surface roughness/porosity more important than chemical nature for strength of adhesion between aggregate and bitumen. - Abstract: The interfacial interaction between bituminous binders and several mineral surfaces of different chemical nature as present in asphalt mixtures has been investigated using atomic force microscopy. Several dry mineral surfaces display comparable wetting with respect to the different phases present in the micro-structure of bitumen, regardless of differences in their chemical nature. The peri/catana-phase shows a preferential wetting due to adsorption of asphaltene aggregates to the mineral surfaces.

  1. Interactions of the land-surface with the atmospheric boundary layer

    Ek, M.B.


    We study daytime land-atmosphere interaction using a one-dimensional (column) coupled land-surface - atmospheric boundary-Iayer (ABL) model and data sets gathered at Cabauw (1978, central Netherlands) and during the Hydrological and Atmospheric Pilot Experiment - Modélisation du Bilan Hydrique (HAPE

  2. Insights into the role of material surface topography and wettability on cell-material interactions

    Papenburg, Bernke J.; Rodrigues, Emillie Dooms; Wessling, Matthias; Stamatialis, Dimitris


    This work investigates the effect of surface topography and biomaterial wettability on protein absorption, cell attachment, proliferation and morphology and reveals important insights in the complexity of cell-material interactions. We use various materials, i.e. poly(dimethyl siloxane) (PDMS), poly

  3. Inverse modeling of cloud-aerosol interactions -- Part 1: Detailed response surface analysis

    Partridge, D.G.; Vrugt, J.A.; Tunved, P.; Ekman, A.M.L.; Gorea, D.; Sooroshian, A.


    New methodologies are required to probe the sensitivity of parameters describing cloud droplet activation. This paper presents an inverse modeling-based method for exploring cloud-aerosol interactions via response surfaces. The objective function, containing the difference between the measured and

  4. Natural and pyrogenic humic acids at goethite and natural oxide surfaces interacting with phosphate

    Hiemstra, T.; Mia, S.; Duhaut, P.B.; Molleman, B.


    Fulvic and humic acids have a large variability in binding to metal (hydr) oxide surfaces and interact differently with oxyanions, as examined here experimentally. Pyrogenic humic acid has been included in our study since it will be released to the environment in the case of large-scale application

  5. Interactions between bacteria and solid surfaces in relation to bacterial transport in porous media

    Rijnaarts, H.H.M.


    Interactions between bacteria and solid surfaces strongly influence the behaviour of bacteria in natural and engineered ecosystems. Many biofilm reactors and terrestrial environments are porous media. The purpose of the research presented in this thesis is to gain a better insight into the

  6. Approaches to characterizing biogeochemistry effects of groundwater and surface water interaction at the riparian interface

    Groundwater-surface water interaction (GSI) in riparian ecosystems strongly influences biological activity that controls nutrient flux and processes. Shallow groundwater in riparian zones is a hot spot for nitrogen removal processes, a storage zone for solutes, and a target for ...

  7. Interaction between Nitrous Oxide, Sevoflurane, and Opioids A Response Surface Approach

    Vereecke, Hugo E. M.; Proost, Johannes H.; Heyse, Bjorn; Eleveld, Douglas J.; Katoh, Takasumi; Luginbuehl, Martin; Struys, Michel M. R. F.


    Background: The interaction of sevoflurane and opioids can be described by response surface modeling using the hierarchical model. We expanded this for combined administration of sevoflurane, opioids, and 66 vol.% nitrous oxide (N2O), using historical data on the motor and hemodynamic responsiveness

  8. Interaction of multi-walled carbon nanotubes with perfluorinated sulfonic acid ionomers and surface treatment studies

    Andersen, Shuang Ma; Dhiman, Rajnish; Borghei, Maryam


    The interaction between high surface area nano-carbon catalyst supports for proton exchange membrane fuel cells (PEMFCs) and perfluorinated sulfonic acid (Nafion®) ionomer was studied 19 fluorine nuclear magnetic resonance spectroscopy (19F-NMR). The method was developed and improved for more...

  9. Interactions between metal ions and biogeo-surfaces in soil and water

    Weng, L.


    To provide the basis for an improved quantitative risk assessment of heavy metals in the environment, the interactions between the metal ions and the biogeo-surfaces in soil and water were studied using both experimental and modelling approaches.The Donnan membrane technique was developed and optimi

  10. Interactions between bacteria and solid surfaces in relation to bacterial transport in porous media.

    Rijnaarts, H.H.M.


    Interactions between bacteria and solid surfaces strongly influence the behaviour of bacteria in natural and engineered ecosystems. Many biofilm reactors and terrestrial environments are porous media. The purpose of the research presented in this thesis is to gain a better insight into the basic mec

  11. Quantifying protein-protein interactions in the ubiquitin pathway by surface plasmon resonance

    Hartmann-Petersen, Rasmus; Gordon, Colin


    The commercial availability of instruments, such as Biacore, that are capable of monitoring surface plasmon resonance (SPR) has greatly simplified the quantification of protein-protein interactions. Already, this technique has been used for some studies of the ubiquitin-proteasome system. Here we...

  12. Supramolecular Corrals on Surfaces Resulting from Aromatic Interactions of Nonplanar Triazoles

    Jethwa, Siddharth; Kolsbjerg, Esben Leonhard; Vadapoo, Sundar Raja


    -shaped ensemble of bridge site positions on (111) surfaces of copper, silver, or gold. The curvature required to form the corrals is identified to result from the angle dependence of aromatic interactions between molecular phenanthrene moieties. The study provides detailed quantitative insights into triazole...

  13. Anisotropic Surface State Mediated RKKY Interaction Between Adatoms on a Hexagonal Lattice

    Einstein, Theodore; Patrone, Paul


    Motivated by recent numerical studies of Ag on Pt(111), we derive a far-field expression for the RKKY interaction mediated by surface states on a (111) FCC surface, considering the effect of anisotropy in the Fermi edge. The main contribution to the interaction comes from electrons whose Fermi velocity vF is parallel to the vector R connecting the interacting adatoms; we show that in general, the corresponding Fermi wave-vector kF is not parallel to R. The interaction is oscillatory; the amplitude and wavelength of oscillations have angular dependence arising from the anisotropy of the surface state band structure. The wavelength, in particular, is determined by the component of the aforementioned kF that is parallel to R. Our analysis is easily generalized to other systems. For Ag on Pt(111), our results indicate that the RKKY interaction between pairs of adatoms should be nearly isotropic and so cannot account for the anisotropy found in the studies motivating our work.

  14. Computational study on the interactions and orientation of monoclonal human immunoglobulin G on a polystyrene surface

    Javkhlantugs N


    Full Text Available Namsrai Javkhlantugs,1,2 Hexig Bayar,3 Chimed Ganzorig,1 Kazuyoshi Ueda2 1Center for Nanoscience and Nanotechnology and Department of Chemical Technology, School of Chemistry and Chemical Engineering, National University of Mongolia, Ulaanbaatar, Mongolia; 2Department of Advanced Materials Chemistry, Graduate School of Engineering, Yokohama National University, Yokohama, Japan; 3The Key Laboratory of Mammalian Reproductive Biology and Biotechnology of the Ministry of Education, Inner Mongolia University, Hohhot, Inner Mongolia Autonomous Region, People's Republic of China Abstract: Having a theoretical understanding of the orientation of immunoglobulin on an immobilized solid surface is important in biomedical pathogen-detecting systems and cellular analysis. Despite the stable adsorption of immunoglobulin on a polystyrene (PS surface that has been applied in many kinds of immunoassays, there are many uncertainties in antibody-based clinical and biological experimental methods. To understand the binding mechanism and physicochemical interactions between immunoglobulin and the PS surface at the atomic level, we investigated the binding behavior and interactions of the monoclonal immunoglobulin G (IgG on the PS surface using the computational method. In our docking simulation with the different arrangement of translational and rotational orientation of IgG onto the PS surface, three typical orientation patterns of the immunoglobulin G on the PS surface were found. We precisely analyzed these orientation patterns and clarified how the immunoglobulin G interacts with the PS surface at atomic scale in the beginning of the adsorption process. Major driving forces for the adsorption of IgG onto the PS surface come from serine (Ser, aspartic acid (Asp, and glutamic acid (Glu residues. Keywords: bionano interface, immunoassay, polystyrene, IgG, physical adsorption, simulation

  15. Effect of blood storage on erythrocyte/wall interactions: implications for surface charge and rigidity.

    Godin, C; Caprani, A


    In this report, we study, under flow conditions, the interactions of stored erythrocytes with an artificial surface: a microelectrode whose charge density ranges from -15 to +27 microC/cm2. Interactions consist of red cells slowly circulating on the microelectrode and exerting a real contact with the electrode. Interaction is detected and measured by transient fluctuations of the electrolyte resistance obtained by impedance measurement of the microelectrode. Effects of aging induced by storage of whole blood at 4 degrees C show that the surface charge of erythrocytes rapidly decreases when blood is stored for more than 6 days under our experimental conditions. In comparison with trypsin-treated erythrocytes, an eight day storage induces a 60% decrease in the surface charge of red cells. After two weeks of storage, red cells are no longer negatively charged, presumably because of removal of sialic acid. Cells rigidity is significant after 6 days of storage and influences the electrical contact. Membrane rigidity increase could arise from the surface charge decrease. Finally the surface charge decrease could be importance in the use of stored blood.

  16. Exploring site-specific chemical interactions at surfaces: a case study on highly ordered pyrolytic graphite

    Dagdeviren, Omur E.; Götzen, Jan; Altman, Eric I.; Schwarz, Udo D.


    A material’s ability to interact with approaching matter is governed by the structural and chemical nature of its surfaces. Tailoring surfaces to meet specific needs requires developing an understanding of the underlying fundamental principles that determine a surface’s reactivity. A particularly insightful case occurs when the surface site exhibiting the strongest attraction changes with distance. To study this issue, combined noncontact atomic force microscopy and scanning tunneling microscopy experiments have been carried out, where the evolution of the local chemical interaction with distance leads to a contrast reversal in the force channel. Using highly ordered pyrolytic graphite surfaces and metallic probe tips as a model system, we find that at larger tip-sample distances, carbon atoms exhibit stronger attractions than hollow sites while upon further approach, hollow sites become energetically more favorable. For the tunneling current that is recorded at large tip-sample separations during acquisition of a constant-force image, the contrast is dominated by the changes in tip-sample distance required to hold the force constant (‘cross-talk’) at smaller separations the contrast turns into a convolution of this cross-talk and the local density of states. Analysis shows that the basic factors influencing the force channel contrast reversal are locally varying decay lengths and an onset of repulsive forces that occurs for distinct surface sites at different tip-sample distances. These findings highlight the importance of tip-sample distance when comparing the relative strength of site-specific chemical interactions.

  17. UV and IR laser radiation's interaction with metal film and teflon surfaces

    Fedenev, A. V.; Alekseev, S. B.; Goncharenko, I. M.; Koval', N. N.; Lipatov, E. I.; Orlovskii, V. M.; Shulepov, M. A.; Tarasenko, V. F.


    The interaction of Xe ([lambda] [similar] 1.73 [mu]m) and XeCl (0.308 [mu]m) laser radiation with surfaces of metal and TiN-ceramic coatings on glass and steel substrates has been studied. Correlation between parameters of surface erosion versus laser-specific energy was investigated. Monitoring of laser-induced erosion on smooth polished surfaces was performed using optical microscopy. The correlation has been revealed between characteristic zones of thin coatings damaged by irradiation and energy distribution over the laser beam cross section allowing evaluation of defects and adhesion of coatings. The interaction of pulsed periodical CO2 ([lambda] [similar] 10.6 [mu]m), and Xe ([lambda] [similar] 1.73 [mu]m) laser radiation with surfaces of teflon (polytetrafluoroethylene—PTFE) has been studied. Monitoring of erosion track on surfaces was performed through optical microscopy. It has been shown that at pulsed periodical CO2-radiation interaction with teflon the sputtering of polymer with formation of submicron-size particles occurs. Dependencies of particle sizes, form, and sputtering velocity on laser pulse duration and target temperature have been obtained.

  18. Characterization of Interactions between Surface Water and Near-Stream Groundwater along Fish Creek, Teton County, Wyoming, by Using Heat as a Tracer

    Eddy-Miller, Cheryl A.; Wheeler, Jerrod D.; Essaid, Hedeff I.


    cross-sectional models and determine horizontal and vertical hydraulic conductivities. The fluxes of groundwater into the stream or fluxes of stream water into the alluvial aquifer were estimated by using the calibrated VS2DH model for each cross section. Results of the simulations indicated that surface water/groundwater interaction and hydraulic properties were different at the three cross sections. At the most upstream cross section, Teton Village, Fish Creek flowed intermittently and continually gained relatively large quantities of water from April through September. During other times of the year, the stream was dry near the cross section. Saturated hydraulic conductivity set at 1x10-4 m/s in both the horizontal and vertical directions resulted in the best match between simulated and measured temperatures. The Resor's Bridge cross section, about midway between the other two cross sections, was near the point where perennial flow begins. At this cross section, the stream gained water from groundwater during high flow in late spring and summer, was near equilibrium with groundwater during August and September, and lost water to groundwater during the remainder of the year. Horizontal hydraulic conductivity set at 5x10-5 m/s and vertical hydraulic conductivity set at 1x10-5 m/s resulted in the best match between simulated and measured temperatures. The Wilson cross section, the most downstream site, was at USGS streamflow-gaging station 13016450. This part of the stream is perennial and was almost always gaining a small volume of water from groundwater. Saturated hydraulic conductivity set at 1x10-4 m/s in the horizontal direction and at 5x10-6 m/s in the vertical direction resulted in the best match between simulated and measured temperatures. Quantitative values of the flux from groundwater into surface water were estimated by using VS2DH and ranged from 1.1 to 6.6 cubic meters per day (m3/d) at the Teton Village cross section, from -3.8 to 7.4 m3/d at t


    Xiao-ming Xu; Xiao-le Tao; Qiang Zheng


    The surface of calcium carbonate (CaCO3) particles was modified with stearic acid (SA) and the chemicalstructures of the product were characterized by FT-IR analysis. The interaction between polydimethylsiloxane (PDMS) andCaCO3 fillers with different surface character was investigated by means of dynamic rheologicai and bound rubber tests foruncured compounds and mechanical properties measurements for the corresponding vulcanites. The results of dynamic testsindicate that with the increase of SA mass fraction, the span of the linear viscoelastic region broadens and the height of themodulus plateau decreases. The reasons for these are ascribed to that the SA decreases the surface energy of filler particlesand weakens their tendency to agglomerate. Moreover, the results of mechanical measurements reveal that the vulcanizedcompound filled with modified filler has a relative high tensile strength induced by a reinforced interaction between fillerand polymer matrix, which is confirmed by the bound rubber tests and transmission electron microscopy (TEM) observations.

  20. Solar wind interaction with the Reiner Gamma crustal magnetic anomaly: Connecting source magnetization to surface weathering

    Poppe, Andrew R.; Fatemi, Shahab; Garrick-Bethell, Ian; Hemingway, Doug; Holmström, Mats


    Remanent magnetization has long been known to exist in the lunar crust, yet both the detailed topology and ultimate origin(s) of these fields remains uncertain. Some crustal magnetic fields coincide with surface albedo anomalies, known as lunar swirls, which are thought to be formed by differential surface weathering of the regolith underlying crustal fields due to deflection of incident solar wind protons. Here, we present results from a three-dimensional, self-consistent, plasma hybrid model of the solar wind interaction with two different possible source magnetizations for the Reiner Gamma anomaly. We characterize the plasma interaction with these fields and the resulting spatial distribution of charged-particle weathering of the surface and compare these results to optical albedo measurements of Reiner Gamma. The model results constrain the proposed source magnetizations for Reiner Gamma and suggest that vertical crustal magnetic fields are required to produce the observed "dark lanes."

  1. The influence of PAMAM dendrimers surface groups on their interaction with porcine pepsin.

    Ciolkowski, Michal; Rozanek, Monika; Bryszewska, Maria; Klajnert, Barbara


    In this study the ability of three polyamidoamine (PAMAM) dendrimers with different surface charge (positive, neutral and negative) to interact with a negatively charged protein (porcine pepsin) was examined. It was shown that the dendrimer with a positively charged surface (G4 PAMAM-NH2), as well as the dendrimer with a neutral surface (G4 PAMAM-OH), were able to inhibit enzymatic activity of pepsin. It was also found that these dendrimers act as mixed partially non-competitive pepsin inhibitors. The negatively charged dendrimer (G3.5 PAMAM-COOH) was not able to inhibit the enzymatic activity of pepsin, probably due to the electrostatic repulsion between this dendrimer and the protein. No correlation between changes in enzymatic activity of pepsin and alterations in CD spectrum of the protein was observed. It indicates that the interactions between dendrimers and porcine pepsin are complex, multidirectional and not dependent only on disturbances of the secondary structure.

  2. Lactic acid bacteria in dairy food: surface characterization and interactions with food matrix components.

    Burgain, J; Scher, J; Francius, G; Borges, F; Corgneau, M; Revol-Junelles, A M; Cailliez-Grimal, C; Gaiani, C


    This review gives an overview of the importance of interactions occurring in dairy matrices between Lactic Acid Bacteria and milk components. Dairy products are important sources of biological active compounds of particular relevance to human health. These compounds include immunoglobulins, whey proteins and peptides, polar lipids, and lactic acid bacteria including probiotics. A better understanding of interactions between bioactive components and their delivery matrix may successfully improve their transport to their target site of action. Pioneering research on probiotic lactic acid bacteria has mainly focused on their host effects. However, very little is known about their interaction with dairy ingredients. Such knowledge could contribute to designing new and more efficient dairy food, and to better understand relationships between milk constituents. The purpose of this review is first to provide an overview of the current knowledge about the biomolecules produced on bacterial surface and the composition of the dairy matter. In order to understand how bacteria interact with dairy molecules, adhesion mechanisms are subsequently reviewed with a special focus on the environmental conditions affecting bacterial adhesion. Methods dedicated to investigate the bacterial surface and to decipher interactions between bacteria and abiotic dairy components are also detailed. Finally, relevant industrial implications of these interactions are presented and discussed.

  3. RKKY interaction in P-N junction based on surface states of 3D topological insulator

    Zhang, Shuhui; Yang, Wen; Chang, Kai

    The RKKY interaction mediated by conduction electrons supplies a mechanism to realize the long-range coupling of localized spins which is desired for the spin devices. Here, we examine the controllability of RKKY interaction in P-N junction (PNJ) based on surface states of 3D topological insulator (3DTI). In this study, through quantum way but not usual classical analogy to light propagation, the intuitive picture for electron waves across the interface of PNJ is obtained, e.g., Klein tunneling, negative refraction and focusing. Moreover, we perform the numerical calculations for all kinds of RKKY interaction including the Heisenberg, Ising, and Dzyaloshinskii-Moriya terms. We find the focusing of surface states leads to the local augmentation of RKKY interaction. Most importantly, a dimension transition occurs, i.e., the decay rate of RKKY interaction from the deserved 1/R 2 to 1/ R . In addition, the quadratic gate-dependence of RKKY interaction is also beneficial to the application of 3DTI PNJ in the fields of spintronics and quantum computation. This work was supported by the MOST (Grant No. 2015CB921503, and No. 2014CB848700) and NSFC (Grant No. 11434010, No. 11274036, No. 11322542, and No. 11504018).

  4. A model system for carbohydrates interactions on single-crystalline Ru surfaces

    Nguyen, Thanh Nam


    In this thesis, I present a model system for carbohydrate interactions with single-crystalline Ru surfaces. Geometric and electronic properties of copper phthalocyanine (CuPc) on top of graphene on hexagonal Ru(0001), rectangular Ru(10 anti 10) and vicinal Ru(1,1, anti 2,10) surfaces have been studied. First, the Fermi surfaces and band structures of the three Ru surfaces were investigated by high-resolution angle-resolved photoemission spectroscopy. The experimental data and theoretical calculations allow to derive detailed information about the momentum-resolved electronic structure. The results can be used as a reference to understand the chemical and catalytic properties of Ru surfaces. Second, graphene layers were prepared on the three different Ru surfaces. Using low-energy electron diffraction and scanning tunneling microscopy, it was found that graphene can be grown in well-ordered structures on all three surfaces, hexagonal Ru(0001), rectangular Ru(10 anti 10) and vicinal Ru(1,1, anti 2,10), although they have different surface symmetries. Evidence for a strong interaction between graphene and Ru surfaces is a 1.3-1.7 eV increase in the graphene π-bands binding energy with respect to free-standing graphene sheets. This energy variation is due to the hybridization between the graphene pi bands and the Ru 4d electrons, while the lattice mismatch does not play an important role in the bonding between graphene and Ru surfaces. Finally, the geometric and electronic structures of CuPc on Ru(10 anti 10), graphene/Ru(10 anti 10), and graphene/Ru(0001) have been studied in detail. CuPc molecules can be grown well-ordered on Ru(10 anti 10) but not on Ru(0001). The growth of CuPc on graphene/Ru(10 anti 10) and Ru(0001) is dominated by the Moire pattern of graphene. CuPc molecules form well-ordered structures with rectangular unit cells on graphene/Ru(10 anti 10) and Ru(0001). The distance of adjacent CuPc molecules is 15±0.5 Aa and 13±0.5 Aa on graphene/Ru(0001

  5. Structure, orientation, and surface interaction of Alzheimer amyloid-β peptides on the graphite.

    Yu, Xiang; Wang, Qiuming; Lin, Yinan; Zhao, Jun; Zhao, Chao; Zheng, Jie


    The misfolding and aggregation of amyloid-β (Aβ) peptides into amyloid fibrils in solution and on the cell membrane has been linked to the pathogenesis of Alzheimer's disease. Although it is well-known that the presence of different surfaces can accelerate the aggregation of Aβ peptides into fibrils, surface-induced conformation, orientation, aggregation, and adsorption of Aβ peptides have not been well understood at the atomic level. Here, we perform all-atom explicit-water molecular dynamics (MD) simulations to study the orientation change, conformational dynamics, surface interaction of small Aβ aggregates with different sizes (monomer to tetramer), and conformations (α-helix and β-hairpin) upon adsorption on the graphite surface, in comparison with Aβ structures in bulk solution. Simulation results show that hydrophobic graphite induces the quick adsorption of Aβ peptides regardless of their initial conformations and sizes. Upon the adsorption, Aβ prefers to adopt random structure for monomers and to remain β-rich-structure for small oligomers, but not helical structures. More importantly, due to the amphiphilic sequence of Aβ and the hydrophobic nature of graphite, hydrophobic C-terminal residues of higher-order Aβ oligomers appear to have preferential interactions with the graphite surface for facilitating Aβ fibril formation and fibril growth. In combination of atomic force microscopy (AFM) images and MD simulation results, a postulated mechanism is proposed to describe the structure and kinetics of Aβ aggregation from aqueous solution to the graphite surface, providing parallel insights into Aβ aggregation on biological cell membranes.

  6. Activation of secretion and surface alteration of cytolytic T-lymphocytes interacting with target cells.

    Bykovskaya, S N; Shevelev, A A; Kupriyanova, T A


    Cells obtained in mixed lymphocyte culture (MLC) and memory cells adsorbed on the surface of target cells (TC) were examined using scanning and transmission electron microscopy depending on the time of interaction with TC. Three types of lymphocytes were revealed: type I - cells of spherical shape with a smooth surface or an insignificant amount of microvilli; predominantly small and medium-sized lymphocytes contacting TC with non significant involvement of their surface or by several microvilli; type II - oval or round-shaped lymphocytes evenly covered with microvilli with considerably enlarged region of contact; type III cells - predominantly large lymphocytes and lymphoblasts flattened (spread) on TC, with multiple microvilli, ridge-like projections, and ruffles on their surface. TEM revealed activation of the secretory apparatus in the cytoplasm of such lymphocytes. With increased time of interaction, type III cells increase in number (from 8.6% after 10 min to 90.2% after 60 min of incubation). Memory cells show no morphologic signs of secretion in correlation with the absence of lysis of TC on which they are adsorbed. The surface of the lymphocytes adsorbed on the substrate with poly-L-lysin is not noticeably altered. It is suggested that 3 morphological types of lymphocytes correspond to 3 stages of secretion activation. Lymphocyte contact with TC surface is evidently a specific stimulus for activating secretory apparatus of CTL. SEM can be used for quantitation of activated lymphocytes.

  7. Effect of interaction of embedded crack and free surface on remaining fatigue life

    Genshichiro Katsumata


    Full Text Available Embedded crack located near free surface of a component interacts with the free surface. When the distance between the free surface and the embedded crack is short, stress at the crack tip ligament is higher than that at the other area of the cracked section. It can be easily expected that fatigue crack growth is fast, when the embedded crack locates near the free surface. To avoid catastrophic failures caused by fast fatigue crack growth at the crack tip ligament, fitness-for-service (FFS codes provide crack-to-surface proximity rules. The proximity rules are used to determine whether the cracks should be treated as embedded cracks as-is, or transformed to surface cracks. Although the concepts of the proximity rules are the same, the specific criteria and the rules to transform embedded cracks into surface cracks differ amongst FFS codes. This paper focuses on the interaction between an embedded crack and a free surface of a component as well as on its effects on the remaining fatigue lives of embedded cracks using the proximity rules provided by the FFS codes. It is shown that the remaining fatigue lives for the embedded cracks strongly depend on the crack aspect ratio and location from the component free surface. In addition, it can be said that the proximity criteria defined by the API and RSE-M codes give overly conservative remaining lives. On the contrary, the WES and AME codes always give long remaining lives and non-conservative estimations. When the crack aspect ratio is small, ASME code gives non-conservative estimation.

  8. Knowledge discovery of cell-cell and cell-surface interactions

    Su, Jing

    High-throughput cell culture is an emerging technology that shows promise as a tool for research in tissue engineering, drug discovery, and medical diagnostics. An important, but overlooked, challenge is the integration of experimental methods with information processing suitable for handling large databases of cell-cell and cell-substrate interactions. In this work the traditional global descriptions of cell behaviors and surface characteristics was shown insufficient for investigating short-distance cell-to-cell and cell-to-surface interactions. Traditional summary metrics cannot distinguish information of cell near neighborhood from the average, global features, thus often is not suitable for studying distance-sensitive cell behaviors. The problem of traditional summary metrics was addressed by introducing individual-cell based local metrics that emphasize cell local environment. An individual-cell based local data analysis method was established. Contact inhibition of cell proliferation was used as a benchmark for the effectiveness of the local metrics and the method. Where global, summary metrics were unsuccessful, the local metrics successfully and quantitatively distinguished the contact inhibition effects of MC3T3-E1 cells on PLGA, PCL, and TCPS surfaces. In order to test the new metrics and analysis method in detail, a model of cell contact inhibition was proposed. Monte Carlo simulation was performed for validating the individual-cell based local data analysis method as well as the cell model itself. The simulation results well matched with the experimental observations. The parameters used in the cell model provided new descriptions of both cell behaviors and surface characteristics. Based on the viewpoint of individual cells, the local metrics and local data analysis method were extended to the investigation of cell-surface interactions, and a new high-throughput screening and knowledge discovery method on combinatorial libraries, local cell

  9. Flavonoid-membrane Interactions: A Protective Role of Flavonoids at the Membrane Surface?

    Patricia I. Oteiza


    Full Text Available Flavonoids can exert beneficial health effects through multiple mechanisms. In this paper, we address the important, although not fully understood, capacity of flavonoids to interact with cell membranes. The interactions of polyphenols with bilayers include: (a the partition of the more non-polar compounds in the hydrophobic interior of the membrane, and (b the formation of hydrogen bonds between the polar head groups of lipids and the more hydrophilic flavonoids at the membrane interface. The consequences of these interactions are discussed. The induction of changes in membrane physical properties can affect the rates of membrane lipid and protein oxidation. The partition of certain flavonoids in the hydrophobic core can result in a chain breaking antioxidant activity. We suggest that interactions of polyphenols at the surface of bilayers through hydrogen bonding, can act to reduce the access of deleterious molecules (i.e. oxidants, thus protecting the structure and function of membranes.

  10. Strong spin-orbit interaction of light on the surface of atomically thin crystals

    Liu, Mengxia; Cai, Liang; Chen, Shizhen; Liu, Yachao; Luo, Hailu; Wen, Shuangchun


    The photonic spin Hall effect (SHE) can be regarded as a direct optical analogy of the SHE in electronic systems where a refractive index gradient plays the role of an electric potential. However, it has been demonstrated that the effective refractive index fails to adequately explain the light-matter interaction in atomically thin crystals. In this paper, we examine the spin-orbit interaction on the surface of the freestanding atomically thin crystals. We find that it is not necessary to involve the effective refractive index to describe the spin-orbit interaction and the photonic SHE in the atomically thin crystals. The strong spin-orbit interaction and giant photonic SHE are predicted, which can be explained as the large polarization rotation of plane-wave components in order to satisfy the transversality of photon polarization.

  11. Noble gas, alkali and alkaline atoms interacting with a gold surface

    Łach, Grzegorz; Jentschura, Ulrich D; 10.1142/S0217751X1004961X


    The attractive branch of the interaction potentials with the surface of gold have been computed for a large variety of atomic systems: the hydrogen atom, noble gases (He, Ne, Ar, Kr, Xe), alkali atoms (Li, Na, K, Rb, Cs) and alkaline atoms (Be, Mg, Ca, Sr, Ba). The results include highly accurate dynamic polarizabilities for the helium atom calculated using a variational method and explicitly correlated wavefunctions. For other atoms considered we used the data available in the literature. The interaction potentials include both the effects of retardation of the electromagnetic interactions and a realistic representation of the optical response function of gold (beyond the approximation of a perfect conductor). An explicit comparison of our result to the interaction between an atom and a perfect conductor is given.

  12. Experimental study of three-wave interactions among capillary-gravity surface waves

    Haudin, Florence; Deike, Luc; Jamin, Timothée; Falcon, Eric; Berhanu, Michael


    In propagating wave systems, three or four-wave resonant interactions constitute a classical non-linear mechanism exchanging energy between the different scales. Here we investigate three-wave interactions for gravity-capillary surface waves in a closed laboratory tank. We generate two crossing wave-trains and we study their interaction. Using two optical methods, a local one (Laser Doppler Vibrometry) and a spatio-temporal one (Diffusive Light Photography), a third wave of smaller amplitude is detected, verifying the three-wave resonance conditions in frequency and in wavenumber. Furthermore, by focusing on the stationary regime and by taking into account viscous dissipation, we directly estimate the growth rate of the resonant mode. The latter is then compared to the predictions of the weakly non-linear triadic resonance interaction theory. The obtained results confirm qualitatively and extend previous experimental results obtained only for collinear wave-trains. Finally, we discuss the relevance of three-w...

  13. Surface-plasma interactions in GaAs subjected to capacitively coupled RF plasmas

    Surdu-Bob, C C


    Surface compositional changes in GaAs due to RF plasmas of different gases have been investigated by XPS and etch rates were measured using AFM. Angular Resolved XPS (ARXPS) was also employed for depth analysis of the composition of the surface layers. An important role in this study was determination of oxide thickness using XPS data. The study of surface - plasma interaction was undertaken by correlating results of surface analysis with plasma diagnosis. Different experiments were designed to accurately measure the BEs associated with the Ga 3d, Ga 2p sub 3 sub / sub 2 and LMM peaks using XPS analysis and propose identification in terms of the oxides of GaAs. Along with GaAs wafers, some reference compounds such as metallic Ga and Ga sub 2 O sub 3 powder were used. A separate study aiming the identification of the GaAs surface oxides formed on the GaAs surface during and after plasma processing was undertaken. Surface compositional changes after plasma treatment, prior to surface analysis are considered, wi...

  14. Chemical interactions between the present-day Martian atmosphere and surface minerals

    Prinn, Ronald; Fegley, Bruce


    Thermochemical and photochemical reactions between surface minerals and present-day atmospheric constituents are predicted to produce microscopic effects on the surfaces of mineral grains. Relevant reactions hypothesized in the literature include conversions of silicates and volcanic glasses to clay minerals, conversion of ferrous to ferric compounds, and formation of carbonates, nitrates, and sulfates. These types of surface-atmosphere interactions are important for addressing issues such as chemical weathering of minerals, biological potential of the surface environment, and atmospheric stability in both present and past Martian epochs. It is emphasized that the product of these reactions will be observable and interpretable on the microscopic surface layers of Martian surface rocks using modern techniques with obvious implications for sample return from Mars. Macroscopic products of chemical weathering reactions in past Martian epochs are also expected in Martian surface material. These products are expected not only as a result of reactions similar to those proceeding today but also due to aqueous reactions in past epochs in which liquid water was putatively present. It may prove very difficult or impossible however to determine definitively from the relic macroscopic product alone either the exact weathering process which led to its formation or the identity of its weathered parent mineral. The enormous advantages of studying Martian chemical weathering by investigating the microscopic products of present-day chemical reactions on sample surfaces are very apparent.

  15. Jet-Surface Interaction Noise from High-Aspect Ratio Nozzles: Test Summary

    Brown, Clifford; Podboy, Gary


    Noise and flow data have been acquired for a 16:1 aspect ratio rectangular nozzle exhausting near a simple surface at the NASA Glenn Research Center as part of an ongoing effort to understand, model, and predict the noise produced by current and future concept aircraft employing a tightly integrated engine airframe designs. The particular concept under consideration in this experiment is a blended-wing-body airframe powered by a series of electric fans exhausting through slot nozzle over an aft deck. The exhaust Mach number and surface length were parametrically varied during the test. Far-field noise data were acquired for all nozzle surface geometries and exhaust flow conditions. Phased-array noise source localization data and in-flow pressure data were also acquired for a subset of the isolated (no surface) and surface configurations; these measurements provide data that have proven useful for modeling the jet-surface interaction noise source and the surface effect on the jet-mixing noise in round jets. A summary of the nozzle surface geometry, flow conditions tested, and data collected are presented.

  16. Hydrophobic pore array surfaces: wetting and interaction forces in water/ethanol mixtures.

    Hansson, Petra M; Hormozan, Yashar; Brandner, Birgit D; Linnros, Jan; Claesson, Per M; Swerin, Agne; Schoelkopf, Joachim; Gane, Patrick A C; Thormann, Esben


    Interactions between and wetting behavior of structured hydrophobic surfaces using different concentrations of water/ethanol mixtures have been investigated. Silica surfaces consisting of pore arrays with different pore spacings and pore depths were made hydrophobic by silanization. Their static and dynamic contact angles were found to be independent of the pore depth while fewer pores on the surface, i.e. a closer resemblance to a flat surface, gave a lower contact angle. As expected, a higher amount of ethanol facilitated wetting on all the surfaces tested. Confocal Raman microscopy measurements proved both water and ethanol to penetrate into the pores. AFM colloidal probe force measurements clearly showed that formation of air cavitation was hindered between the hydrophobic surfaces in presence of ethanol, and an increase in ethanol concentration was followed by a smaller jump-in distance and a weaker adhesion force. On separation, an immediate jump-out of contact occurred. The measured forces were interpreted as being due to capillary condensation of ethanol between the surfaces giving rise to very unstable cavities immediately rupturing on surface separation.

  17. A Multiscale Nested Modeling Framework to Simulate the Interaction of Surface Gravity Waves with Nonlinear Internal Gravity Waves


    Interaction of Surface Gravity Waves with Nonlinear Internal Gravity Waves Lian Shen St. Anthony Falls Laboratory and Department of Mechanical...on studying surface gravity wave evolution and spectrum in the presence of surface currents caused by strongly nonlinear internal solitary waves...interaction of surface and internal gravity waves in the South China Sea. We will seek answers to the following questions: 1) How does the wind-wave

  18. Fibronectin on the Surface of Myeloma Cell-derived Exosomes Mediates Exosome-Cell Interactions.

    Purushothaman, Anurag; Bandari, Shyam Kumar; Liu, Jian; Mobley, James A; Brown, Elizabeth E; Sanderson, Ralph D


    Exosomes regulate cell behavior by binding to and delivering their cargo to target cells; however, the mechanisms mediating exosome-cell interactions are poorly understood. Heparan sulfates on target cell surfaces can act as receptors for exosome uptake, but the ligand for heparan sulfate on exosomes has not been identified. Using exosomes isolated from myeloma cell lines and from myeloma patients, we identify exosomal fibronectin as a key heparan sulfate-binding ligand and mediator of exosome-cell interactions. We discovered that heparan sulfate plays a dual role in exosome-cell interaction; heparan sulfate on exosomes captures fibronectin, and on target cells it acts as a receptor for fibronectin. Removal of heparan sulfate from the exosome surface releases fibronectin and dramatically inhibits exosome-target cell interaction. Antibody specific for the Hep-II heparin-binding domain of fibronectin blocks exosome interaction with tumor cells or with marrow stromal cells. Regarding exosome function, fibronectin-mediated binding of exosomes to myeloma cells activated p38 and pERK signaling and expression of downstream target genes DKK1 and MMP-9, two molecules that promote myeloma progression. Antibody against fibronectin inhibited the ability of myeloma-derived exosomes to stimulate endothelial cell invasion. Heparin or heparin mimetics including Roneparstat, a modified heparin in phase I trials in myeloma patients, significantly inhibited exosome-cell interactions. These studies provide the first evidence that fibronectin binding to heparan sulfate mediates exosome-cell interactions, revealing a fundamental mechanism important for exosome-mediated cross-talk within tumor microenvironments. Moreover, these results imply that therapeutic disruption of fibronectin-heparan sulfate interactions will negatively impact myeloma tumor growth and progression.

  19. Surface mediated cooperative interactions of drugs enhance mechanical forces for antibiotic action

    Ndieyira, Joseph W.; Bailey, Joe; Patil, Samadhan B.; Vögtli, Manuel; Cooper, Matthew A.; Abell, Chris; McKendry, Rachel A.; Aeppli, Gabriel


    The alarming increase of pathogenic bacteria that are resistant to multiple antibiotics is now recognized as a major health issue fuelling demand for new drugs. Bacterial resistance is often caused by molecular changes at the bacterial surface, which alter the nature of specific drug-target interactions. Here, we identify a novel mechanism by which drug-target interactions in resistant bacteria can be enhanced. We examined the surface forces generated by four antibiotics; vancomycin, ristomycin, chloroeremomycin and oritavancin against drug-susceptible and drug-resistant targets on a cantilever and demonstrated significant differences in mechanical response when drug-resistant targets are challenged with different antibiotics although no significant differences were observed when using susceptible targets. Remarkably, the binding affinity for oritavancin against drug-resistant targets (70 nM) was found to be 11,000 times stronger than for vancomycin (800 μM), a powerful antibiotic used as the last resort treatment for streptococcal and staphylococcal bacteria including methicillin-resistant Staphylococcus aureus (MRSA). Using an exactly solvable model, which takes into account the solvent and membrane effects, we demonstrate that drug-target interactions are strengthened by pronounced polyvalent interactions catalyzed by the surface itself. These findings further enhance our understanding of antibiotic mode of action and will enable development of more effective therapies.

  20. Communication: Interaction of BrO radical with the surface of water

    Zhu, Chongqin; Gao, Yurui; Zhong, Jie; Huang, Yingying; Francisco, Joseph S.; Zeng, Xiao Cheng


    Solvation of a BrO radical in a slab of water is investigated using adaptive buffered force quantum mechanics/molecular mechanics (QM/MM) dynamics simulations. The simulation results show that the BrO radical exhibits preference towards the water surface with respect to the interior region of the water slab, despite BrO's high affinity to water. Another important finding is the weakening of (BrO)Br⋯O(water) interaction at the water surface due to competitive interactions between (BrO)Br⋯O(water) and (water)H⋯O(water). As such, the BrO-water slab interaction is dominated by (BrO)O⋯H(water) interaction, contrary to that in the gas phase, suggesting that the reactive site for the BrO radical at the air/water surface is more likely the Br site. The conclusion from this study can offer deeper insight into the reactivity of the BrO radical at the air/water interface, with regard to atmospheric implications.

  1. Surface mediated cooperative interactions of drugs enhance mechanical forces for antibiotic action

    Ndieyira, Joseph W.; Bailey, Joe; Patil, Samadhan B.; Vögtli, Manuel; Cooper, Matthew A.; Abell, Chris; McKendry, Rachel A.; Aeppli, Gabriel


    The alarming increase of pathogenic bacteria that are resistant to multiple antibiotics is now recognized as a major health issue fuelling demand for new drugs. Bacterial resistance is often caused by molecular changes at the bacterial surface, which alter the nature of specific drug-target interactions. Here, we identify a novel mechanism by which drug-target interactions in resistant bacteria can be enhanced. We examined the surface forces generated by four antibiotics; vancomycin, ristomycin, chloroeremomycin and oritavancin against drug-susceptible and drug-resistant targets on a cantilever and demonstrated significant differences in mechanical response when drug-resistant targets are challenged with different antibiotics although no significant differences were observed when using susceptible targets. Remarkably, the binding affinity for oritavancin against drug-resistant targets (70 nM) was found to be 11,000 times stronger than for vancomycin (800 μM), a powerful antibiotic used as the last resort treatment for streptococcal and staphylococcal bacteria including methicillin-resistant Staphylococcus aureus (MRSA). Using an exactly solvable model, which takes into account the solvent and membrane effects, we demonstrate that drug-target interactions are strengthened by pronounced polyvalent interactions catalyzed by the surface itself. These findings further enhance our understanding of antibiotic mode of action and will enable development of more effective therapies. PMID:28155918

  2. Obtaining control of cell surface functionalizations via Pre-targeting and Supramolecular host guest interactions.

    Rood, Mark T M; Spa, Silvia J; Welling, Mick M; Ten Hove, Jan Bart; van Willigen, Danny M; Buckle, Tessa; Velders, Aldrik H; van Leeuwen, Fijs W B


    The use of mammalian cells for therapeutic applications is finding its way into modern medicine. However, modification or "training" of cells to make them suitable for a specific application remains complex. By envisioning a chemical toolbox that enables specific, but straight-forward and generic cellular functionalization, we investigated how membrane-receptor (pre)targeting could be combined with supramolecular host-guest interactions based on β-cyclodextrin (CD) and adamantane (Ad). The feasibility of this approach was studied in cells with membranous overexpression of the chemokine receptor 4 (CXCR4). By combining specific targeting of CXCR4, using an adamantane (Ad)-functionalized Ac-TZ14011 peptide (guest; KD = 56 nM), with multivalent host molecules that entailed fluorescent β-CD-Poly(isobutylene-alt-maleic-anhydride)-polymers with different fluorescent colors and number of functionalities, host-guest cell-surface modifications could be studied in detail. A second set of Ad-functionalized entities enabled introduction of additional surface functionalities. In addition, the attraction between CD and Ad could be used to drive cell-cell interactions. Combined we have shown that supramolecular interactions, that are based on specific targeting of an overexpressed membrane-receptor, allow specific and stable, yet reversible, surface functionalization of viable cells and how this approach can be used to influence the interaction between cells and their surroundings.

  3. SIgA binding to mucosal surfaces is mediated by mucin-mucin interactions.

    Hannah L Gibbins

    Full Text Available The oral mucosal pellicle is a layer of absorbed salivary proteins, including secretory IgA (SIgA, bound onto the surface of oral epithelial cells and is a useful model for all mucosal surfaces. The mechanism by which SIgA concentrates on mucosal surfaces is examined here using a tissue culture model with real saliva. Salivary mucins may initiate the formation of the mucosal pellicle through interactions with membrane-bound mucins on cells. Further protein interactions with mucins may then trigger binding of other pellicle proteins. HT29 colon cell lines, which when treated with methotrexate (HT29-MTX produce a gel-forming mucin, were used to determine the importance of these mucin-mucin interactions. Binding of SIgA to cells was then compared using whole mouth saliva, parotid (mucin-free saliva and a source of purified SIgA. Greatest SIgA binding occurred when WMS was incubated with HT29-MTX expressing mucus. Since salivary MUC5B was only able to bind to cells which produced mucus and purified SIgA showed little binding to the same cells we conclude that most SIgA binding to mucosal cells occurs because SIgA forms complexes with salivary mucins which then bind to cells expressing membrane-bound mucins. This work highlights the importance of mucin interactions in the development of the mucosal pellicle.

  4. Interaction of indium oxide nanoparticle film surfaces with ozone, oxygen and water

    Himmerlich, M.; Eisenhardt, A.; Berthold, T.; Krischok, S. [Institut fuer Physik and Institut fuer Mikro- und Nanotechnologien MacroNano, Technische Universitaet Ilmenau, PF 100565, 98684 Ilmenau (Germany); Wang, C.Y.; Cimalla, V.; Ambacher, O. [Fraunhofer-Institut fuer Angewandte Festkoerperphysik, Tullastrasse 72, 79108 Freiburg (Germany)


    The interaction of defect-rich nanocrystalline indium oxide films, which have previously shown to exhibit excellent ozone sensing properties, with O{sub 3}, O{sub 2}, and H{sub 2}O molecules is investigated using ultra-violet and X-ray photoelectron spectroscopy. The investigated samples are grown by metalorganic chemical vapor deposition at low temperatures resulting in high oxygen deficiency and high defect density. The ozone-induced surface oxidation and UV-induced photoreduction mechanisms of the ozone sensor active material are evaluated with respect to surface stoichiometry and electronic properties including adsorbate features, band bending and surface dipole formation. A strong interaction with ozone and water is found, whereas the interaction with O{sub 2} is relatively weak. In all cases the interaction results in the same negatively charged oxygen adsorbate species, which can either be removed by UV light or by annealing resulting in the capability of these films to be used in reversible adsorption induced oxidation and UV/thermal reduction cycles. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Integrated Modeling of Groundwater and Surface Water Interactions in a Manmade Wetland

    Guobiao Huang Gour-Tsyh Yeh


    Full Text Available A manmade pilot wetland in south Florida, the Everglades Nutrient Removal (ENR project, was modeled with a physics-based integrated approach using WASH123D (Yeh et al. 2006. Storm water is routed into the treatment wetland for phosphorus removal by plant and sediment uptake. It overlies a highly permeable surficial groundwater aquifer. Strong surface water and groundwater interactions are a key component of the hydrologic processes. The site has extensive field measurement and monitoring tools that provide point scale and distributed data on surface water levels, groundwater levels, and the physical range of hydraulic parameters and hydrologic fluxes. Previous hydrologic and hydrodynamic modeling studies have treated seepage losses empirically by some simple regression equations and, only surface water flows are modeled in detail. Several years of operational data are available and were used in model historical matching and validation. The validity of a diffusion wave approximation for two-dimensional overland flow (in the region with very flat topography was also tested. The uniqueness of this modeling study is notable for (1 the point scale and distributed comparison of model results with observed data; (2 model parameters based on available field test data; and (3 water flows in the study area include two-dimensional overland flow, hydraulic structures/levees, three-dimensional subsurface flow and one-dimensional canal flow and their interactions. This study demonstrates the need and the utility of a physics-based modeling approach for strong surface water and groundwater interactions.

  6. Characterizing the interaction of groundwater and surface water in the karst aquifer of Fangshan, Beijing (China)

    Chu, Haibo; Wei, Jiahua; Wang, Rong; Xin, Baodong


    Correct understanding of groundwater/surface-water (GW-SW) interaction in karst systems is of greatest importance for managing the water resources. A typical karst region, Fangshan in northern China, was selected as a case study. Groundwater levels and hydrochemistry analyses, together with isotope data based on hydrogeological field investigations, were used to assess the GW-SW interaction. Chemistry data reveal that water type and the concentration of cations in the groundwater are consistent with those of the surface water. Stable isotope ratios of all samples are close to the local meteoric water line, and the 3H concentrations of surface water and groundwater samples are close to that of rainfall, so isotopes also confirm that karst groundwater is recharged by rainfall. Cross-correlation analysis reveals that rainfall leads to a rise in groundwater level with a lag time of 2 months and groundwater exploitation leads to a fall within 1 month. Spectral analysis also reveals that groundwater level, groundwater exploitation and rainfall have significantly similar response periods, indicating their possible inter-relationship. Furthermore, a multiple nonlinear regression model indicates that groundwater level can be negatively correlated with groundwater exploitation, and positively correlated with rainfall. The overall results revealed that groundwater level has a close correlation with groundwater exploitation and rainfall, and they are indicative of a close hydraulic connection and interaction between surface water and groundwater in this karst system.

  7. Characterizing the interaction of groundwater and surface water in the karst aquifer of Fangshan, Beijing (China)

    Chu, Haibo; Wei, Jiahua; Wang, Rong; Xin, Baodong


    Correct understanding of groundwater/surface-water (GW-SW) interaction in karst systems is of greatest importance for managing the water resources. A typical karst region, Fangshan in northern China, was selected as a case study. Groundwater levels and hydrochemistry analyses, together with isotope data based on hydrogeological field investigations, were used to assess the GW-SW interaction. Chemistry data reveal that water type and the concentration of cations in the groundwater are consistent with those of the surface water. Stable isotope ratios of all samples are close to the local meteoric water line, and the 3H concentrations of surface water and groundwater samples are close to that of rainfall, so isotopes also confirm that karst groundwater is recharged by rainfall. Cross-correlation analysis reveals that rainfall leads to a rise in groundwater level with a lag time of 2 months and groundwater exploitation leads to a fall within 1 month. Spectral analysis also reveals that groundwater level, groundwater exploitation and rainfall have significantly similar response periods, indicating their possible inter-relationship. Furthermore, a multiple nonlinear regression model indicates that groundwater level can be negatively correlated with groundwater exploitation, and positively correlated with rainfall. The overall results revealed that groundwater level has a close correlation with groundwater exploitation and rainfall, and they are indicative of a close hydraulic connection and interaction between surface water and groundwater in this karst system.

  8. Surface characterization and orientation interaction between diamond- like carbon layer structure and dimeric liquid crystals

    Naradikian, H.; Petrov, M.; Katranchev, B.; Milenov, T.; Tinchev, S.


    Diamond-like carbon (DLC) and amorphous carbon films are very promising type of semiconductor materials. Depending on the hybridization sp2/sp3 ratio, the material’s band gap varies between 0.8 and 3 eV. Moreover carbon films possess different interesting for practice properties: comparable to the Silicon, Diamond like structure has 22-time better thermal conductivity etc. Here we present one type of implementation of such type nanostructure. That is one attempt for orientation of dimeric LC by using of pre-deposited DLC layer with different ratio of sp2/sp3 hybridized carbon content. It could be expected a pronounced π1-π2interaction between s and p orbital levels on the surface and the dimeric ring of LC. We present comparison of surface anchoring strengths of both orientation inter-surfaces DLC/dimeric LC and single wall carbon nanotubes (SWCNT)/dimeric LC. The mechanism of interaction of dimeric LC and activated surfaces with DLC or SWCNT will be discussed. In both cases we have π-π interaction, which in combination with hydrogen bonding, typical for the dimeric LCs, influence the LC alignment. The Raman spectroscopy data evidenced the presence of charge transfer between contacting hexagonal rings of DLC and the C = O groups of the LC molecules.

  9. Electron emission induced by resonant coherent interaction in ion-surface scattering at grazing incidence

    Garcia de Abajo, F.J. (Departamento de Ciencias de la Computacion e Inteligencia Artificial, Facultad de Informatica, Universidad del Pais Vasco, Apartado 649, 20080 San Sebastian (Spain)); Ponce, V.H.; Echenique, P.M. (Departamento de Fisica de Materiales, Facultad de Quimica, Universidad del Pais Vasco, Apartado 1072, 20080 San Sebastian (Spain))


    The resonant coherent interaction of an ion with an oriented crystal surface, under grazing-incidence conditions with respect to a special direction of the crystal, gives rise to electron loss to the continuum from electronic bound states of the ion. The calculations presented below predict large probabilities for electron emission due to this mechanism. The electrons are emitted with well defined energies, expressed in terms of the condition of resonance. Furthermore, the emission takes place around certain preferential directions, which are determined by both the latter condition and the symmetry of the surface lattice. Our calculations for MeV He[sup +] ions scattered at a W(001) surface along the [l angle]100[r angle] direction with glancing angle of 0--2 mrad indicate a yield of emission close to 1. Using heavier projectiles, one obtains smaller yields, but still large enough to be measurable in some cases (e.g., [approx]0.9 for 53 MeV B[sup 4+] and an angle of incidence of 1 mrad). Besides, the initial bound state is energy shifted due to the interaction with both the crystal potential and the velocity-dependent image potential. This results in a slight shift of the peaks of emission, which suggests a possible spectroscopy for analyzing the dynamical interaction of electronic bound states with solid surfaces.

  10. Revealing the role of catechol moieties in the interactions between peptides and inorganic surfaces.

    Das, Priyadip; Reches, Meital


    Catechol (1,2-dihydroxy benzene) moieties are being widely used today in new adhesive technologies. Understanding their mechanism of action is therefore of high importance for developing their applications in materials science. This paper describes a single-molecule study of the interactions between catechol-related amino acid residues and a well-defined titanium dioxide (TiO2) surface. It is the first quantified measurement of the adhesion of these residues with a well-defined TiO2 surface. Single-molecule force spectroscopy measurements with AFM determined the role of different substitutions of the catechol moiety on the aromatic ring in the adhesion to the surface. These results shed light on the nature of interactions between these residues and inorganic metal oxide surfaces. This information is important for the design and fabrication of catechol-based materials such as hydrogels, coatings, and composites. Specifically, the interaction with TiO2 is important for the development of solar cells.

  11. Direct measurement of colloidal interactions between polyaniline surfaces in a uv-curable coating formulation

    Jafarzadeh, Shadi; Claesson, Per M.; Pan, Jinshan


    The interactions between polyaniline particles and polyaniline surfaces in polyester acrylate resin mixed with 1,6-hexanediol diacrylate monomer have been investigated using contact angle measurements and the atomic force microscopy colloidal probe technique. Polyaniline with different characteri......The interactions between polyaniline particles and polyaniline surfaces in polyester acrylate resin mixed with 1,6-hexanediol diacrylate monomer have been investigated using contact angle measurements and the atomic force microscopy colloidal probe technique. Polyaniline with different...... characteristics (hydrophilic and hydrophobic) were synthesized directly on spherical polystyrene particles of 10 μm in diameter. Surface forces were measured between core/shell structured polystyrene/polyaniline particles (and a pure polystyrene particle as reference) mounted on an atomic force microscope...... cantilever and a pressed pellet of either hydrophilic or hydrophobic polyaniline powders, in resins of various polymer:monomer ratios. A short-range purely repulsive interaction was observed between hydrophilic polyaniline (doped with phosphoric acid) surfaces in polyester acrylate resin. In contrast...

  12. Computational study of the interaction of cold atmospheric helium plasma jets with surfaces

    Breden, Douglas; Raja, Laxminarayan L.


    We describe a computational modeling study of a cold atmospheric pressure plasma jet interacting with a dielectric surface placed normal to the jet axis. The plasma jet is generated by the application of a nanosecond pulse voltage applied to a dielectric tube through which the jet issues into ambient air. A base fluid flow field is pre-computed using a Navier-Stokes model for the helium jet impinging on the dielectric target surface with a two-species description for laminar diffusional mixing of the helium and ambient air streams. A self-consistent, multiple species, two-temperature model is used to describe the non-equilibrium plasma discharge dynamics in the presence of the base jet flow field. A single nanosecond pulse discharge event starting from initial breakdown in the dielectric tube, to propagation into the open gap, and finally the interaction with the dielectric surface is simulated. Initially, the plasma forms within the dielectric tube and propagates along the tube surface as a surface discharge driven by large induced electric fields produced by trapped charge on the dielectric surface. When the discharge reaches the end of the dielectric tube, the discharge transitions to a constricted fast ionization wave that propagates along the helium-air interface. The fast ionization wave eventually reaches the dielectric target surface where charged species are deposited as the discharge propagates parallel to the wall as a surface driven discharge. The surface driven discharge ceases to propagate once the quantity of air to helium is sufficient enough to quench the hot electrons and prevent further ionization. Due to the low speed of the flow discharge and the short life times of the radical species such as O, most of the radical species delivered to the surface are a result of the surface discharge that forms after the plasma bullet impinges against the surface. It is found that factors such as the thickness of the target dielectric and the profile of the

  13. Van der Waals-Casimir-Polder interaction of an atom with a composite surface

    Eizner, Elad; Henkel, Carsten


    We study the dispersion interaction of the van der Waals and Casimir-Polder (vdW-CP) type between a neutral atom and the surface of a metal by allowing for nonlocal electrodynamics, i.e. electron diffusion. We consider two models: (i) bulk diffusion, and (ii) diffusion in a surface charge layer. In both cases the transition to a semiconductor is continuous as a function of the conductivity, unlike the case of a local model. The relevant parameter is the electric screening length and depends on the carrier diffusion constant. We find that for distances comparable to the screening length, vdW-CP data can distinguish between bulk and surface diffusion, hence it can be a sensitive probe for surface states.

  14. Interaction of mantle plume heads with the earth's surface and onset of small-scale convection

    Griffiths, R. W.; Campbell, I. H.


    The interaction of a mantle plume head with the earth's surface was examined by studying the behavior of a spherical blob of a buoyant fluid under the effect of gravity which forces it toward either a rigid horizontal boundary or a free surface. In the experiments, buoyant spheres of diapir fluid having no surface tension and extremely small Reynolds numbers but diameters as large as are practical in the laboratory were injected into wide cylindrical tanks filled with viscous (nu = 149 sq cm/sec) glucose syrup. Experimental results are presented for the thinning and lateral spreading of the bouyant fluid and for the thinning of the squeeze layer for both the case of a rigid, nonslip boundary (a rigid Perspex lid) and that of a free surface. These are compared with similarity scaling laws based on a balance between the buoyancy of the diapir and the viscous stresses in the diapir's surroundings.

  15. Fluid-structure interaction of turbulent boundary layer over a compliant surface

    Anantharamu, Sreevatsa; Mahesh, Krishnan


    Turbulent flows induce unsteady loads on surfaces in contact with them, which affect material stresses, surface vibrations and far-field acoustics. We are developing a numerical methodology to study the coupled interaction of a turbulent boundary layer with the underlying surface. The surface is modeled as a linear elastic solid, while the fluid follows the spatially filtered incompressible Navier-Stokes equations. An incompressible Large Eddy Simulation finite volume flow approach based on the algorithm of Mahesh et al. is used in the fluid domain. The discrete kinetic energy conserving property of the method ensures robustness at high Reynolds number. The linear elastic model in the solid domain is integrated in space using finite element method and in time using the Newmark time integration method. The fluid and solid domain solvers are coupled using both weak and strong coupling methods. Details of the algorithm, validation, and relevant results will be presented. This work is supported by NSWCCD, ONR.

  16. Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

    Ylikantola, A.; Linnanto, J.; Knuutinen, J.; Oravilahti, A.; Toivakka, M.


    The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree-Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate polymers influence the interactions between the calcite surface and the polymer. The force field applied, and also water molecules, were found to have an impact on all systems studied. Ab initio Hartree-Fock calculations indicated that there are two types of coordination between sodium atoms and carboxylate groups of the sodium polyacrylate polymer, inter- and intra-carboxylate group coordination. In addition, ab initio Hartree-Fock calculations of the structure of the sodium polyacrylate polymer produced important information regarding interactions between the polymers and carboxylated styrene-butadiene latex particles.

  17. Molecular modeling studies of interactions between sodium polyacrylate polymer and calcite surface

    Ylikantola, A. [University of Jyväskylä, Department of Chemistry, P.O. Box 35, University of Jyväskylä, FI-40014 (Finland); Linnanto, J., E-mail: [University of Jyväskylä, Department of Chemistry, P.O. Box 35, University of Jyväskylä, FI-40014 (Finland); University of Tartu, Institute of Physics, Riia 142, EE-51014 Tartu (Estonia); Knuutinen, J.; Oravilahti, A. [University of Jyväskylä, Department of Chemistry, P.O. Box 35, University of Jyväskylä, FI-40014 (Finland); Toivakka, M. [Åbo Akademi University, Laboratory of Paper Coating and Converting and Center for Functional Materials, FI-20500 Turku/Åbo (Finland)


    The interactions between calcite pigment and sodium polyacrylate dispersing agent, widely used in papermaking as paper coating components, were investigated using classical force field and quantum chemical approaches. The objective was to understand interactions between the calcite surface and sodium polyacrylate polymer at 300 K using molecular dynamics simulations. A quantum mechanical ab initio Hartree–Fock method was also used to obtain detailed information about the sodium polyacrylate polymer structure. The effect of water molecules (moisture) on the interactions was also examined. Calculations showed that molecular weight, branching and the orientation of sodium polyacrylate polymers influence the interactions between the calcite surface and the polymer. The force field applied, and also water molecules, were found to have an impact on all systems studied. Ab initio Hartree–Fock calculations indicated that there are two types of coordination between sodium atoms and carboxylate groups of the sodium polyacrylate polymer, inter- and intra-carboxylate group coordination. In addition, ab initio Hartree–Fock calculations of the structure of the sodium polyacrylate polymer produced important information regarding interactions between the polymers and carboxylated styrene-butadiene latex particles.

  18. Microplastics in the surface sediments from the Beijiang River littoral zone: Composition, abundance, surface textures and interaction with heavy metals.

    Wang, Jundong; Peng, Jinping; Tan, Zhi; Gao, Yifan; Zhan, Zhiwei; Chen, Qiuqiang; Cai, Liqi


    While large quantities of studies on microplastics in the marine environment have been widely carried out, few were available in the freshwater environment. The occurrence and characteristics, including composition, abundance, surface texture and interaction with heavy metals, of microplastics in the surface sediments from Beijiang River littoral zone were investigated. The concentrations of microplastics ranged from 178 ± 69 to 544 ± 107 items/kg sediment. SEM images illustrated that pits, fractures, flakes and adhering particles were the common patterns of degradation. Chemical weathering of microplastics was also observed and confirmed by μ-FTIR. EDS spectra displayed difference in the elemental types of metals on the different surface sites of individual microplastic, indicating that some metals carried by microplastics were not inherent but were derived from the environment. The content of metals (Ni, Cd, Pb, Cu, Zn and Ti) in microplastics after ultrasonic cleaning has been analyzed by ICP-MS. Based on data from the long-term sorption of metals by microplastics and a comparison of metal burden between microplastics, macroplastics and fresh plastic products, we suggested that the majority of heavy metals carried by microplastics were derived from inherent load.

  19. Tribochemical interaction between nanoparticles and surfaces of selective layer during chemical mechanical polishing

    Ilie, Filip, E-mail: [Polytechnic University of Bucharest, Department of Machine Elements and Tribology (Romania)


    Nanoparticles have been widely used in polish slurries such as those in the chemical mechanical polishing (CMP) process. For understanding the mechanisms of CMP, an atomic force microscope (AFM) is used to characterize polished surfaces of selective layers, after a set of polishing experiments. To optimize the CMP polishing process, one needs to get information on the interaction between the nano-abrasive slurry nanoparticles and the surface of selective layer being polished. The slurry used in CMP process of the solid surfaces is slurry with large nanoparticle size colloidal silica sol nano-abrasives. Silica sol nano-abrasives with large nanoparticle are prepared and characterized by transmission electron microscopy, particles colloidal size, and Zeta potential in this paper. The movement of nanoparticles in liquid and the interaction between nanoparticles and solid surfaces coating with selective layer are very important to obtain an atomic alloy smooth surface in the CMP process. We investigate the nanoparticle adhesion and removal processes during CMP and post-CMP cleaning. The mechanical interaction between nanoparticles and the wafer surface was studied using a microcontact wear model. This model considers the nanoparticle effects between the polishing interfaces during load balancing. Experimental results on polishing and cleaning are compared with numerical analysis. This paper suggests that during post-CMP cleaning, a combined effort in chemical and mechanical interaction (tribochemical interactions) would be effective in removal of small nanoparticles during cleaning. For large nanoparticles, more mechanical forces would be more effective. CMP results show that the removal rate has been improved to 367 nm/min and root mean square (RMS) of roughness has been reduced from 4.4 to 0.80 nm. Also, the results show that the silica sol nano-abrasives about 100 nm are of higher stability (Zeta potential is −65 mV) and narrow distribution of nanoparticle

  20. High speed cine film studies of plasma behaviour and plasma surface interactions in tokamaks

    Goodall, D.H.J. (Euratom/UKAEA Fusion Association, Abingdon (UK). Culham Lab.)

    High speed cine photography is a useful diagnostic aid for studying plasma behaviour and plasma surface interactions. Several workers have filmed discharges in tokamaks including ASDEX, DITE, DIVA, ISX, JFT2, TFR and PLT. These films are discussed and examples given of the observed phenomena which include plasma limiter interactions, diverted discharges, disruptions, magnetic islands and moving glowing objects often known as 'UFOs'. Examples of plasma structures in ASDEX and DITE not previously published are also given. The paper also reports experiments in DITE to determine the origin of UFOs.

  1. Structure and dynamics of microbe-exuded polymers and their interactions with calcite surfaces.

    Cygan, Randall Timothy; Mitchell, Ralph (Harvard University, Cambridge, MA); Perry, Thomas D. (Harvard University, Cambridge, MA)


    Cation binding by polysaccharides is observed in many environments and is important for predictive environmental modeling, and numerous industrial and food technology applications. The complexities of these organo-cation interactions are well suited to predictive molecular modeling studies for investigating the roles of conformation and configuration of polysaccharides on cation binding. In this study, alginic acid was chosen as a model polymer and representative disaccharide and polysaccharide subunits were modeled. The ability of disaccharide subunits to bind calcium and to associate with the surface of calcite was investigated. The findings were extended to modeling polymer interactions with calcium ions.

  2. Cold-atom physics using ultrathin optical fibers: light-induced dipole forces and surface interactions.

    Sagué, G; Vetsch, E; Alt, W; Meschede, D; Rauschenbeutel, A


    The strong evanescent field around ultrathin unclad optical fibers bears a high potential for detecting, trapping, and manipulating cold atoms. Introducing such a fiber into a cold-atom cloud, we investigate the interaction of a small number of cold cesium atoms with the guided fiber mode and with the fiber surface. Using high resolution spectroscopy, we observe and analyze light-induced dipole forces, van der Waals interaction, and a significant enhancement of the spontaneous emission rate of the atoms. The latter can be assigned to the modification of the vacuum modes by the fiber.

  3. Adsorbate interactions on the GaN(0001) surface and their effect on diffusion barriers and growth morphology.

    Chugh, Manjusha; Ranganathan, Madhav


    Studying the adsorbate interactions on a surface helps in understanding the growing surface morphologies and calculating the effective surface diffusion barriers. We study the interaction between Ga-Ga, N-N and Ga-N adatom pairs on the polar GaN(0001) surface using ab initio calculations based on density functional theory. The interaction energy between two adatoms on the surface does not seem to follow definite trends with increasing distance between the adatoms. The presence of a number of possible reconstructions on clean GaN(0001) and periodic effects due to the finite size complicate the analysis of the interactions. Various components of the total interaction energy are separated. We find that there is a large substrate lattice distortion caused due to Ga and N adatoms. The resulting elastic interaction is a major component of the interactions between the adatoms on the GaN(0001) surface. The dipolar interaction is much smaller in magnitude. We also evaluate the component of the interaction energy due to the substrate-mediated electronic interactions. The barriers for surface hopping of adatoms are significantly modified in the presence of other adatoms. We identify several possible surface hopping processes for Ga and N adatoms and calculate their barriers. In particular, we find that the N adatom has a lower barrier to move to an adjoining site on the other side of a neighboring Ga adatom. Kinetic Monte Carlo simulations are performed to see the effect of adatom interactions on the growing surface morphologies of GaN(0001). At the submonolayer growth stage, the fast diffusion of N adatoms located near Ga adatoms leads to more regular island features. In this way, we illustrate the role of adatom interactions in the initial surface nucleation and the morphologies of the growing GaN(0001) film.

  4. A Study of Drop-Microstructured Surface Interactions during Dropwise Condensation with Quartz Crystal Microbalance

    Su, Junwei; Charmchi, Majid; Sun, Hongwei


    Dropwise condensation (DWC) on hydrophobic surfaces is attracting attention for its great potential in many industrial applications, such as steam power plants, water desalination, and de-icing of aerodynamic surfaces, to list a few. The direct dynamic characterization of liquid/solid interaction can significantly accelerate the progress toward a full understanding of the thermal and mass transport mechanisms during DWC processes. This work reports a novel Quartz Crystal Microbalance (QCM) based method that can quantitatively analyze the interaction between water droplets and micropillar surfaces during different condensation states such as filmwise, Wenzel, and partial Cassie states. A combined nanoimprinting lithography and chemical surface treatment approach was utilized to fabricate the micropillar based superhydrophobic and superhydrophilic surfaces on the QCM substrates. The normalized frequency shift of the QCM device together with the microscopic observation of the corresponding drop motion revealed the droplets growth and their coalescence processes and clearly demonstrated the differences between the three aforementioned condensation states. In addition, the transition between Cassie and Wenzel states was successfully captured by this method. The newly developed QCM system provides a valuable tool for the dynamic characterization of different condensation processes.

  5. Protein-nanoparticle interactions: the effects of surface compositional and structural heterogeneity are scale dependent

    Huang, Rixiang; Carney, Randy P.; Stellacci, Francesco; Lau, Boris L. T.


    Nanoparticles (NPs) in the biological environment are exposed to a large variety and concentration of proteins. Proteins are known to adsorb in a `corona' like structure on the surface of NPs. In this study, we focus on the effects of surface compositional and structural heterogeneity on protein adsorption by examining the interaction of self-assembled monolayer coated gold NPs (AuNPs) with two types of proteins: ubiquitin and fibrinogen. This work was designed to systematically investigate the role of surface heterogeneity in nanoparticle-protein interaction. We have chosen the particles as well as the proteins to provide different types (in distribution and length-scale) of heterogeneity. The goal was to unveil the role of heterogeneity and of its length-scale in the particle-protein interaction. Dynamic light scattering and circular dichroism spectroscopy were used to reveal different interactions at pH above and below the isoelectric points of the proteins, which is related to the charge heterogeneity on the protein surface. At pH 7.4, there was only a monolayer of proteins adsorbed onto the NPs and the secondary structure of proteins remained intact. At pH 4.0, large aggregates of nanoparticle-protein complexes were formed and the secondary structures of the proteins were significantly disrupted. In terms of interaction thermodynamics, results from isothermal titration calorimetry showed that ubiquitin adsorbed differently onto (1) AuNPs with charged and nonpolar terminals organized into nano-scale structure (66-34 OT), (2) AuNPs with randomly distributed terminals (66-34 brOT), and (3) AuNPs with homogeneously charged terminals (MUS). This difference in adsorption behavior was not observed when AuNPs interacted with fibrinogen. The results suggested that the interaction between the proteins and AuNPs was influenced by the surface heterogeneity on the AuNPs, and this influence depends on the scale of surface heterogeneity and the size of the proteins

  6. Interaction of slow and highly charged ions with surfaces: formation of hollow atoms

    Stolterfoht, N.; Grether, M.; Spieler, A.; Niemann, D. [Hahn-Meitner Institut, Berlin (Germany). Bereich Festkoerperphysik; Arnau, A.


    The method of Auger spectroscopy was used to study the interaction of highly charged ions with Al and C surfaces. The formation of hollow Ne atoms in the first surface layers was evaluated by means of a Density Functional theory including non-linear screening effects. The time-dependent filling of the hollow atom was determined from a cascade model yielding information about the structure of the K-Auger spectra. Variation of total intensities of the L- and K-Auger peaks were interpreted by the cascade model in terms of attenuation effects on the electrons in the solid. (author)

  7. Unified study of plasma-surface interactions for space power and propulsion

    Turchi, P. J.; Davis, J. F., III; Norwood, J., Jr.; Boyer, C. N.


    The efficiency and lifetime of high specific power/high specific impulse space power and propulsion devices often depend on particle and energy transport at electrodes and insulators in low temperature plasma flows. Actual measurements of particle and field distributions near solid surfaces in controlled plasma flows were studied and used to develop models for particle and energy transport. A unique advantage in such model development is the ability to vary flow conditions, surface orientation, and material properties and to compare data within a unified experimental framework, thereby allowing complicated interactions to be delineated.

  8. Digital particle velocimetry technique for free-surface boundary layer measurements: Application to vortex pair interactions

    Hirsa, A.H.; Vogel, M.J.; Gayton, J.D. [Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Mechanical Engineering


    A variation of the digital particle image velocimetry (DPIV) technique was developed for the measurement of velocity at a free surface for low Froude number flows. The two-step process involves first determining the location of the free surface in the digital images of the seeded flow using the fast Fourier transform-based method of surface elevation mapping (SEM), which takes advantage of total internal reflection at the interface. The boundary-fitted DPIV code positions the interrogation windows below the computed location of the interface to allow for extrapolation of interfacial velocities. This technique was designed specifically to handle large surface-parallel vorticity which can occur when the Reynolds number is large and surface-active materials are present. The SEM technique was verified on capillary-gravity waves and the full boundary-fitted DPIV technique was applied to the interaction of vortex pairs with a free surface covered by an insoluble monolayer. The local rise and fall of the free surface as well as the passage and return of a contamination front was clearly observed in the DPIV data. (orig.)

  9. Evidence by EIS of the interaction between proteins and tin oxide electrode surface

    Cachet, Hubert [Laboratoire Interfaces et Systemes Electrochimiques, UPR 15 du CNRS, Universite Pierre et Marie Curie, Case courrier no133-4 place Jussieu 75005 Paris (France); Debiemme-Chouvy, Catherine, E-mail: catherine.debiemme-chouvy@upmc.f [Laboratoire Interfaces et Systemes Electrochimiques, UPR 15 du CNRS, Universite Pierre et Marie Curie, Case courrier no133-4 place Jussieu 75005 Paris (France)


    Macromolecules like proteins are able to adhere to tin oxide electrodes at open circuit potential as proved by electrogravimetry experiments. In this work, electrochemical impedance studies were performed at aqueous electrolyte/F- or Sb-doped semiconducting tin oxide interfaces, including natural seawater. By this way, it was possible to characterize the potential dependence of the interfacial capacitance in various physicochemical conditions, without or in the presence of bovine serum albumin (BSA). In the potential range where tin oxide is in the depletion regime (blocking interface), a capacitance excess is evidenced which can be attributed to the formation of surface states which are the signature of chemical bonding. By simulating the so-called surface state capacitance, three states have been pointed out. They are centred at 0.7, 0.9 and 1.1 eV in the tin oxide bandgap. On the basis of experimental arguments, the state at 1.1 eV was ascribed to the OH-terminated tin oxide surface, the two other states were found to be specific of the interaction of organic matter with the oxide surface. In the presence of BSA, the density of surface atoms (about 10{sup 13} cm{sup -2}) involved in bonding is of the order of magnitude of the surface concentration of one BSA monolayer. The lasting character of these bonds was also shown. This finding shows the definitive protein immobilisation at the SnO{sub 2} surface.

  10. On the interaction between ethylene and defect-sites on the Cu(111) surface

    Skibbe, Olaf; Pucci, Annemarie [Kirchhoff-Institut fuer Physik, Im Neuenheimer Feld 227, D- 69120 Heidelberg (Germany)


    It is well-known, that ethylene adsorbed on rough copper surfaces shows a strong chemical enhancement in the surface enhanced Raman scattering (SERS). In former research, these Raman-active vibrational bands also have been detected also with infrared reflection absorption spectroscopy (IRRAS) on cold deposited and hence rough copper films. They were therefore referred to as defect sites (annealable sites). By evaporating small amounts (sub-monolayers) of copper to the cold surface, we could show that the occurence of such Ramanactive absorption bands in IRRAS of ethylene on a smooth Cu(111) surface is related to defect sites. Surprisingly, not only the intensity of the Raman-active bands was increasing with the amount of evaporated copper, but an unforeseen strong decrease in intensity of the infrared-active out-of-plane vibration (CH{sub 2} wagging mode) was also detected. In order to understand the morphology of the roughened surface and the nature of the interaction between the copper adatoms and the ethylene molecules, we used high-resolution electron energy loss spectroscopy (HREELS) to examine the vibrational modes of the copper adatoms on the surface and those of the adsorbed ethylene. By doing so, we found that the CH{sub 2} wagging mode of ethylene is still present on the roughened surface. The loss in dipole-activity of this vibration is an unexpected result.

  11. Hydrophobic interactions increase attachment of gum Arabic- and PVP-coated Ag nanoparticles to hydrophobic surfaces.

    Song, Jee Eun; Phenrat, Tanapon; Marinakos, Stella; Xiao, Yao; Liu, Jie; Wiesner, Mark R; Tilton, Robert D; Lowry, Gregory V


    A fundamental understanding of attachment of surface-coated nanoparticles (NPs) is essential to predict the distribution and potential risks of NPs in the environment. Column deposition studies were used to examine the effect of surface-coating hydrophobicity on NP attachment to collector surfaces in mixtures with varying ratios of octadecylichlorosilane (OTS)-coated (hydrophobic) glass beads and clean silica (hydrophilic) glass beads. Silver nanoparticles (AgNPs) coated with organic coatings of varying hydrophobicity, including citrate, polyvinylpyrrolidone (PVP), and gum arabic (GA), were used. The attachment efficiencies of GA and PVP AgNPs increased by 2- and 4-fold, respectively, for OTS-coated glass beads compared to clean glass beads. Citrate AgNPs showed no substantial change in attachment efficiency for hydrophobic compared to hydrophilic surfaces. The attachment efficiency of PVP-, GA-, and citrate-coated AgNPs to hydrophobic collector surfaces correlated with the relative hydrophobicity of the coatings. The differences in the observed attachment efficiencies among AgNPs could not be explained by classical DLVO, suggesting that hydrophobic interactions between AgNPs and OTS-coated glass beads were responsible for the increase in attachment of surface-coated AgNPs with greater hydrophobicity. This study indicates that the overall attachment efficiency of AgNPs will be influenced by the hydrophobicity of the NP coating and the fraction of hydrophobic surfaces in the environment.

  12. Interaction of platelets with poly(vinylidene fluoride-co-hexafluoropropylene) electrospun surfaces.

    Ahmed, Furqan; Choudhury, Namita Roy; Dutta, Naba K; Brito e Abreu, Susana; Zannettino, Andrew; Duncan, Elizabeth


    Platelets are the major contributors in the process of thrombosis and in the failure of biomedical implants. A number of factors influence the platelet interaction with foreign surfaces such as surface morphology, surface chemistry, and adsorbed proteins. This study examined the effect of surface topography and chemistry of pristine and fibrinogen-adsorbed solvent cast (SC) and electrospun (ES) samples of poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) on platelet adhesion, activation, and aggregation. Qualitative and quantitative studies of fibrinogen adsorption were performed using time-of-flight secondary ion mass spectrometry (ToF-SIMS), while SEM, aggregometry, and liquid scintillation analyses were performed to evaluate platelet adhesion, aggregation, and serotonin release. While little or no platelet adhesion was observed on pristine ES surfaces, considerable adhesion, and measurable aggregation and serotonin release were observed on pristine SC surfaces. Notably, increased adhesion of platelets was observed following fibrinogen adsorption on SC surface with considerable aggregation and serotonin release compared with ES samples, where limited aggregation and platelet adhesion was observed. A further comparison of platelet adhesion, aggregation, and serotonin release was performed with plasma-adsorbed SC and ES surfaces. SC surfaces showed enhanced platelet adhesion, aggregation, and serotonin release compared to ES surfaces. This study shows that the morphology of samples plays a critical role on the biocompatibility of samples by altering the adsorption and adhesion of biomolecules and cells. The low level of adhesion, low aggregation, and serotonin release of platelets, even in the presence of fibrinogen and plasma-derived proteins, suggested that ES samples have the least thrombogenicity.

  13. Imbalance in Groundwater-Surface Water Interactions and its Relationship to the Coastal Zone Hazards

    Kontar, Y. A.; Ozorovich, Y. R.; Salokhiddinov, A. T.


    We report here some efforts and results in studying the imbalance in groundwater-surface water interactions and processes of groundwater-surface water interactions and groundwater flooding creating hazards in the coastal zones. Hazards, hydrological and geophysical risk analysis related to imbalance in groundwater-surface water interactions and groundwater flooding have been to a large extent under-emphasized for coastal zone applications either due to economical limitations or underestimation of significance of imbalance in groundwater-surface water interactions. This is particularly true for tsunamis creating salt water intrusion to coastal aquifers, even though most tsunami hazard assessments have in the past relied on scenario or deterministic type models, and to increasing mineralization of potable water because of intensive water diversions and also the abundance of highly toxic pollutants (mainly pesticides) in water, air and food, which contribute to the deterioration of the coastal population's health. In the wake of pressing environmental and economic issues, it is of prime importance for the scientific community to shed light onto the great efforts by hydrologists and geophysicists to quantify conceptual uncertainties and to provide quality assurances of potential coastal zone hazard evaluation and prediction under conditions of imbalance in groundwater-surface water interactions. This paper proposes consideration of two case studies which are important and significant for future understanding of a concept of imbalance in groundwater-surface water interactions and development and essential for feasibility studies of hazards in the coastal zone. The territory of the Aral Sea Region in Central Asia is known as an ecological disaster coastal zone. It is now obvious that, in order to provide reasonable living conditions to the coastal zone population, it is first of all necessary to drastically improve the quality of the water dedicated to human needs. Due

  14. Taking advantage of reduced droplet-surface interaction to optimize transport of bioanalytes in digital microfluidics.

    Freire, Sergio L S; Thorne, Nathaniel; Wutkowski, Michael; Dao, Selina


    Digital microfluidics (DMF), a technique for manipulation of droplets, is a promising alternative for the development of "lab-on-a-chip" platforms. Often, droplet motion relies on the wetting of a surface, directly associated with the application of an electric field; surface interactions, however, make motion dependent on droplet contents, limiting the breadth of applications of the technique. Some alternatives have been presented to minimize this dependence. However, they rely on the addition of extra chemical species to the droplet or its surroundings, which could potentially interact with droplet moieties. Addressing this challenge, our group recently developed Field-DW devices to allow the transport of cells and proteins in DMF, without extra additives. Here, the protocol for device fabrication and operation is provided, including the electronic interface for motion control. We also continue the studies with the devices, showing that multicellular, relatively large, model organisms can also be transported, arguably unaffected by the electric fields required for device operation.

  15. Interaction between uranium(VI) and siderite (FeCO{sub 3}) surfaces in carbonate solutions

    Ithurbide, A.; Beaucaire, C. [CEA Saclay/DEN/DPC/SECR, Gif-sur-Yvette (France). Lab. de Mesures et Modelisation de la Migration des Radionucleides; Peulon, S.; Chausse, A. [CNRS-Univ. d' Evry-CEA (France). Lab. Analyse et Modelisation pour la Biologie et l' Environnement, UMR 8587; Miserque, F. [CEA Saclay/DEN/DPC/SCP, Gif-sur-Yvette (France). Lab. de Reactivite des Surfaces et des Interfaces


    In order to assess the security of a long-term disposal of nuclear spent fuel, the prediction of radionuclide migration is needed. This paper presents the interaction between uranium(VI) and siderite surfaces, an iron carbonate present both in the near- and far-field of the storage, in carbonate solutions. The amount of uranium on the surface was determined after the interaction by alpha spectrometry. It appeared that the amount of uranium(VI) dropped with high pH and carbonate concentration, likely because of the predominance of UO{sub 2}(CO{sub 3}){sub 2}{sup 2-} and UO{sub 2}(CO{sub 3}){sub 3}{sup 4-} complexes in solution. The U4f X-ray photoelectron spectrum clearly highlighted that uranium present on the film has two different oxidation states and thus that uranium(VI) has been partially reduced by siderite. (orig.)

  16. Studies on the Surface Interaction and Dispersity of Silver Nanoparticles in Organic Solvents

    ZENG Rong; RONG Min-Zhi; ZHANG Ming-Qiu; ZENG Han-Min


    Silver nanoparticles with different sizes have been prepared by microemulsion and have been surface-modified with C12H25SH. Electron spin resonance results indicate that there exist some kinds of surface local paramagnetic sites in capped Ag nanoparticles, which leads to the relation between electron spin resonance parameters and particle size deviating from Kawabata's description. Thereis a strong interaction between nanosilver and chloroform. The smaller the particles, the stronger the interaction. Transmission electron microscopy and ultravilolet-visible absorption spectra confirmed that Ag nanoparticles are well dispersed in chloroform, implying that a good dispersity of Ag nanoparticles in polymers could be obtained by means of solution mixing by using chloroform as the solvent.

  17. Force fields for simulating the interaction of surfaces with biological molecules

    Martin, Lewis; Bilek, Marcela M.; Weiss, Anthony S.; Kuyucak, Serdar


    The interaction of biomolecules with solid interfaces is of fundamental importance to several emerging biotechnologies such as medical implants, anti-fouling coatings and novel diagnostic devices. Many of these technologies rely on the binding of peptides to a solid surface, but a full understanding of the mechanism of binding, as well as the effect on the conformation of adsorbed peptides, is beyond the resolution of current experimental techniques. Nanoscale simulations using molecular mechanics offer potential insights into these processes. However, most models at this scale have been developed for aqueous peptide and protein simulation, and there are no proven models for describing biointerfaces. In this review, we detail the current research towards developing a non-polarizable molecular model for peptide–surface interactions, with a particular focus on fitting the model parameters as well as validation by choice of appropriate experimental data. PMID:26855748

  18. Rayleigh surface wave interaction with the 2D exciton Bose-Einstein condensate

    Boev, M. V.; Kovalev, V. M., E-mail: [Russian Academy of Sciences, Institute of Semiconductor Physics, Siberian Branch (Russian Federation)


    We describe the interaction of a Rayleigh surface acoustic wave (SAW) traveling on the semiconductor substrate with the excitonic gas in a double quantum well located on the substrate surface. We study the SAW attenuation and its velocity renormalization due to the coupling to excitons. Both the deformation potential and piezoelectric mechanisms of the SAW-exciton interaction are considered. We focus on the frequency and excitonic density dependences of the SAW absorption coefficient and velocity renormalization at temperatures both above and well below the critical temperature of Bose-Einstein condensation of the excitonic gas. We demonstrate that the SAW attenuation and velocity renormalization are strongly different below and above the critical temperature.

  19. Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces

    Nosir, M. A.; Martin-Gondre, L.; Bocan, G. A.; Díez Muiño, R.


    We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1 1 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We perform spin polarized DFT calculations using VASP (Vienna Ab-initio Simulation Package) code. We use the supercell approach and up to 19 slab layers for the relaxation of the Fe(1 1 1) surface. We find a contraction of the first two interlayer distances with a relative value of Δ12 = - 7.8 % and Δ23 = - 21.7 % with respect to the bulk reference. The third interlayer distance is however expanded with a relative change of Δ34 = 9.7 % . Early experimental studies of the surface relaxation using Low Energy Electron Diffraction (LEED) and Medium Energy Ion Scattering (MEIS) showed contradictory results, even on the relaxation general trend. Our current theoretical results support the LEED conclusions and are consistent qualitatively with other recent theoretical calculations. In addition, we study the interaction energy of nitrogen atoms and molecules on the Fe(1 1 1) surface. The nitrogen atoms are adsorbed in the hollow site of the unit cell, with an adsorption energy consistent with the one found in previous studies. In addition, we find the three molecularly adsorbed states that are observed experimentally. Two of them correspond to the adsorbed molecule oriented normal to the surface and a third one corresponds to the molecule adsorbed parallel to the surface. We conclude that our results are accurate enough to be used to build a full six-dimensional potential energy surface for the N2 system.

  20. Interaction of a point charge with the surface of a uniaxial dielectric

    Ribič, Primož Rebernik


    We analyze the force on a point charge moving at relativistic speeds parallel to the surface of a uniaxial dielectric. Two cases are examined: a lossless dielectric with no dispersion and a dielectric with a plasma type response. The treatment focuses on the peculiarities of the strength and direction of the interaction force as compared to the isotropic case. We show that a plasma type dielectric can, under specific conditions, repel the point charge.

  1. Investigation of Molecule-Surface Interactions With Overtone Absorption Spectroscopy and Computational Methods


    resulting system for the pure local mode model can be expressed as" , H\\u)-H\\0) , , , . —LJ- >-*• = vco \\v) - (Oexe(u + v)\\o) he (2) where |u...ABSTRACT The objective of this study is to determine the optimal methodology for the computational modeling of a molecule surface interaction. As a...standard FTIR measurements, as well as laser photoacoustic spcctroscopy and compared with spectra that are predicted from computational models . Using

  2. Measurements of Ocean Surface Turbulence and Wave-Turbulence Interactions (PREPRINT)


    SUBTITLE Measurements of ocean surface turbulence and wave-turbulence interactions 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...corrects the directional spreading caused by the conventional MLM technique (Isobe et al., 1984, Capon, 1969), and the Maximum Entropy Method (MEM, Lygre...5245-5248 (1998). Isobe, M., Kondo, K. & Horikawa, K. Extension of MLM for estimating directional wave spec- trum. Symposium on description and

  3. Electron-hole interaction and optical excitations in solids, surfaces, and polymers

    Louie, S. G.


    The optical properties of a variety of materials have been calculated using a recently developed ab initio method based on solving the Bethe-Salpeter equation of the two-particle Green's functions. Relevant self-energy and electron-hole interaction effects are included from first-principles. Results on selected semiconductors, insulators, surfaces, and conjugated polymers are discussed. In many of these systems, excitonic effects are shown to dramatically alter the excitation energies a...

  4. Plasma Diagnostics and Plasma-Surface Interactions in Inductively Coupled Plasmas

    Titus, Monica Joy


    The semiconductor industry's continued trend of manufacturing device features on the nanometer scale requires increased plasma processing control and improved understanding of plasma characteristics and plasma-surface interactions. This dissertation presents a series of experimental results for focus studies conducted in an inductively coupled plasma (ICP) system. First novel "on-wafer" diagnostic tools are characterized and related to plasma characteristics. Second, plasma-polymer interactio...

  5. Electron-hole interaction and optical excitations in solids, surfaces, and polymers

    Louie, S. G.


    The optical properties of a variety of materials have been calculated using a recently developed ab initio method based on solving the Bethe-Salpeter equation of the two-particle Green's functions. Relevant self-energy and electron-hole interaction effects are included from first-principles. Results on selected semiconductors, insulators, surfaces, and conjugated polymers are discussed. In many of these systems, excitonic effects are shown to dramatically alter the excitation energies a...

  6. Groundwater-Surface Water Interaction: A Case Study of Embankment Dam Safety Assessment in Sweden.

    Ferdos, F.; Dargahi, B.


    Seepage, when excessive and unimpeded, can cause embankment dam failure. Such failures are often initiated by internal erosion and piping. Modelling these phenomena in embankment dams, accounting for the groundwater-surface water interactions, is crucial when performing dam safety assessments. The aim of this study was to evaluate the applicability of modelling seepage flows in multi-region dams using a finite element based multi-physics model. The model was applied to the Trängslet dam, the largest dam in Sweden. The objectives were to analyze the characteristics of both the flow and the surface-ground water interactions occurring in the dam, including: i) the saturated and unsaturated laminar flow regimes within the dam body, ii) the non-linear through-flow in the dam shoulders' coarse material, iii) the influence of the surface waves in the reservoir on the seepage flow by coupling the physics to a hydrodynamic interface, and iv) the influence of a conceptual "erosion tunnel" on the seepage flow and its interaction with the surface water flow by coupling the physics to a CFD interface. The focus of the study was on the influence of the transient water head boundary condition, surface waves and the internal erosion tunnel on the location of the phreatic line and the seepage flow rate. The simulated seepage flow of the dam in its original condition tallied with the monitoring measurements (40-70 l/s). The main feature found was the relatively high position of the phreatic line, which could compromise the stability of the dam. The combination of the seepage model with the reservoir hydrodynamics indicated a negligible influence of the surface waves on seepage flow. Results from the combination of the seepage model with fluid dynamics indicated that a conceptual "erosion tunnel" placed within the dam, even as high as in the unsaturated zone, significantly affects the phreatic line's position. This also causes the seepage flow to increase by several orders of

  7. Engineering interaction between bone marrow derived endothelial cells and electrospun surfaces for artificial vascular graft applications.

    Ahmed, Furqan; Dutta, Naba K; Zannettino, Andrew; Vandyke, Kate; Choudhury, Namita Roy


    The aim of this investigation was to understand and engineer the interactions between endothelial cells and the electrospun (ES) polyvinylidene fluoride-co-hexafluoropropylene (PVDF-HFP) nanofiber surfaces and evaluate their potential for endothelialization. Elastomeric PVDF-HFP samples were electrospun to evaluate their potential use as small diameter artificial vascular graft scaffold (SDAVG) and compared with solvent cast (SC) PVDF-HFP films. We examined the consequences of fibrinogen adsorption onto the ES and SC samples for endothelialisation. Bone marrow derived endothelial cells (BMEC) of human origin were incubated with the test and control samples and their attachment, proliferation, and viability were examined. The nature of interaction of fibrinogen with SC and ES samples was investigated in detail using ELISA, XPS, and FTIR techniques. The pristine SC and ES PVDF-HFP samples displayed hydrophobic and ultrahydrophobic behavior and accordingly, exhibited minimal BMEC growth. Fibrinogen adsorbed SC samples did not significantly enhance endothelial cell binding or proliferation. In contrast, the fibrinogen adsorbed electrospun surfaces showed a clear ability to modulate endothelial cell behavior. This system also represents an ideal model system that enables us to understand the natural interaction between cells and their extracellular environment. The research reported shows potential of ES surfaces for artificial vascular graft applications.




    The basic equations of free capillary-gravity surface-waves in a circular cylindrical basin were derived from Luke' s principle. Taking Galerkin ' s expansion of the velocity potential and the free surface elevation, the second-order perturbation equations were derived by use of expansion of multiple scale. The nonlinear interactions with the second order internal resonance of three free surface-waves were discussed based on the above. The results include:derivation of the couple equations of resonant interactions among three waves and the conservation laws; analysis of the positions of equilibrium points in phase plane; study of the resonant parameters and the non-resonant parameters respectively in all kinds of circumstances; derivation of the stationary solutions of the second-order interaction equations corresponding to different parameters and analysis of the stability property of the solutions; discussion of the effective solutions only in the limited time range. The analysis makes it clear that the energy transformation mode among three waves differs because of the different initial conditions under nontrivial circumstance. The energy may either exchange among three waves periodically or damp or increase in single waves.

  9. Groundwater-Surface Water Interactions in the Poldered Landscape of Southwest Bangladesh

    Peters, C.; Hornberger, G. M.; Wilson, C.; Goodbred, S. L., Jr.


    Bangladesh is shaped by the largest and most active delta system in the world. The Ganges, Brahmaputra, and Meghna river networks carve the low lying deltaic plains of the southern part of the country. Much of the tidal mangrove forest ecosystem of the lower delta was converted to poldered islands that sustain a Bangladesh population of 150 million though shrimp farming and rice production. These polder inhabitants lack potable water resources due to pathogen laden surface water and saline groundwater. This study examines polder groundwater-surface water interactions of fresh and saline water sources. Preliminary sampling of the polder groundwater suggests unpredictable apportioning of freshwater in the brackish aquifer. Using a broadband electromagnetic induction technique, we examine the conductivity profile of the shallow subsurface stratigraphy to identify potential rainwater recharge sites. Transects of nested piezometers, equipped with conductivity, temperature, and depth sensors, help determine the extent of tidal channel-aquifer interactions. Lithology from cores indicates that a highly variable clay cap likely regulates recharge. A better understanding of groundwater-surface water interactions will aid in the search for potable groundwater.

  10. Interaction of PC-3 cells with fibronectin adsorbed on sulfonated polystyrene surfaces

    Hanna M. Kowalczyńska


    Full Text Available The ability of cancer cells to invade neighboring tissues is crucial for cell dissemination and tumor metastasis. It is generally assumed that cell adhesion to extracellular matrix proteins is an important stage of cancer progression. Hence, adhesion of cancer cells under in vitro conditions to proteins adsorbed on a substratum surface has been studied to provide a better understanding of cell-protein interaction mechanisms. A protein, adsorbed in an appropriate conformation on a substratum surface, creates a biologically active layer that regulates such cell functions as adhesion, spreading, proliferation and migration. In our study, we examined the interaction of PC-3 cells under in vitro conditions with fibronectin adsorbed on sulfonated polystyrene surfaces of a defined chemical composition and topography. We investigated cell adhesion to fibronectin and cell spreading. Using automatic, sequential microscopic image registration, we are the first to present observations of the dynamics of PC-3 cell spreading and the cell shape during this process. Our results show that cell adhesion and the shape of spreading cells strongly depend on the time interaction with fibronectin. The analysis of images of cytoskeletal protein distribution in the cell region near the cell-substratum interface revealed that induction of a signal cascade took place, which led to the reorganization of the cytoskeletal proteins and the activation of focal adhesion kinase (FAK. (Folia Histochemica et Cytobiologica 2011; Vol. 49, No. 4, pp. 706–718

  11. Interaction of PC-3 cells with fibronectin adsorbed on sulfonated polystyrene surfaces.

    Stachurska, Anna; Kowalczyńska, Hanna M


    The ability of cancer cells to invade neighboring tissues is crucial for cell dissemination and tumor metastasis. It is generally assumed that cell adhesion to extracellular matrix proteins is an important stage of cancer progression. Hence, adhesion of cancer cells under in vitro conditions to proteins adsorbed on a substratum surface has been studied to provide a better understanding of cell-protein interaction mechanisms. A protein, adsorbed in an appropriate conformation on a substratum surface, creates a biologically active layer that regulates such cell functions as adhesion, spreading, proliferation and migration. In our study, we examined the interaction of PC-3 cells under in vitro conditions with fibronectin adsorbed on sulfonated polystyrene surfaces of a defined chemical composition and topography. We investigated cell adhesion to fibronectin and cell spreading. Using automatic, sequential microscopic image registration, we are the first to present observations of the dynamics of PC-3 cell spreading and the cell shape during this process. Our results show that cell adhesion and the shape of spreading cells strongly depend on the time interaction with fibronectin. The analysis of images of cytoskeletal protein distribution in the cell region near the cell-substratum interface revealed that induction of a signal cascade took place, which led to the reorganization of the cytoskeletal proteins and the activation of focal adhesion kinase (FAK).

  12. Bifidobacterial enolase, a cell surface receptor for human plasminogen involved in the interaction with the host.

    Candela, Marco; Biagi, Elena; Centanni, Manuela; Turroni, Silvia; Vici, Manuela; Musiani, Francesco; Vitali, Beatrice; Bergmann, Simone; Hammerschmidt, Sven; Brigidi, Patrizia


    The interaction with the host plasminogen/plasmin system represents a novel component in the molecular cross-talk between bifidobacteria and human host. Here, we demonstrated that the plasminogen-binding bifidobacterial species B. longum, B. bifidum, B. breve and B. lactis share the key glycolytic enzyme enolase as a surface receptor for human plasminogen. Enolase was visualized on the cell surface of the model strain B. lactis BI07. The His-tagged recombinant protein showed a high affinity for human plasminogen, with an equilibrium dissociation constant in the nanomolar range. By site-directed mutagenesis we demonstrated that the interaction between the B. lactis BI07 enolase and human plasminogen involves an internal plasminogen-binding site homologous to that of pneumococcal enolase. According to our data, the positively charged residues Lys-251 and Lys-255, as well as the negatively charged Glu-252, of the B. lactis BI07 enolase are crucial for plasminogen binding. Acting as a human plasminogen receptor, the bifidobacterial surface enolase is suggested to play an important role in the interaction process with the host.

  13. Surface Chemistry Interactions of Cationorm with Films by Human Meibum and Tear Film Compounds

    Georgi As. Georgiev


    Full Text Available Cationorm® (CN cationic nanoemulsion was demonstrated to enhance tear film (TF stability in vivo possibly via effects on tear film lipid layer (TFLL. Therefore the interactions of CN with human meibum (MGS and TFLL in vitro and in vivo deserve special study. MGS and CN were spread at the air/water interface of a Langmuir surface balance to ensure a range of MGS/CN oil phase ratios: 20/1, 10/1, 5/1, 3/1, 2/1 and 1/1. The films capability to reorganize during dynamic area changes was evaluated via the surface pressure-area compression isotherms and step/relaxation dilatational rheology studies. Films structure was monitored with Brewster angle microscopy. CN/TFLL interactions at the ocular surface were monitored with non-contact specular microscopy. The in vitro studies of MGS/CN layers showed that (i CN inclusion (at fixed MGS content increased film elasticity and thickness and that (ii CN can compensate for moderate meibum deficiency in MGS/CN films. In vivo CN mixed with TFLL in a manner similar to CN/MGS interactions in vitro, and resulted in enhanced thickness of TFLL. In vitro and in vivo data complement each other and facilitated the study of the composition-structure-function relationship that determines the impact of cationic nanoemulsions on TF.

  14. MHD simulations of Plasma Jets and Plasma-surface interactions in Coaxial Plasma Accelerators

    Subramaniam, Vivek; Raja, Laxminarayan


    Coaxial plasma accelerators belong to a class of electromagnetic acceleration devices which utilize a self-induced Lorentz force to accelerate magnetized thermal plasma to large velocities ( 40 Km/s). The plasma jet generated as a result, due to its high energy density, can be used to mimic the plasma-surface interactions at the walls of thermonuclear fusion reactors during an Edge Localized Mode (ELM) disruption event. We present the development of a Magnetohydrodynamics (MHD) simulation tool to describe the plasma acceleration and jet formation processes in coaxial plasma accelerators. The MHD model is used to study the plasma-surface impact interaction generated by the impingement of the jet on a target material plate. The study will characterize the extreme conditions generated on the target material surface by resolving the magnetized shock boundary layer interaction and the viscous/thermal diffusion effects. Additionally, since the plasma accelerator is operated in vacuum conditions, a novel plasma-vacuum interface tracking algorithm is developed to simulate the expansion of the high density plasma into a vacuum background in a physically consistent manner.

  15. Controlled implant/soft tissue interaction by nanoscale surface modifications of 3D porous titanium implants

    Rieger, Elisabeth; Dupret-Bories, Agnès; Salou, Laetitia; Metz-Boutigue, Marie-Helene; Layrolle, Pierre; Debry, Christian; Lavalle, Philippe; Engin Vrana, Nihal


    Porous titanium implants are widely employed in the orthopaedics field to ensure good bone fixation. Recently, the use of porous titanium implants has also been investigated in artificial larynx development in a clinical setting. Such uses necessitate a better understanding of the interaction of soft tissues with porous titanium structures. Moreover, surface treatments of titanium have been generally evaluated in planar structures, while the porous titanium implants have complex 3 dimensional (3D) architectures. In this study, the determining factors for soft tissue integration of 3D porous titanium implants were investigated as a function of surface treatments via quantification of the interaction of serum proteins and cells with single titanium microbeads (300-500 μm in diameter). Samples were either acid etched or nanostructured by anodization. When the samples are used in 3D configuration (porous titanium discs of 2 mm thickness) in vivo (in subcutis of rats for 2 weeks), a better integration was observed for both anodized and acid etched samples compared to the non-treated implants. If the implants were also pre-treated with rat serum before implantation, the integration was further facilitated. In order to understand the underlying reasons for this effect, human fibroblast cell culture tests under several conditions (directly on beads, beads in suspension, beads encapsulated in gelatin hydrogels) were conducted to mimic the different interactions of cells with Ti implants in vivo. Physical characterization showed that surface treatments increased hydrophilicity, protein adsorption and roughness. Surface treatments also resulted in improved adsorption of serum albumin which in turn facilitated the adsorption of other proteins such as apolipoprotein as quantified by protein sequencing. The cellular response to the beads showed considerable difference with respect to the cell culture configuration. When the titanium microbeads were entrapped in cell

  16. The role of multipoles in counterion-mediated interactions between charged surfaces: strong and weak coupling

    Kanduc, M; Podgornik, R [Department of Theoretical Physics, J Stefan Institute, SI-1000 Ljubljana (Slovenia); Naji, A [Department of Physics, Department of Chemistry and Biochemistry, Materials Research Laboratory, University of California, Santa Barbara, CA 93106 (United States); Jho, Y S; Pincus, P A [Materials Research Laboratory, University of California, Santa Barbara, CA 93106 (United States)


    We present general arguments for the importance, or lack thereof, of structure in the charge distribution of counterions for counterion-mediated interactions between bounding symmetrically charged surfaces. We show that on the mean field or weak coupling level, the charge quadrupole contributes the lowest order modification to the contact value theorem and thus to the intersurface electrostatic interactions. The image effects are non-existent on the mean field level even with multipoles. On the strong coupling level the quadrupoles and higher order multipoles contribute additional terms to the interaction free energy only in the presence of dielectric inhomogeneities. Without them, the monopole is the only multipole that contributes to the strong coupling electrostatics. We explore the consequences of these statements in all their generality.

  17. An Empirical Jet-Surface Interaction Noise Model with Temperature and Nozzle Aspect Ratio Effects

    Brown, Cliff


    An empirical model for jet-surface interaction (JSI) noise produced by a round jet near a flat plate is described and the resulting model evaluated. The model covers unheated and hot jet conditions (1 less than or equal to jet total temperature ratio less than or equal to 2.7) in the subsonic range (0.5 less than or equal to M(sub a) less than or equal to 0.9), surface lengths 0.6 less than or equal to (axial distance from jet exit to surface trailing edge (inches)/nozzle exit diameter) less than or equal to 10, and surface standoff distances (0 less than or equal to (radial distance from jet lipline to surface (inches)/axial distance from jet exit to surface trailing edge (inches)) less than or equal to 1) using only second-order polynomials to provide predictable behavior. The JSI noise model is combined with an existing jet mixing noise model to produce exhaust noise predictions. Fit quality metrics and comparisons to between the predicted and experimental data indicate that the model is suitable for many system level studies. A first-order correction to the JSI source model that accounts for the effect of nozzle aspect ratio is also explored. This correction is based on changes to the potential core length and frequency scaling associated with rectangular nozzles up to 8:1 aspect ratio. However, more work is needed to refine these findings into a formal model.

  18. Effects of surface charge on interfacial interactions related to membrane fouling in a submerged membrane bioreactor based on thermodynamic analysis.

    Cai, Huihui; Fan, Hao; Zhao, Leihong; Hong, Huachang; Shen, Liguo; He, Yiming; Lin, Hongjun; Chen, Jianrong


    Effects of both membrane and sludge foulant surface zeta potentials on interfacial interactions between membrane and sludge foulant in different interaction scenarios were systematically investigated based on thermodynamic methods. Under conditions in this study, it was found that zeta potential had marginal effects on total interfacial interaction between two infinite planar surfaces, and the total interfacial interaction between foulant particles and membrane would be more repulsive with increase of absolute value of zeta potential. Adhesion of foulant particles on membrane surface should overcome an energy barrier. There exists a critical zeta potential below which energy barrier would disappear. Results also showed that rough surface membrane corresponded to significantly low strength of interfacial interactions. This study not only provided a series of methods to quantitatively assess the interfacial interactions between membrane and sludge foulants, but also reconciled the contradictory conclusions regarding effects of zeta potential in literature, giving important implications for membrane fouling mitigation.

  19. Modelling molecule-surface interactions--an automated quantum-classical approach using a genetic algorithm.

    Herbers, Claudia R; Johnston, Karen; van der Vegt, Nico F A


    We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface matches the corresponding landscape from density functional theory (DFT) calculations. The procedure performs a sophisticated search in the parameter phase space and converges very quickly. The method is capable of fitting a significant number of structures and corresponding adsorption energies. Water on a ZnO(0001) surface was chosen as a benchmark system but the method is implemented in a flexible way and can be applied to any system of interest. In the present case, pairwise Lennard Jones (LJ) and Coulomb potentials are used to describe the molecule-surface interactions. In the course of the fitting procedure, the LJ parameters are refined in order to reproduce the adsorption energy landscape. The classical model is capable of describing a wide range of energies, which is essential for a realistic description of a fluid-solid interface.

  20. Anti-Icing Superhydrophobic Surfaces: Controlling Entropic Molecular Interactions to Design Novel Icephobic Concrete

    Rahul Ramachandran


    Full Text Available Tribology involves the study of friction, wear, lubrication, and adhesion, including biomimetic superhydrophobic and icephobic surfaces. The three aspects of icephobicity are the low ice adhesion, repulsion of incoming water droplets prior to freezing, and delayed frost formation. Although superhydrophobic surfaces are not always icephobic, the theoretical mechanisms behind icephobicity are similar to the entropically driven hydrophobic interactions. The growth of ice crystals in saturated vapor is partially governed by entropically driven diffusion of water molecules to definite locations similarly to hydrophobic interactions. The ice crystal formation can be compared to protein folding controlled by hydrophobic forces. Surface topography and surface energy can affect both the icephobicity and hydrophobicity. By controlling these properties, micro/nanostructured icephobic concrete was developed. The concrete showed ice adhesion strength one order of magnitude lower than regular concrete and could repel incoming water droplets at −5 °C. The icephobic performance of the concrete can be optimized by controlling the sand and polyvinyl alcohol fiber content.

  1. Binary drop interaction on surfaces: onset and bounding ligaments of Crescent-Moon fragmentation

    Bourouiba, Lydia; Wang, Yongji


    Drop impacts on surfaces can splash and create secondary droplets. These have important implications for industrial, environmental, and health processes such as air contamination by secondary pathogen-bearing droplets shaping disease transmission. Most studies of splash on surfaces have focused on the impact of one drop on a dry surface. Nevertheless, the outcome of impacts by spray or rain are shaped by the presence of adjacent sessile drops on the surface. Recently, in the context of rain and spray-induced disease transmission in crops, one particular binary drop interaction, the crescent-moon splash, was identified as a frequent and efficient source of secondary droplets (Gilet and Bourouiba ICB 2014 and JRSI 2015). The crescent-moon results from the interaction of an impacting drop with a sessile drop in the neighborhood of the impact point. Here, we report and rationalize the existence of a critical transition of impact parameters that enables the crescent-moon fragmentation to emerge. We also report and rationalize the peculiar, yet universal emergence of two bounding ligaments that are important in shaping the crescent-moon sheet.

  2. Microscale rarefied gas dynamics and surface interactions for EUVL and MEMS applications.

    Gallis, Michail A.; Rader, Daniel John; Castaneda, Jaime N.; Torczynski, John Robert; Grasser, Thomas W.; Trott, Wayne Merle


    A combined experimental/modeling study was conducted to better understand the critical role of gas-surface interactions in rarefied gas flows. An experimental chamber and supporting diagnostics were designed and assembled to allow simultaneous measurements of gas heat flux and inter-plate gas density profiles in an axisymmetric, parallel-plate geometry. Measurements of gas density profiles and heat flux are made under identical conditions, eliminating an important limitation of earlier studies. The use of in situ, electron-beam fluorescence is demonstrated as a means to measure gas density profiles although additional work is required to improve the accuracy of this technique. Heat flux is inferred from temperature-drop measurements using precision thermistors. The system can be operated with a variety of gases (monatomic, diatomic, polyatomic, mixtures) and carefully controlled, well-characterized surfaces of different types (metals, ceramics) and conditions (smooth, rough). The measurements reported here are for 304 stainless steel plates with a standard machined surface coupled with argon, helium, and nitrogen. The resulting heat-flux and gas-density-profile data are analyzed using analytic and computational models to show that a simple Maxwell gas-surface interaction model is adequate to represent all of the observations. Based on this analysis, thermal accommodation coefficients for 304 stainless steel coupled with argon, nitrogen, and helium are determined to be 0.88, 0.80, and 0.38, respectively, with an estimated uncertainty of {+-}0.02.

  3. Tailoring Membrane Surface Charges: A Novel Study on Electrostatic Interactions during Membrane Fouling

    Daniel Breite


    Full Text Available In this work we aim to show that the overall surface potential is a key factor to understand and predict anti-fouling characteristics of a polymer membrane. Therefore, polyvinylidene fluoride membranes were modified by electron beam-induced grafting reactions forming neutral, acidic, alkaline or zwitterionic structures on the membrane surface. The differently charged membranes were investigated regarding their surface properties using diverse analytical methods: zeta potential, static and dynamic water contact angle, scanning electron microscopy (SEM and X-ray photoelectron spectroscopy (XPS. Porosimetry measurements proved that there is no pore blocking due to the modifications. Monodisperse suspensions of differently charged polystyrene beads were synthesized by a radical emulsion polymerization reaction and were used as a model fouling reagent, preventing comparability problems known from current literature. To simulate membrane fouling, different bead suspensions were filtered through the membranes. The fouling characteristics were investigated regarding permeation flux decline and concentration of model fouling reagent in filtrate as well as by SEM. By considering electrostatic interactions equal to hydrophobic interactions we developed a novel fouling test system, which enables the prediction of a membrane’s fouling tendency. Electrostatic forces are dominating, especially when charged fouling reagents are present, and can help to explain fouling characteristics that cannot be explained considering the surface wettability.

  4. Ionic profiles close to dielectric discontinuities: Specific ion-surface interactions

    Markovich, Tomer; Orland, Henri


    We study, by incorporating short-range ion-surface interactions, ionic profiles of electrolyte solutions close to a non-charged interface between two dielectric media. In order to account for important correlation effects close to the interface, the ionic profiles are calculated beyond mean-field theory, using the loop expansion of the free energy. We show how it is possible to overcome the well-known deficiency of the regular loop expansion close to the dielectric jump, and treat the non-linear boundary conditions within the framework of field theory. The ionic profiles are obtained analytically to one-loop order in the free energy, and their dependence on different ion-surface interactions is investigated. The Gibbs adsorption isotherm, as well as the ionic profiles are used to calculate the surface tension, in agreement with the reverse Hofmeister series. Consequently, from the experimentally-measured surface tension, one can extract a single adhesivity parameter, which can be used within our model to quan...

  5. A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy.

    Payton, John L; Morton, Seth M; Moore, Justin E; Jensen, Lasse


    We have derived and implemented analytical gradients for the discrete interaction model/quantum mechanics (DIM/QM) method. DIM/QM combines an atomistic electrodynamics model with time-dependent density functional theory and thus enables modeling of the optical properties for a molecule while taking into account the local environment of a nanoparticle's surface. The DIM/QM analytical gradients allow for geometry optimizations, vibrational frequencies, and Raman spectra to be simulated for molecules interacting with metal nanoparticles. We have simulated the surface-enhanced Raman scattering (SERS) spectra for pyridine adsorbed on different sites of icosahedral nanoparticles with diameters between 1 and 8 nm. To describe the adsorption of the pyridine molecule onto the metal surface, we have implemented a coordination-dependent force field to differentiate the various local surface environments. We find that the DIM/QM method predicts geometries and frequencies that are in good agreement with full QM simulations and experiments. For the simulated SERS spectra of pyridine, we find a significant dependence on the adsorption site and the size of the metal nanoparticle. This illustrates the importance of accounting for the local environment around the molecule. The Raman enhancement factors are shown to roughly mirror the magnitude of the nanoparticle's local field about the molecule. Because the simulated nanoparticles are small, the plasmon peaks are quite broad which results in weak local electric fields and thus modest Raman enhancement factors.

  6. Cell-material interactions revealed via material techniques of surface patterning.

    Yao, Xiang; Peng, Rong; Ding, Jiandong


    Cell-material interactions constitute a key fundamental topic in biomaterials study. Various cell cues and matrix cues as well as soluble factors regulate cell behaviors on materials. These factors are coupled with each other as usual, and thus it is very difficult to unambiguously elucidate the role of each regulator. The recently developed material techniques of surface patterning afford unique ways to reveal the underlying science. This paper reviews the pertinent material techniques to fabricate patterns of microscale and nanoscale resolutions, and corresponding cell studies. Some issues are emphasized, such as cell localization on patterned surfaces of chemical contrast, and effects of cell shape, cell size, cell-cell contact, and seeding density on differentiation of stem cells. Material cues to regulate cell adhesion, cell differentiation and other cell events are further summed up. Effects of some physical properties, such as surface topography and matrix stiffness, on cell behaviors are also discussed; nanoscaled features of substrate surfaces to regulate cell fate are summarized as well. The pertinent work sheds new insight into the cell-material interactions, and is stimulating for biomaterial design in regenerative medicine, tissue engineering, and high-throughput detection, diagnosis, and drug screening. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Interaction of preosteoblasts with surface-immobilized collagen-based nanotubes.

    Kalaskar, Deepak M; Demoustier-Champagne, Sophie; Dupont-Gillain, Christine C


    In a previous work, we demonstrated the successful use of electrophoretic deposition (EPD) to immobilize collagen-based nanotubes onto indium-tin-oxide-coated glass (ITO glass), leading to the creation of biointerfaces with protein-based chemistry and topography [1]. In this work, we present a first study of preosteoblasts behavior in contact with surface-immobilized collagen-based nanotubes. Changes in cell morphology after their interaction with ITO glass modified with collagen-based nanotubes were studied using fluorescence microscopy and compared to those observed on virgin ITO glass as well as on ITO glass on which a collagen layer was simply adsorbed. Scanning electron microscopy (SEM) was used to study interactions of cell filopodias with the deposited nanotubes. Cytotoxicity of these biointerfaces was examined as well in short term cultures, using Alamar blue assay. Cells showed particular morphologies on ITO glass coated with nanotubes compared to virgin ITO glass or collagen adsorbed layer on ITO glass. High resolution SEM images suggest that apart from cell morphology, length and thickness of filopodias seem to be significantly affected by surface modification with collagen-based nanotubes. Moreover, nanotube-coated ITO glass did not show any obvious cytotoxicity in short term culture, opening new perspectives for the surface modification of biomaterials. We show the versatility of the proposed surface modification procedure by tailoring biointerfaces with a mixture of micro- and nanometer-scale collagen-based tubes.

  8. Analyses of Interactions Between Heparin and the Apical Surface Proteins of Plasmodium falciparum

    Kobayashi, Kyousuke; Takano, Ryo; Takemae, Hitoshi; Sugi, Tatsuki; Ishiwa, Akiko; Gong, Haiyan; Recuenco, Frances C.; Iwanaga, Tatsuya; Horimoto, Taisuke; Akashi, Hiroomi; Kato, Kentaro


    Heparin, a sulfated glycoconjugate, reportedly inhibits the blood-stage growth of the malaria parasite Plasmodium falciparum. Elucidation of the inhibitory mechanism is valuable for developing novel invasion-blocking treatments based on heparin. Merozoite surface protein 1 has been reported as a candidate target of heparin; however, to better understand the molecular mechanisms involved, we characterized the molecules that bind to heparin during merozoite invasion. Here, we show that heparin binds only at the apical tip of the merozoite surface and that multiple heparin-binding proteins localize preferentially in the apical organelles. To identify heparin-binding proteins, parasite proteins were fractionated by means of heparin affinity chromatography and subjected to immunoblot analysis with ligand-specific antibodies. All tested members of the Duffy and reticulocyte binding-like families bound to heparin with diverse affinities. These findings suggest that heparin masks the apical surface of merozoites and blocks interaction with the erythrocyte membrane after initial attachment.

  9. Interaction of a screw dislocation with an interface and a nanocrack incorporating surface elasticity

    Wang, Xu


    We study the anti-plane deformations of a linearly elastic bimaterial. One phase of the bimaterial is weakened by a finite crack with surface elasticity perpendicular to the interface and is also subjected to a screw dislocation. The surface elasticity is incorporated by using a version of the continuum-based surface/interface model of Gurtin and Murdoch. By considering a distribution of screw dislocations and line forces on the crack, the interaction problem is reduced to two decoupled first-order Cauchy singular integro-differential equations, which can be numerically solved by means of the Chebyshev polynomials and the collocation method. The associated problem of a mode III Zener-Stroh crack perpendicular to a bimaterial interface is also solved.

  10. Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions

    Bajo, Juan José [Departamento de Química-Física I, Universidad Complutense de Madrid, 28040 Madrid (Spain); Granucci, Giovanni, E-mail:; Persico, Maurizio [Università di Pisa, Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa (Italy)


    We implemented a method for the treatment of field induced transitions in trajectory surface hopping simulations, in the framework of the local diabatization scheme, especially suited for on-the-fly dynamics. The method is applied to a simple one-dimensional model with an avoided crossing and compared with quantum wavepacket dynamics. The results show the importance of introducing a proper decoherence correction to surface hopping, in order to obtain meaningful results. Also the energy conservation policy of standard surface hopping must be revised: in fact, the quantum wavepacket energetics is well reproduced if energy absorption/emission is allowed for in the hops determined by radiation-molecule coupling. To our knowledge, this is the first time the issues of decoherence and energy conservation have been analyzed in depth to devise a mixed quantum-classical method for dynamics with molecule-field interactions.

  11. Modeling Groundwater-Surface Water Interaction and Contaminant Transport of Chlorinated Solvent Contaminated Site

    Yimer Ebrahim, Girma; Jonoski, Andreja; van Griensven, Ann; Dujardin, Juliette; Baetelaan, Okke; Bronders, Jan


    Chlorinated-solvent form one of the largest groups of environmental chemicals. Their use and misuse in industry have lead to a large entry of these chemicals into the environment, resulting in widespread dissemination and oftentimes environmental contamination. Chlorinated solvent contamination of groundwater resources has been widely reported. For instance, there has been much interest in the assessment of these contaminant levels and their evolutions with time in the groundwater body below the Vilvoorde-Machelen industrial area (Belgium). The long industrial history of the area has lead to complex patterns of pollution from multiple sources and the site has been polluted to the extent that individual plumes are not definable any more. Understanding of groundwater/surface water interaction is a critical component for determining the fate of contaminant both in streams and ground water due to the fact that groundwater and surface water are in continuous dynamic interaction in the hydrologic cycle. The interaction has practical consequences in the quantity and quality of water in either system in the sense that depletion and/or contamination of one of the system will eventually affect the other one. The transition zone between a stream and its adjacent aquifer referred to as the hyporheic zone plays a critical role in governing contaminant exchange and transformation during water exchange between the two water bodies. The hyporheic zone of Zenne River ( the main receptor ) is further complicated due to the fact that the river banks are artificially trained with sheet piles along its reach extending some 12 m below the surface. This study demonstrates the use of MODFLOW, a widely used modular three-dimensional block-centred finite difference, saturated flow model for simulating the flow and direction of movement of groundwater through aquifer and stream-aquifer interaction and the use of transport model RT3D, a three-dimensional multi-species reactive transport model

  12. Seasonal Influences on Ground-Surface Water Interactions in an Arsenic-Affected Aquifer in Cambodia

    Richards, L. A.; Magnone, D.; Van Dongen, B.; Bryant, C.; Boyce, A.; Ballentine, C. J.; Polya, D. A.


    Millions of people in South and Southeast Asia consume drinking water daily which contains dangerous levels of arsenic exceeding health-based recommendations [1]. A key control on arsenic mobilization in aquifers in these areas has been controversially identified as the interaction of 'labile' organic matter contained in surface waters with groundwaters and sediments at depth [2-4], which may trigger the release of arsenic from the solid- to aqueous-phase via reductive dissolution of iron-(hyr)oxide minerals [5]. In a field site in Kandal Province, Cambodia, which is an arsenic-affected area typical to others in the region, there are strong seasonal patterns in groundwater flow direction, which are closely related to monsoonal rains [6] and may contribute to arsenic release in this aquifer. The aim of this study is to explore the implications of the high susceptibility of this aquifer system to seasonal changes on potential ground-surface water interactions. The main objectives are to (i) identify key zones where there are likely ground-surface water interactions, (ii) assess the seasonal impact of such interactions and (iii) quantify the influence of interactions using geochemical parameters (such as As, Fe, NO3, NH4, 14C, 3T/3He, δ18O, δ2H). Identifying the zones, magnitude and seasonal influence of ground-surface water interactions elucidates new information regarding potential locations/pathways of arsenic mobilization and/or transport in affected aquifers and may be important for water management strategies in affected areas. This research is supported by NERC (NE/J023833/1) to DP, BvD and CJB and a NERC PhD studentship (NE/L501591/1) to DM. References: [1] World Health Organization, 2008. [2] Charlet & Polya (2006), Elements, 2, 91-96. [3] Harvey et al. (2002), Science, 298, 1602-1606. [4] Lawson et al. (2013), Env. Sci. Technol. 47, 7085 - 7094. [5] Islam et al. (2004), Nature, 430, 68-71. [6] Benner et al. (2008) Appl. Geochem. 23(11), 3072 - 3087.

  13. Fabrication Localized Surface Plasmon Resonance sensor chip of gold nanoparticles and detection lipase–osmolytes interaction

    Ghodselahi, T., E-mail: [Nano Mabna Iranian Inc., PO Box 1676664116, Tehran (Iran, Islamic Republic of); School of Physics, Institute for Research in Fundamental Sciences, PO Box 19395-5531, Tehran (Iran, Islamic Republic of); Hoornam, S. [Nano Mabna Iranian Inc., PO Box 1676664116, Tehran (Iran, Islamic Republic of); School of Physics, Institute for Research in Fundamental Sciences, PO Box 19395-5531, Tehran (Iran, Islamic Republic of); Department of Science, Central Tehran Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Vesaghi, M.A. [Department of Physics, Sharif University of Technology, PO Box 11365-9161, Tehran (Iran, Islamic Republic of); Ranjbar, B.; Azizi, A. [Department of Biophysics, Tarbiat Modares University, Tehran (Iran, Islamic Republic of); Mobasheri, H. [Laboratory of Membrane Biophysics, Institute of Biochemistry and Biophysics, University of Tehran, PO Box 13145-1384, Tehran (Iran, Islamic Republic of); Biomaterials Research Institute (BRC), University of Tehran, Tehran (Iran, Islamic Republic of)


    Highlights: • We synthesized localized surface plasmon resonance sensor of gold nanoparticles by RF-sputtering and RF-PECVD. • LSPR sensor was characterized by TEM, XPS, AFM. • LSPR sensor was utilized to detect interaction between sorbitol and trehalose, with Pesudomonace Cepacia Lipase (PCL). • Unlike to trehalose, sorbitol interacts with the PCL. • Refractive index of PCL was obtained by Mie theory modeling. - Abstract: Co-deposition of RF-sputtering and RF-PECVD from acetylene gas and Au target were used to prepare sensor chip of gold nanoparticles (Au NPs). Deposition conditions were optimized to reach a Localized Surface Plasmon Resonance (LSPR) sensor chip of Au NPs with particle size less than 10 nm. The RF power was set at 180 W and the initial gas pressure was set at 0.035 mbar. Transmission Electron Microscopy (TEM) images and Atomic Force Microscopy (AFM) data were used to investigate particles size and surface morphology of LSPR sensor chip. The Au and C content of the LSPR sensor chip of Au NPs was obtained from X-ray photoelectron spectroscopy (XPS). The hydrogenated amorphous carbon (a-C:H) thin film was used as intermediate material to immobilize Au NPs on the SiO{sub 2} substrate. The interaction between two types of osmolytes, i.e. sorbitol and trehalose, with Pseudomonas cepacia lipase (PCL) were detected by the prepared LSPR biosensor chip. The detection mechanism is based on LSPR spectroscopy in which the wavelength of absorption peak is sensitive to the refractive index of the environment of the Au NPs. This mechanism eliminates the use of a probe or immobilization of PCL on the Au NPs of LSPR sensor chip. The interaction between PCL and osmolytes can change refractive index of the mixture or solution. We found that unlike to trehalose, sorbitol interacts with the PCL. This interaction increases refractive index of the PCL and sorbitol mixture. Refractive index of PCL in the presence of different concentration of sorbitol was

  14. Bacteria-mineral interactions in soil and their effect on particle surface properties

    Miltner, Anja; Achtenhagen, Jan; Goebel, Marc-Oliver; Bachmann, Jörg; Kästner, Matthias


    Interactions between bacteria or their residues and mineral surfaces play an important role for soil processes and properties. It is well known that bacteria tend to grow attached to surfaces and that they get more hydrophobic when grown under stress conditions. In addition, bacterial and fungal biomass residues have recently been shown to contribute to soil organic matter formation. The attachment of bacteria or their residues to soil minerals can be expected to modify the surface properties of these particles, in particular the wettability. We hypothesize that the extent of the effect depends on the surface properties of the bacteria, which change depending on environmental conditions. As the wettability of soil particles is crucial for the distribution and the availability of water, we investigated the effect of both living cells and bacterial residues (cell envelope fragments and cytosol) on the wettability of model mineral particles in a simplified laboratory system. We grew Pseudomonas putida cells in mineral medium either without (unstressed) or with additional 1.5 M NaCl (osmotically stressed). After 2 h of incubation, the cells were disintegrated by ultrasonic treatment. Different amounts of either intact cells, cell envelope fragments or cytosol (each corresponding to 108, 109, or 1010 cells per gram of mineral) were mixed with quartz sand, quartz silt or kaolinite. The bacteria-mineral associations were air-dried for 2 hours and analyzed for their contact angle. We found that the surfaces of osmotically stressed cells were more hydrophobic than the surfaces of unstressed cells and that the bacteria-mineral associations had higher contact angles than the pure minerals. A rather low surface coverage (~10%) of the mineral surfaces by bacteria was sufficient to increase the contact angle significantly, and the different wettabilities of stressed and unstressed cells were reflected in the contact angles of the bacteria-mineral associations. The increases in

  15. Computational design of protein interactions: designing proteins that neutralize influenza by inhibiting its hemagglutinin surface protein

    Fleishman, Sarel


    Molecular recognition underlies all life processes. Design of interactions not seen in nature is a test of our understanding of molecular recognition and could unlock the vast potential of subtle control over molecular interaction networks, allowing the design of novel diagnostics and therapeutics for basic and applied research. We developed the first general method for designing protein interactions. The method starts by computing a region of high affinity interactions between dismembered amino acid residues and the target surface and then identifying proteins that can harbor these residues. Designs are tested experimentally for binding the target surface and successful ones are affinity matured using yeast cell surface display. Applied to the conserved stem region of influenza hemagglutinin we designed two unrelated proteins that, following affinity maturation, bound hemagglutinin at subnanomolar dissociation constants. Co-crystal structures of hemagglutinin bound to the two designed binders were within 1Angstrom RMSd of their models, validating the accuracy of the design strategy. One of the designed proteins inhibits the conformational changes that underlie hemagglutinin's cell-invasion functions and blocks virus infectivity in cell culture, suggesting that such proteins may in future serve as diagnostics and antivirals against a wide range of pathogenic influenza strains. We have used this method to obtain experimentally validated binders of several other target proteins, demonstrating the generality of the approach. We discuss the combination of modeling and high-throughput characterization of design variants which has been key to the success of this approach, as well as how we have used the data obtained in this project to enhance our understanding of molecular recognition. References: Science 332:816 JMB, in press Protein Sci 20:753

  16. Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine

    Patel, Kinjal D.; Patel, Urmila H.


    Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide (C11H12N4O3S), is investigated by single crystal X-ray diffraction technique. Pair of N-H⋯N and C-H⋯O intermolecular interactions along with π···π interaction are responsible for the stability of the molecular packing of the structure. In order to understand the nature of the interactions and their quantitative contributions towards the crystal packing, the 3D Hirshfeld surface and 2D fingerprint plot analysis are carried out. PIXEL calculations are performed to determine the lattice energies correspond to intermolecular interactions in the crystal structure. Ab initio quantum chemical calculations of sulfamonomethoxine (SMM) have been performed by B3LYP method, using 6-31G** basis set with the help of Schrodinger software. The computed geometrical parameters are in good agreement with the experimental data. The Mulliken charge distribution, calculated using B3LYP method to confirm the presence of electron acceptor and electron donor atoms, responsible for intermolecular hydrogen bond interactions hence the molecular stability.

  17. Characterizing Plexin GTPase Interactions Using Gel Filtration, Surface Plasmon Resonance Spectrometry, and Isothermal Titration Calorimetry.

    Muller-Greven, Jeannine; Kim, SoonJeung; Hota, Prasanta K; Tong, Yufeng; Borthakur, Susmita; Buck, Matthias


    Plexins are unique, as they are the first example of a transmembrane receptor that interacts directly with small GTPases, a family of proteins that are essential for cell motility and proliferation/survival. We and other laboratories have determined the structure of the Rho GTPase-binding domain (RBD) of several plexins and also of the entire intracellular region of plexin-B1. Structures of plexin complexes with Rho GTPases, Rac1 and Rnd1, and a structure with a Ras GTPase, Rap1b, have also been solved. The relationship between plexin-Rho and plexin-Ras interactions is still unclear and in vitro biophysical experiments that characterize the protein interactions of purified components play an important role in advancing our understanding of the molecular mechanisms that underlie the function of plexin. This chapter describes the use of gel filtration (also known as size-exclusion chromatography or SEC), surface plasmon resonance (SPR), and isothermal titration calorimetry (ITC) in studies of plexin-small GTPase interactions with plexin-B1:Rac1 as an example. Together with other assays and manipulations (e.g., by mutagenesis or protein domain truncation/deletion), these in vitro measurements provide an important reference for the role and extent of the interactions.

  18. Modeling multivalent ligand-receptor interactions with steric constraints on configurations of cell surface receptor aggregates

    Monine, Michael [Los Alamos National Laboratory; Posner, Richard [TRANSLATION GENOMICS RESAEARCH INSTITUTE; Savage, Paul [BYU; Faeder, James [UNIV OF PITTSBURGH; Hlavacek, William S [UNM


    Signal transduction generally involves multivalent protein-protein interactions, which can produce various protein complexes and post-translational modifications. The reaction networks that characterize these interactions tend to be so large as to challenge conventional simulation procedures. To address this challenge, a kinetic Monte Carlo (KMC) method has been developed that can take advantage of a model specification in terms of reaction rules for molecular interactions. A set of rules implicitly defines the reactions that can occur as a result of the interactions represented by the rules. With the rule-based KMC method, explicit generation of the underlying chemical reaction network implied by rules is avoided. Here, we apply and extend this method to characterize the interactions of a trivalent ligand with a bivalent cell-surface receptor. This system is also studied experimentally. We consider the following kinetic models: an equivalent-site model, an extension of this model, which takes into account steric constraints on the configurations of receptor aggregates, and finally, a model that accounts for cyclic receptor aggregates. Simulation results for the equivalent-site model are consistent with an equilibrium continuum model. Using these models, we investigate the effects of steric constraints and the formation of cyclic aggregates on the kinetics and equilibria of small and large aggregate formation and the percolation phase transition that occurs in this system.

  19. Surface Plasmon Resonance Studies of the Specific Interactions of Hexamer Peptide Ligands with Human Immunoglobulin G

    Islam, Nafisa

    This study characterizes the human immunoglobulin G (IgG) binding on peptides grafted onto self-assembled monolayers (SAMs) and the binding events are studied primarily using surface plasmon resonance (SPR) technology. The dissertation also seeks to determine the optimum surface preparation and surface chemistry approaches for grafting the peptide so that the sensor surfaces demonstrate enhanced selectivity and sensitivity in both laboratory and industrial settings. Peptide covalent grafting was performed on pure and mixed SAMs, the surfaces were characterized and the peptide densities were quantified. Theoretical models were developed and implemented to describe the binding mechanism of IgG with grafted ligands. Protein A was grafted onto SPR sensors and subsequent IgG binding characteristics were compared side-by-side to those of peptide-IgG binding. It was found that Protein A-based sensors showed much higher selectivities and higher binding capacities than their peptides based counterparts. Oligo(ethylene glycol) alkanethiol-based pure and mixed SAMs were grafted with peptides in order to determine the optimal surface among these, for enhanced selectivity. Among the mixed SAMs formed from different precursor solutions, a surface with peptides grafted onto mixed SAMs formulated from 10% amine-terminated/90% hydroxyl-terminated alkanethiols showed optimum selectivity. Studies were carried out to increase the peptide density via grafting of branched amines onto surfaces. The branched amine-based peptide surfaces displayed improved sensitivities and similar selectivities to the surfaces based on un-branched amine termini. Kinetic analyses were carried out to determine the characteristics of IgG binding to ligands grafted in the abovementioned methods. Kinetic analysis of binding indicated that Protein A-IgG interactions have concentrationdependent affinity properties that could be attributed to the allosteric effects of the interaction. The lack of tertiary

  20. Modeling of peptide adsorption interactions with a poly(lactic acid) surface.

    O'Brien, C P; Stuart, S J; Bruce, D A; Latour, R A


    The biocompatibility of implanted materials and devices is governed by the conformation, orientation, and composition of the layer of proteins that adsorb to the surface of the material immediately upon implantation, so an understanding of this adsorbed protein layer is essential to the rigorous and methodical design of implant materials. In this study, novel molecular dynamics techniques were employed in order to determine the change in free energy for the adsorption of a solvated nine-residue peptide (GGGG-K-GGGG) to a crystalline polylactide surface in an effort to elucidate the fundamental mechanisms that govern protein adsorption. This system, like many others, involves two distinct types of sampling problems: a spatial sampling problem, which arises due to entropic effects creating barriers in the free energy profile, and a conformational sampling problem, which occurs due to barriers in the potential energy landscape. In a two-step process that addresses each sampling problem in turn, the technique of biased replica exchange molecular dynamics was refined and applied in order to overcome these sampling problems and, using the information available at the atomic level of detail afforded by molecular simulation, both quantify and characterize the interactions between the peptide and a relevant biomaterial surface. The results from these simulations predict a fairly strong adsorption response with an adsorption free energy of -2.5 +/- 0.6 kcal/mol (mean +/- 95% confidence interval), with adsorption primarily due to hydrophobic interactions between the nonpolar groups of the peptide and the PLA surface. As part of a larger and ongoing effort involving both simulation and experimental investigations, this work contributes to the goal of transforming the engineering of biomaterials from one dominated by trial-and-error to one which is guided by an atomic-level understanding of the interactions that occur at the tissue-biomaterial interface.

  1. Evaluation of Finite-Rate GasSurface Interaction Models for a Carbon Based Ablator

    Chen, Yih-Kanq; Goekcen, Tahir


    Two sets of finite-rate gas-surface interaction model between air and the carbon surface are studied. The first set is an engineering model with one-way chemical reactions, and the second set is a more detailed model with two-way chemical reactions. These two proposed models intend to cover the carbon surface ablation conditions including the low temperature rate-controlled oxidation, the mid-temperature diffusion-controlled oxidation, and the high temperature sublimation. The prediction of carbon surface recession is achieved by coupling a material thermal response code and a Navier-Stokes flow code. The material thermal response code used in this study is the Two-dimensional Implicit Thermal-response and Ablation Program, which predicts charring material thermal response and shape change on hypersonic space vehicles. The flow code solves the reacting full Navier-Stokes equations using Data Parallel Line Relaxation method. Recession analyses of stagnation tests conducted in NASA Ames Research Center arc-jet facilities with heat fluxes ranging from 45 to 1100 wcm2 are performed and compared with data for model validation. The ablating material used in these arc-jet tests is Phenolic Impregnated Carbon Ablator. Additionally, computational predictions of surface recession and shape change are in good agreement with measurement for arc-jet conditions of Small Probe Reentry Investigation for Thermal Protection System Engineering.

  2. Copper plasmonics and catalysis: role of electron-phonon interactions in dephasing localized surface plasmons.

    Sun, Qi-C; Ding, Yuchen; Goodman, Samuel M; Funke, Hans H; Nagpal, Prashant


    Copper metal can provide an important alternative for the development of efficient, low-cost and low-loss plasmonic nanoparticles, and selective nanocatalysts. However, poor chemical stability and lack of insight into photophysics and plasmon decay mechanisms has impeded study. Here, we use smooth conformal ALD coating on copper nanoparticles to prevent surface oxidation, and study dephasing time for localized surface plasmons on different sized copper nanoparticles. Using dephasing time as a figure of merit, we elucidate the role of electron-electron, electron-phonon, impurity, surface and grain boundary scattering on the decay of localized surface plasmon waves. Using our quantitative analysis and different temperature dependent measurements, we show that electron-phonon interactions dominate over other scattering mechanisms in dephasing plasmon waves. While interband transitions in copper metal contributes substantially to plasmon losses, tuning surface plasmon modes to infrared frequencies leads to a five-fold enhancement in the quality factor. These findings demonstrate that conformal ALD coatings can improve the chemical stability for copper nanoparticles, even at high temperatures (>300 °C) in ambient atmosphere, and nanoscaled copper is a good alternative material for many potential applications in nanophotonics, plasmonics, catalysis and nanoscale electronics.

  3. Interaction of water vapor with clean and oxygen-covered uranium surfaces

    Winer, K.; Colmenares, C. A.; Smith, R. L.; Wooten, F.


    The interaction of water vapor with clean and oxygen-covered high-purity polycrystalline uranium surfaces was studied between 85 and 298 K with thermal desorption spectroscopy (TDS), X-ray photoelectron spectroscopy (XPS), and secondary ion mass spectroscopy (SIMS). Saturation of the uranium surface with oxygen or water vapor produced an asymmetric O1s photoelectron peak that consisted of a main oxide contribution and a small component assigned to strongly chemisorbed oxygen or hydroxyl ions, respectively. Saturation of the clean or oxygen-covered surface with water vapor at 85 K produced multilayer ice that was converted to oxide and adsorbed hydroxyl ions after warming to room temperature. A significant difference in binding energies was observed in the O1s spectra between water vapor adsorption on clean and oxygen-covered surfaces that lends support to the oxygen inhibition of the water vapor-uranium reaction by a surface mechanism. The initial oxidation mechanisms of uranium with oxygen and water vapor are discussed.

  4. Natural and pyrogenic humic acids at goethite and natural oxide surfaces interacting with phosphate.

    Hiemstra, Tjisse; Mia, Shamim; Duhaut, Pierre-Benoît; Molleman, Bastiaan


    Fulvic and humic acids have a large variability in binding to metal (hydr) oxide surfaces and interact differently with oxyanions, as examined here experimentally. Pyrogenic humic acid has been included in our study since it will be released to the environment in the case of large-scale application of biochar, potentially creating Darks Earths or Terra Preta soils. A surface complexation approach has been developed that aims to describe the competitive behavior of natural organic matter (NOM) in soil as well as model systems. Modeling points unexpectedly to a strong change of the molecular conformation of humic acid (HA) with a predominant adsorption in the Stern layer domain at low NOM loading. In soil, mineral oxide surfaces remain efficiently loaded by mineral-protected organic carbon (OC), equivalent with a layer thickness of ≥ ~0.5 nm that represents at least 0.1-1.0% OC, while surface-associated OC may be even three times higher. In natural systems, surface complexation modeling should account for this pervasive NOM coverage. With our charge distribution model for NOM (NOM-CD), the pH-dependent oxyanion competition of the organo-mineral oxide fraction can be described. For pyrogenic HA, a more than 10-fold increase in dissolved phosphate is predicted at long-term applications of biochar or black carbon.

  5. Interactions on external MOF surfaces: desorption of water and ethanol from CuBDC nanosheets.

    Elder, Alexander C; Aleksandrov, Alexandr B; Nair, Sankar; Orlando, Thomas M


    The external surfaces of metal-organic framework (MOF) materials are difficult to experimentally isolate due to the high porosities of these materials. MOF surface surrogates in the form of copper benzenedicarboxylate (CuBDC) nanosheets were synthesized using a bottom-up approach and the surface interactions of water and ethanol were investigated by temperature programmed desorption (TPD). A method of analysis of diffusion-influenced TPD was developed to measure the kinetic desorption properties of these porous materials. This approach also allows the extraction of diffusion coefficients from TPD data. Water desorbs from CuBDC nanosheets with activation energies of 44±2 kJ/mol at edge sites and 58 ± 1 kJ/mol at internal and surface sites. Ethanol desorbs with activation energies of 58 ± 1 kJ/mol at internal sites and 66 ± 0.4 kJ/mol at external surface sites. Co-adsorption of water and ethanol was also investigated. The presence of ethanol was found to inhibit the desorption of water that results in a water desorption process with an activation energy of 68 ± 0.7.

  6. A study of interaction between surface water and groundwater using environmental isotope in Huaisha River basin

    SONG Xianfang; LIU Xiangchao; XIA Jun; YU Jingjie; TANG Changyuan


    The surface water and groundwater are important components of water cycle,and the interaction between surface water and groundwater is the important part in water cycle research.As the effective tracers in water cycle research,environmental isotope and hydrochemistry can reveal the interrelationships between surface water and groundwater effectively.The study area is the Huaisha River basin,which is located in Huairou district,Beijing.The field surveying and sampling for spring,river and well water were finished in 2002 and 2003.The hydrogen and oxygen isotopes and water quality were measured at the laboratory.The spatial characteristics in isotope and evolution of water quality along river lines at the different area were analyzed.The altitude effect of oxygen isotope in springs was revealed,and then using this equation,theory foundation for deducing recharge source of spring was estimated.By applying the mass balance method,the annual mean groundwater recharge rate at the catchment was estimated.Based on the groundwater recharge analysis,combining the hydrogeological condition analysis,and comparing the rainfall-runoff coefficients from the 1960s to 1990s in the Huaisha River basin and those in the Chaobai River basin,part of the runoff in the Huaisha River basin is recharged outside of this basin,in other words,this basin is an un-enclosed basin.On the basis of synthetically analyses,combining the compositions of hydrogen and oxygen isotopes and hydrochemistry,geomorphology,geology,and watershed systems characteristics,the relative contributions between surface water and groundwater flow at the different areas at the catchments were evaluated,and the interaction between surface water and groundwater was revealed lastly.

  7. Understanding Groundwater-Surface Water Interactions Using a Paired Tracer Approach in Alberta's Rocky Mountains

    Spencer, S. A.; Silins, U.; Anderson, A.; Collins, A.; Williams, C.


    The eastern slopes of the Rocky Mountains produce the majority of Alberta's surface water supply. While land disturbance affects hydrologic processes governing runoff and water quality, groundwater-surface water interactions may be an important component of catchment resistance to hydrological change. The objectives of this study were to describe reach and sub-catchment coupling of groundwater and surface water processes and to characterize the role of groundwater contribution to surface discharge across spatial and temporal scales. This research is part of Phase II of the Southern Rockies Watershed Project investigating the hydrological effects of three forest harvest treatments (clear-cutting with retention, strip cutting, and partial-cutting) in the front-range Rocky Mountains in the Crowsnest Pass, Alberta. Six nested hydrometric stations in Star Creek (10.4 km2) were used to collect pre-disturbance stream discharge and water quality data (2009-2014). Instantaneous differential streamflow gauging was conducted on reaches ~700 m in length to define stream reaches that were gaining or losing water. Constant rate tracer injection was conducted on gaining reaches to further refine regions of groundwater inputs during high flows, the recession limb of the annual hydrograph, and summer baseflows. Despite being a snow-dominated catchment, groundwater is a major contributor to annual streamflow (60 - 70 %). In general, locations of gaining and losing reaches were consistent across spatial and temporal scales of investigation. A strong losing reach in one sub-basin was observed where underflow may be responsible for the loss of streamflow along this section of the stream. However, strong groundwater upwelling was also observed in a reach lower in the catchment likely due to a "pinch-point" in topographic relief. Spatial and temporal variations in groundwater-surface water interactions are likely important factors in hydrologic resistance to land disturbance.

  8. A study of interaction between surface water and groundwater using environmental isotope in Huaisha River basin

    SONG; Xianfang; LIU; Xiangchao; XIA; Jun; YU; Jingjie; TANG; Changyuan


    The surface water and groundwater are important components of water cycle,and the interaction between surface water and groundwater is the important part in water cycle research.As the effective tracers in water cycle research,environmental isotope and hydrochemistry can reveal the interrelationships between surface water and groundwater effectively.The study area is the Huaisha River basin,which is located in Huairou district,Beijing.The field surveying and sampling for spring,river and well water were finished in 2002 and 2003.The hydrogen and oxygen isotopes and water quality were measured at the laboratory.The spatial characteristics in isotope and evolution of water quality along river lines at the different area were analyzed.The altitude effect of oxygen isotope in springs was revealed,and then using this equation,theory foundation for deducing recharge source of spring was estimated.By applying the mass balance method,the annual mean groundwater recharge rate at the catchment was estimated.Based on the groundwater recharge analysis,combining the hydrogeological condition analysis,and comparing the rainfall-runoff coefficients from the 1960s to 1990s in the Huaisha River basin and those in the Chaobai River basin,part of the runoff in the Huaisha River basin is recharged outside of this basin,in other words,this basin is an un-enclosed basin.On the basis of synthetically analyses,combining the compositions of hydrogen and oxygen isotopes and hydrochemistry,geomorphology,geology,and watershed systems characteristics,the relative contributions between surface water and groundwater flow at the different areas at the catchments were evaluated,and the interaction between surface water and groundwater was revealed lastly.

  9. Quantitation of interaction of lipids with polymer surfaces in cell culture.

    Altaras, Gina M; Eklund, Carrie; Ranucci, Colette; Maheshwari, Gargi


    As cell culture medium development efforts have progressed towards leaner, serum-free, and chemically defined formulations, it has become increasingly important to ensure that the appropriate concentrations of all nutrients are maintained and delivered at point of use. In light of concurrent efforts to progress to disposable polymeric storage and culture platforms, the characterization and control of medium component interactions with container surfaces can be a key issue in ensuring consistent delivery of these medium formulations. These studies characterize the interactions of lipids with culture surfaces typically encountered in the bioprocess industry using model systems. The extent and kinetics of lipid association with polymeric surfaces were determined using radio-labeled linoleic acid and cholesterol. The effect of methyl-beta-cyclodextrin, a component commonly used to solubilize lipids in culture media, on association kinetics was also examined. In addition, loss of lipids across a sterilizing membrane filter was quantified. We find that there is potential for significant loss of hydrophobic components due to non-specific binding to surfaces at timescales relevant to a typical cell culture process. The extent of loss is dependent on the nature of the hydrophobic component as well as the type of surface. These studies highlight the potential of the extracellular environment to modify medium composition and also emphasize the importance of medium formulation strategies, including those used in the delivery of hydrophobic components. It is noted, however, that the level of loss is very dependent on the specific system including the composition of the culture medium used. (c) 2006 Wiley Periodicals, Inc.




    Full Text Available In this research, the surface roughness affecting the pressure drop in a pipe used as the steam generator of a PWR was studied. Based on the CFD (Computational Fluid Dynamics technique using a commercial code named ANSYS-FLUENT, a straight pipe was modeled to obtain the Darcy frictional coefficient, changed with a range of various surface roughness ratios as well as Reynolds numbers. The result is validated by the comparison with a Moody chart to set the appropriate size of grids at the wall for the correct consideration of surface roughness. The pressure drop in a full-scale U-shaped pipe is measured with the same code, correlated with the surface roughness ratio. In the next stage, we studied a reduced scale model of a U-shaped heat pipe with experiment and analysis of the investigation into fluid-structure interaction (FSI. The material of the pipe was cut from the real heat pipe of a material named Inconel 690 alloy, now used in steam generators. The accelerations at the fixed stations on the outer surface of the pipe model are measured in the series of time history, and Fourier transformed to the frequency domain. The natural frequency of three leading modes were traced from the FFT data, and compared with the result of a numerical analysis for unsteady, incompressible flow. The corresponding mode shapes and maximum displacement are obtained numerically from the FSI simulation with the coupling of the commercial codes, ANSYS-FLUENT and TRANSIENT_STRUCTURAL. The primary frequencies for the model system consist of three parts: structural vibration, BPF(blade pass frequency of pump, and fluid-structure interaction.

  11. Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfaces.

    Belzunces, Bastien; Hoyau, Sophie; Benoit, Magali; Tarrat, Nathalie; Bessac, Fabienne


    Atrazine, a pesticide belonging to the s-triazine family, is one of the most employed pesticides. Due to its negative impact on the environment, it has been forbidden within the European Union since 2004 but remains abundant in soils. For these reasons, its behavior in soils and water at the atomic scale is of great interest. In this article, we have investigated, using DFT, the adsorption of atrazine onto two different clay surfaces: a pyrophyllite clay and an Mg-substituted clay named montmorillonite, with Ca(2+) compensating cations on its surface. The calculations show that the atrazine molecule is physisorbed on the pyrophyllite surface, evidencing the necessity to use dispersion-corrected computational methods. The adsorption energies of atrazine on montmorillonite are two to three times larger than on pyrophyllite, depending on the adsorption pattern. The computed adsorption energy is of about -30 kcal mol(-1) for the two most stable montmorillonite-atrazine studied isomers. For these complexes, the large adsorption energy is related to the strong interaction between the chlorine atom of the atrazine molecule and one of the Ca(2+) compensating cations of the clay surface. The structural modifications induced by the adsorption are localized: for the surface, close to substitutions and particularly below the Ca(2+) cations; in the molecule, around the chlorine atom when Ca(2+) interacts strongly with this basic site in a monodentate mode. This study shows the important role of the alkaline earth cations on the adsorption of atrazine on clays, suggesting that the atrazine pesticide retention will be significant in Ca(2+) -montmorillonite clays. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.


    O.G. Volkova


    Full Text Available Introduction. The nature of the interaction of high-working surfaces of the electrical contact uniquely affects their performance. By the failure of the contacts in the main drive processes resulting from complex destructive factors affecting their performance. However, not all processes are studied in detail and give in modeling. The purpose of the paper is to show the possibility of using the method of holographic interferometry to estimate the plastic deformation in the zone of contact interaction. One of the significant factors affecting the work of the contact pair is the compressive force of the contact surfaces. Compression discontinuous contact is directly connected with the processes of elastic and plastic deformation of the contact material, which is particularly evident in the contact details of the powder or composite materials. The paper focuses on the plastic deformation of the surface layers of discontinuous contact in circuit, it is believed that it is directly related to the mechanism of conductivity of contacts. As shown, a significant effect on the deformation of the contact surfaces and renders the working environment, in particular transformer oil. Methodology. Assessing the impact of compression forces on the deformation of the contact surface was conducted experimentally using the method of holographic interferometry. Results. Experimental studies, which indicated that the compact and powder materials plastic deformation in and around the area microcontacts simplistically stated that requires experimental verification. A method for evaluating the state of stress, which affects the formation and destruction of the local contact spots. Practical value. Using the experimental method of determining the movement of the contact region allows you to optimize discontinuous contacts from composite and powder materials.

  13. Statistical model of rough surface contact accounting for size-dependent plasticity and asperity interaction

    Song, H.; Vakis, A. I.; Liu, X.; Van der Giessen, E.


    The work by Greenwood and Williamson (GW) has initiated a simple but effective method of contact mechanics: statistical modeling based on the mechanical response of a single asperity. Two main assumptions of the original GW model are that the asperity response is purely elastic and that there is no interaction between asperities. However, as asperities lie on a continuous substrate, the deformation of one asperity will change the height of all other asperities through deformation of the substrate and will thus influence subsequent contact evolution. Moreover, a high asperity contact pressure will result in plasticity, which below tens of microns is size dependent, with smaller being harder. In this paper, the asperity interaction effect is taken into account through substrate deformation, while a size-dependent plasticity model is adopted for individual asperities. The intrinsic length in the strain gradient plasticity (SGP) theory is obtained by fitting to two-dimensional discrete dislocation plasticity simulations of the flattening of a single asperity. By utilizing the single asperity response in three dimensions and taking asperity interaction into account, a statistical calculation of rough surface contact is performed. The effectiveness of the statistical model is addressed by comparison with full-detail finite element simulations of rough surface contact using SGP. Throughout the paper, our focus is on the difference of contact predictions based on size-dependent plasticity as compared to conventional size-independent plasticity.

  14. Achieving atomistic control in materials processing by plasma-surface interactions

    Chang, Jeffrey; Chang, Jane P.


    The continuous down-scaling of electronic devices and the introduction of functionally improved novel materials require a greater atomic level controllability in the synthesis and patterning of thin film materials, especially with regards to deposition uniformity and conformality as well as etching selectivity and anisotropy. The richness of plasma chemistry and the corresponding plasma-surface interactions provide the much needed processing flexibility and efficacy. To achieve the integration of the novel materials into devices, plasma-enhanced atomic layer processing techniques are emerging as the enabling factors to obtain atomic scale control of complex materials and nanostructures. This review focuses on an overview of the role of respective plasma species involved in plasma-surface interactions, addressing their respective and synergistic effects, which is followed by two distinct applications: plasma-enhanced atomic layer deposition (ALD) and atomic layer etching (ALE). For plasma-enhanced ALD, this review emphasizes the use of plasma chemistry to enable alternative pathways to synthesize complex materials at low temperatures and the challenges associated with deposition conformality. For plasma enabled ALE processes, the review focuses on the surface-specific chemical reactions needed to achieve desirable selectivity and anisotropy.

  15. Brown spider venom toxins interact with cell surface and are endocytosed by rabbit endothelial cells.

    Nowatzki, Jenifer; de Sene, Reginaldo Vieira; Paludo, Katia Sabrina; Veiga, Silvio Sanches; Oliver, Constance; Jamur, Maria Célia; Nader, Helena Bonciani; Trindade, Edvaldo S; Franco, Célia Regina C


    Bites from the Loxosceles genus (brown spiders) cause severe clinical symptoms, including dermonecrotic injury, hemorrhage, hemolysis, platelet aggregation and renal failure. Histological findings of dermonecrotic lesions in animals exposed to Loxosceles intermedia venom show numerous vascular alterations. Study of the hemorrhagic consequences of the venom in endothelial cells has demonstrated that the degeneration of blood vessels results not only from degradation of the extracellular matrix molecule or massive leukocyte infiltration, but also from a direct and primary activity of the venom on endothelial cells. Exposure of an endothelial cell line in vitro to L. intermedia venom induce morphological alterations, such as cell retraction and disadhesion to the extracellular matrix. The aim of the present study was to investigate the interaction between the venom toxins and the endothelial cell surface and their possible internalization, in order to illuminate the information about the deleterious effect triggered by venom. After treating endothelial cells with venom toxins, we observed that the venom interacts with cell surface. Venom treatment also can cause a reduction of cell surface glycoconjugates. When cells were permeabilized, it was possible to verify that some venom toxins were internalized by the endothelial cells. The venom internalization involves endocytic vesicles and the venom was detected in the lysosomes. However, no damage to lysosomal integrity was observed, suggesting that the cytotoxic effect evoked by L. intermedia venom on endothelial cells is not mediated by venom internalization.

  16. π-Donors microstructuring on surface of polymer film by their noncovalent interactions with iodine

    Traven, Valerii F., E-mail: [Mendeleev University of Chemical Technology, Moscow 125047, Miusskaya sq., 9 (Russian Federation); Ivanov, Ivan V.; Dolotov, Sergei M. [Mendeleev University of Chemical Technology, Moscow 125047, Miusskaya sq., 9 (Russian Federation); Veciana, Jaume Miro; Lebedev, Victor S. [Institut de Ciencia de Materials de Barcelona–CSIC, Campus de la UAB, 08193, Bellaterra (Spain); Shulga, Yurii M.; Khasanov, Salavat S. [Institute of Problems of Chemical Physics, Russian Academy of Sciences, Acad. N.N. Semenov Prosp., 1, Chernogolovka, 142432 (Russian Federation); Medvedev, Michael G. [A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow 119991, Vavilova str., 28 (Russian Federation); Laukhina, Elena E. [The Biomedical Research Networking Center in Bioengineering, Biomaterials and Nanomedicine, ICMAB-CSIC, Bellaterra, 08193 (Spain)


    Noncovalent (charge transfer) interaction between perylene and iodine in polycarbonate film provides formation of microstructured perylene layer on the polymer surface upon exposure of polymer film which contains dissolved perylene to solvent + iodine vapors. The prepared bilayer film possesses a sensing effect to iodine vapors which can be observed by both fluorescence and electrical conductivity changes. Similar bilayer films have been prepared also with anthracene and phenothiazine as π-donors with use of different polymer matrixes. Interaction of iodine with polycyclic aromatic hydrocarbons (PAH) has also been studied by the M06-2x DFT calculations for better understanding of phenomenon of π-donors microstructuring on surface of polymer film. - Highlights: • Preparation of bilayer polymer films with π-donors on surface for the first time. • π-Donor phase purity is confirmed by XRD, IR spectroscopy, SEM. • Perylene bilayer polymer films possess fluorescence. • Perylene bilayer polymer films loss fluorescence under iodine vapors. • Perylene bilayer polymer films possess electrical conductivity when treated by iodine vapors.

  17. Surface charge-specific interactions between polymer nanoparticles and ABC transporters in Caco-2 cells

    Bhattacharjee, Sourav, E-mail: [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Opstal, Edward J. van; Alink, Gerrit M. [Wageningen University, Division of Toxicology (Netherlands); Marcelis, Antonius T. M.; Zuilhof, Han [Wageningen University, Laboratory of Organic Chemistry (Netherlands); Rietjens, Ivonne M. C. M. [Wageningen University, Division of Toxicology (Netherlands)


    The surface charge-dependent transport of polymeric nanoparticles (PNPs) across Caco-2 monolayers grown on transwell culture systems as an in vitro model for intestinal transport was tested. The transport of well-characterized, monodisperse, and fluorescent tri-block copolymer nanoparticles (TCNPs/size {approx}45 nm) and polystyrene nanoparticles (PSNPs/size {approx}50 nm), with different surface charges (positive and negative), was quantified. The positive PNPs showed a higher intracellular uptake and flux across the Caco-2 monolayers than the negative PNPs. Multidrug resistance/P-glycoprotein (MDR1/P-gp), a specific ATP-binding cassette (ABC) transporter, was found to play a major role in the cellular efflux of positive PNPs, whereas the multidrug resistance protein 1 took part in the efflux of negative PNPs from Caco-2 cells. The positive PNPs also caused an increased cellular uptake and apical to basolateral transport of the carcinogen PhIP across the Caco-2 monolayer. The flavonoid quercetin, which is known to interact with ABC transporters, promoted the intracellular uptake of different PNPs and interfered with the normal distribution patterns of PNPs in the transwell system. These results indicate that PNPs display surface charge-specific interactions with ABC transporters and can even affect the bioavailability of toxic food-borne compounds (like pro-carcinogens).

  18. Spontaneous surface self-assembly in protein-surfactant mixtures: interactions between hydrophobin and ethoxylated polysorbate surfactants.

    Tucker, Ian M; Petkov, Jordan T; Penfold, Jeffrey; Thomas, Robert K; Li, Peixun; Cox, Andrew R; Hedges, Nick; Webster, John R P


    The synergistic interactions between certain ethoxylated polysorbate nonionic surfactants and the protein hydrophobin result in spontaneous self-assembly at the air-water interface to form layered surface structures. The surface structures are characterized using neutron reflectivity. The formation of the layered surface structures is promoted by the hydrophobic interaction between the polysorbate alkyl chain and the hydrophobic patch on the surface of the globular hydrophobin and the interaction between the ethoxylated sorbitan headgroup and hydrophilic regions of the protein. The range of the ethoxylated polysorbate concentrations over which the surface ordering occurs is a maximum for the more hydrophobic surfactant polyoxyethylene(8) sorbitan monostearate. The structures at the air-water interface are accompanied by a profound change in the wetting properties of the solution on hydrophobic substrates. In the absence of the polysorbate surfactant, hydrophobin wets a hydrophobic surface, whereas the hydrophobin/ethoxylated polysorbate mixtures where multilayer formation occurs result in a significant dewetting of hydrophobic surfaces. The spontaneous surface self-assembly for hydrophobin/ethoxylated polysorbate surfactant mixtures and the changes in surface wetting properties provide a different insight into protein-surfactant interactions and potential for manipulating surface and interfacial properties and protein surface behavior.

  19. Role of the bottom sediments immediately beneath the lake water-groundwater interface in the transport and removal of cyanobacteria, cyanophage, and dissolved organic carbon during natural lake-bank filtration at a kettle pond subject to harmful algal blooms

    Harvey, R. W.; Metge, D. W.; LeBlanc, D. R.; Underwood, J. C.; Aiken, G.; McCobb, T. D.; Jasperse, J.


    Bank filtration has proven to be a sustainable, cost-effective method of removing cyanobacteria and their harmful toxins from surface water during filtration through bottom and aquifer sediments. The biologically active layer of sediments immediately beneath the sediment-water interface (colmation layer) is believed to be particularly important in this process. An in situ experiment was conducted that involved assessing the transport behaviors of bromide (conservative tracer), Synechococcus sp. IU625 (cyanobacterium, 2.6 ± 0.2 µm), AS-1 (tailed cyanophages, 110 nm long), MS2 (coliphages, 26 nm diameter), and carboxylate-modified microspheres (1.7 µm diameter) introduced to the colmation layer using a bag-and-barrel (Lee-type) seepage meter. The constituents were monitored as they advected through the colmation layer and underlying aquifer sediments at Ashumet Pond in Cape Cod, MA, a mesotrophic kettle pond that recharges a portion of a sole-source, drinking water aquifer. Because the pond DOC includes the various cyanotoxins produced during harmful algal bloom senescence, the DOC and aforementioned colloids were tracked concomitantly. The tracer test constituents were monitored as they advected across the pond water-groundwater interface and through the underlying aquifer sediments under natural-gradient conditions past push-points samplers placed at ~30-cm intervals along a 1.2-m-long, diagonally downward flow path. More than 99% of the microspheres, IU625, MS2, AS-1, and ~42% of the pond DOC were removed in the colmation layer (upper 25 cm of poorly sorted bottom sediments) at two test locations characterized by dissimilar seepage rates (1.7 vs. 0.26 m d-1). Retention profiles in recovered core material indicated that >82% of the attached IU625 were in the top 3 cm of bottom sediments. The colmation layer was also responsible for rapid changes in the character of the DOC and was more effective (by 3 orders of magnitude) at removing microspheres than was the

  20. Evaluation of the interactions between polymeric chains and surfaces with different structures performed by an atomic force microscope

    Oréfice Rodrigo Lambert


    Full Text Available Interactions between polymers and inorganic surfaces are present in a series of phenomena involving processes such as coagulation and deffloculation of ceramic powder and adsorption of organic macromolecules on the surface of implants, among others. In this work, Atomic Force Microscopy (AFM was modified to allow the evaluation of interactions between polymeric chains and inorganic surfaces (silica with different structures. Polymers (sulfonated polysulfone were grafted onto AFM cantilevers. AFM force-distance curves were obtained for this modified tip against a series of substrates produced by depositing silica films on silicon wafers. The structure of the silica layer was modified by employing heat treatments at different temperatures. The results showed that the interactions between polymer and surfaces are dependent on the structure of the surfaces. Penetration of the polymeric chains can occur through a soft gel layer (substrates treated at low temperature, 110 °C. For surfaces with dense silica layers, the results showed that not only the concentration of hydroxy groups but also their spatial distribution along the surfaces are important in defining the magnitude of interactions between polymers and surfaces. A model involving a molecular recognition process, in which interactions are maximized for inorganic surfaces with structures that can match the chemical architecture of the polymer, was then used to explain the obtained results.

  1. Modeling the interaction Between Ethylene Diamine and Water Films on the Surface of a Carbon Nanotube

    Jaffe, Richard L.; Walther, Jens H.; Zimmerli, Urs; Koumoutsakos, Petros


    It has been observed that a carbon nanotube (CNT) AFM tip coated with ethylene diamine (EDA) penetrates the liquid water-air interface more easily than an uncoated nanotube tip. The EDA coating remains intact through repeated cycles of dipping and removal. In order to understand the physical basis for this observation, we use ab initio quantum chemistry calculations to study the EDA-CNT-water interaction and to parameterize a force field describing this system. Molecular dynamics (MD) simulations are carried out for EDA-water mixtures and an EDA-coated carbon nanotube immmed in water. These simulations are similar to our earlier MD study that characterized the CNT-water interface. The attractive CNT-EDA and CNT-water interactions arise primarily from van der Waals forces, and the EDA-EDA, EDA-water and water-water interactions are mainly due to hydrogen bond formation. The binding energ of single EDA molecule to the nanotube is nearly three times larger than the corresponding value found for water (4.3 versus 1.5 kcal mol, respectively). The EDA molecules readily stick to and diffuse along the CNT surface. As a resulf mixing of the EDA and water films does not occur on the timescale of the MD simulations. The EDA film reduces the hydrophobicity of the nanotube surface and acts like a prototypical surfactant in stabilizing the suspension of carbon nanotubes in water. For this presentation, we use the MD simulations to determine how the presence of the carbon nanotube surface perturbs the properties of EDA-water mixtures.

  2. The surface interactions of a near-neutral carbon nanoparticle tracer with calcite

    Li, Yan Vivian


    A new class of nearly charge-neutral carbon-cored nanoparticle tracers are remarkably non-interactive with solid surfaces and could provide a valuable baseline for diverse hydrological and environmental studies of subsurface flow and particle transport. We investigate the causes of inertness by studying the interactions with calcite of a nanoparticle of this class synthesized from malic acid and ethanolamine (M-dots) dispersed in brine (NaCl, CaCl2, and MgCl2) solutions. None of the M-dots are retained in calcite sand-packed columns when dispersed in DI water. Dispersed in the NaCl and mixed brine solutions, 5.6 % of and 7.3 % of the M-dots are initially retained, but 65 and 13 % of these retained particles are subsequently released when the column is flushed with DI water. When dispersed in the CaCl2 and MgCl2 solutions, 65 and 54 % of the M-dots are initially retained, and 28 and 26 % subsequently released in the DI water flush. The M-dots have a small negative zeta potential in all solutions, but the calcite zeta potential changes from strongly negative to strongly positive across the solution series, and the particle retention tracks this change. Derjaguin–Landau–Verwey–Overbeek (DLVO) modeling of the force between a calcite probe and an M-dot coated surface shows that hydration forces repel the particles in the DI water, NaCl, and mixed solutions, but not in the CaCl2 and MgCl2 solutions. These results show that near-zero charge and strongly hydrophilic decoration are the causes of the remarkable inertness of carbon-cored nanoparticles, and also suggest that nanoparticles could be useful in solute-surface interaction studies.

  3. Underexpanded Supersonic Plume Surface Interactions: Applications for Spacecraft Landings on Planetary Bodies

    Mehta, M.; Sengupta, A.; Renno, N. O.; Norman, J. W.; Gulick, D. S.


    Numerical and experimental investigations of both far-field and near-field supersonic steady jet interactions with a flat surface at various atmospheric pressures are presented in this paper. These studies were done in assessing the landing hazards of both the NASA Mars Science Laboratory and Phoenix Mars spacecrafts. Temporal and spatial ground pressure measurements in conjunction with numerical solutions at altitudes of approx.35 nozzle exit diameters and jet expansion ratios (e) between 0.02 and 100 are used. Data from steady nitrogen jets are compared to both pulsed jets and rocket exhaust plumes at Mach approx.5. Due to engine cycling, overpressures and the plate shock dynamics are different between pulsed and steady supersonic impinging jets. In contrast to highly over-expanded (e plumes, results show that there is a relative ground pressure load maximum for moderately underexpanded (e approx.2-5) jets which demonstrate a long collimated plume shock structure. For plumes with e much >5 (lunar atmospheric regime), the ground pressure is minimal due to the development of a highly expansive shock structure. We show this is dependent on the stability of the plate shock, the length of the supersonic core and plume decay due to shear layer instability which are all a function of the jet expansion ratio. Asymmetry and large gradients in the spatial ground pressure profile and large transient overpressures are predominantly linked to the dynamics of the plate shock. More importantly, this study shows that thruster plumes exhausting into martian environments possess the largest surface pressure loads and can occur at high spacecraft altitudes in contrast to the jet interactions at terrestrial and lunar atmospheres. Theoretical and analytical results also show that subscale supersonic cold gas jets adequately simulate the flow field and loads due to rocket plume impingement provided important scaling parameters are in agreement. These studies indicate the critical

  4. The self-interaction of a fluid interface, the wavevector dependent surface tension and wedge filling

    Parry, Andrew O.; Rascón, Carlos


    We argue that whenever an interface, separating bulk fluid phases, adopts a non-planar configuration (induced by a confining geometry or thermal fluctuations, say), the energy cost of it will contain a non-local self-interaction term. For systems with short-ranged forces and Ising symmetry, we determine the self-interaction by integrating out bulk-like degrees of freedom from a more microscopic Landau-Ginzburg-Wilson model. The self-interaction can be written in a simple diagrammatic form involving integrals over effective two-body forces acting at the interface and consistently accounts for a number of known features of the microscopic model, including the wavevector dependence of the surface tension describing the fluctuations of a near planar interface. When applied to wedge filling transitions, the self-interaction describes the attraction between the wetting films on either side of the wedge. We show that, for sufficiently acute wedges, this can alter the order of the filling phase transition.

  5. The self-interaction of a fluid interface, the wavevector dependent surface tension and wedge filling

    Parry, Andrew O [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Rascon, Carlos [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes, Madrid (Spain)


    We argue that whenever an interface, separating bulk fluid phases, adopts a non-planar configuration (induced by a confining geometry or thermal fluctuations, say), the energy cost of it will contain a non-local self-interaction term. For systems with short-ranged forces and Ising symmetry, we determine the self-interaction by integrating out bulk-like degrees of freedom from a more microscopic Landau-Ginzburg-Wilson model. The self-interaction can be written in a simple diagrammatic form involving integrals over effective two-body forces acting at the interface and consistently accounts for a number of known features of the microscopic model, including the wavevector dependence of the surface tension describing the fluctuations of a near planar interface. When applied to wedge filling transitions, the self-interaction describes the attraction between the wetting films on either side of the wedge. We show that, for sufficiently acute wedges, this can alter the order of the filling phase transition.

  6. The self-interaction of a fluid interface, the wavevector dependent surface tension and wedge filling.

    Parry, Andrew O; Rascón, Carlos


    We argue that whenever an interface, separating bulk fluid phases, adopts a non-planar configuration (induced by a confining geometry or thermal fluctuations, say), the energy cost of it will contain a non-local self-interaction term. For systems with short-ranged forces and Ising symmetry, we determine the self-interaction by integrating out bulk-like degrees of freedom from a more microscopic Landau-Ginzburg-Wilson model. The self-interaction can be written in a simple diagrammatic form involving integrals over effective two-body forces acting at the interface and consistently accounts for a number of known features of the microscopic model, including the wavevector dependence of the surface tension describing the fluctuations of a near planar interface. When applied to wedge filling transitions, the self-interaction describes the attraction between the wetting films on either side of the wedge. We show that, for sufficiently acute wedges, this can alter the order of the filling phase transition.

  7. Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions.

    Zvejnieks, G; Kuzovkov, V N


    The standard Lotka-type model, which was introduced for the first time by Mai et al. [J. Phys. A 30, 4171 (1997)] for a simplified description of autocatalytic surface reactions, is generalized here for a case of mobile and energetically interacting reactants. The mathematical formalism is proposed for determining the dependence of transition rates on the interaction energy (and temperature) for the general mathematical model, and the Lotka-type model, in particular. By means of Monte Carlo computer simulations, we have studied the impact of diffusion (with and without energetic interactions between reactants) on oscillatory properties of the A+B-->2B reaction. The diffusion leads to a desynchronization of oscillations and a subsequent decrease of oscillation amplitude. The energetic interaction between reactants has a dual effect depending on the type of mobile reactants. In the limiting case of mobile reactants B the repulsion results in a decrease of amplitudes. However, these amplitudes increase if reactants A are mobile and repulse each other. A simplified interpretation of the obtained results is given.

  8. X-ray Emission Induced by Interaction of Highly Charged Ions with Solid Surface

    ZhaoYongtao; XiaoGuoqing; ZhangXiaoan; YangZhihu; ChenXimeng; ZhangYanping


    The X-rays with energy from 1 keV to 60 keV in the interaction of highly charged ions (HCI) with a variety of solid surfaces were investigated at the research platform for atomic physics with the electron cyclone resonance (ECR) ion resource at IMP. We altered the projectile kinetic energy from 150 keV to about 400 keV. The X-ray excited by the projectile with the surface is shown in Fig.l, and a threshold of the projectile kinetic energy for this excitation is observed. Combining the colliding theory of classic electrodynamics with the concept of quantized orbits, we crudely give this threshold energy Tm as follows,

  9. Controlling Nanocrystal Superlattice Symmetry and Shape-Anisotropic Interactions through Variable Ligand Surface Coverage

    Choi, Joshua J.


    The assembly of colloidal nanocrystals (NCs) into superstructures with long-range translational and orientational order is sensitive to the molecular interactions between ligands bound to the NC surface. We illustrate how ligand coverage on colloidal PbS NCs can be exploited as a tunable parameter to direct the self-assembly of superlattices with predefined symmetry. We show that PbS NCs with dense ligand coverage assemble into face-centered cubic (fcc) superlattices whereas NCs with sparse ligand coverage assemble into body-centered cubic (bcc) superlattices which also exhibit orientational ordering of NCs in their lattice sites. Surface chemistry characterization combined with density functional theory calculations suggest that the loss of ligands occurs preferentially on {100} than on reconstructed {111} NC facets. The resulting anisotropic ligand distribution amplifies the role of NC shape in the assembly and leads to the formation of superlattices with translational and orientational order. © 2011 American Chemical Society.

  10. Surface interactions and fouling properties of Micrococcus luteus with microfiltration membranes.

    Feng, Lei; Li, Xiufen; Song, Ping; Du, Guocheng; Chen, Jian


    This study was conducted to investigate microbial adhesion of Micrococcus luteus to polypropylene (PP) and polyvinylidene fluoride (PVDF) membranes in relation to the variation of the interfacial energies in the membrane-bacteria systems, for revealing effects of short-range surface interactions on filtration behavior. Both the membranes and M. luteus showed typical strong electron donors and hydrophilic properties. The AB component was dominant in the interfacial energies of the two membrane-bacteria systems. M. luteus presented larger negative U(mlb)(XDLVO) to the PP membrane than to the PVDF membrane. The adhesion experiments also proved that M. luteus had higher adhesion percentage to the PP membrane. This study demonstrated that the adhesion potentials of M. luteus to the PP and PVDF membranes might be explained in terms of bacterium, membrane, and intervening medium surface properties, which are mainly determined by the interfacial energies in the systems according to the XDLVO theory.

  11. Utilization of hybrid plasmonic modes to investigate surface interactions between nanocubes and polymer substrates

    Bushell, Michael; Bottomley, Adam; Ianoul, Anatoli


    Silver nanocube monolayers deposited on polymer films were heated past the glass transition temperature of the polymer. Surface interactions between the cubes and substrate dictate the depth and rate of incorporation into the polymer. Silver nanocubes support hybrid plasmonic modes that are spatially separated when there is anisotropy in the local refractive index. Using this measure, it becomes possible to monitor the position of the cubes relative to the surface and tune spectral features in the visible spectrum. These spatially resolved plasmonic modes were used to probe the local glass transition temperature of polystyrene (PS), polymethylmethacrylate (PMMA) and polyvinyl chloride (PVC), the glass transition temperature of PS, PMMA, PVC were 103 ± 2, 122 ± 12, 81 ± 2 °C, respectively.

  12. Atomistic interactions of clusters on surfaces using molecular dynamics and hyper molecular dynamics

    Sanz-Navarro, C F


    The work presented in this thesis describes the results of Molecular Dynamics (MD) simulations applied to the interaction of silver clusters with graphite surfaces and some numerical and theoretical methods concerning the extension of MD simulations to longer time scales (hyper-MD). The first part of this thesis studies the implantation of clusters at normal incidence onto a graphite surface in order to determine the scaling of the penetration depth (PD) against the impact energy. A comparison with experimental results is made with good agreement. The main physical observations of the impact process are described and analysed. It is shown that there is a threshold impact velocity above which the linear dependence on PD on impact energy changes to a linear dependence on velocity. Implantation of silver clusters at oblique incidence is also considered. The second part of this work analyses the validity and feasibility of the three minimisation methods for the hyper-MD simulation method whereby time scales of an...

  13. Role of surface gauging in extended particle interactions: The case for spin

    Mazilu, Nicolae; Ghizdovat, Vlad; Agop, Maricel


    The matter, being extended in space, should be first characterized by a surface of separation from the empty space. This surface cannot be neatly, i.e. purely geometrically, defined. When it comes to extended particles, which thereby are to be considered the fundamental structural units of the matter, the physical evidence points out that they are not even stable: they are in a continuous transformation; and so is their limit of separation from space. The present work describes a concept of extended particle with special emphasis on this limit of separation. It turns out that the properties of inertia, as classically understood, are